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Dissertations / Theses on the topic 'Mechanism of reaction'

Author: Grafiati

Published: 30 May 2022

Last updated: 30 July 2025

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1

Gao, Connie W. (Connie Wu). "Automatic reaction mechanism generation :." Thesis, Massachusetts Institute of Technology, 2016. http://hdl.handle.net/1721.1/104205.

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Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemical Engineering, 2016.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references.<br>Growing awareness of climate change and the risks associated with our society's dependence on fossil fuels has motivated global initiatives to develop economically viable, renewable energy sources. However, the transportation sector remains a major hurdle. Although electric vehicles are becoming more mainstream, the transportation sector is expected to continue relying heavily on combustion engines, particularly in

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2

Qin, Zhiwei. "Reaction mechanism of propane oxidation /." Digital version accessible at:, 1998. http://wwwlib.umi.com/cr/utexas/main.

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3

Brody, Michael S. "The reaction mechanism of Sulfite Oxidase /." The Ohio State University, 1998. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487952208109182.

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4

Ribeiro, Joao Marcelo Lamim. "Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons." FIU Digital Commons, 2016. http://digitalcommons.fiu.edu/etd/3023.

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The chemical evolution with respect to time of complex macroscopic mixtures such as interstellar clouds and Titan’s atmosphere is governed via a mutual competition between thousands of simultaneous processes, including thousands of chemical reactions. Chemical kinetic modeling, which attempts to understand their macroscopic observables as well as their overall reaction mechanism through a detailed understanding of their microscopic reactions and processes, thus require thousands of rate coefficients and product distributions. At present, however, just a small fraction of these have been well-s

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5

Choi, Eun-Young. "Studies on the reaction mechanism of the reductive half-reaction of Xanthine Oxidase /." The Ohio State University, 2000. http://rave.ohiolink.edu/etdc/view?acc_num=osu148819366523445.

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6

Liu, Yinghao. "Organocatalyzed Morita-Baylis-Hillman Reaction: Mechanism and Catalysis." Diss., lmu, 2011. http://nbn-resolving.de/urn:nbn:de:bvb:19-125470.

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7

Balasubramanian, Shankar. "Studies on the reaction mechanism of chorismate synthase." Thesis, University of Cambridge, 1991. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.386780.

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8

Perruccio, Francesca. "Molecular modelling of the citrate synthase reaction mechanism." Thesis, University of Bristol, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.268775.

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9

Markovi, Z., JP Engelbrecht, and S. Markovi. "Theoretical Study of the Kolbe-Schmitt Reaction Mechanism." A Journal of Chemical Sciences, 2002. http://encore.tut.ac.za/iii/cpro/DigitalItemViewPage.external?sp=1002008.

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Abstract A theoretical study of the Kolbe-Schmitt reaction mechanism, performed using a DFT method, reveals that the reaction between sodium phenoxide and carbon dioxide proceedswith the formation of three transition states and three intermediates. In the first step of the reaction, a polarized ONa bond of sodium phenoxide is attacked by the carbon dioxide molecule, and the intermediate NaPh-CO2 complex is formed. In the next step of the reaction the electrophilic carbon atom attacks the ring primarily at the ortho position, thus forming two new intermediates. The final product, sodium salicyl

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10

Prehl, Janett, and Constantin Huster. "Morphology on Reaction Mechanism Dependency for Twin Polymerization." MDPI, 2019. https://monarch.qucosa.de/id/qucosa%3A34346.

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An in-depth knowledge of the structure formation process and the resulting dependency of the morphology on the reaction mechanism is a key requirement in order to design application-oriented materials. For twin polymerization, the basic idea of the reaction process is established, and important structural properties of the final nanoporous hybrid materials are known. However, the effects of changing the reaction mechanism parameters on the final morphology is still an open issue. In this work, the dependence of the morphology on the reaction mechanism is investigated based on a previously intr

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11

Moggs, Jonathan Guy. "Incision reaction mechanism during human nucleotide excision repair." Thesis, University of Sussex, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.360487.

