Heat Transfer Enhancement Due To Surface Oxidation Of Methane On Platinum

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Heat Transfer Enhancement Due To Surface Oxidation Of Methane On Platinum
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english
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Kim,Sungsik
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University of Florida
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Gainesville, Fla.
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Master's ( M.S.)
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University of Florida
Degree Disciplines:
Mechanical Engineering, Mechanical and Aerospace Engineering
Committee Chair:
Mikolaitis, David W
Committee Members:
Hahn, David W
Segal, Corin

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catalytic -- enhancement -- methane
Mechanical and Aerospace Engineering -- Dissertations, Academic -- UF
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Mechanical Engineering thesis, M.S.
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theses   ( marcgt )
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Abstract:
A study of methane is conducted on the conditions of premixed lean methane air mixtures with platinum surface as a catalyst in one dimensional stagnation flow in steady state to understand enhancement of heat transfer under a new surface mechanism of methane oxidation. Premixed methane/air mixtures flowing onto platinum surface of various surface temperatures are simulated. Enhancement of heat transfer mechanism of catalytic methane oxidation is modeled based on GRI30 mechanism for gas reactions and Deutschmann mechanism for surface reactions. In the proposed surface mechanism, it is assumed that activated H2O and CO2 desorbs directly from platinum surface without elementary surface reaction and that activated H2O and CO2 are dissociated or deactivated by third body reactions. Thus, three elementary surface reactions are replaced in Deutschmann mechanism and four elementary reactions are added in GRI30 mechanism. Deutschmann mechanism and new catalytic methane mechanism are simulated and heat flux to non-reaction flow is calculated to see how much heat is required to maintain a given surface temperature. By comparing to conventional catalytic methane combustion, new mechanism shows different phenomena in ignition temperature, fuel consumption at each surface temperature most importantly, heat transfer to non-reacting flow where there is no reactions due to enhancement of heat transfer by adsorption and desorption. In addition, heat transfer to non-reacting flow and enhancement of heat transfer are different with different rates of dissociation and deactivation reactions. Because of insufficient information about heat transfer to non-reacting flow, more research on enhancement of heat transfer is required to prove this mechanism.
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In the series University of Florida Digital Collections.
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Statement of Responsibility:
by Sungsik Kim.
Thesis:
Thesis (M.S.)--University of Florida, 2011.
Local:
Adviser: Mikolaitis, David W.

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1 HEAT TRANSFER ENHANCEMENT DUE TO SURFACE OXIDATION OF METHANE ON PLATINUM By SUNGSIK KIM A THESIS PRESENTED TO THE GRADUATE SCHOOL OF THE UNIVERSITY OF FLORIDA IN PARTIAL FULFILLMENT OF THE REQUIREMENTS FOR THE DEGREE OF MASTER OF SCIENCE UNIVERSITY OF FLORIDA 2011

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2 2011 Sungsik Kim

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3 To my f amily

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4 ACKNOWLEDGMENTS I thank my parents to support me to study at University of Florida and sister to h elp me. Moreover, I thank my friend, Gobong to recommend me this school. And, I thank my advisor, Dr. David W. Mikolaitis to give me a chance to research methane under enhancement of heat transfer and to teach me numerical programs and chemical kinetics program. Finally, I thank my advisor to lead me to catalytic combustion field.

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5 TABLE OF CONTENTS page ACKNOWLEDGMENTS .................................................................................................. 4 LIST OF TABLES ............................................................................................................ 7 LIST OF FIGURES .......................................................................................................... 8 ABSTRACT ................................................................................................................... 11 CHAPTER 1 INTRODUCTION .................................................................................................... 13 1.1 Review of Catalytic Combustion ....................................................................... 13 1.1.1 Surface Reaction ..................................................................................... 14 1.1.2 Chem ical Kinetics .................................................................................... 15 1.1.3 Methane .................................................................................................. 16 1.1.4 Catalytic Methane Research ................................................................... 17 1.2 Motivation of Current Study .............................................................................. 20 2 EXPERIMENTAL METHOD .................................................................................... 22 2.1 Modeling Method .............................................................................................. 22 2.2 Simulation Method ............................................................................................ 27 2.3 Heat Transfer Calculation Method .................................................................... 30 2.4 Fuel Consumption ............................................................................................. 32 3 RESULTS AND DISCUSSION ............................................................................... 39 3.1 Analysis of Fuel Consumption and Mole Fraction ............................................. 39 3.1.1 New Mechanism with Faster Deactivation Reaction ................................ 39 3.1.2 New Mechanism with Faster Dissociation Reaction ................................ 40 3.2 Analysis of Heat Transfer .................................................................................. 40 3.2.1 New Mechanism with Faster Deactication Reaction ................................ 40 3.2.2 New Mechanism with Faster Dissociation R eaction ................................ 42 4 SUMMARY ............................................................................................................. 53 APPENDIX A ORIGINAL CATCOMB CODE ................................................................................ 55 B MODIFIED CATCOMB CODE FOR LOW IGNITION BRANCH ............................. 60 C HEAT TRANSFER IN CONVENTIONAL MECHANISM ......................................... 95

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6 D HEAT TRANSFER IN NEW MECHANISM WITH FASTER DEACTIVATION ......... 96 E ENHANCEMENT OF HEAT TRANSFER IN NEW MECHANISM WITH FASTER DEACTIVATION ..................................................................................................... 97 F HEAT TRANSFER IN LOW IGNITION BRANCH IN NEW MECHANISM WITH FASTER DISSOCIATION ..................................................................................... 100 G HEAT TRANSFER IN HIGH IGNITION BRANCH IN NEW MECHANISM ............ 104 H ENHANCEMENT OF HEAT TRANSER ................................................................ 106 LIST OF REFERENCES ............................................................................................. 115 BIOGRAPHICAL SKETCH .......................................................................................... 117

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7 LIST OF TABLES Table page 2 1 Detailed surface mechanism of Deutschmann ................................................... 33 2 2 NASA coefficients of H2O ................................................................................... 33 2 3 NASA coefficients of H2O* .................................................................................. 34 2 4 NASA coefficients of CO2 ................................................................................... 34 2 5 NASA coefficients of CO2* .................................................................................. 34 2 6 Enthalpy of species at 700K.. ............................................................................. 34 2 7 Surface r eactions in n ew m echanism ................................................................. 35 2 8 Gas r eactions in n ew m echanism with f aster d eactivation r eaction .................... 35 2 9 Gas r eactions in n ew m echanism with the f aster d issociation r eaction .............. 36

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8 LIST OF FIGURES Figure page 1 1 Surface r eaction p rocess .................................................................................... 21 2 1 Reaction p ath o f H(s) + OH(s) in Deutschmann m echanism. ............................. 36 2 2 Reaction path of OH(s) + OH(s) and H2O(s) in Deutschmann m echanism. ....... 36 2 3 Reaction path of CO(s) + O(s) and CO2(s) in Deutschmann m echanism ......... 37 2 4 R eaction path of reaction of H(s) + O(s) in modeling. ......................................... 37 2 5 Reaction path of CO(s) + O(s) in modeling. ........................................................ 37 2 6 Stagnation f low ................................................................................................... 38 2 7 Energy b alance ................................................................................................... 38 3 1 Mole f raction of species in Deutschmann at 900K .............................................. 44 3 2 Axial velocity p rofile in Deutschmann at 900K .................................................... 44 3 3 Temperature p rofile in Deutschmann at 900K .................................................... 44 3 4 Density p rofile in Deutschmann at 900K ............................................................. 45 3 5 Specific e nthalpy in Deutschmann at 900K ........................................................ 45 3 6 Mole f raction of species in n ew m echanism with f aster d eactivation at 900K ..... 46 3 7 Axial velocity p rofile in n ew m echanism with f aster d eactivation at 900K ........... 46 3 8 Temperature p rofile in n ew m echanism with f aster d eactivation at 900K ........... 46 3 9 Density p rofile in n ew m echanism with f aster d eactivation at 900K .................... 47 3 10 Specific e nthalpy in n ew m echanism with f aster d eactivation at 900K ............... 47 3 11 Mole f raction of species in n ew m echanism with f aster d issociation at 900K ..... 48 3 12 Axial velocity p rofile in n ew m echanism with f aster d issociation at 900K ........... 48 3 13 Temperature p rofile in n ew m echanism with f aster d issociation at 900K ........... 48 3 14 Density p rofile in n ew m echanism with f aster d issociation at 900K .................... 49 3 15 Specific e nthalpy in n ew m echanism with f aster d issociation at 900K ................ 49

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9 3 16 Heat t ransfer to n onr eacting f low in Deutschmann ............................................ 50 3 17 Heat t ransfer to n onr eacting f low in n ew m echanism with f aster d eactivation ... 50 3 18 Heat t ransfer to n onr eacting f low in conventional and n ew m echanism ............ 51 3 19 Enhancement of h eat t ransfer in n ew m echanism with f aster d eactivation ........ 51 3 20 Heat t ransfer to n onr eacting f low in n ew m echanism with f aster d issociation ... 52 3 21 Enhancement of h eat t ransfer in n ew m echanism with f aster d issociation ......... 52 C 1 Heat f lux to n onreacting f low in Deutschmann .................................................. 95 D 1 Heat f lux to n onreacting f low in n ew m echanism with f aster d eactivation ......... 96 E 1 Heat f lux to n onreacting f l ow f rom 320K to 560K in n ew m echanism with f aster d eactivation .............................................................................................. 97 E 2 Heat f lux to n onreacting f low f rom 570K to 800K in n ew m echanism with f aster d eactivation .............................................................................................. 98 E 3 Heat f lux to n onreacting f low f rom 820K to 1100K in n ew m echanism with f aster d eactivation .............................................................................................. 99 F 1 Heat f lux to n onreacting f low f rom 320K to 605K in l ow i gniti on b ranch in n ew m echanism ................................................................................................ 100 F 2 Heat f lux to n onreacting f low f rom 610K to 905K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 101 F 3 He at f lux to n onreacting f low f rom 910K to 1015.2K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 102 F 4 Heat f lux to n onreacting f low f rom 916K to 937K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 103 G 1 Heat f lux to n onreacting f low f rom 616.5K to910K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 104 G 2 Heat f lux to n onreacting f low f rom 915K to 1080K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 105 H 1 Enhancement of h eat t ransfer f rom 310K to 455K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 106 H 2 Enhancement of h eat t ransfer f rom 460K to 605K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 107

