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Dissertations / Theses on the topic 'Chemical kinetic modeling'

Author: Grafiati

Published: 8 June 2024

Last updated: 31 July 2025

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1

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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2

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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3

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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4

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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5

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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6

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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7

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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8

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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9

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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10

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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11

Kumar, Hans. "Mechanistic kinetic modeling of the hydrocracking of complex feedstocks." [College Station, Tex. : Texas A&M University, 2006. http://hdl.handle.net/1969.1/ETD-TAMU-1063.

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12

Bongartz, Dominik. "Chemical kinetic modeling of oxy-fuel combustion of sour gas for enhanced oil recovery." Thesis, Massachusetts Institute of Technology, 2014. http://hdl.handle.net/1721.1/92224.

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Thesis: S.M., Massachusetts Institute of Technology, Department of Mechanical Engineering, 2014.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (pages 135-147).<br>Oxy-fuel combustion of sour gas, a mixture of natural gas (primarily methane (CH 4 )), carbon dioxide (CO 2 ), and hydrogen sulfide (H 2 S), could enable the utilization of large natural gas resources, especially when combined with enhanced oil recovery (EOR). Chemical kinetic modeling can help to assess the potential of this approach. In this thesis, a detailed chemical reaction mechanism for oxy-fu

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13

Pope, Christopher James. "A chemical mechanism for fullerenes C₆₀ and C₇₀ formation with kinetic modeling of their synthesis in flames." Thesis, Massachusetts Institute of Technology, 1993. http://hdl.handle.net/1721.1/12663.

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14

Tripathi, Rupali [Verfasser]. "Detailed Chemical Kinetic Modeling of Biofuels and their Blends with Conventional Fuel Components / Rupali Tripathi." Düren : Shaker, 2020. http://d-nb.info/1213471850/34.

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15

Foster, Michael Scott. "Design, synthesis, kinetic analysis, molecular modeling, and pharmacological evaluation of novel inhibitors of peptide amidation." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/31816.

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Thesis (Ph.D)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009.<br>Committee Chair: Dr. Sheldon W. May; Committee Member: Dr. James C. Powers; Committee Member: Dr. Nicholas Hud; Committee Member: Dr. Niren Murthy; Committee Member: Dr. Stanley H. Pollock. Part of the SMARTech Electronic Thesis and Dissertation Collection.

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16

Giramondi, Nicola. "Multi-energy well kinetic modeling of novel PAH formation pathways in flames." Thesis, KTH, Kraft- och värmeteknologi, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-183558.

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Polycyclic Aromatic Hydrocarbons (PAHs) are harmful by-products formed during combustion of hydrocarbons under locally fuel-rich conditions followed by incomplete combustion. PAHs act as precursors during the formation of soot. PAHs and soot are harmful for human health and legislation limits the emission of unburned hydrocarbons and soot. Consequently, other measures are necessary in order to limit the production of PAHs and soot in internal combustion engines applications, entailing a possible decrease of fuel eﬃciency and higher technical requirements for automotive manufactures. The combus

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17

Sriramulu, Suresh. "Rates of the surface reactions in methanol and carbon monoxide electrooxidation : experimental measurements and kinetic modeling /." Thesis, Connect to this title online; UW restricted, 1999. http://hdl.handle.net/1773/9904.

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18

Davidson, Jeffrey E. "Combustion Modeling of RDX, HMX and GAP with Detailed Kinetics." BYU ScholarsArchive, 1996. https://scholarsarchive.byu.edu/etd/6531.

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A one-dimensional, steady-state numerical model of the combustion of homogeneous solid propellant has been developed. The combustion processes is modeled in three regions: solid, two-phase (liquid and gas) and gas. Conservation of energy and mass equations are solved in the two-phase and gas regions and the eigenvalue of the system (the mass burning rate) is converged by matching the heat flux at the interface of these two regions. The chemical reactions of the system are modeled using a global kinetic mechanism in the two-phase region and an elementary kinetic mechanism in the gas region. The

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19

Leamen, Michael. "Kinetic Investigation and Modelling of Multi-Component Polymer Systems with Depropagation." Thesis, University of Waterloo, 2005. http://hdl.handle.net/10012/885.

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The phenomenon of depropagation or reverse polymerization for multicomponent polymerizations has been studied in detail. The monomer Alpha-Methyl Styrene (AMS) has been copolymerized with Methyl Methacrylate (MMA) and Butyl Acrylate (BA) at temperatures ranging from 60oC to 140oC and the kinetics have been studied in the form of propagation/cross propagation and depropagation parameters. There have been multiple attempts with varying amounts of success in the past to determine the kinetic parameters for depropagating systems including work by Lowry and Wittmer as well as other modelling

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20

Shen, Xiaozhou. "Electrostatic Charging of Solid and Gas Phases and Application to Controlling Chemical Reactions." Case Western Reserve University School of Graduate Studies / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=case1499941952140625.

