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Journal articles on the topic 'Detailed chemical kinetic mechanism'

Author: Grafiati

Published: 8 June 2024

Last updated: 31 July 2025

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1

Dai, Qian, and Hua Ye Guan. "A New Skeletal Chemical Kinetic Mechanism of Ethanol Combustion for HCCI Engine Simulation." Advanced Materials Research 614-615 (December 2012): 381–84. http://dx.doi.org/10.4028/www.scientific.net/amr.614-615.381.

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According to the detailed chemical kinetic mechanism of ethanol proposed by the U．S．Lawrence Livermore Laboratory, this paper analyzes the main approach of ethanol oxidation. Based on the detailed chemical kinetics mechanism, a skeletal chemical reaction mechanism is presented by reaction path analysis．Thus a simplified model is constructed, which consists of 26 species and 26 reactions．And then the comparative studies were given between the simplified model and the detailed model．The simulation results show that simplified model and detailed model have good consistency.

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2

Bunev, V. A., and A. P. Senachin. "Numerical Simulation of Hydrogen Oxidation at High Pressures Using Global Kinetics." Izvestiya of Altai State University, no. 1(123) (March 18, 2022): 83–88. http://dx.doi.org/10.14258/izvasu(2022)1-13.

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This paper has developed and presented a new equation for the global kinetics (macrokinetics) of hydrogen oxidation at high pressures. It is based on equations for calculations of the self-ignition processes of hydrogen-air mixtures in homogeneous chemical reactors using the equations of the detailed kinetic mechanism. The choice of a detailed kinetic mechanism that describes the processes at high pressures well enough is based on a comparative analysis of a significant number of references, some of which are given in the paper. Various detailed kinetic mechanisms are compared by testing the p

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3

PETROVA, M., and F. WILLIAMS. "A small detailed chemical-kinetic mechanism for hydrocarbon combustion." Combustion and Flame 144, no. 3 (2006): 526–44. http://dx.doi.org/10.1016/j.combustflame.2005.07.016.

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4

Herbinet, Olivier, William J. Pitz, and Charles K. Westbrook. "Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate." Combustion and Flame 154, no. 3 (2008): 507–28. http://dx.doi.org/10.1016/j.combustflame.2008.03.003.

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5

Schmidt, Marleen, Celina Anne Kathrin Eberl, Sascha Jacobs, Torsten Methling, Andreas Huber, and Markus Köhler. "Automatic Extension of a Semi-Detailed Synthetic Fuel Reaction Mechanism." Energies 17, no. 5 (2024): 999. http://dx.doi.org/10.3390/en17050999.

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To identify promising sustainable fuels, e.g., to select novel synthetic fuels with the greatest impact on minimizing global warming, new methods for rapid and economical technical fuel assessment are urgently needed. Here, numerical models that are capable of predicting technical key data quickly and without experimental setup are necessary. One method is the use of chemical kinetic models, which are able to predict the technical key parameters related to combustion behavior. For a rapid technical fuel assessment, these chemical kinetic models need to be validated for new fuel components and

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6

Naik, Chitralkumar V., Karthik V. Puduppakkam, Abhijit Modak, et al. "Detailed chemical kinetic mechanism for surrogates of alternative jet fuels." Combustion and Flame 158, no. 3 (2011): 434–45. http://dx.doi.org/10.1016/j.combustflame.2010.09.016.

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7

Pang, Hao-Wei, Michael Forsuelo, Xiaorui Dong, Ryan E. Hawtof, Duminda S. Ranasinghe, and William H. Green. "Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column." Industrial & Engineering Chemistry Research 62, no. 36 (2023): 14266–85. https://doi.org/10.5281/zenodo.7847648.