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10 H 3 Enhancement of h eat t ransfer f rom 610K to 755K in l ow i gnition b ranch in n e w m echanism ................................................................................................ 108 H 4 Enhancement of h eat t ransfer f rom 610K to 905K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 109 H 5 Enhancement of h eat t ransfer f rom 910K to 1015K in l ow i gnition b ranch in n ew m echanism ................................................................................................ 1 10 H 6 Enhancement of h eat t ransfer f rom 616.5K to 760K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 111 H 7 Enhancement of h eat t ransfer f rom 765K to 910K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 112 H 8 Enhancement of h eat t ransfer f rom 915K to 985K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 113 H 9 Enhancement of h eat t ransfer f rom 990K to 1080K in h igh i gnition b ranch in n ew m echanism ................................................................................................ 114

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11 Abstract of Thesis Presented to the Graduate School of the University of Florida in Partial Fulfillment of the Requirements for the Degree of Master of Science HEAT TRANSFER ENHANCEMENT DUE TO SURFACE OXIDATION OF METHANE ON PLATINUM By Sungsik Kim August 2011 Chair: Mikolaitis W, David Major: Mechanical Engineering A study of methane is conducted on the conditions of premixed lean methane air mixture s with platinum surface as a catalyst in one dimensional stagnation flow in steady state to understand enhancement of heat transfer under a new surface mechanism of methane oxidation Premixed met hane/air mixtures flow ing onto platinum surface of various su rface temperature s are simulated. Enhancement of heat transfer mechanism of catalytic methane oxidation is modeled based on GRI30 mechanism for gas reactions and Deutschmann mechanism for surface reac tions. In the proposed surface mechanism i t is assumed that activated H2O and CO2 desorbs directly from platinum surface without elementary surface reaction and that activated H2O and CO2 are dissociated or deactivated by third body reactions. Thus, three elementary surface reactions are replaced in Deutschmann mechanism and four elementary reactions are added in GRI30 mechanism. Deutschmann m echanism and new catalytic methane mechanism are simulated and heat flux to nonreaction flow is calculated to see how much heat is required to maintain a given surface temperature By comparing to conventional catalytic methane combustion, new mechanism shows different phenomena in ignition temperature, fuel consumption at each surface temperature,

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12 most importantly, heat transfer to nonreacting flow where there is no reactions due to enhancement of heat transfer by adsorption and desorption. In addition, heat transfer to nonreacting flow and enhancement of heat transfer are different with different rates of dissociation and deactivation reactions. Because of insuffici ent information about heat transfer to nonreacting flow more research on enhancement of heat transfer is required to prove this mechanism.

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13 CHAPTER 1 INTRODUCTION 1.1 Review of Catalytic Combustion Catalytic combustion becomes more an issue in that it reduces emission of NOx because of lower operating temperature. Generally, it works by providing an alternative mechanism involving a different transition state and lower activation energy The advantages of the catalytic combustion9 is that it does not require the presence of a flame, nor an ignition source like a spark or pilot flame, but t here is a minimum inlet gas temperature required to have a sufficiently high catalyst activity to achieve complete combust ion. Second, it is operated at low temperature in which NOx would not be formed. Thus, it is cleaner combustion process. Finally, it may enable the design of more compact furnaces and reactors heated by combustion reactions to be contemplated. Catalytic co mbustion is a heterogeneous reac tion that consists of two phase reaction which is a gas solid phase reaction. Surface reactions are important i n many combustion applications such as in wall recombination process during auto ignition, in coal combustion, in soot formation and oxidation, in catalytic combustion or in metal combustion. Rate of surface reaction varies with surface solid. It means that rate of surface reaction can be significantly increased or decreased by the catalyst13 that is substance attached to surface which affects rate of reaction without being consumed. If catalyst speed the reaction, it is called positive catalysts whereas if it slows the reaction, it is called inhibitors. And this phenomenon that rate of surface reaction is influenced by catalyst is called catalysis.

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14 1.1.1 Surface Reaction An early and important discovery in the history of surface catalysis was the observation by Faraday that molecules must first become attached to, or adsorb on, a surface before they can react. Fig ure 1 1 shows mechanism of surface reaction. First, gas molecules are adsorbed onto surface which is called adsorption, and surface reaction of molecules occurs on surface. After reaction occurs, products escape from surface so called desorption. According to Gardiner, the overall process of gas solid reactions7 can be divided into several subprocesses. 1) Transport of the reactant molecule to the surface by convection and/or diffusion. 2) Adsorption of the reactant molecules on the surface. 3) Elementary reaction steps, involving various combinations of adsorbed molecules the surface itself, and gas phase molecules. 4) Desorption of the product molecules from the surface. 5) Transport of the product molecules away from the surface by convection and/or diffusion. This is well known as the Langmuir Hinshelwood mechanism in the modern treatment of surface reaction. The mutual attraction between an approaching molecules and a surface can be attribute d to two types of interactions In the early 1900s, Langmuir first investi gated the process of adsorption and developed the ideas of sticking and trapping. There are two main types of adsorption, and they are distinctly different P hysisorption is the forces that are of a physical nature and the adsorption by physisorption is relatively weak. There is no direct chemical bond between the adsorbate and surface. The adsorbate is held by physical forces such as van der W aals forces. And chemisorption is considerably stronger and the adsorbed molecules are attached to the surfac e by

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15 valence forces of the same type as those occur ring between bound atoms in molecules. It occurs when the adsorbate and surface have a direct chemical bond causing the sharing of electrons. The concept of chemisorptions was developed by Taylor7, Keier a nd Roginsky7, Kummer and Emmett7, Constable7 and many others. T he Langmuir Rideal mechanism7 or Rideal Eley mechanism7 represents the reaction between a gas molecule and an adsorbed molecule. In the precursor mechanism7, species B is adsorbed on the metal catalyst surface, species A has just a momentary residence on the surface without forming a bond on the surface, and the reaction product AB is immediately formed. In the desorption of product species, molecules requires sufficient energy to overcome the bond strength between the adsorbed species and the surface. If the desorption process of product species does not occur quickly at the catalytic surface, product species can become saturated to stop the surface reaction process. 1.1.2 Chemical Ki netics All chemical reactions have different rate of reaction under same conditions It is affected by concentrations the chemical compounds, temperature, pressure, presence of a catalyst or inhibitor, and radiative effects. One step chemical reaction of arbitrary complexity can be represented by stoichiometric equation7. M M (1 1) Rate of reaction (RR)7 of a chemical product species is proportional to the products of the concentrations of the reacting chemical species.

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16 RR = = = k C (1 2) The coefficient k is the proportionality constant called the specific reactionrate constant. For a given chemical reaction, k is independent of the concentrations C(kmol/m3) and depends only on the temperature. The Swedish chemist and physicist Svante Arrhenius (18591927) stated that only those molecules that possess energy greater than a certain amount Ea will react and these highenergy, active molecules lead to products. Following is Arrhenius law7. k = ATexp ERT (1 3) Where ATb is the collision frequency and the exponential term is called the Bol t zmann factor that represents the fraction of collisions that have energy levels greater than the activation energy Ea and it is assumed to include the effect of the colli sion terms, the steric factor associated with the orientation of the colliding molecules, and the mild temperature dependence of the preexponential factor. The values of A, b whose value generally is between 0 and 1, and Ea are based on the nature of the elementary reaction. 1.1.3 Methane Methane12 is wellknown as natural gas. It is the princ iple component of natural gas. I t is discove red and isolated by Alessandro V olta between 1776 and 1778. It is attractive as a fuel because it reduces pollution and m aintains a clean and healthy environment and is abundant and is secure source of energy. Moreover, burning methane12 produces less carbon dioxide for each unit of heat released compared to

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17 other hydrocarbon fuels. It is used as a vehicle fuel and currently methane rocket research is being conducted by NASA14. 1.1.4 Catalytic Methane Research Olaf Deutschmann1 studied catalytic combustion and conversion of methane numerically in one dimensional flow configurations. In the catalytic combustion of methane, reactions of C1 and C2 species are included in homogeneous reactive flow, and surface reactions of catalytic methane oxidation includes 10 surface species and 26 reactions. CH4 air mixtures flow slowly onto a heated platinum foil. when cataly tic ignition temperature is reached(depending on CH4 air ratio) because of the exothermic surface reactions that release heat, catalyst temperature rises rapidly and when heat from surface reactions is over a critical value, the reaction becomes self ac celerating and a new stationary state controlled by mass transport. And after ignition, the global process is controlled by diffusion of reactants toward the catalyst and products desorbed from the catalyst when there are free surface sites on platinum for methane and oxygen. Since temperature is increased for uncovered surface site to ignite, the ignition temperature is increased as methaneoxygen ratio is decreased. Further increases of the foil t emperature after ignit i on results in homogeneous reaction i gnition because of the different gradient of mole fraction of methane between on the surface and near the surface. In the catalytic conversion of methane, hydrocarbon mechanism that consists of 618 elementary of 54 chemical species including reactions of C 1 C4 systems is used. Two models were made for catalytic conversion of methane with different surface mechanisms. In the first model, methane conversion to ethane and to ethylene continues since oxygen does not aff ect the production of the catalytic CH3 e ven though consumption of oxygen is fast so oxidation of methane is over. In the

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18 second model, it is concluded that the conversion process is almost over after all of oxygen is consumed. Olaf Deutschmann2 analyzed heterogeneous oxidation of methane on a platinum foil to simulate the experiments of W illiams et al6. It is concluded that as surface temperature i s increased by supplying electric power, ignition occurs around 600 Because surface temperature is different from temperature of a noncatalytic surface, it shows that heat generated by surface reactions is important. Also, it is found that gas phase reactions do not occur significantly due to the low temperature of the gases on the foil and that af ter ignition the power to the foil can be decreased to values below the ignition power without extinguishing the flame. Moreover, near the stoichiometric mixture, the chemical energy release is large enough to maint ain the system ignited and auto thermal b ehavior is found. Olaf Deutschmann3 investigated hydrogen assisted catalytic combustion of methane on platinum. It is made of experiment and two numerical simulation s. In the experiment, methane/hydrogen/air mixtures flow through platinum coated honeycomb monoliths. A n ignited pure hydrogen/air flow catalytically, and then methane is fed slowly with increasing its amount. It is concluded that the light off temperature of oxidation of methane decreases with increasing hydrogen content and that light off tem perature increase with increasing hydrogen feed. In the simulation of stagnation flow on to platinum foil, oxidation of hydrogen can easily cause a temperature where oxidation of methane begins in hydrogen assisted catalytic ignition. However, too high tem perature from hydrogen addition may damage catalyst and the surrounding technical device. In another simulation of flow via a single channel of honeycomb

