Relevant bibliographies by topics / Chemical kinetic modeling

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Chemical kinetic modeling'

Author: Grafiati
Published: 8 June 2024
Last updated: 31 July 2025

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Journal articles on the topic "Chemical kinetic modeling"

1

Suleymanov, Yury. "Advancing chemical kinetic modeling." Science 372, no. 6537 (2021): 44.2–44. http://dx.doi.org/10.1126/science.372.6537.44-b.

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Pitz, W. J., C. K. Westbrook, O. Herbinet, and E. J. Silke. "KS-2: Progress in Chemical Kinetic Modeling for Surrogate Fuels(Keynote Papers)." Proceedings of the International symposium on diagnostics and modeling of combustion in internal combustion engines 2008.7 (2008): 9–15. http://dx.doi.org/10.1299/jmsesdm.2008.7.9.

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Boukhalfa, Nora. "Chemical Kinetic Modeling of Methane Combustion." Procedia Engineering 148 (2016): 1130–36. http://dx.doi.org/10.1016/j.proeng.2016.06.561.

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ERTEKİN, Özlem. "Example of A Kinetic Mathematical Modeling in Food Engineering." ITM Web of Conferences 22 (2018): 01029. http://dx.doi.org/10.1051/itmconf/20182201029.

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Mathematical modeling of biochemical, chemical reaction processes facilitates understanding. The kinetics of these reaction processes can be analyzed mathematically and kinetics are presented as systems of differential equations. Mathematical model of a reaction kinetic is studied in this study. Bernoulli-Sub equation function method is used in this study. This example can be new model for food engineering applications.
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Edeleva, Mariya, Paul H. M. Van Steenberge, Maarten K. Sabbe, and Dagmar R. D’hooge. "Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art." Polymers 13, no. 18 (2021): 3027. http://dx.doi.org/10.3390/polym13183027.

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In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are fo
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Fedoseev, V. B., and Е. N. Fedoseeva. "Kinetics of chemical reactions in spray." Kinetika i kataliz 65, no. 2 (2024): 107–15. http://dx.doi.org/10.31857/s0453881124020016.

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The number of observations demonstrating a significant effect of droplet sizes on the kinetics of chemical processes has increased with the expansion of the scope of application of spray technology. The equations linking the concentrations of reagents, the volume of droplets, the initial composition of the solution, the composition of the gas medium and the speed of processes are formulated within the framework of formal chemical kinetics. Using the example of second-order reactions (coupling, exchange, condensation, polymerization, polycondensation), it is shown that size kinetic effects occu
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Martínez, Haydee, Joaquín Sánchez, José-Manuel Cruz, Guadalupe Ayala, Marco Rivera, and Thomas Buhse. "Modeling of Scale-Dependent Bacterial Growth by Chemical Kinetics Approach." Scientific World Journal 2014 (2014): 1–8. http://dx.doi.org/10.1155/2014/820959.

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We applied the so-called chemical kinetics approach to complex bacterial growth patterns that were dependent on the liquid-surface-area-to-volume ratio (SA/V) of the bacterial cultures. The kinetic modeling was based on current experimental knowledge in terms of autocatalytic bacterial growth, its inhibition by the metabolite CO2, and the relief of inhibition through the physical escape of the inhibitor. The model quantitatively reproduces kinetic data of SA/V-dependent bacterial growth and can discriminate between differences in the growth dynamics of enteropathogenicE. coli,E. coli JM83, and
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Escanciano, Itziar A., Mateusz Wojtusik, Jesús Esteban, Miguel Ladero, and Victoria E. Santos. "Modeling the Succinic Acid Bioprocess: A Review." Fermentation 8, no. 8 (2022): 368. http://dx.doi.org/10.3390/fermentation8080368.