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This contains the supporting information for our paper: Pang, H. W., Forsuelo, M., Dong, X., Hawtof, R. E., Ranasinghe, D. S., & Green, W. H. (2023). Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column. <em>Industrial & Engineering Chemistry Research</em>, <em>62</em>(36), 14266-14285. https://pubs.acs.org/doi/10.1021/acs.iecr.3c01461. It includes: Aspen model backup file, simulation output files, and relevant figures The submission scripts, simulation output files, and the relevant figures for the debutanizer fouling model. The m

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8

Bykov, V., V. V. Gubernov, and U. Maas. "Mechanisms performance and pressure dependence of hydrogen/air burner-stabilized flames." Mathematical Modelling of Natural Phenomena 13, no. 6 (2018): 51. http://dx.doi.org/10.1051/mmnp/2018046.

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The kinetic mechanism of hydrogen combustion is the most investigated combustion system. This is due to extreme importance of the mechanism for combustion processes, i.e. it is present as a sub-mechanism in all mechanisms for hydrocarbon combustion systems. Therefore, detailed aspects of hydrogen flames are still under active investigations, e.g. under elevated pressure, under conditions of different heat losses intensities and local equivalence ratios etc. For this purpose, the burner stabilized flame configuration is an efficient tool to study different aspects of chemical kinetics by varyin

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9

Zettervall, Niklas, Christer Fureby, and Elna J. K. Nilsson. "Reduced Chemical Kinetic Reaction Mechanism for Dimethyl Ether-Air Combustion." Fuels 2, no. 3 (2021): 323–44. http://dx.doi.org/10.3390/fuels2030019.

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Development and validation of a new reduced dimethyl ether-air (DME) reaction mechanism is presented. The mechanism was developed using a modular approach that has previously been applied to several alkane and alkene fuels, and the present work pioneers the use of the modular methodology, with its underlying H/C1/O base mechanism, on an oxygenated fuel. The development methodology uses a well-characterized H/C1/O base mechanism coupled to a reduced set of fuel and intermediate product submechanisms. The mechanism for DME presented in this work includes 30 species and 69 irreversible reactions.

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10

Miyoshi, Akira. "OS3-1 KUCRS - Detailed Kinetic Mechanism Generator for Versatile Fuel Components and Mixtures(OS3 Application of chemical kinetics to combustion modeling,Organized Session Papers)." Proceedings of the International symposium on diagnostics and modeling of combustion in internal combustion engines 2012.8 (2012): 116–21. http://dx.doi.org/10.1299/jmsesdm.2012.8.116.

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11

Ennetta, Ridha, Mohamed Hamdi, and Rachid Said. "Comparison of different chemical kinetic mechanisms of methane combustion in an internal combustion engine configuration." Thermal Science 12, no. 1 (2008): 43–51. http://dx.doi.org/10.2298/tsci0801043e.

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Three chemical kinetic mechanisms of methane combustion were tested and compared using the internal combustion engine model of Chemkin 4.02 [1]: one-step global reaction mechanism, four-step mechanism, and the standard detailed scheme GRIMECH 3.0. This study shows good concordances, especially between the four-step and the detailed mechanisms in the prediction of temperature and main species profiles. But reduced schemes were incapables to predict pollutant emissions in an internal combustion engine. The four-step mechanism can only predict CO emissions but without good agreement.

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12

Karra, Sankaram B., and Selim M. Senkan. "A detailed chemical kinetic mechanism for the oxidative pyrolysis of chloromethane." Industrial & Engineering Chemistry Research 27, no. 7 (1988): 1163–68. http://dx.doi.org/10.1021/ie00079a013.

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13

Hamdane, S., Y. Rezgui, and M. Guemini. "A detailed chemical kinetic mechanism for methanol combustion in laminar flames." Kinetics and Catalysis 53, no. 6 (2012): 648–64. http://dx.doi.org/10.1134/s0023158412060055.

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14

Poon, Hiew Mun, Hoon Kiat Ng, Su Yin Gan, Kar Mun Pang, and Jesper Schramm. "Chemical Kinetic Mechanism Reduction Scheme for Diesel Fuel Surrogate." Applied Mechanics and Materials 541-542 (March 2014): 1006–10. http://dx.doi.org/10.4028/www.scientific.net/amm.541-542.1006.