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21

Kim, Youngseob. "Air quality modeling : evaluation of chemical and meteorological parameterizations." Phd thesis, Université Paris-Est, 2011. http://pastel.archives-ouvertes.fr/pastel-00667777.

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The influence of chemical mechanisms and meteorological parameterizations on pollutant concentrations calculated with an air quality model is studied. The influence of the differences between two gas-phase chemical mechanisms on the formation of ozone and aerosols in Europe is low on average. For ozone, the large local differences are mainly due to the uncertainty associated with the kinetics of nitrogen monoxide (NO) oxidation reactions on the one hand and the representation of different pathways for the oxidation of aromatic compounds on the other hand. The aerosol concentrations are mainly

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22

Shiraiwa, Manabu [Verfasser]. "Kinetic modeling and experiments on gas uptake and chemical transformation of organic aerosol in the atmosphere / Manabu Shiraiwa." Mainz : Universitätsbibliothek Mainz, 2011. http://d-nb.info/1025263596/34.

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23

Adhikari, Shreya. "EXPERIMENTAL AND KINETIC ANALYSIS OF CATALYTIC GASIFICATION." Cleveland State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=csu1406058470.

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24

Champion, Wyatt. "Development of a Chemical Kinetic Model for a Fluidized-bed Sewage Sludge Gasifier." Master's thesis, University of Central Florida, 2013. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/5922.

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As the need for both sustainable energy production and waste minimization increases, the gasification of biomass becomes an increasingly important process. What would otherwise be considered waste can now be used as fuel, and the benefits of volume reduction through gasification are seen in the increased lifespan of landfills. Fluidized-bed gasification is a particularly robust technology, and allows for the conversion of most types of waste biomass. Within a fluidized-bed gasifier, thermal medium (sand) is heated to operating temperature (around 1350°F) and begins to fluidize due to the

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25

Tripathi, Rupali [Verfasser], Heinz Günter [Akademischer Betreuer] Pitsch, and S. Mani [Akademischer Betreuer] Sarathy. "Detailed chemical kinetic modeling of biofuels and their blends with conventional fuel components / Rupali Tripathi ; Heinz Pitsch, S. Mani Sarathy." Aachen : Universitätsbibliothek der RWTH Aachen, 2019. http://nbn-resolving.de/urn:nbn:de:101:1-2020080423315879685573.

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26

Tripathi, Rupali Verfasser], Heinz Günter [Akademischer Betreuer] [Pitsch, and S. Mani [Akademischer Betreuer] Sarathy. "Detailed chemical kinetic modeling of biofuels and their blends with conventional fuel components / Rupali Tripathi ; Heinz Pitsch, S. Mani Sarathy." Aachen : Universitätsbibliothek der RWTH Aachen, 2019. http://d-nb.info/1215171676/34.

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27

Zhang, Fan. "A NEW PARADIGM OF MODELING WATERSHED WATER QUALITY." Doctoral diss., University of Central Florida, 2005. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2387.

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Accurate models to reliably predict sediment and chemical transport in watershed water systems enhance the ability of environmental scientists, engineers and decision makers to analyze the impact of contamination problems and to evaluate the efficacy of alternative remediation techniques and management strategies prior to incurring expense in the field. This dissertation presents the conceptual and mathematical development of a general numerical model simulating (1) sediment and reactive chemical transport in river/stream networks of watershed systems; (2) sediment and reactive chemical transp

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28

Visneski, Michael J. "Modeling of the low temperature reaction of sulfur dioxide and limestone using a three resistance film theory instantaneous reaction model." Ohio : Ohio University, 1991. http://www.ohiolink.edu/etd/view.cgi?ohiou1173741863.

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29

Diaz, Aldana Luis A. "Mathematical Modeling of Ammonia Electro-Oxidation on Polycrystalline Pt DepositedElectrodes." Ohio University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=ohiou1395077873.

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30

Dmitriev, Artëm. "Kinetic study of ester biofuels in flames." Electronic Thesis or Diss., Université de Lorraine, 2020. http://www.theses.fr/2020LORR0238.