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19 monolith, when a lean hydrogen/air mixture is fed, the catalyst ignites and all the hydrogen is consum ed and this leads to a rapid increase of monolith temperature whereas no significant amount of methane is converted without hydrogen addition and the catalyst temperature remains at 300K. Therefore, all the CH4 is completely consumed even for very low methane concentration with temperature over 800K because light off of methane combustion wi ll occur immediately. Finally, i t is concluded that hydrogen addition to the initial mixture makes catalytic combustion of methane on platinum light off. F.Moallemi4 analyzed catalytic combustion of methane air mixtures on platinum and palladium surface to see effects of operating temperature conditions on combustion, heat transfer efficiency and pollutant formation. It is f ound that surface temperature of Pd is higher than Pt with similar fuel concentration, and Pd yields higher flow rate. Moreover, Pd catalyst causes higher methane slippages which means methane leav es the surface faster than from a Pt catalyst. Therefore, i t is concluded that ignition occurs easily in Pd catalyst at lower flow rate and flashback is occurred during the ignition period at higher flow rate. C.A. Henry, D. Mikolaitis, P. Szedlacsek, and D.W. Hahn5 studied heat t ransfer under catalytic combustion of methane. It is focused on effect of heterogeneous chemistry on heat transfer enhancement. Heat t ransfer is measured under the condition of cat a lytic methane combustion using a concentric tube reactor with the catalytic reacti on occur r ing in the annular space and a non reaction, cooling flow passing through the center tube. In order to evaluate the local heat transfer flux to the reacting flow stream along the axial direction, detailed measurements of the cooling flow axial

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20 te mperature profile are combined with a Langmuir Hinshelwood mechanism for surface chemistry, and both local and global energy and species conservation. It is found that there is enhancements of 275% with respect to nonreacting convective heat flux for the fuel rich catalytic combustion of methane. Therefore, it is concluded that there is significant partitioning of the enthalpy of combustion in reacting cooling system. 1.2 Motivation of Current Study M any cataly tic methane researches have been conducted as expl ained above. There are many mechanisms for catalytic combustion. However, those are not focused on heat transfer to nonreacting flow Those concentrate on combustion process. Moreover, in classic convention heat transfer of reacti ng flow in catalytic combustion, heat release from surface reactions due to adsorption and desorption are not considered. Therefore, conventional mechanisms are not well matched with respect to heat transfer to nonreacting flow I t is needed to develop new mechanisms that considers heat release from sur face reactions due to adsorption and desorption of species to / from surface in heat transfer of reacting flow in catalytic combustion. An idea of new mechanism of catalytic methane is started from the research of C.A. Henry, D. Mikolaitis, P. Szedlacsek, and D.W. Hahn 5 that there is enhancement heat transfer to cooling flow due to surface reactions in catalytic methane. New mechanism of catalytic methane also considers heat transfer to nonreacting flow and heat from adsorption and desorption. It is based on Olaf Deutschmann mechanism2,10 for surface reactions and GRI30 mechanism10 for gas reactions. Three reactions are replaced in surface r e actions and four gas reactions are added i n GRI30 mechanism10 by considering enhancement of heat transfer.

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21 Figure 1 1 Surface r eaction p rocess

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22 CHAPTER 2 EXPERIMENTAL METHOD 2.1 Modeling Method Oxidation of methane with catalyst and that of with noncatalyst is different. With catalyst, some elementary reactions occur on the surface. Following is overall stoichiometric global reaction of methane with complete combustion CH4 + 2O2 => CO2 + 2H2O In general, it consist s of many elementary reactions, and if methane is not completely burned, unwanted products such as NOx, SOx, and CO are formed in gas reactions. In catalytic combustion, Deutschman n mechanism2,11 of methane is well known. New mechanism of enhancement of heat transfer is focused on H2O and CO2 because much energy is obtained from H2O and CO2 after surface reactions. Desorption of H2O and CO2 in Deutschmann mechanism2,11 occurs t hrough some elementary reactions on surface. Detailed Deutschmann mechanism2,11 is shown in Table 2 1 In conventional catalytic combustion of methane based on Deutschmann mechanism2,11, H2O and CO2 are desorbed by elementary reactions of H(s) + OH(s) <=> H2O(s) + Pt(s) OH(s) + OH(s) <=> H2O(s) + O(s) H2O(s) => H2O + Pt(s) CO(s) + O( s) => CO2(s) + Pt(s) CO2(s) => CO2 + Pt(s) where "=>" indicates irreversible reaction and "<=>" denotes reversible reaction.

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23 Unlike conventional catalytic combustion, mechanism of enhancement heat transfer is started from the assumption that a ctivated H2O and CO2 are desorbed directly from surface without sub reactions in Deutschmann mechanism2,11 if certain amount of energy that exceeds activation energies of a ctivated H2O and CO2. This mechanism is based on GRI30 mechanism10 that is optimized mechanism and designed to model natural gas combustion including NO formation and reburn chemistry for gas reactions and Deutschmann mechanism2,11 for surface reactions. Therefore, some gas reactions are added in GRI30 mechanism10 and some surface reactions are replaced according to the assumption. To be specific, i n modeling mechanism, activated H2O whose symbol is H2O* is formed by irreversible reactions of H(S) + OH(S) and OH(S) + OH(S) and activated H2O is dissociated into either H + OH or H2O + M. Moreover, activated CO2 whose symbol is CO2* is formed by the reaction of irreversible CO(S) + O(S) and it is dissociated into either CO + O or CO2 + M. Surface reactions that forms H2O* OH(s) + OH(s) => H2O* + O(s) + Pt(s) H(s) + OH(s) => H2O* + 2 Pt(s) F igure 2 4 shows detailed reaction path of the reactions in modeling. Dissociation of H2O* H2O* => H + OH H2O* + M => H2O + M Here, M indicates third body reaction. Activated H2O goes to stable state by transferring excess energy to M. Surface reaction that forms CO2*

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24 CO(s) + O(s) => CO2* + 2 Pt (s) This reaction path is shown in F igure 2 5 Dissociation of CO2* CO2* => CO + O CO2* + M => CO2 + M Activated CO2 becomes stable by giving energy to third body. In order to attain activation energies of modeled reactions, it is assumed that the activation energies of modeled reactions are enthalpy difference between H2O and H2O and CO2 and CO2*. Moreover, two modeled reactions which are H (s) + OH(s) <=> H2O(s) + PT(s) and CO(s) + O(s) => CO2(s) + PT(s) are consider ed in calculation. Before calculating the activation energies, it is assumed that state of activated H2O and CO2 are located at the barrier of surface reaction of H (s) + OH(s) <=> H2O(s) + PT(s) and CO(s) + O(s) => CO2(s) + PT(s) respectively. Figure 1 5 and 1 6 shows positions of activated H2O and CO2. Plus, it is assumed that entropy of H2O and H2O* is the same likewise CO2 and CO2*. Enthalpy of activated H2O and CO2 are calculated by N ASA polynomials with 7 NASA coefficients Enthalpy difference between H2O and CO2 and H2O and CO2* is hold constant in calculation. NASA Polynomials Equation s1 5 are below H RT = a+ aT 2 + aT3 + aT4 + aT5 + aT (2 1) S R = alnT + aT + aT2 + aT3 + aT4 + a (2 2)

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25 CR = a+ aT + aT+ aT + aT (2 3) where H is enthalpy that is defined as H ( T ) = H( 298K ) + (H ( T ) H ( 298K ) ) in which H is formation of enthalpy that is the heat evolved when 1 mole of the substance is formed from its elements in their respective standard state temperature of 298.15K, R is u niversal gas constant, T(K) is temperature, S (kJ/kmol/K) is entropy, C(kJ/K mol/K) is specific heat. a1, a2, a3, a4, a5, a6 and a7 are the numerical coefficients supplied in NASA thermodynamics files. According to the assumptions, enthalpy of H(s) and OH(s) is calculated by NASA Polynomials of Enthalpy at 700K and by adding the activation energy of the reaction H(s) + OH(s) <=> H2O(s) + PT(s) that is 17400 [J/mol], the state of activated H2O is attained. As for CO2*, state of CO( s) + O(s) is calculated by NASA Polynomials of Enthalpy at 700K, and by using the activation energy of the reaction of CO(s) + O(s) => CO2(s) + PT(s) that is 105000 [J/mol], the enthalpy of activated CO2* is attained. By comparing enthalpy of activation energies of H2O and CO2 with NASA coefficient of activated H2O and CO2 which is based on H2O and CO2, NASA coefficient of H2O* and CO2* are obtained. In order to set NASA coefficients of activated H2O and CO2 with the same entropy a1, a2, a3, a4,and a5 must be same as those of H2O and CO2 respectively. Therefore a6 of activated H2O and CO2 is set to 2.909093622 x 104 and 3.213429830 x 104 in low temperature range which ranges from 200K to 1000K and 2.900429710 x 104 and 3.213429830 x 104 in high temperature range which ranges from 1000K to 3500K respectively based on state of H2O and CO2. T able 2 2, 23, 2 4, and 25 show NASA coefficients of H2O, H2O*, CO2, CO2*.

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26 According to the assumption, activation energies of reactions of H(s) + OH(s) => H2O* + 2 Pt(s) and CO(s) + O(s) => CO2* + 2 PT(s) are easily set to 17400[J/mol] and 105000[J/mol] respectively since these are located at energy barrier of H(s) + OH(s) and CO(s) and O(s). Activation e nergies of the reactions of OH(s) + OH(s) => H2O* + O(s) + Pt(s ) is calculated by heat of combustion that is enthalpy difference between products and reactants. see Figure 2 4 and 25 OH(s) + OH(s) => H2O* + O(s) + Pt(s), Ea=88500 [J/mol] H(s) + OH(s) => H2O* + 2 Pt(s), Ea=17400 [J/mol] CO(s) + O(s) => CO2* + 2 PT(s), Ea=105000 [J/mol] Table 2 6 shows enthalpy of species calculated by NASA polynomials of enthalpy at 700K. Constants of A and b in ATb called Bolt zmann factor that represents collision frequency in Arrhenius law of above reactions ar e equal to those of the reaction of OH(s) + OH(s) <=> H2O(s) + O(s), H(s) + OH(s) <=> H2O(s) + Pt(s), and CO(s) + O(s) => CO2(s) + Pt(s) that is A = 3.70 x 1021 and b = 0 since reactants in three cases are the same. Summary of model ing surface reactions i s shown in T able 2 7 Activation energies of dissociation reactions are assumed that those values are zero wit h different collision frequency because there is no data for collision frequencies and activation energies of dissociation of H2O* and CO2* H2O* is dissociated quickly into either H + OH or H2O + M with different rate and CO2* does the same. In the modeling, it is assumed that the third body reaction, H2O* + M => H2O + M is much faster than dissociation of H2O* => H + OH since H2O* => H + OH is endothermic and H2O* + M => H2O + M is exothermic. The same as CO2*. T hus value A for first

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27 d issociation reaction is set to 1 .00 x 102. And value A for third body reaction is 3.00 x 108. Also, value A for CO2* => CO + O is 1 .00 x 102. A for the reaction of CO2* + M => CO2 + M is set to 3.00 x 108. Dissociation reactions are added in GRI30 mechanism10 additionally. Summary of modeled d issociation and deactivation reactions are shown in T able 2 8 In addition, opposite case that dissociation reaction is much faster than deactivation reaction by the third body reaction is simulated. See Table 2 9 In summary, three subreactions are replaced in Deutschmann mechanism2,11 of surface reactions and four dissociation reactions are added in GR I30 mechanism10 for gas reactions. 2.2 Simulation Method Numeri cal simulation is conducted by P ython with CANTERA17 that has been being developed by Dr. David G. Goodwin in Division Engineering and Applied Science in California Institution of Technology. It is being developed since 1997. It is capable of simulating thermodynamics properties, transport properties, chemi cal equilibrium, homogeneous and heterogeneous chemistry, reactor networks, one dimensional flames, electrochemistry, and reaction path diagrams. Catalytic combustion demo that is catcomb.py is used to simulate the modeling catalytic combustion and the conventional catalytic combustion. It is also modified to get solution for low ignition branch. GRI30 mechanism10 is used for gas reactions and Deutschmann mechanism2,11 is used for surface reactions. GRI30 mechanism10 consists of 325 elementary reactions and 53 species. 24 elementary surface reactions and 11 species on the surface in Deutschmann mechanism2,11. Stagnation flow is set up in the catalytic combustion in CANTERA17.