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In this study, performance of the DRG-based chemical kinetic mechanism reduction techniques was evaluated using a diesel fuel surrogate model, which is the n-hexadecane mechanism. Following that, a new mechanism reduction scheme was developed to generate a reduced mechanism which is suitable to be applied in diesel engine applications.As a result, areduced mechanism with 49 species and 97 elementary reactions was successfully derived from the detailed mechanismwithan overall 97% reduction in species number and computational runtime in zero-dimensional closed homogeneous batch reactor simulatio

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15

Curran, Henry J. "Developing detailed chemical kinetic mechanisms for fuel combustion." Proceedings of the Combustion Institute 37, no. 1 (2019): 57–81. http://dx.doi.org/10.1016/j.proci.2018.06.054.

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16

Liang, Junjie, Qianlong Zhang, Yijun Heng, et al. "Development of a Detailed Chemical Kinetic Model for 1-Methylnaphthalene." Molecules 29, no. 23 (2024): 5660. https://doi.org/10.3390/molecules29235660.

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1-Methylnaphthalene is a critical component for constructing fuel surrogates of diesel and aviation kerosene. However, the reaction pathways of 1-methylnaphthalene included in existing detailed chemical kinetic models vary from each other, leading to discrepancies in the simulation of ignition and oxidation processes. In the present study, reaction classes and pathways involved in the combustion of 1-methylnaphthalene were analyzed, and effects of rate constants of reactions related to 1-methylnaphthalene and its significant intermediates on ignition delay times and species concentration profi

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17

Zhang, Defu, Fang Wang, Yiqiang Pei, Jiankun Yang, Dayang An, and Hongbin Hao. "Combustion Characteristics of N-Butanol/N-Heptane Blend Using Reduced Chemical Kinetic Mechanism." Energies 16, no. 12 (2023): 4768. http://dx.doi.org/10.3390/en16124768.

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The detailed mechanisms of n-heptane and n-butanol were reduced for the target condition of ignition delay time using the direct relationship diagram method based on error transfer, the direct relationship diagram method based on coupling error transfer and sensitivity analysis, and the total material sensitivity analysis method. The reduced n-heptane (132 species and 585 reactions) and n-butanol (82 species and 383 reactions) were used to verify the ignition delay time and concentrations of the major species, respectively. The results showed that the reduced mechanism has a good prediction ab

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18

Herbinet, Olivier, William J. Pitz, and Charles K. Westbrook. "Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate." Combustion and Flame 157, no. 5 (2010): 893–908. http://dx.doi.org/10.1016/j.combustflame.2009.10.013.

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19

Ehrhardt, Jordan, Julien Glorian, Léo Courty, Barbara Baschung, and Philippe Gillard. "Detailed kinetic mechanism for nitrocellulose low temperature decomposition." Combustion and Flame 258 (December 2023): 113057. http://dx.doi.org/10.1016/j.combustflame.2023.113057.

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20

Xia, Xiaoqiao. "Reduced Chemical Kinetic Models of DME Based on Variance Filtering Method." Applied Science and Innovative Research 8, no. 1 (2024): p127. http://dx.doi.org/10.22158/asir.v8n1p127.

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Based on the variance value of each species concentration during the combustion process, a new chemical mechanism reduction method is proposed. The data sets which are the molar concentration of each species are generated based on numerical results of zero-dimensional homogeneous ignition process using detailed chemical kinetic mechanisms under various operating conditions. By calculating and analyzing the variance value of each species concentration during the combustion process to determine the contribution of each species to the combustion process, and by selecting a suitable threshold valu

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21

Fisher, E. M., W. J. Pitz, H. J. Curran, and C. K. Westbrook. "Detailed chemical kinetic mechanisms for combustion of oxygenated fuels." Proceedings of the Combustion Institute 28, no. 2 (2000): 1579–86. http://dx.doi.org/10.1016/s0082-0784(00)80555-x.

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22

Zettervall, Niklas, Christer Fureby, and Elna J. K. Nilsson. "Evaluation of Chemical Kinetic Mechanisms for Methane Combustion: A Review from a CFD Perspective." Fuels 2, no. 2 (2021): 210–40. http://dx.doi.org/10.3390/fuels2020013.