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Succinic acid has attracted much interest as a key platform chemical that can be obtained in high titers from biomass through sustainable fermentation processes, thus boosting the bioeconomy as a critical production strategy for the future. After several years of development of the production of succinic acid, many studies on lab or pilot scale production have been reported. The relevant experimental data reveal underlying physical and chemical dynamic phenomena. To take advantage of this vast, but disperse, kinetic information, a number of mathematical kinetic models of the unstructured non-s
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Louca, Stilianos, Mary I. Scranton, Gordon T. Taylor, Yrene M. Astor, Sean A. Crowe, and Michael Doebeli. "Circumventing kinetics in biogeochemical modeling." Proceedings of the National Academy of Sciences 116, no. 23 (2019): 11329–38. http://dx.doi.org/10.1073/pnas.1819883116.

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Microbial metabolism drives biogeochemical fluxes in virtually every ecosystem. Modeling these fluxes is challenged by the incredible diversity of microorganisms, whose kinetic parameters are largely unknown. In poorly mixed systems, such as stagnant water columns or sediments, however, long-term bulk microbial metabolism may become limited by physical transport rates of substrates across space. Here we mathematically show that under these conditions, biogeochemical fluxes are largely predictable based on the system’s transport properties, chemical boundary conditions, and the stoichiometry of
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Westbrook, Charles K. "Chemical kinetic modeling of higher hydrocarbon fuels." AIAA Journal 24, no. 12 (1986): 2002–9. http://dx.doi.org/10.2514/3.9559.

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Dissertations / Theses on the topic "Chemical kinetic modeling"

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Jalan, Amrit. "Predictive kinetic modeling of low-temperature hydrocarbon oxidation." Thesis, Massachusetts Institute of Technology, 2014. http://hdl.handle.net/1721.1/91059.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2014.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 221-235).<br>Low temperature oxidation in the gas and condensed phases has been the subject of experimental investigations for many decades owing to applications in many areas of practical significance like thermal stability, combustion, atmospheric chemistry and industrial syntheses. Owing to several practical limitations it has proven difficult to understand these processes at a mechanistic level from experimen
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Moore, Jason Stuart. "Kinetic modeling and automated optimization in microreactor systems." Thesis, Massachusetts Institute of Technology, 2013. http://hdl.handle.net/1721.1/79195.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2013.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 127-138).<br>The optimization, kinetic investigation, or scale-up of a reaction often requires significant time and materials. Silicon microreactor systems have been shown advantageous for studying chemical reactions due to their small volume, rapid mixing, tight temperature control, large range of operating conditions, and increased safety. The primary goal of this thesis is to expand the capabilities of automated micr
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Akih, Kumgeh Benjamin. "Shock tube studies and chemical kinetic modeling of oxygenated hydrocarbon ignition." Thesis, McGill University, 2011. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=103701.

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As a contribution towards understanding, modeling and controlling the combustion of oxygenated hydrocarbons such as biofuels, the high-temperature ignition of a series of relevant molecules has been investigated behind reflected shock waves at pressures ranging from 1 atm to 13 atm. Short chain biodiesel surrogates, methyl and ethyl esters, have been investigated. Methyl esters of formic to butanoic acids have been investigated in order to uncover the trends in their ignition delay times. The trends have further been explored by means of computational quantum chemical calculations. While most
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Alecu, Ionut M. Marshall Paul. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." [Denton, Tex.] : University of North Texas, 2009. http://digital.library.unt.edu/ark:/67531/metadc12071.

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Alecu, Ionut M. "Kinetic studies and computational modeling of atomic chlorine reactions in the gas phase." Thesis, University of North Texas, 2009. https://digital.library.unt.edu/ark:/67531/metadc12071/.

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The gas phase reactions of atomic chlorine with hydrogen sulfide, ammonia, benzene, and ethylene are investigated using the laser flash photolysis / resonance fluorescence experimental technique. In addition, the kinetics of the reverse processes for the latter two elementary reactions are also studied experimentally. The absolute rate constants for these processes are measured over a wide range of conditions, and the results offer new accurate information about the reactivity and thermochemistry of these systems. The temperature dependences of these reactions are interpreted via the Arrhen
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Castaneda-Lopez, Luis Carlos. "Kinetic modeling of the hydrotreatment of light cycle oil/diesel." [College Station, Tex. : Texas A&M University, 2006. http://hdl.handle.net/1969.1/ETD-TAMU-1061.