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28 Premixed Methane / air mixtures flow through configuration onto platinum surface. The length between an inlet and platinum surface is L = 10cm and the area of the platinum s urface is one square meter. Figure 2 6 shows the stagnation flow15. Pressure, inlet temperature, surface temperature, mass flow rate of mixtures, type of transport and composition of methane are variable. The lean mixtures are composed of 0.050 mole of methane, 0.21 mole of oxygen, 0.78 mole of nitrogen and 0.01 mole of argon as an initial condition. Reactive flow reacts on the interface of surface and gas. Premixed m ethane/ air mixtures with 300K flow in axial direction at the rate of 0.06 cm/s which is equal to 0.06 kg/m2/s under atmospheric pressure, and radical effect is neglected. Surface temperature is increased by outer heat source such as electric power from 330K to 1100K and heat flux to nonreacting flow is detected. Mass and energy balance equations7 are considered for steady state one dimensional flow in the simulation. T t = u T x + 1 C x T x hMw C (2 4) Yt = u Yx + 1 x DYx + (2 5) Where T(k) is temperature, u (m/s) is axial velocity, (kg/m3) is density of flow, C (J/mol/K) is specific heat, (w/m/K) is thermal conductivity, (mol/ m3) is net production rate of ith species, h is mass basis specific enthalpy, Mw is mole fraction of ith species, Y is mass fraction, and D ( m2/s) is diffus ion coefficient of ith species. Left hand side of each equation is zero because it is steady state.

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29 Surface coverage equation is used to calculate surface coverage. Surface coverage8 is the ratio of the number of adsorbate atoms per unit area to the number of surface atoms per unit area generally. The equation ( from D eutschmann1) used for calculation of surface coverage is following. ddt = s (2 6) Where is coverage of ith species, t is time, s is production rate of ith species on surface, and is surface site density of the catalyst that is platinum with 2.7360 x 109 mol/cm2 in this case. The equation is integrated in 1 second to get the surface coverage on platinum surface. Production rate16 is the different between creation and destruction rate of species. = C D (2 7) C = ( k + k ) (2 8) D = ( k + k ) (2 9) Where C is creation rate of ith species, D is destruction rate of species, and are stoichiometic coefficient of reactant and product of ith species respectively, k is forward rate of reaction of ith species, and k is reverse rate of reaction of i th species.

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30 In this simulation, hydrogen/air mixtures are calculated first to use as the initial estimate for the methane/air mixtures by using above equations. Temperature, axial velocity, specific enthalpy, density, mole fractions of each species profile s at each grid, and surface coverage are obtained from the simulation. 2.3 Heat Transfer Calculation Method Heat flux to nonreacting flow is obtained to see how much heat transfer s from 300K to 1100K Heat from the surface is obtained by two different ways. First approach is by energy balance5 in the configuration. In energy balance in the configuration, heat on the surface is heat that entering to the configuration minus summation of heat released f rom inlet to platinum surface to vertical direction. See Figure 2 7. Q = Q + Q (2 10) Q = uh (u u )( h+ h 2 ) (2 11) Where Q (w/ m2) is heat flux on the surface, (kg/m3) is density of methane/ air mixture at 300K before reaction occurs, u (m/s) is velocity of mixture entering the configuration which is same as mass flow rate that is 0.06(kg/s) and h (J/Kmol) is mass basis specific enthalpy of mixtures at 300K without reac tions. And, i indicates point of grid in axial direction between inlet and surface. First term on the right side means heat going into the configuration and second term on the right side shows heat going out from the configuration in vertical direction. Fi gure 2 7 shows scheme of direction of heat.

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31 Another approach is to calculate directly enhancement of heat transfer. Enhancement of heat transfer is heat transfer that is obtained by product of rate of activated species leaving surface and thier excess mole specific enthalpy Q = C h (2 12) C (Kmol/s/m2) is creation rate of ith species on the surface by modeled surface reaction that is calculated by rate of reaction, and h (KJ/Kmol) is molar basis specific enthalpy. H2O* is formed by reactions OH(s) + OH(s) => H2O* + O(s) + Pt(s) with 88500[J/mol] of activation energy and H(s) + OH(s) => H2O* + 2 Pt(s) with 17400[J/mol] of activation energy. CO2* is formed by reaction of CO(s) + O(s) => CO2* + 2 PT(s) with105000 [J/mol] of activati on energy. Therefore, h is 88500[J/mol], 17400[J/mol], and 105000[J/mol] respectively in this case. S ince h is enthalpy difference between activated species such as H2O* and CO2* and stable species such as H2O and CO2, this equation shows excess energy f ro m each modeled surface reaction when compared to conventional mechanism. Figure 2 8 Enhancement of heat t ransfer

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32 2.4 Fuel Consumption Fuel consumption is calculated with increasing surface temperature to see temperature where fuel is all burnt. New mechanism shows different fuel consumption at each temperature. Detail is explained in C hapter 3 It is calculated by product of ratio of mass fraction of fuel at the surface to initial mass fraction of fuel at z= 0m and z=0.1m Equation is following. Initial Mass Fraction of Fuel Mass Fraction of Fuel On The Surface Initial Mass Fraction of Fuel 100 (2 13) Briefly, modeling, simulation, heat transfer, and fuel consumption calculation method are explained in this chapter. New mechanism is m odeled with basis on D eutschmann mechanism2,11 for surface reactions and GRI30 mechanism10 for gas reactions with replacing and adding elementary reactions. And solution is obtained by mass, energy balance and surface coverage equations in simulation. In addition, By using solutions at each temperature, heat transfer on the right side of surface where t here is no reaction, enhanced heat transfer that is additional heat from surface reactions compared to conventional catalytic com bustion, and fuel consumpti on are calculated to see the difference between conventional mechanism and new mechanism. The results are explained in Chapter 3

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33 T able 2 1. Detailed surface mechanism of Deutschmann Deutschmann mechanism 2,11 of surface Reactions A (cm mol s) b E a (J/mol) (1) (2) (3) (4) (5) (6) (7) (8) (9) (10) (11) (12) (13) (14) (15) (16) (17) (18) (19) (20) (21) (22) (23) (24) H 2 + 2 Pt(s) => 2 H(s) 2 H(s) => H2 + 2 Pt(s) H + Pt(s) => H(s) O2 + 2 Pt(s) => 2 O(s) O2 + 2 Pt(s) => 2 O(s) 2 O(s) => O2 + 2 PT(s) O + Pt(s) => O(s) H2O + Pt(s) => H2O(s) H2O(s) => H2O + Pt(s) OH + Pt(s) => OH(s) OH(s) => OH + Pt(s) H(s) + O(s) <=> OH(s) + Pt(s) H(s) + OH(s) <=> H2O(s) + Pt(s) OH(s) + OH(s) <=> H2O(s) + O(s) CO + Pt(s) => CO(s) CO(s) => CO + Pt(s) CO2(s) => CO2 + Pt(s) CO(s) + O(s) => CO2(s) + Pt(s) CH4 + 2 Pt(s) => CH3(s) + H(s) CH3(s) + Pt(s) => CH2(s)s + H(s) CH2(s)s + Pt(s) => CH(s) + H(s) CH(s) + Pt(s) => C(s) + H(s) C(s) + O(s) => CO(s) + Pt(s) CO(s) + Pt(s) => C(s) + O(s) 4.45 x 10 10 3.70 x 1021 1.00 1.80 x 1021 2.30 x 10-2 3.70 x 1021 1.0 7.50 x 10-1 1.00 x 1013 1.0 1.0 x 1013 3.70 x 1021 3.70 x 1021 3.70 x 1021 1.618 x 1020 1.00 x 1013 1.00 x 1013 3.70 x 1021 4.6334 x 1020 3.70 x 1021 3.70 x 1021 3.70 x 1021 3.70 x 1021 1.00 x 1018 0.5 0 0 -0.5 0 0 0 0 0 0 0 0 0.5 0 0.5 0 0 0 0.5 0 0 0 0 0 0 67400 0 0 0 213200 0 0 40300 0 192800 11500 17400 48200 0 125500 20500 105000 0 20000 20000 20000 62800 184000 Table 2 2 NASA coefficients of H2O NASA Coefficients of H2O Low Temperature Range 200K 1000K High Temperature Range 1000K 3500K a 1 4.198640560 x 10 0 3.033992490 x 10 0 a 2 2.036434100 x 10 3 2.176918040 x 10 3 a 3 6.520402110 x 10 6 1.640725180 x10 7 a 4 5.487970620 x 10 9 9.704198700 x 10 11 a 5 1.771978170 x 10 12 1.682009920 x 10 14 a 6 3.029372670 x 10 +4 3.000429710 x 10 +4 a 7 8.490322080 x 10 1 4.966770100 x 10 0