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Methane is an important fuel for gas turbine and gas engine combustion, and the most common fuel in fundamental combustion studies. As Computational Fluid Dynamics (CFD) modeling of combustion becomes increasingly important, so do chemical kinetic mechanisms for methane combustion. Kinetic mechanisms of different complexity exist, and the aim of this study is to review commonly used detailed, reduced, and global mechanisms of importance for CFD of methane combustion. In this review, procedures of relevance to model development are outlined. Simulations of zero and one-dimensional configuration

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23

Naik, C. V., C. K. Westbrook, O. Herbinet, W. J. Pitz, and M. Mehl. "Detailed chemical kinetic reaction mechanism for biodiesel components methyl stearate and methyl oleate." Proceedings of the Combustion Institute 33, no. 1 (2011): 383–89. http://dx.doi.org/10.1016/j.proci.2010.05.007.

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24

Cowart, J. S., J. C. Keck, J. B. Heywood, C. K. Westbrook, and W. J. Pitz. "Engine knock predictions using a fully-detailed and a reduced chemical kinetic mechanism." Symposium (International) on Combustion 23, no. 1 (1991): 1055–62. http://dx.doi.org/10.1016/s0082-0784(06)80364-4.

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25

Bloss, C., V. Wagner, M. E. Jenkin, et al. "Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons." Atmospheric Chemistry and Physics Discussions 4, no. 5 (2004): 5733–88. http://dx.doi.org/10.5194/acpd-4-5733-2004.

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Abstract. The Master Chemical Mechanism has been updated from MCMv3 to MCMv3.1 in order to take into account recent improvements in the understanding of aromatic photo-oxidation. Newly available kinetic and product data from the literature has been incorporated into the mechanism. In particular, the degradation mechanisms for hydroxyarenes have been revised following the observation of high yields of ring-retained products, and product studies of aromatic oxidation under relatively low NOx conditions have provided new information on the branching ratios to first generation products. Experiment

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26

Bloss, C., V. Wagner, M. E. Jenkin, et al. "Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons." Atmospheric Chemistry and Physics 5, no. 3 (2005): 641–64. http://dx.doi.org/10.5194/acp-5-641-2005.

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Abstract. The Master Chemical Mechanism has been updated from MCMv3 to MCMv3.1 in order to take into account recent improvements in the understanding of aromatic photo-oxidation. Newly available kinetic and product data from the literature have been incorporated into the mechanism. In particular, the degradation mechanisms for hydroxyarenes have been revised following the observation of high yields of ring-retained products, and product studies of aromatic oxidation under relatively low NOx conditions have provided new information on the branching ratios to first generation products. Experimen

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27

Roy, Shrabanti, and Omid Askari. "A New Detailed Ethanol Kinetic Mechanism at Engine-Relevant Conditions." Energy & Fuels 34, no. 3 (2020): 3691–708. http://dx.doi.org/10.1021/acs.energyfuels.9b03314.

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28

Khan, Ahmed Faraz, Philip John Roberts, and Alexey A. Burluka. "Modelling of Self-Ignition in Spark-Ignition Engine Using Reduced Chemical Kinetics for Gasoline Surrogates." Fluids 4, no. 3 (2019): 157. http://dx.doi.org/10.3390/fluids4030157.

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A numerical and experimental investigation in to the role of gasoline surrogates and their reduced chemical kinetic mechanisms in spark ignition (SI) engine knocking has been carried out. In order to predict autoignition of gasoline in a spark ignition engine three reduced chemical kinetic mechanisms have been coupled with quasi-dimensional thermodynamic modelling approach. The modelling was supported by measurements of the knocking tendencies of three fuels of very different compositions yet an equivalent Research Octane Number (RON) of 90 (ULG90, PRF90 and 71.5% by volume toluene blended wit

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29

Skjøth-Rasmussen, M. S., O. Holm-Christensen, M. Østberg, et al. "Post-processing of detailed chemical kinetic mechanisms onto CFD simulations." Computers & Chemical Engineering 28, no. 11 (2004): 2351–61. http://dx.doi.org/10.1016/j.compchemeng.2004.05.001.