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Wu, Kuo-chʻun 1968. "Chemical kinetic modeling of oxidation of hydrocarbon emissions in spark ignition engines." Thesis, Massachusetts Institute of Technology, 1994. http://hdl.handle.net/1721.1/35377.

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Boddapati, Aparna. "Modeling cure depth during photopolymerization of multifunctional acrylates." Thesis, Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/33934.

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The photopolymerization of multifunctional acrylates leads to the formation of a complex and insoluble network due to cross-linking. This characteristic is a useful property for stereolithography applications, where solid parts of the desired shape are cured using a pre-determined energy exposure profile. Traditionally, the required energy exposure is determined using a critical energy--depth of penetration, or Ec--Dp, model. The parameters Ec and Dp, are usually fit to experimental data at a specific resin composition and cure intensity. As a result, since the Ec--Dp model does not explicitly
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Lee, Chuang-Chung. "Kinetic modeling of amyloid fibrillation and synaptic plasticity as memory loss and formation mechanisms." Thesis, Massachusetts Institute of Technology, 2008. http://hdl.handle.net/1721.1/49893.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2008.<br>Includes bibliographical references (p. 141-150).<br>The principles of biochemical kinetics and system engineering are applied to explain memory-related neuroscientific phenomena. Amyloid fibrillation and synaptic plasticity have been our focus of research due to their significance. The former is related to the pathology of many neurodegenerative diseases and the later is regarded as the principal mechanism underlying learning and memory. Claimed to be the number one cause of senile dementia, Alzhei
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Bandstra, Joel Zachary. "Kinetic modeling of heterogeneous chemical reactions with applications to the reduction of environmental contaminants on iron metal." Full text open access at:, 2005. http://content.ohsu.edu/u?/etd,280.

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Books on the topic "Chemical kinetic modeling"

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H, Galina, ed. Grafting, characterization techniques, kinetic modeling. Springer, 1998.

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M. A. J. S. van Boekel. Kinetic modeling of reactions in foods. Taylor & Francis, 2008.

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G, Compton R., and Hancock G, eds. Applications of kinetic modelling. Elsevier, 1999.

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Prof, Carr Robert W., ed. Modeling of chemical reactions. Elsevier, 2007.

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Boekel, Tiny Van. Kinetic modelling of reactions in foods. Taylor & Francis, 2008.

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B, DeMore W., NASA Panel for Data Evaluation., and Jet Propulsion Laboratory (U.S.), eds. Chemical kinetics and photochemical data for use in stratospheric modeling. National Aeronautics and Space Administration, Jet Propulsion Laboratory, California Institute of Technology, 1992.

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Kopin, Liu, and Wagner Albert 1945-, eds. The chemical dynamics and kinetics of small radicals. World Scientific, 1995.

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B, DeMore W., and Jet Propulsion Laboratory (U.S.), eds. Chemical kinetics and photochemical data for use in stratospheric modeling: Evaluation number 11. National Aeronautics and Space Administration, Jet Propulsion Laboratory, California Institute of Technology, 1994.

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Tuszynski, J. A. Nonlinear modelling of chemical kinetics for the acid mine drainage problem and related physical topics: Final report. Canada Centre for Mineral and Energy Technology = Centre canadien de la technologie des minéraux et de l'énergie, 1993.

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Center, Langley Research, ed. Chemical vapor deposition fluid flow simulation modelling tool. National Aeronautics and Space Administration, Langley Research Center, 1992.

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Book chapters on the topic "Chemical kinetic modeling"

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Jakobsen, Hugo A. "Elementary Kinetic Theory of Gases." In Chemical Reactor Modeling. Springer International Publishing, 2014. http://dx.doi.org/10.1007/978-3-319-05092-8_2.

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Grünfeld, Cecil P. "Nonlinear Kinetic Models with Chemical Reactions." In Modeling in Applied Sciences. Birkhäuser Boston, 2000. http://dx.doi.org/10.1007/978-1-4612-0513-5_6.