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34 Table 2 3 NASA coefficients of H2O NASA Coefficients of H2O* Low Temperature Range 200K 1000K High Temperature Range 1000K 3500K a 1 4.198640560 x 10 0 3.033992490 x 10 0 a 2 2.036434100 x 10 3 2.176918040 x 10 3 a 3 6.520402110 x 10 6 1.640725180 x10 7 a 4 5.487970620 x 10 9 9.704198700 x 10 11 a 5 1.771978170 x 10 12 1.682009920 x 10 14 a 6 2.909093622 x 10 +4 2.900429710 x 10 +4 a 7 8.490322080 x 10 1 4.966770100 x 10 0 Table 2 4 NASA coefficients of CO2 NASA Coefficients of CO 2 Low Temperature Range 200K 1000K High Temperature Range 1000K 3500K a 1 2.356773520 x 10 0 3.857460290 x 10 0 a 2 8.984596770 x 10 3 4.414370260 x 10 3 a 3 7.123562690 x 10 6 2.214814040 x 10 6 a 4 2.459190220 x 10 9 5.234901880 x 10 10 a 5 1.436995480 x 10 13 4.720841640 x 10 14 a 6 4.837196970x 10 +4 4.875916600 x 10 14 a 7 9.901052220 x 10 0 2.271638060 x 10 0 Table 2 5 NASA coefficients of CO2* NASA Coefficients of CO 2 Low Temperature Range 200K 1000K High Temperature Range 1000K 3500K a 1 2.356773520 x 10 0 3.857460290 x 10 0 a 2 8.984596770 x 10 3 4.414370260 x 10 3 a 3 7.123562690 x 10 6 2.214814040 x 10 6 a 4 2.459190220 x 10 9 5.234901880 x 10 10 a 5 1.436995480 x 10 13 4.720841640 x 10 14 a 6 3.213429830 x 10 +4 3.213429830 x 10 14 a 7 9.901052220 x 10 0 2.271638060 x 10 0 Table 2 6 Enthalpy of species at 700K. H is calculated by (H/RT)*RT where R is gas constant that is 8.314[J/mol/K] and T is temperature. Species H/RT H [J/mol] H(s) 5.61807343242547 32696.0638 OH(s) 35.1834824436407 204760.8311 CO(s) 41.1300311398638 239368.5552 O(s) 41.1300311398638 103372.7744 Pt(s) 0 0 H2O* 37.3930957669273 217620.3387 H2O 39.111367881213 227620.3388 CO2* 41.364298169368 240731.9425 CO2 64.5609715979394 375731.9425

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35 Table 27 Surface r eactions in n ew m echanism Surface Reaction Mechanism Of Modeling A (cm mol s) b E a (J/mol) (1) (2) (3) (4) (5) (6) (7) (8) (9) (10) (11) (12) (13) (14) (15) (16) (17) (18) (19) (20) (21) (22) (23) (24) H 2 + 2 Pt(s) => 2 H(s) 2 H(s) => H2 + 2 Pt(s) H + Pt(s) => H(s) O2 + 2 Pt(s) = > 2 O(s) O2 + 2 Pt(s) => 2 O(s) 2 O(s) => O2 + 2 PT(s) O + Pt(s) => O(s) H2O + Pt(s) => H2O(s) H2O(s) => H2O + Pt(s) OH + Pt(s) => OH(s) OH(s) => OH + Pt(s) H(s) + O(s) <=> OH(s) + Pt(s) CO + Pt(s) => CO(s) CO(s) => CO + Pt(s) CO2(s) => CO2 + Pt(s) CH4 + 2 Pt(s) => CH3(s) + H(s) CH3(s) + Pt(s) => CH2(s)s + H(s) CH2(s)s + Pt(s) => CH(s) + H(s) CH(s) + Pt(s) => C(s) + H(s) C(s) + O(s) => CO(s) + Pt(s) CO(s) + Pt(s) => C(s) + O(s) OH(s) + OH(s) => H2O* + O(s) +Pt(s) H(s) + OH(s) => H2O* + 2 PT(s) CO(s) + O(s) => CO2* + 2 PT(s) 4.45 x 10 10 3.70 x 1021 1.00 1.80 x 1021 2.30 x 10-2 3.70 x 1021 1.0 7.50 x 10-1 1.00 x 1013 1.0 1.0 x 1013 3.70 x 1021 1.618 x 1020 1.00 x 1013 1.00 x 1013 4.6334 x 1020 3.70 x 1021 3.70 x 1021 3.70 x 1021 3.70 x 1021 1.00 x 1018 3.70 x 1021 3.70 x 1021 3.70 x 1021 0.5 0 0 -0.5 0 0 0 0 0 0 0 0 0.5 0 0 0.5 0 0 0 0 0 0 0 0 0 67400 0 0 0 213200 0 0 40300 0 192800 11500 0 125500 20500 0 20000 20000 20000 62800 184000 88500 17400 105000 Table 28 Gas r eactions in n ew m echanism with f aster d eactivation r eaction Dissociation Reactions in Modeling A (cm mol s) b Ea (J/mol) (1) (2) (3) (4) H2O* => H + OH H2O* + M => H2O + M CO2* => CO + O CO2* + M => CO2 + M 1 .00 x 10 2 3 00 x 108 1 .00 x 102 3.00 x 108 0 0 0 0 0 0 0 0

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36 Table 29 Gas r eactions in n ew m echanism with the f aster d issociation r eaction Dissociation Reactions in Modeling A (cm mol s) b E a (J/mol) (1) (2) (3) (4) H2O* => H + OH H2O* + M => H2O + M CO2* => CO + O CO2* + M => CO2 + M 3 .00 x 10 3 0.10 x 101 3 .00 x 103 0.10 x 10 1 0 0 0 0 0 0 0 0 F ig ure 2 1. Reaction p ath o f H(s) + OH(s) in Deutschmann m echanism Ea1 indicates activation energy of reaction of H(s) + OH(s) and Ea2 indicates activation energy of desorption of reaction of H2O(s).(Ea1=17400J/mol, and Ea2=40300J/mol) Figure 2 2. Reaction path of OH(s) + OH(s) and H2O(s) in Deutschmann m echanism. Ea1 is 48200J/mol and Ea2 is 40300J/mol.

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37 Figure 2 3. Reaction path of CO(s) + O(s) and CO2(s) in De utschmann m echanism. Ea1 is 105000J/mol and Ea2 is 20500J/mol. Figure 2 4. Left picture shows reaction path of reaction of H(s) + O(s) in modeling. Ea1 indicates activation energy of reaction H(s) + OH(s) => H2O. Dashed line show reaction path of modeling. Line is conventional reaction path. Right figure shows reaction path of reaction of H(s) + OH(s) => H2O* + 2pt(s). Ea1 indicates activation energy of above reaction. Figure 2 5. Reaction path of CO(s) + O(s) in modeling. Dashed line shows reaction path of modeling. Ea1 is activation energy of reaction of CO(s) + O(s) => CO2* + 2Pt(s), and the line shows conventional reaction path.

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38 Figure 2 6 Stagnation f low Figure 2 7 Energy b alance

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39 C HAPTER 3 RESULT S AND DISCUSSION The methods of modeling, simulation, heat transfer, enhancement of heat transfer and fuel consumption are explained in C hapter 2 In C hapter 3 heat transfer and enhancement of heat transfer and fuel consumption and behavior of new mechanism will be explained. In short, new mechanism shows different fuel consumption at each temperature, mole fraction, heat transfer, and behavior 3.1 Analysis of Fuel Consumption and Mole Fraction Simulation results show that fuel consumption and mole fraction of new mechanism are different f rom those of conventional catalytic methane mechanism at certain temperature. It is because new mechanism considers cooling heat transfer to nonreacting flow. And H2O* and CO2* are formed in new mechanism. Moreover, in the new mechanism more fuel is consumed at lower temperature than conventional mechanism. 3.1.1 New Mechanism with Faster Deactivation Reaction In case of conventional catalytic methane, fuel consumption is 55.66% at 900K whereas 63.59% at 900K in new mechanism of catalytic methane with fast er deactivation reactions Therefore, Fuel is consumed well in new mechanism under the same conditions such as initial mixture composition, pressure and gas inlet temperature. Thereby, much more heat transfers to nonreacting flow at the same temperature. It is shown that mole fraction is different in new mechanism. Mole fraction of H2O* and CO2* are added, and CH4 is consumed quickly and much more H2O and CO2 are formed as products.

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40 3.1.2 New Mechanism with Faster Dissociation Reaction In case of new mechanism with faster dissociation reaction, fuel consumption is 99.35% at 900K whereas all of methane consumed around 1100K in conventional case. This case shows the most fuel consumption amoung the mechanisms. Therefore, the most fuel is consumed in new mechanism with faster dissociation reactions under the same conditions such as initial mixture composition, pressure and gas inlet temperature. Thereby, the most heat transfers to nonreacting flow at the same temperature. Co mpared to those two mechanism, CH4 is consumed more quickly and the most H2O and CO2 are formed as products at the same temperature. 3.2 Analysis of Heat Transfer Heat flux to nonreacting flow is calculated by global energy balance equation5 by increasing surfac e temperature from 300K to 1100K. 3.2.1 New Mechanism with Faster Deactication Reaction In conventional catalytic methane, it shows that surface reactions start to occur at 760K since heat transfer to nonreacting flow starts to increase with increasing surface temperature while som e surface reactions start at 750K in new mechanism. Conventional catalytic methane shows that ignition occurs around 930K because since 930K heat is released from reactions whereas new mechanism of catalytic methane shows that ignition occurs around 913K. Result of heat transfer to nonreacting flow shows that in conventional catalytic methane with respect to heat transfer, heat should be added by about 930K to make ignition occur, when surface temperature is over 930K, heat is started to released to nonre acting flow. The Figure 3 16 shows heat flux to the nonreacting flow.

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41 In new mechanism, the shape of graph is similar to that in conventional catalytic methane. Detailed heat flux is shown in Figure 3 17. However, heat transfer to nonreacting flow is slightly larger than that in conventional catalytic mechanism. It is because there is excess heat transfer from adsorption and desorption of species such as H2O* and CO2*. When compared to conventional catal ytic mechanism, it shows that heat transfer to nonreacting flow is similar to that of conventional catalytic mechanism by 730K. This means that surface reactions that form H2O* and CO2* are inactive. However, slight difference of heat transfer to nonreac ting flow starts to show since 730K and it is larger as surface temperature is increased since surface reactions of OH(s) + OH(s) => H2O* + O(s) + Pt(s) H(s) + OH(s) => H2O* + 2 Pt(s), and CO(s) + O(s) => CO2* + 2 PT(s) start to occurs around 730K. A fter 1070K, heat transfer to nonreacting flow is suddenly increased as surface temperature is increased since at high temperature, gas reactions are dominant. See Figure 3 17 and Figure 318. Excess heat from the surface reaction that forms H2O* and CO2* is almost zero by 700K. After 700K excess heat from surface reactions starts to generate. Then, excess heat is suddenly increases as surface temperature is increased. Therefore, enhancement of heat transfer due to surface reactions results in slight difference of heat transfer to nonreacting flow between new mechanism and conventional catalytic mechanism. This means that much heat can be obtained from the reactions of OH(s) + OH(s) => H2O* + O(s) + Pt(s) H(s) + OH(s) => H2O* + 2 Pt(s), and CO(s) + O(s) => CO2* + 2 PT(s) At 990K enhancement of heat transfer to nonreacting flow starts to decrease and after 1070K it is suddenly drop with increasing surface temperature since at high temperature gas reactions are dominant. See Figure 3 19.