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30

Kong, S. C., and R. D. Reitz. "Use of Detailed Chemical Kinetics to Study HCCI Engine Combustion With Consideration of Turbulent Mixing Effects." Journal of Engineering for Gas Turbines and Power 124, no. 3 (2002): 702–7. http://dx.doi.org/10.1115/1.1413766.

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Detailed chemical kinetics was used in an engine CFD code to study the combustion process in HCCI engines. The CHEMKIN code was implemented in KIVA such that the chemistry and flow solutions were coupled. The reaction mechanism consists of hundreds of reactions and species and is derived from fundamental flame chemistry. Effects of turbulent mixing on the reaction rates were also considered. The results show that the present KIVA/CHEMKIN model is able to simulate the ignition and combustion process in three different HCCI engines including a CFR engine and two modified heavy-duty diesel engine

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31

Song, Ling Jun, and Xing Hu Li. "Mechanism Reduction of Hydrogen Production from Dimethyl Ether Partial Oxidation by Plasma Reforming." Applied Mechanics and Materials 341-342 (July 2013): 278–82. http://dx.doi.org/10.4028/www.scientific.net/amm.341-342.278.

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Chemical reaction kinetic model of hydrogen production from DME partial oxidation by plasma reforming was found. Mole fractions of main products of DME partial oxidation by spark plasma as the function of inlet gas flow rate were calculated at atmospheric pressure and ambient temperature. Comparing the results of calculation and experiment, the model was proved to be correct. The mechanism research was done by the method of sensitivity analysis and rate of production. The reduced mechanism which includes 16 species and 13 radical reactions was done. The calculation results of reduced mechanism

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32

Lee, Ki-Yong. "Development of a Detailed Chemical Kinetic Reaction Mechanism of Surrogate Mixtures for Gasoline Fuel." Transactions of the Korean Society of Mechanical Engineers B 33, no. 1 (2009): 46–52. http://dx.doi.org/10.3795/ksme-b.2009.33.1.46.

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33

Chan, S. "Structure and extinction of methane-air flamelet with radiation and detailed chemical kinetic mechanism." Combustion and Flame 112, no. 3 (1998): 445–56. http://dx.doi.org/10.1016/s0010-2180(97)00133-8.

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34

Izato, Yu-ichiro, Kento Shiota, and Atsumi Miyake. "Condensed-phase pyrolysis mechanism of ammonium nitrate based on detailed kinetic model." Journal of Analytical and Applied Pyrolysis 143 (October 2019): 104671. http://dx.doi.org/10.1016/j.jaap.2019.104671.

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35

Brübach, Lucas, Daniel Hodonj, Linus Biffar, and Peter Pfeifer. "Detailed Kinetic Modeling of CO2-Based Fischer–Tropsch Synthesis." Catalysts 12, no. 6 (2022): 630. http://dx.doi.org/10.3390/catal12060630.

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The direct hydrogenation of CO2 to long-chain hydrocarbons, so called CO2-based Fischer–Tropsch synthesis (FTS), is a viable future production route for various hydrocarbons used in the chemical industry or fuel applications. The detailed modeling of the reactant consumption and product distribution is very important for further process improvements but has gained only limited attention so far. We adapted proven modeling approaches from the traditional FTS and developed a detailed kinetic model for the CO2-FTS based on experiments with an Fe based catalyst in a lab-scale tubular reactor. The m

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36

D.-T. Nguyen, Thi, Nhung Pham, Tam V.-T. Mai, Hoang Minh Nguyen, and Lam K. Huynh. "Detailed kinetic mechanism of thermal decomposition of furyl radicals: Theoretical insights." Fuel 288 (March 2021): 119699. http://dx.doi.org/10.1016/j.fuel.2020.119699.

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37

Westbrook, C. K., C. V. Naik, O. Herbinet, et al. "Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels." Combustion and Flame 158, no. 4 (2011): 742–55. http://dx.doi.org/10.1016/j.combustflame.2010.10.020.