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Campbell, Jerry L., Kannan Krishnan, Harvey J. Clewell, and Melvin E. Andersen. "Modeling Kinetic Interactions of Chemical Mixtures." In Principles and Practice of Mixtures Toxicology. Wiley-VCH Verlag GmbH & Co. KGaA, 2010. http://dx.doi.org/10.1002/9783527630196.ch5.

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Froment, G. F. "Fundamental Kinetic Modeling of Complex Processes." In Chemical Reactions in Complex Mixtures. Springer US, 1991. http://dx.doi.org/10.1007/978-1-4684-6530-3_5.

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Sapre, A. V. "Kinetic Modeling at Mobil: An Historical Perspective." In Chemical Reactions in Complex Mixtures. Springer US, 1991. http://dx.doi.org/10.1007/978-1-4684-6530-3_12.

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Varfolomeev, Sergey, Viktor Bykov, and Svetlana Tsybenova. "Kinetic modelling of processes in the cholinergic synapse. Mechanisms of functioning and control methods." In ORGANOPHOSPHORUS NEUROTOXINS. Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/22_127-139.

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The kinetic model describing the dynamics of synaptic “discharge” taking into account the kinetics of the injection of the neurotransmitter into the synaptic cleft, the pH-dependence of catalytic activity of the enzyme and diffusion withdrawal of protons is proposed and studied. In the framework of the kinetic model, the functioning of the cholinergic synapse is considered. The results of mathematical modeling of changes in the level of acetylcholine, induced pH impulse, the influence of the frequency of impulse transfer and inhibition of acetylcholinesterase are presented. Physico-chemical ex
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Varfolomeev, Sergey, Viktor Bykov, and Svetlana Tsybenova. "Kinetic modelling of processes in the cholinergic synapse. Mechanisms of functioning and control methods." In Organophosphorous Neurotoxins. Publishing Center RIOR, 2020. http://dx.doi.org/10.29039/chapter_5e4132b600e1c6.27895580.

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The kinetic model describing the dynamics of synaptic “discharge” taking into account the kinetics of the injection of the neurotransmitter into the synaptic cleft, the pH-dependence of catalytic activity of the enzyme and diffusion withdrawal of protons is proposed and studied. In the framework of the kinetic model, the functioning of the cholinergic synapse is considered. The results of mathematical modeling of changes in the level of acetylcholine, induced pH impulse, the influence of the frequency of impulse transfer and inhibition of acetylcholinesterase are presented. Physico-chemical ex
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Tolsma, John E., Brian Simpson, Taeshin Park, and Jason Mustakis. "Modeling, Optimization, and Applications of Kinetic Mechanisms with OpenChem." In Chemical Engineering in the Pharmaceutical Industry. John Wiley & Sons, Inc., 2010. http://dx.doi.org/10.1002/9780470882221.ch10.

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Froment, G. F. "Kinetic Modeling of Complex Processes. Thermal Cracking and Catalytic Hydrocracking." In Chemical Reactor Technology for Environmentally Safe Reactors and Products. Springer Netherlands, 1992. http://dx.doi.org/10.1007/978-94-011-2747-9_16.

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Knoth, Oswald, and Ralf Wolke. "A Comparison of Fast Chemical Kinetic Solvers in a Simple Vertical Diffusion Model." In Air Pollution Modeling and Its Application X. Springer US, 1994. http://dx.doi.org/10.1007/978-1-4615-1817-4_32.

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Conference papers on the topic "Chemical kinetic modeling"

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Gizzatov, D. R., Yu B. Saburova, D. A. Kornilov, D. S. Yunusova, G. K. Khisametdinova, and A. A. Kornilova. "On the Method of Solving Inverse Problems Under Conditions of Inconstancy of the Kinetic Activity of a Chemical System." In 2024 6th International Conference on Control Systems, Mathematical Modeling, Automation and Energy Efficiency (SUMMA). IEEE, 2024. https://doi.org/10.1109/summa64428.2024.10803711.