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Le progrès partout dans le monde nécessite une variété de sources d'énergie propre. Les biocarburants liquides de type ester semblent être très efficaces dans ce contexte, car ils sont faciles à utiliser dans les véhicules modernes, ils peuvent être produits à partir de diverses ressources renouvelables et ils offrent des caractéristiques de combustion respectueuses de l'environnement. À cet égard, les esters éthyliques d'acides gras (EEAG) sont considérés comme une classe prometteuse de biocarburants. L'objectif principal de cette thèse était de développer un mécanisme cinétique chimique actu

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31

JALADI, HEMACHAND. "EFFECTS OF MASS-TRANSFER AND KINETIC PARAMETERS ON BURKHOLDERIA CEPACIALIPASE IMMOBILIZED IN ORDERED MESOPOROUS SBA-15 HOSTS IN A PACKED-BED REACTOR." University of Cincinnati / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=ucin1155788046.

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32

Critchfield, Brian L. "Statistical Methods For Kinetic Modeling Of Fischer Tropsch Synthesis On A Supported Iron Catalyst." Diss., CLICK HERE for online access, 2006. http://contentdm.lib.byu.edu/ETD/image/etd1670.pdf.

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33

Guo, Xufeng. "Evaluating the thermal-mechanical coupling effect on rubber aging: a combined experimental and modeling approach." University of Akron / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=akron1586791964476118.

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34

Ambati, Jyotrhirmai. "STUDIES ON SILICON NMR CHARACTERIZATION AND KINETIC MODELING OF THE STRUCTURAL EVOLUTION OF SILOXANE-BASED MATERIALS AND THEIR APPLICATIONS IN DRUG DELIVERY AND ADSORPTION." UKnowledge, 2011. http://uknowledge.uky.edu/gradschool_diss/203.

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This dissertation presents studies of the synthetic processes and applications of siloxane-based materials. Kinetic investigations of bridged organoalkoxysilanes that are precursors to organic-inorganic hybrid polysilsesquioxanes are a primary focus. Quick gelation despite extensive cyclization is found during the polymerization of bridged silane precursors except for silanes with certain short bridges. This work is an attempt to characterize and understand some of the distinct features of bridged silanes using experimental characterization, kinetic modeling and simulation. In addition to this

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35

Paul, Uchenna Prince. "Microkinetic Model of Fischer-Tropsch Synthesis on Iron Catalysts." Diss., CLICK HERE for online access, 2008. http://contentdm.lib.byu.edu/ETD/image/etd2535.pdf.

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36

Celik, Akdur Eda. "Bioprocess Development For Therapeutical Protein Production." Phd thesis, METU, 2008. http://etd.lib.metu.edu.tr/upload/3/12610236/index.pdf.

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In this study, it was aimed to develop a bioprocess using the Pichia pastoris expression system as an alternative to the mammalian system used in industry, for production of the therapeutically important glycoprotein, erythropoietin, and to form stoichiometric and kinetic models. Firstly, the human EPO gene, fused with a polyhistidine-tag and factor-Xa protease target site, in which cleavage produces the native termini of EPO, was integrated to AOX1 locus of P. pastoris. The Mut+ strain having the highest rHuEPO production capacity was selected. The glycosylation profile of rHuEPO was charact

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37

Hallac, Basseem Bishara. "Kinetic Experimental and Modeling Studies on Iron-Based Catalysts Promoted with Lanthana for the High-Temperature Water-Gas Shift Reaction Characterized with Operando UV-Visible Spectroscopy and for the Fischer-Tropsch Synthesis." BYU ScholarsArchive, 2014. https://scholarsarchive.byu.edu/etd/4271.

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The structural and functional roles of lanthana in unsupported iron-based catalysts for the high-temperature water-gas shift reaction and Fischer-Tropsch synthesis were investigated. The performance of the catalysts with varying lanthana contents was based on their activity, selectivity, and stability. With regard to the former reaction, extent of reduction of the iron in Fe2O3/Cr2O3/CuO/La2O3 water-gas shift catalysts is a key parameter that was characterized using UV-visible spectroscopy. Minor addition of lanthana (<0.5 wt%) produces more active and stable catalysts apparently because it st

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38

Dutta, Ashim. "Cavity Ignition and Flameholding of High Speed Fuel-Air Flows by a Repetitively Pulsed Nanosecond Discharge." The Ohio State University, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=osu1313179906.

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39

Yu, Jing. "A THREE-DIMENSIONAL BAY/ESTUARY MODEL TO SIMULATE WATER QUALITY TRANSPORT." Master's thesis, University of Central Florida, 2006. http://digital.library.ucf.edu/cdm/ref/collection/ETD/id/2434.