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42 3.2.2 New Mechani sm with Faster Dissociation Reaction Unlike heat transfer of conventional catalytic methane, new mechanism with faster dissociation reaction consists of high and low ignition branch. Detailed heat flux is shown in F igure 3 20. H eat transfer to nonreacting flow is calculated by increasing surface temperatur e from 300K to 1100K. In the low ignition branch, surface reaction is dominant but weak. Therefore, radicals such as H, O, OH, H2O, CO2 come off from the surface. As su rface temperature increases from 300K, more heat is needed to light off in low ignition branch. Heat transfer between 918K and 936K shows unusual phenomenon. Much more heat is needed to maintain surface temperature. This has not been discovered in this study. More experimental reserach is needed to find the reason. At 1015.2K small amount of heat is needed. This means that ignition occurs at this temperature, and reactions suddenly jump to the high ignition branch. In high branch, surface temperature should be cooled down to maintain combustion. More decreasi ng surface temperature leads to extinguishing flame at 616.5K with jumping to low branch. The reason why the amount of heat released from surface is suddenly increased from 1075K to 1080K is that even though gas reaction is dominant at this temperature, there is some of surface reaction, but at 1080K, there is no surface reaction at all By repeating increasing and decreasing surface temperature, it shows autothermal phenomenon. Combustion circulates from 1015.2K to 616.2K in the high branch and from 616.2K to 1015.2K in the low branch. When compared to heat transfer of conventional catalytic methane, it shows that much more complete combustion from 616.6K to 1015.2K after ignition occurs. Excess heat from the surface reaction that forms H2O* and CO2* is almost zero in low branch whereas in high branch much heat is released from the surface. This means

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43 that much heat can be obtained from the reactions of OH(s) + OH(s) => H2O* + O(s) + Pt( s) H(s) + OH(s) => H2O* + 2 Pt(s), and CO(s) + O(s) => CO2* + 2 PT(s) Figure 3 21 shows enhancement of heat transfer. Heat flux to nonreacting flow by global energy balance is different from that by enhancement of heat transfer. It shows that enhancement of heat flux is three times larger than heat transfer by global energy balance. Thus, according to this mechanism, more heat is obtained from surface reactions compared to conventional mechanism. Finally more experimental work s are required to get collision frequency and activation energy of modeled dissociation reactions and to correct new mechanism.

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44 Figure 3 1 Mole f raction of species in Deutschmann at 900K Figure 3 2 Axial velocity p rofile in Deutschmann at 900K Figure 3 3 Temperature p rofile in Deutschmann at 900K

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45 Figure 34 Density p rofile in Deutschmann at 900K Figure 3 5 Specific e nthalpy in Deutschmann at 900K

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46 Figure 3 6 Mole f r action of species in n ew m echanism with f aster d eactivation at 900K F igure 3 7 Axial velocity p rofile in n ew m echanism with f aster d eactivation at 900K Figure 3 8 Temperature p rofile in n ew m echanism with f aster d eactivation at 900K

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47 Figure 39 Density p rofile in n ew m echanism with f aster d eactivation at 900K Figure 3 10 Specific e nthalpy in n ew m echanism with f aster d eactivation at 900K

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4 8 Figure 3 11 Mole f r action of species in n ew m echanism with f aster d issociation at 900K Figure 3 12 Axial velocity p rofile in n ew m echanism with f aster d issociation at 900K Figure 3 13 Temperature p rofile in n ew m echanism with f aster d issociation at 900K

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49 Figure 314 Density p rofile in n ew m echanism with f aster d issociation at 900K Figure 3 15 Specific e nthalpy in n ew m echanism with f aster d issociation at 900K

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50 Figure 3 16 Heat t ransfer to n onr eacting f low in Deutschmann Figure 317 Heat t ransfer to n onr eacting f low in n ew m echanism with f aster d eactivation

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51 Figure 318 Heat t ransfer to n onr eacting f low in conventional and n ew m echanism Figure 3 19 Enhancement of h eat t ransfer in n ew m echanism with f aster d eactivation

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52 Figure 320 Heat t ransfer to n onr eacting f low in n ew m echanism with f aster d issociation Figure 3 21 Enhancement of h eat t ransfer in n ew m echanism w ith f aster d issociatio n

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53 CHAPTER 4 SUMMARY This mechanism of catalytic methane is postulated mechanism. New mechanism of catalytic methane under enhancement heat transfer is based on GRI30 mechanism10 for gas reactions and D eutschmann mechanism2,11 for surface reaction. This mechanism much more focuses on enhancement of heat transfer than combustion of reacting flow. Activated H2O and CO2 are desorbed directly from surface reactions and dissociated or deactivated into either H2O or H + OH, and either CO2 or CO + O with different collision frequency but zero activation energy. More experimental work is needed to measure activation energies and collision frequency of dissociation reactions of activated H2O and CO2 to correct this mechanism. Main features of new mechanis m are following. OH(s) + OH(s) => H2O* + O(s) +Pt(s) H(s) + OH(s) => H2O* + 2 PT(s) CO(s) + O(s) => CO2* + 2 PT(s) Those surface reactions represent that activated H2O and CO2 are desorbed directly from surface. H2O* => H + OH H2O* + M => H2O + M CO2* => CO + O CO2* + M => CO2 + M Those gas reactions represents dissociation of activated H2O and CO2 with different rate of reaction and zero activation energy in which dissociation reaction occurs automatically without putting energy.

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54 From the simulation, new mechanism shows different path. In New mechanism with faster deactivation, heat flux to nonreacting flow shows similar to conventional catalytic methane mechanism, but slightly more heat transfers to nonreacting flow due to enhancement of heat transfer. Moreover, enhancement of heat t r ansfer starts around 730K and increases with increasing surface temperature by 1000K and then starts to decrease and is suddenly decrease to zero at 1100K since gas reactions are dominant at high temperature. In New Mechanism with f aster d issociation i t consists of two different branches that is high and low ignition branch. Heat is put into surface by 1015.2K to ignite, and then reactions suddenly occur with jumping to high branch. After ignition occurs, surface should be cooled down by 616.5K and then jump to the low branch. In order to make automatically circulate combustion process in this region, heating process and cooling process are needed at low branch and high branch respectively. Amount of heat transfer to nonreacting flow in new mechanism is higher than that in conventional catalytic methane mechanism due to enhancement of heat transfer. And e nhancement of heat transfer where excess heat is released from modeled surface reactions is significantly different from heat flux that is calculated by global energy balance equation. This means that classic conventional heat transfer is needed to be corrected under surface reactions. Moreover, heat transfer to nonreacting flow is different in new mechanism according to rate of reactions of dissociation and deactivation. Finally, m uch more research is required to improve this new mechanism.

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55 APPENDIX A ORIGINAL CATCOMB CODE # CATCOMB -Catalytic combustion of methane on platinum. # # This script solves a catalytic combustion problem. A stagnation flow # is set up, with a gas inlet 10 cm from a platinum surface at 900 # K. The lean, premixed methane/air mixture enters at ~ 6 cm/s (0.06 # kg/m2/s), and burns catalytically on the platinum surface. Gas phase # chemistry is included too, and has some ef fect very near the # surface. # # The catalytic combustion mechanism is from Deutschman et al., 26th # Symp. (Intl.) on Combustion,1996 pp. 17471754 # # from Cantera import from Cantera.OneD import #from Cantera.OneD.StagnationFlow import StagnationFlow import math ############################################################### # # Parameter values are collected here to make it easier to modify # them p = OneAtm # pressure tinlet = 300.0 # Inlet temperature tsurf = 900.0 # surface temperature mdot = 0.06 # kg/m^2/s transport = 'Mix' # transport model # We will solve first for a hydrogen/air case to # use as the initial estimate for th e methane/air case # composition of the inlet premixed gas for the hydrogen/air case comp1 = 'H2:0.05, O2:0.21, N2:0.78, AR:0.01' # composition of the inlet premixed gas for the methane/air case comp2 = 'CH4:0.050, O2:0.21, N2:0.78, AR:0.01' # the initial grid, in meters. The inlet/surface separation is 10 cm. initial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1] # m

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56 # numerical parameters tol_ss = [1.0e5, 1.0e9] # [rtol, atol] for steady state problem tol_ts = [1.0e4, 1.0e9] # [rtol, atol] for time stepping loglevel = 5 # amount of diagnostic output # (0 to 5) refine_grid = 1 # 1 to enable refinement, 0 to # di sable ################ create the gas object ######################## # # This object will be used to evaluate all thermodynamic, kinetic, # and transport properties # # The gas phase will be taken from the definition of phase 'gas' in # input file 'ptcombust.cti,' which is a strippeddown version of # GRI Mech 3.0. gas = importPhase('ptcombust.cti','gas') gas.set(T = tinlet, P = p, X = comp1) ################ create the interface object ################## # # This object will be used to eval uate all surface chemical production # rates. It will be created from the interface definition 'Pt_surf' # in input file 'ptcombust.cti,' which implements the reaction # mechanism of Deutschmann et al., 1995 for catalytic combustion on # platinum. # surf_ phase = importInterface('ptcombust.cti','Pt_surf', [gas]) surf_phase.setTemperature(tsurf) # integrate the coverage equations in time for 1 s, holding the gas # composition fixed to generate a good starting estimate for the # coverages. surf_phase.advanceCoverages(1.0) # create the object that simulates the stagnation flow, and specify an # initial grid sim = StagnationFlow(gas = gas, surfchem = surf_phase, grid = initial_grid) # Objects of class StagnationFlow have members that represent the gas inlet ('inlet') and the surface ('surface'). Set some parameters of these objects.