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38

Saxena, Priyank, and Forman A. Williams. "Testing a small detailed chemical-kinetic mechanism for the combustion of hydrogen and carbon monoxide." Combustion and Flame 145, no. 1-2 (2006): 316–23. http://dx.doi.org/10.1016/j.combustflame.2005.10.004.

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39

Li, Wei, Tiemin Xuan, Qian Wang, and Liming Dai. "A novel object-oriented directed path screening method for reduction of detailed chemical kinetic mechanism." Combustion and Flame 251 (May 2023): 112727. http://dx.doi.org/10.1016/j.combustflame.2023.112727.

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40

Mularski, Jakub, and Norbert Modliński. "Impact of Chemistry–Turbulence Interaction Modeling Approach on the CFD Simulations of Entrained Flow Coal Gasification." Energies 13, no. 23 (2020): 6467. http://dx.doi.org/10.3390/en13236467.

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This paper examines the impact of different chemistry–turbulence interaction approaches on the accuracy of simulations of coal gasification in entrained flow reactors. Infinitely fast chemistry is compared with the eddy dissipation concept considering the influence of turbulence on chemical reactions. Additionally, ideal plug flow reactor study and perfectly stirred reactor study are carried out to estimate the accuracy of chosen simplified chemical kinetic schemes in comparison with two detailed mechanisms. The most accurate global approach and the detailed one are further implemented in the

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41

Tsiupiashuk, A. M., К. P. Кostohryz, V. V. Коlesnik та G. І. Soloviov. "DEVELOPMENT OF AN ENERGY-SAVING TECHNOLOGY FOR THE PRODUCTION OF SYNTHETIC METHANE FROM CARBON DIOXIDE. 1. RESEARCH OF KINETICS AND MACRO-KINETICS OF THE SABATIER REACTION ON MODIFICATIONS OF THE SERIAL NI/Α-AL2O3 CATALYST GIAP-3-6N". Energy Technologies & Resource Saving 80, № 3 (2024): 94–108. http://dx.doi.org/10.33070/etars.3.2024.06.

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This study presents the results of laboratory research of kinetics and mechanisms of heterogeneous catalytic reactions of hydrogenation of carbon dioxide to carbon monoxide and methane through the Sabatier reaction on modifications of the serial Ni/α-Al2O3 catalyst GIAP-3-6N manufactured in Ukraine. The research was carried out on a laboratory bench using a classic glass gradientless reactor with internal piston stirring, which provides kinetic equations at the level of physicochemical constants of the reactions under consideration. A detailed analysis and review of the literature in the areas

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42

Saraee, Hossein S., Kevin J. Hughes, and Mohamed Pourkashanian. "Construction of a Small-Sized Simplified Chemical Kinetics Model for the Simulation of n-Propylcyclohexane Combustion Properties." Energies 17, no. 5 (2024): 1103. http://dx.doi.org/10.3390/en17051103.

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The development of a compact mechanism has made a great contribution to work on the combustion of hydrocarbon species and facilitates the investigations on chemical kinetics and computational fluid dynamics (CFD) studies. N-propylcyclohexane (NPCH) is one of the important components for jet, diesel, and gasoline fuels which needs a reliable compact reaction kinetics mechanism. This study aims to investigate the construction of a well-validated mechanism for NPCH with a simplified chemical kinetics model that delivers a good prediction ability for the key combustion parameters in a wide range o

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43

Chen, Qihang, Lin Lyu, Yongzhong Huang, He Yang, Junjie Liang, and Neng Zhu. "Chemistry of Ammonia/Hydrogen and Ammonia/n-Heptane Fuels: Reaction Mechanism Updating and Chemical Kinetic Analysis." Energies 17, no. 23 (2024): 5956. http://dx.doi.org/10.3390/en17235956.