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Wang, Kang-Shi, Yongchun Tang, Patrick J. Shuler, Kai Dunn, Bruce E. Koel, and Teh Fu Yen. "Effects of Scale Dissolvers on Barium Sulfate Deposits: A Macroscopic and Microscopic Study." In CORROSION 2002. NACE International, 2002. https://doi.org/10.5006/c2002-02309.

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Abstract The performance of several barium sulfate dissolvers (polyaminoacetic acid compounds) was investigated. Macroscopic dissolution tests were performed in conjunction with surface analysis and computer theoretical studies on changes in the surface morphology. The objective of this study is to rationalize the dissolution behavior of barite dissolvers derived from the kinetics of macroscopic experiments with results of a microscopic level investigation. Dissolution of barium sulfate particles in a stirred system may be described by a surface-controlled, first-order kinetic reaction. SFM (S
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Silverman, David C. "Corrosion Rate Estimation from Pseudo-Inductive Electrochemical Impedance Response." In CORROSION 1989. NACE International, 1989. https://doi.org/10.5006/c1989-89023.

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Abstract Frequency responses exhibiting pseudo-inductive characteristics have been observed when using the electrochemical impedance technique Controversy exists in interpreting and modeling such responses to obtain corrosion rates even when linearity between input and output is demonstrated. When the system is poorly characterized kinetic modeling becomes impossible. Making appropriate use of circuit analogues can be an effective method for estimating the charge transfer resistance and, thus, the corrosion rate for such a system. This approach is demonstrated for the estimation of the corrosi
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Alba-Robles, Emilio, Oscar Daniel Lara-Monta�o, Fernando Israel G�mez-Castro, Jahaziel Alberto S�nchez-G�mez, and Manuel Toledano-Ayala. "Modelling of a Propylene Glycol Production Process With Artificial Neural Networks: Optimization of the Architecture." In The 35th European Symposium on Computer Aided Process Engineering. PSE Press, 2025. https://doi.org/10.69997/sct.139694.

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Chemical process models often involve high non-linearity due to thermodynamic and kinetic relationships, with non-convex bilinear terms adding complexity to process optimization. Recently, data-driven models, particularly artificial neural networks (ANNs), have gained traction for representing chemical processing units. The predictive accuracy of ANNs depends on data quality, variable interactions, and network architecture, the latter being an optimization challenge itself. This study proposes and evaluates two strategies to optimize ANN architecture for modeling a propylene glycol production
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WESTBROOK, C. "Chemical kinetic modeling of higher hydrocarbon fuels." In 24th Aerospace Sciences Meeting. American Institute of Aeronautics and Astronautics, 1986. http://dx.doi.org/10.2514/6.1986-139.

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Tamura, Todd, and Simone Hochgreb. "Chemical Kinetic Modeling of the Oxidation of Unburned Hydrocarbons." In International Fuels & Lubricants Meeting & Exposition. SAE International, 1992. http://dx.doi.org/10.4271/922235.

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Westbrook, Charles K., and William J. Pitz. "Chemical Kinetic Modeling of Combustion of Practical Hydrocarbon Fuels." In 40th Annual Earthmoving Industry Conference. SAE International, 1989. http://dx.doi.org/10.4271/890990.

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Slavinskaya, N. A. "Chemical Kinetic Modeling in Coal Gasification Processes: An Overview." In ASME Turbo Expo 2010: Power for Land, Sea, and Air. ASMEDC, 2010. http://dx.doi.org/10.1115/gt2010-23362.

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Coal is the fuel most able to cover world deficiencies in oil and natural gas. This motivates the development of new and more effective technologies for coal conversion into other fuels. Such technologies are focused on coal gasification with production of syngas or gaseous hydrocarbon fuels, as well as on direct coal liquefaction with production of liquid fuels. The benefits of plasma application in these technologies is based on the high selectivity of the plasma chemical processes, the high efficiency of conversion of different types of coal including those of low quality, relative simplici
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Ateka, Ainara, Ander Portillo, Miguel Sanchez-Contador, Javier Bilbao, and Andrés T. Aguayo. "Core-shell catalysts for the direct synthesis of DME. Kinetic modeling." In 14th Mediterranean Congress of Chemical Engineering (MeCCE14). Grupo Pacífico, 2020. http://dx.doi.org/10.48158/mecce-14.dg.05.01.