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57 sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) sim.surface.set(T = tsurf) # Set error tolerances sim.set(tol = tol_ss, tol_time = tol_ts) # Method 'init' must be called before beginning a simulation sim.init() # Show the initial solution estimate sim.showSolution() # Solving problems with stiff chemistry coulpled to flow can require # a sequential approach where solutions are first obtained for # simpler problems and used as the initial guess for more difficult # problems. # start with the energy equation on (default is 'off') sim.set(energy = 'on') # disable the surface coverage equations, and turn off all gas and # surface chemistry. sim.surface.setCoverageEqs('off') surf_phase.setMultiplier(0.0); gas.setMultiplier(0.0); # solve the problem, refining the grid if needed, to determine the # nonreacting velocity and temperature distributions sim.solve(loglevel, refine_grid) # now turn on the surface coverage equations, and turn the # chemistry on slowly sim.surface.setCoverageEqs('on') for iter in range(6): mult = math.pow(10.0,(iter 5)); surf_phase.setMultiplier(mult); gas.setMultiplier(mult); print 'Multiplier = ',m ult sim.solve(loglevel, refine_grid); # At this point, we should have the solution for the hydrogen/air # problem. sim.showSolution()

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58 # Now switch the inlet to the methane/air composition. sim.inlet.set(X = comp2) # set more stringent grid refinement criteria sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) # solve the problem for the final time sim.solve(loglevel, refine_grid) # show the solution sim.showSolution() # save the solution in XML format. The 'restore' method can be used to restart # a simulation from a solution stored in this form. sim.save("catcomb.xml","sol") # save selected solution components in a CSV file for plotting in # Excel or MATLAB. # These methods return arrays containing the values at all grid points z = sim.flow.grid( ) T = sim.T() u = sim.u() V = sim.V() f = open('catcomb.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)','Tc(K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speci esNames())) for n in range(sim.flow.nPoints()): Tc=((T[n] 300)*tsurf)/(tsurf tinlet) + 300 sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], Tc, gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) # write the surface coverages to the CSV file writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations()

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59 names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f ,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() print 'solution saved to catcomb.csv' # show some statistics sim.showStats()

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60 APPENDIX B MODIFIED CATCOMB CODE FOR LOW IGNITION B RANCH # CATCOMB -Catalytic combustion of methane on platinum. # # This script solves a catalytic combustion problem. A stagnation flow # is set up, with a gas inlet 10 cm from a platinum surface at 900 # K. The lean, premixed methane/air mixture enters at ~ 6 cm/s (0.06 # kg/m2/s), and burns catalytically on the platinum surface. Gas phase # chemistr y is included too, and has some effect very near the # surface. # # The catalytic combustion mechanism is from Deutschman et al., 26th # Symp. (Intl.) on Combustion,1996 pp. 17471754 # # from Cantera import from Cantera.OneD import #from Cantera.OneD.StagnationFlow import StagnationFlow import math ############################################################### # # Parameter values are collected here to make it easier to modify # them p = OneAtm # pressure tinlet = 300.0 # Inlet temperature tstart = 700.0 # starting temperature tsurf = 1016.0 # surface temperature mdot = 0.06 # kg/m^2/s i = 1.0 # Increment of Surface Temperature transport = 'Mix' # transport model # We will solve first for a hydrogen/air case to # use as the initial estimate for the methane/air case # composition of the inlet premixed gas for the hydrogen/air case comp1 = 'H2:0.05, O2:0.21, N2:0.78, AR:0.01' # composition of the inlet premixed gas for the methane/air case comp2 = 'CH4:0.050, O2:0.21, N2:0.78, AR:0.01' # the initial grid, in meters. The inlet/surface separation is 10 cm.

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61 i nitial_grid = [0.0, 0.02, 0.04, 0.06, 0.08, 0.1] # m # numerical parameters tol_ss = [1.0e10, 1.0e10] # [rtol, atol] for steady state problem tol_ts = [1.0e4, 1.0e9] # [rtol, atol] for time stepping loglevel = 2 # amount of diagnostic output # (0 to 5) refine_grid = 1 # 1 to enable refinement, 0 to # disable ################ create the gas object ######################## # # This object will be used to evaluate all thermodynamic, kinetic, # and transport properties # # The gas phase will be taken from the definition of phase 'gas' in # input file 'ptcombust.cti,' which is a strippeddown version of # GRI Mech 3.0. gas = importPhase('ptcombust.cti','gas') gas.set(T = tinlet, P = p, X = comp1) ################ create the interface object ################## # # This object will be used to evaluate all surface chemical production # rates. It will be created from the interface definition 'Pt_surf' # in input file 'ptcombust.cti,' which implements the reaction # mechanism of Deutschmann et al., 1995 for catalytic combustion on # platinum. # surf_phase = importInterface('ptcombust.cti','Pt_surf', [gas]) surf_phase.setTemperature(481) surf_phase.advanceCoverages(1.0) sim = StagnationFlow(gas = gas, surfchem = surf_phase, grid = initial_grid) sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) sim.surface.set(T = 481) sim.set(to l = tol_ss, tol_time = tol_ts) sim.init() sim.showSolution() sim.set(energy = 'on') sim.surface.setCoverageEqs('off')

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62 surf_phase.setMultiplier(0.0); gas.setMultiplier(0.0); sim.solve(loglevel, refine_grid) sim.surface.setCoverageEqs('on') for iter in range(6): mult = math.pow(10.0,(iter 5)); surf_phase.setMultiplier(mult); gas.setMultiplier(mult); print 'Multiplier = ',mult sim.solve(loglevel, refine_grid); sim.showSolution() sim.inlet.set(X = comp2) sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) sim.solve(loglevel, refine_grid) sim.showSolution() surf_phase.setTemperature(500) surf_phase.advanceCoverages(1.0) sim = StagnationFlow(gas = gas, surfchem = surf_phase, grid = initial_grid) sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) sim.surface.set(T = 500) sim.set(tol = tol_ss, tol_time = tol_ts) sim.init() sim.showSolution() sim.set(energy = 'on') sim.surface.setCoverageEqs('off') surf_phase.setMultiplier(0.0); gas.setMultiplier(0.0); sim.solve(loglevel, refine_grid) sim.surface.setCoverageEqs('on') for iter in range(6): mult = math.pow(10.0,(iter 5)); surf_phase.setMultiplier(mult); gas.setMultiplier(mult); print 'Multiplier = ',mult sim.solve(loglevel, refine_gri d); sim.showSolution() sim.inlet.set(X = comp2) sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) sim.solve(loglevel, refine_grid) sim.showSolution() surf_phase.setTemperature(600) surf_phase.advanceCoverages(1.0) sim = StagnationFlow(gas = gas, surfchem = sur f_phase,

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63 grid = initial_grid) sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) sim.surface.set(T = 600) sim.set(tol = tol_ss, tol_time = tol_ts) sim.init() sim.showSolution() sim.set(energy = 'on') sim.surface.setCoverageEqs('off') surf_phase.setMultiplier(0.0); gas.setMultiplier(0.0); sim.solve(loglevel, refine_grid) sim.surface.setCoverageEqs('on') for iter in range(6): mult = math.pow(10.0,(iter 5)); surf_phase.setMultiplier(mult); gas.setMultiplier(mult); print 'Multiplier = ',mult sim.solve(loglevel, refine_grid); sim.showSolution() sim.inlet.set(X = comp2) sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) sim.solve(loglevel, refine_grid) sim.showSolution() while tstart < tsurf: tstart=tstart+ i surf_phase.setTemperature(tstart) surf_phase.advanceCoverages(1.0) sim = StagnationFlow(gas = gas, surfchem = surf_phase, grid = initial_grid) sim.inlet.set(mdot = mdot, T = tinlet, X = comp1) sim.surface.set(T = tstart) sim.set(tol = tol_ss, tol_time = tol_ts) sim.init() sim.showSolution() sim.set(energy = 'on') sim.surface.setCoverageEqs('off') surf_phase.setMultiplier(0.0); gas.setMultiplier(0.0); sim.solve(loglevel, refine_grid) sim.surface.setCoverageEqs('on') for iter in range(6): mult = math.pow(10.0,(iter 5)); surf_phase.setMultiplier(mult); gas.setMul tiplier(mult); print 'Multiplier = ',mult sim.solve(loglevel, refine_grid);

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64 sim.showSolution() sim.inlet.set(X = comp2) sim.setRefineCriteria(100.0, 0.15, 0.2, 0.0) sim.solve(loglevel, refine_grid) sim.showSolution() if tstart == 620: sim.save("620.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('620m5.csv','w') writeCSV(f, [ 'z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): si m.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpie s_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['n etproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 625: sim.save("625.xml","sol") z = sim.flow.grid() T = sim.T()

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65 u = sim.u() V = sim.V() f = open('625m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.s peciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFr actions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,[' nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 630: sim.save("630.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('630m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(ga s.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()]

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66 +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() na mes = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rx n])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_ph ase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRat e on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 635: sim.save("635.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('635m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conductic ity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn]))

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67 writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 640: sim.save("640.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('640m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas .speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() na mes = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.species Names())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates()))

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68 writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 645: sim.save("645.xml","sol") z = sim.fl ow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('645m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRat eConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list (gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 650: sim.save("650.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('650m5.csv','w')

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69 writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.therm alConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +li st(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 655: sim.save("655.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('655m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages()

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70 con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdr ateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.entha lpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surfac e'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 660: sim.save("660.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('660m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(ga s.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(l en(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConst ants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress()))

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71 writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 665: sim.save("665.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('665m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list( gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on t he surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close()

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72 elif tstart == 670: sim.save("670.xml","sol") z = s im.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('670m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) write CSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 675: sim.save("675.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('675m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames()))

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73 for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 680: sim.save("680.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('680m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(ga s.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)):

PAGE 74

74 writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 685: sim.save("685.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('685m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,[ 'fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase. enthalpies_RT()))

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75 writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the s urface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 690: sim.save("690.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('690.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() na mes = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesN ames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the sur face'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 695: sim.save("695.xml","sol") z = sim.flow.grid() T = sim.T()

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76 u = sim.u() V = sim.V() f = open('695.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.en thalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 700: sim.save("700.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('700m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3 )', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()]

PAGE 77

77 +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surf ace'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 705: sim.save("705.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('705m5.csv','w') writeCSV(f, [' z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim .setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn]))

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78 writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +l ist(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 710: sim.save("710.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('710m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNam es())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.species Names() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdra teconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +l ist(surf_phase.destructionRates()))

PAGE 79

79 writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() . . . elif tstart == 930: sim.save("930.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('930m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','therma l conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close()

PAGE 80

80 elif tstart ==935: sim.save("935.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('935m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim. setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surf ace','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 940: sim.save("940.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('940m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)']

PAGE 81

81 + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.mol eFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fw drateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==945: sim.save("945.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('945m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames()

PAGE 82

82 for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,[' destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 950: sim.save("950.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('950m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3 )', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_pha se.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames()))

PAGE 83

83 writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) wr iteCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==955: sim.save("955.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('955m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, [ 'species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 960:

PAGE 84

84 sim.save("960.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('960m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.therm alConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames ()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f ,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==965: sim.save("965.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('965m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()):

PAGE 85

85 sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) wr iteCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(s urf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRat e on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 970: sim.save("970.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('970m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(ga s.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(l en(names)):

PAGE 86

86 writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on t he surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==975: sim.save("975.xml","sol") z = si m.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('975m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) wr iteCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(s urf_phase.enthalpies_RT()))

PAGE 87

87 writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRat e on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 980: sim.save("980.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('980m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(ga s.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(l en(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phas e.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies '] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==985: sim.save("985.xml","sol") z = sim.flow.grid() T = sim.T()

PAGE 88

88 u = sim.u() V = sim.V() f = open('985m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(ga s.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on t he surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 990: sim.save("990.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('990m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','therma l conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()]

PAGE 89

89 +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surfac e'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates( ))) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==995: sim.save("995.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('995m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn]))

PAGE 90

90 writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) wr iteCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(s urf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRat e on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 1000: sim.save("1000.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('1000m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(g as.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range( len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_pha se.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +l ist(surf_phase.destructionRates()))

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91 writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==1005: sim.save("1005.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('1005m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart == 1010: sim.save("1010.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V()

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92 f = open('1010m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 's pecific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_pha se.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() elif tstart ==1015: sim.save("1015.xml","sol") z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('1015m5.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)', 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow .nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) writeCSV(f, ['species on the surface','converages','concentrations'])

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93 cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writ eCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_phase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +l ist(surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() else: pass else: # save selected solution components in a CSV file for plotting in # Excel or M ATLAB. # These methods return arrays containing the values at all grid points z = sim.flow.grid() T = sim.T() u = sim.u() V = sim.V() f = open('catcomb.csv','w') writeCSV(f, ['z (m)', 'u (m/s)', 'V (1/s)', 'T (K)', 'rho (kg/m3)' 'specific enthalpy (J/kg)','thermal conducticity (w/m2 k)'] + list(gas.speciesNames())+ list(gas.speciesNames())) for n in range(sim.flow.nPoints()): sim.setGasState(n) writeCSV(f, [z[n], u[n], V[n], T[n], gas.density(), gas.enthalpy_mass(), gas.thermalConductivity()] +list(gas.moleFractions()) +list(gas.creationRates())) # write the surface coverages to the CSV file

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94 writeCSV(f, ['species on the surface','converages','concentrations']) cov = sim.coverages() con = surf_phase.concentrations() names = surf_phase.speciesNames() for n in range(len(names)): writeCSV(f, [names[n], cov[n],con[n]]) for n in range(24): rxn=surf_phase.reactionEqn(n) writeCSV(f, list([rxn])) writeCSV(f,['fwdrateconst'] +list(surf_phase.fwdRateConstants())) writeCSV(f,['fwdrateprogress'] +list(surf_phase.fwdRatesOfProgress())) writeCSV(f,['species on the surface'] +list(gas.speciesNames()) +list(surf_ph ase.speciesNames())) writeCSV(f,['nasa enthalpies'] +list(gas.enthalpies_RT()) +list(surf_phase.enthalpies_RT())) writeCSV(f,['creationRate on the surface'] +list(surf_phase.creationRates())) writeCSV(f,['destructionRate on the surface'] +list (surf_phase.destructionRates())) writeCSV(f,['netproductionRate on the surface'] +list(surf_phase.netProductionRates())) f.close() print 'solution saved to catcomb.csv' # show some statistics sim.showStats()

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95 APPENDIX C HEAT TRANSFER IN CONVENTIONAL MECHANISM Figure C 1 Heat f lux to n onreacting f low in Deutschmann

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96 APPENDIX D HEAT TRANSFER IN NEW MECHANISM WITH FASTE R DEACTIVATION Figure D 1 Heat f lux to n onreacting f low in n ew m echanism with f as ter d e a ctivation

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97 APPENDIX E ENHANCEMENT OF HEAT TRANSFER IN NEW MECHANISM WITH FASTER DEACTIVATION Figure E 1 Heat f lux to n onreacting f low f r om 320K to 560K in n ew m echanism with f aster d eactivation

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98 Figure E 2 Heat f lux to n onreacting f low f rom 570K to 800K in n ew m echanis m with f aster d eactivation

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99 Figure E 3 Heat f lux to n onreacting f low f rom 820K to 1100K in n ew m echanism with f aster d eactivation

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100 APPENDIX F HEAT TRANSFER IN LOW IGNITION BRANCH IN NEW MECHANISM WITH FASTER DISSOCIATION Figure F1 Heat f lux to n onreacting f low f rom 320K to 605K in l ow i gnit ion b ranch in n ew m echanism

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101 Figure F2 Heat f lux to n onreacting f low f rom 610K to 905K in l ow i gnition b ranch in n ew m echanism

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102 Figure F3 Heat f lux to n onreacting f low f rom 910K to 1015.2K in l ow i gnition b ranch in n ew m echani sm

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103 Figure F4 Heat f lux to n onreacting f low f rom 916K to 937K in l ow i gnition b ranch in n ew m echani sm

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104 APPENDIX G HEAT TRANSFER IN HIGH IGNITION BRANCH IN NEW MECHANISM Figure G 1 Heat f lux to n onreacting f low f rom 616.5K to 910K in h igh i gnition b ranch in n ew m echanism

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105 Figure G 2 Heat f lux to n onreacting f low f rom 915K to 1080K in h igh i gnition b ranch in n ew m echanism

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106 APPENDIX H ENHANCEMENT OF HEAT TRANSER Table shows enhancement of heat transfer from surface reactions of OH(s) + OH(s) => H2O* + O(s) +Pt(s), H(s) + OH(s) => H2O* + 2 PT(s), and CO(s) + O(s) => CO2* + 2 PT(s) Figure H 1 Enhancement of h eat t ransfer f rom 310K to 455K in l ow i gnition b ranch in n ew m echanism

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107 Figure H 2 Enhancement of h eat t ransfer f rom 460K to 605K in l ow i gnition b ranch in n ew m echanism

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108 Figure H 3 Enhancement of h eat t ransfer f rom 610K to 755K in l ow i gnition b ranch in n ew m echanism

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109 Figure H 4 Enhancement of h eat t ransfer f rom 610K to 905K in l ow i gnition b ranch in n ew m echanism

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110 Figure H 5 Enhancement of h eat t ransfer f rom 910K to 1015K in l ow i gnition b ranch in n ew m echanism

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111 Figure H 6 Enhancement of h eat t ransfer f rom 616.5K to 760K in h igh i gnition b ranch in n ew m echanism

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112 Figur e H 7 Enhancement of h eat t ransfer f rom 765K to 910K in h igh i gnition b ranch in n ew m echanism

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113 Figure H 8 Enhancement of h eat t ransfer f rom 915K to 985K in h igh i gnition b ranch in n ew m echanism

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114 Figure H 9 Enhancement of h eat t ransfer f rom 990K to 1080K in h igh i gnition b ranch in n ew m echanism

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115 LIST OF REFERENCES [ 1 ] Deutschmann, O. Behrendt F. and Warnatz J. "Formal treatment of catalytic combustion and catalytic conversion of methane", Catalysis Today Vol 46, 1998, pp. 155163 [ 2 ] Deutschmann, O. Behrendt F. and Warnatz J. "Modelling and simulation of heterogeneous oxidation of methane on a platinum foil ", Catalysis Today Vol 21, 1994, pp. 461470 [ 3 ] Deutschmann, O. Maier L.I., Riedel, U. Stroemman A.H. and Dibble R.W "Hydrogen assisted catalytic combustion of methane on platinum", Catalysis Today Vol 59, 2000, pp. 141150 [ 4 ] Moallemi F. Batley G. Dupont V Foster T.J Pourkashanian, M. and Williams, A., "Chemical modelling and measurements of the catalytic combustion of CH4/air mixture on platinam and palladium catalysts ", Catalysis Today Vol 47, 1999, pp. 235244 [ 5 ] Henry C.A. Mikolaitis W Szedlacsek P. and Hahn, D.W. "Investigation of Heat Transfer under Catalyti c Combustion of Methane: Effect of Het erogeneous Chemistry on Heat Tr a n sfer Enhancement" [6] Williams W.R., Stenzel M.T., sing X. and Schmidt L.D., Bifurcation behavior in homogeneous heterogeneous combustion: I. Experimental results over platinum Combust and Flame, Vol 84, 1991, pp. 277291 [ 7 ] Kuo K.K. (2005) Principles of Combustion Second Edition, Hoboken, New Jersey, John Wiley & Sons [ 8 ] McCash E.M.(2001) Surface Chemistry Oxford, New York, Oxford University Press [ 9 ] Hayes R.E. and Kolaczkowski S.T.(1997) Introduction to Catalytic Combustion Amsterdam, Netherlands, Gordon and Breach Science [ 10] Frenklach, M., Bowman T., Smith G., and Gardiner B. GRI Mech ", 2000, Gas Research Institute, http://www.me.berkeley.edu/gri mech/ July 2011 [ 11] Deutschmann, O. "Surface Mechanism of the CH4 O2 Reactions on Platinum", 1995, Heidelberg University, http://www.detchem.com/mechanisms.html July 2011 [ 12] Wikipedia, "Methane", Wikipedia, http://en.wikipedia.org/wiki/Methane, July 2011 [ 13] Wikipedia, "Catalysis", Wikipedia, http://en.wikipedia.org/wiki/Catalysis July 2011

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116 [ 14] Martin K.K., and Rachul L. NASA Glenn Tests Alternative Green Rocket Engine", 2010, http://www.nasa.gov/centers/glenn/news/pressrel/2010/10049_green.html July 2011 [ 15] Goodwin, D.G. "Defining Phases and Interfaces Cantera 1.5", Division of Engineering and Applied Science, California Institute of Technology, August 14, 2003 [ 1 6 ] Goodwin, D.G., "Cantera User's Guide Fortran Version Release 1.2", Division of Engineering and Applied Science, California Institute of Technology, Nove mber, 2001 [ 1 7 ] Goodwin, D.G. "CANTERA" Division of Engineering and Applied Science, California Institute of Technology

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117 BIOGRAPHICAL SKETCH Sungsik Kim was born in Seoul, Korea in 1983. He majored in n uclear e ngineering Kyung Hee University and received a Bachelor of Engineering degree in n uclear e ngin eering in 2008. He switched to m echanical and a erospace e ngineering in 2009 when he attended University of Florida, Gainesville. He received a Master of Science d egree in mechanical and aerospace engineering in 2011. His research interests are catalytic combustion, combustion process and emission control, and alternative fuel engines.