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For spark ignition and compression ignition ammonia engines, a typical approach to ensure stable operation involves the blending of ammonia with hydrogen and diesel, respectively. For the ammonia/hydrogen fuel, in this study a comprehensive comparison was conducted firstly for the differences among existing chemical mechanisms according to the experimental data of ignition, oxidation, and flame propagation. The result indicates that the current reaction mechanisms for ammonia/hydrogen fuel exhibit high prediction accuracy only within limited condition ranges. Subsequently, considering the comp

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44

Westbrook, Charles K., Marco Mehl, William J. Pitz, Goutham Kukkadapu, Scott Wagnon, and Kuiwen Zhang. "Multi-fuel surrogate chemical kinetic mechanisms for real world applications." Physical Chemistry Chemical Physics 20, no. 16 (2018): 10588–606. http://dx.doi.org/10.1039/c7cp07901j.

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45

Debiagi, Paulo, Giancarlo Gentile, Matteo Pelucchi, et al. "Detailed kinetic mechanism of gas-phase reactions of volatiles released from biomass pyrolysis." Biomass & Bioenergy 93, October 2016 (2016): 60–71. https://doi.org/10.1016/j.biombioe.2016.06.015.

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Comprehensive chemical models to describe the behavior of biomass pyrolysis, gasification and combustion are crucial for the simulation and design of thermochemical processes of ligno-cellulosic materials. Despite this importance, reliable and predictive models are still not well known. The original aspect of this work is to present a comprehensive and predictive model of pyrolysis, gasification, and combustion, starting from biomass characterization, through the description of released volatiles at the particle scale, until the effect of the secondary gas-phase reactions a

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46

Pitsch, H. "Detailed kinetic reaction mechanism for ignition and oxidation of α-methylnaphthalene". Symposium (International) on Combustion 26, № 1 (1996): 721–28. http://dx.doi.org/10.1016/s0082-0784(96)80280-3.

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47

Glaude, P. A., C. Melius, W. J. Pitz, and C. K. Westbrook. "Detailed chemical kinetic reaction mechanisms for incineration of organophosphorus and fluoroorganophosphorus compounds." Proceedings of the Combustion Institute 29, no. 2 (2002): 2469–76. http://dx.doi.org/10.1016/s1540-7489(02)80301-7.

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48

El Bakali, A., M. Braun-Unkhoff, P. Dagaut, P. Frank, and M. Cathonnet. "Detailed kinetic reaction mechanism for cyclohexane oxidation at pressure up to ten atmospheres." Proceedings of the Combustion Institute 28, no. 2 (2000): 1631–38. http://dx.doi.org/10.1016/s0082-0784(00)80561-5.

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49

Shchepakin, Denis, Leonid Kalachev, and Michael Kavanaugh. "Modeling of excitatory amino acid transporters and clearance of synaptic cleft on millisecond time scale." Mathematical Modelling of Natural Phenomena 14, no. 4 (2019): 407. http://dx.doi.org/10.1051/mmnp/2019020.

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Excitatory Amino Acid Transporters (EAATs) operate over wide time scales in the brain. They maintain low ambient concentrations of the primary excitatory amino acid neurotransmitter glutamate, but they also seem to play a significant role in clearing glutamate from the synaptic cleft in the millisecond time-scale process of chemical communication that occurs between neurons. The detailed kinetic mechanisms underlying glutamate uptake and clearance remain incompletely understood. In this work we used a combination of methods to model EAAT kinetics and gain insight into the impact of transport o

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West, Richard H., Magda H. Barecka, and Qing Zhao. "Accelerating Electrocatalyst Innovation: High-Throughput Automated Microkinetic Modeling." ECS Meeting Abstracts MA2023-02, no. 61 (2023): 3426. http://dx.doi.org/10.1149/ma2023-02613426mtgabs.

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Abstract:

To reduce energy-related emissions, we must create chemicals from carbon dioxide with renewable energy, instead of from petroleum. Designing such a process needs computer models that can describe all the chemical reactions that are happening, including those driven by electrochemistry. There may be thousands of such reactions, so we must build a tool to find them automatically. Our reaction mechanism generator for electrocatalysis will create detailed kinetic models for many electrochemical processes, but for this initial project we are targeting the reduction of carbon dioxide to produce prop

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