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Havstad, Mark, Salvador M. Aceves, Matthew McNenly, et al. "Detailed Chemical Kinetic Modeling of Iso-octane SI-HCCI Transition." In SAE 2010 World Congress & Exhibition. SAE International, 2010. http://dx.doi.org/10.4271/2010-01-1087.

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Reports on the topic "Chemical kinetic modeling"

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Olsen, Mitchell, and Willson. L52248 Investigation of Formaldehyde Chemical Kinetics. Pipeline Research Council International, Inc. (PRCI), 2004. http://dx.doi.org/10.55274/r0011246.

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The program is divided into two parts, which are (1) chemical kinetic modeling and (2) plug flow reactor tests. The chemical kinetic modeling focuses on the development of a model that can accurately predict formaldehyde formation and destruction. The most recent version of Chemkin is utilized with various kinetic mechanisms, including GRI-Mech. Numerous kinetic mechanisms are examined in order to select the most accurate one for predicting formaldehyde formation and destruction. The plug flow reactor tests consist of a series of steady state experimental investigations aimed at characterizing
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PItz, W., C. Westbrook, and O. Herbinet. Chemical Kinetic Modeling of Advanced Transportation Fuels. Office of Scientific and Technical Information (OSTI), 2009. http://dx.doi.org/10.2172/947237.

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Pitz, W., and C. Westbrook. Chemical Kinetic Modeling of Hydrogen Combustion Limits. Office of Scientific and Technical Information (OSTI), 2008. http://dx.doi.org/10.2172/928549.

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Pitz, W., C. Westbrook, and E. Silke. Chemical Kinetic Modeling of Combustion of Automotive Fuels. Office of Scientific and Technical Information (OSTI), 2006. http://dx.doi.org/10.2172/897957.

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Koert, D. N., W. J. Pitz, J. W. Bozzelli, and N. P. Cernansky. Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results. Office of Scientific and Technical Information (OSTI), 1995. http://dx.doi.org/10.2172/179187.

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Koert, D. N., W. J. Pitz, J. W. Bozzelli, and N. P. Cernansky. Chemical kinetic modeling of high pressure propane oxidation and comparison to experimental results. Revision 1. Office of Scientific and Technical Information (OSTI), 1996. http://dx.doi.org/10.2172/244540.

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Chen, Chiung-Chu, and Michael McQuaid. A Detailed, Finite-Rate Chemical Kinetic Mechanism for Modeling the Thermal Decomposition and Combustion of Gaseous Nitroglycerin. DEVCOM Army Research Laboratory, 2022. http://dx.doi.org/10.21236/ad1179961.

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Stone, Christopher, and Chiung-Chu Chen. Addendum to ARL-TR-9536, A Detailed, Finite-Rate Chemical Kinetic Mechanism for Modeling the Thermal Decomposition and Combustion of Gaseous Nitroglycerin. DEVCOM Army Research Laboratory, 2024. https://doi.org/10.21236/ad1230962.

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Linker, Taylor, and Timothy Jacobs. PR-457-18204-R01 Variable Fuel Effects on Legacy Compressor Engines Phase IV - Predictive NOx Modeling. Pipeline Research Council International, Inc. (PRCI), 2019. http://dx.doi.org/10.55274/r0011584.

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The ultimate goal of this work is to improve the current control methods for large bore, lean burn natural gas engines in order to combat performance and emissions issues during variable fuel composition events. This will be achieved in the long term by simulating the effects of variable fuel composition on a large bore, natural gas engine and developing engine control strategies which work to mitigate adverse effects. The work of Phase IV adds onto previous work by enabling the prediction of NOxemissions in the validated, full-scale engine simulation of a Cooper-Bessemer GMWH-10C developed in
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Stone, Christopher. Computational Advances in Modeling Opposed Flow Diffusion Flames with Detailed Chemical Kinetics. DEVCOM Army Research Laboratory, 2024. https://doi.org/10.21236/ad1227418.

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