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This thesis presents the development of a numerical water quality model using a general paradigm of reaction-based approaches. In a reaction-based approach, all conceptualized biogeochemical processes are transformed into a reaction network. Through the decomposition of species governing equations via Gauss-Jordan column reduction of the reaction network, (1) redundant fast reactions and irrelevant kinetic reactions are removed from the system, which alleviates the problem of unnecessary and erroneous formulation and parameterization of these reactions, and (2) fast reactions and slow reaction

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40

Marsano, Flavio. "Chemical kinetic modelling of hydrocarbon combustion." Thesis, Cardiff University, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.402067.

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41

Peng, Zhe, Douglas A. Day, Amber M. Ortega, et al. "Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling." COPERNICUS GESELLSCHAFT MBH, 2016. http://hdl.handle.net/10150/614743.

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Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(<sup>1</sup>D), O(<sup>3</sup>P), and O<sub>3</sub>. In this study, we investigate the relative importance of other reactants to OH for the fat

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42

Potter, Mark Lee. "Detailed chemical kinetic modelling of propulsion fuels." Thesis, Imperial College London, 2004. http://hdl.handle.net/10044/1/7995.

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43

Rizos, Konstantinos-Athanassios. "Detailed chemical kinetic modelling of homogeneous systems." Thesis, Imperial College London, 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.407143.

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44

Binns, Michael John. "Kinetic modelling of chemical and biochemical networks." Thesis, University of Manchester, 2009. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.496236.

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The modelling of chemical and biochemical systems is highly dependent on the reaction network of the system. A reaction network should contain all the reactions which can occur in addition to the species involved. However in many cases there will be reactions occurring which are missing from the network. These are called gaps (Reed et al., 2003; Duarte et al, 2004) and occur because the databases of reactions used to build them are incomplete. The main aim of this work is to identify all the reactions which can occur in a given system including the unknown ones. This is accomplished through a

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45

Johansson, David. "Kinetic modelling of autoignition phenomena." Licentiate thesis, Stockholm : Kemiteknik, Kungliga Tekniska högskolan, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4516.

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46

Citrangolo, Destro Fabiola. "Development of an automated approach for kinetic data calculation : the method of tabulated transition states models." Electronic Thesis or Diss., Université de Lorraine, 2024. https://docnum.univ-lorraine.fr/ulprive/DDOC_T_2024_0189_CITRANGOLO_DESTRO.pdf.

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Les biocarburants sont une alternative pour réduire les émissions de gaz à effet de serre. Ils ont une composition différente des carburants fossiles, ce qui peut modifier leurs caractéristiques de combustion (ou de pyrolyse), ainsi que leur résistance à l’autoxydation en phase liquide. Les modèles cinétiques détaillés constituent un outil important pour comprendre et prédire la combustion de ces carburants. Leur précision dépend en grande partie de la fiabilité des données cinétiques affectées aux différentes réactions. Dans cette thèse, une nouvelle approche basée sur les modèles tabulés d’é

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47

Mével, Rémy. "Etude de mécanismes cinétiques et des propriétés explosives des systèmes hydrogène-protoxyde d'azote et silane-protoxyde d'azote : application à la sécurité industrielle." Phd thesis, Université d'Orléans, 2009. http://tel.archives-ouvertes.fr/tel-00517364.

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La présente étude s'inscrit dans le cadre d'une évaluation des risques liés d'une part au stockage des déchets nucléaires et d'autre part à la production des semi-conducteurs. L'ojectif est d'obtenir des paramètres fondamentaux sur les propriétés explosives des mélanges hydrogène-protoxyde d'azote et silane-protoxyde d'azote. Pour le système hydrogène-protoxyde d'azote, les temps caractéristiques de réaction derrière une onde de choc réfléchie, les vitesses fondamentales de flamme et les largeurs des cellules de détonation ont été mesurées expérimentalement sur une large gamme de composition e

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48

Wallin, Peter John. "The mathematical modelling of flotation kinetics." Thesis, University of Manchester, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314632.

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49

Tomlin, Alison Sarah. "Bifurcation analysis for non-linear chemical kinetics." Thesis, University of Leeds, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.255345.

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50

Khan, Ahmed Faraz. "Chemical kinetics modelling of combustion processes in SI engines." Thesis, University of Leeds, 2014. http://etheses.whiterose.ac.uk/7554/.

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The need for improving the efficiency and reducing emissions is a constant challenge in combustion engine design. For spark ignition engines, these challenges have been targeted in the past decade or so, through ‘engine downsizing’ which refers to a reduction in engine displacement accompanied by turbocharging. Besides the benefits of this, it is expected to aggravate the already serious issue of engine knock owing to increased cylinder pressure. Engine knock which is a consequence of an abnormal mode of combustion in SI engines, is a performance limiting phenomenon and potentially damaging to

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