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12

Ishino, So. "Physicochemical studies on reaction mechanism of molecular chaperone GroE." 京都大学 (Kyoto University), 2015. http://hdl.handle.net/2433/199490.

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13

Ridlehuber, Richard Walter. "The mechanism of reaction of alkyl halides with diphenylphosphides." Thesis, Georgia Institute of Technology, 1988. http://hdl.handle.net/1853/26812.

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14

Young, Neil James. "Computational investigation of the reaction mechanism of aristolochene synthase." Thesis, Cardiff University, 2009. http://orca.cf.ac.uk/55897/.

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Gas phase ab initio, semi-empirical and density functional theory (DFT) quantum mechanical (QM) calculations are used to investigate key steps in the conversion of farnesyl diphosphate to aristolochene by the sesquiterpene synthase, aristolochene synthase (AS-PR), from P. roquefort Molecular docking and a combined quantum mechanics / molecular dynamics (QM/MM) are then used to simulate the reaction in silico. A total of three models of AS-PR are considered, one with two magnesium ions docked and two models containing three magnesiums ions docked in different positions. Gas phase results indica

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15

MUNOZ, CESAR MARCELO HERNANDEZ. "CARBOCHLORINATION OF NIOBIUM PENTOXIDE: REACTION MECHANISM AND MATHEMATICAL MODEL." PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO, 2013. http://www.maxwell.vrac.puc-rio.br/Busca_etds.php?strSecao=resultado&nrSeq=23693@1.

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PONTIFÍCIA UNIVERSIDADE CATÓLICA DO RIO DE JANEIRO<br>COORDENAÇÃO DE APERFEIÇOAMENTO DO PESSOAL DE ENSINO SUPERIOR<br>CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO<br>FUNDAÇÃO DE APOIO À PESQUISA DO ESTADO DO RIO DE JANEIRO<br>PROGRAMA DE SUPORTE À PÓS-GRADUAÇÃO DE INSTS. DE ENSINO<br>BOLSA NOTA 10<br>Este trabalho apresenta os resultados de um modelo matemático proposto para a carbocloração de pentóxido de nióbio com uma corrente de cloro gasoso em presença de carbono sólido como agente redutor. O modelo é baseado na equação de conservação de massa unidimensional em regime tra

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16

Petway, Sarah V. (Sarah Victoria). "Uncertainty analysis in automatic reaction mechanism generation : neopentyl + O₂." Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/37580.

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Thesis (S.M.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2006.<br>Includes bibliographical references (leaves 38-44).<br>The process of building accurate chemical mechanisms for hydrocarbon oxidation systems is difficult since these mechanisms can have hundreds of species and thousands of reactions. Computer programs have recently been developed to construct these models automatically, but until this work, these programs did not include tools for the propagation of uncertainty. Rate constants and thermodynamic properties are not known precisely, and this can lead to

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17

Magoon, Gregory Russell. "Automated reaction mechanism generation : improving accuracy and broadening scope." Thesis, Massachusetts Institute of Technology, 2012. http://hdl.handle.net/1721.1/76484.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2012.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 169-186).<br>Chemical kinetic modeling plays an important role in the study of reactive chemical systems. Thus, an automated means of constructing chemical kinetic models forms a useful tool in the engineering and science surrounding such systems. This document describes work to further develop one such tool, known as RMG (Reaction Mechanism Generator). Focus is placed on improving the accuracy of parameter estimation i

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18

Li, Xiaopei. "Elucidation of the Termination Reaction Mechanism of Radical Polymerization." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263689.

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19

Wang, Mi Duin Evert C. "Probing the reaction mechanism of methyl coenzyme M reductase." Auburn, Ala, 2008. http://hdl.handle.net/10415/1539.

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20

Kamdzhilov, Yavor. "A new photoremovable protecting group : synthesis and reaction mechanism /." Basel : [s.n.], 2006. http://edoc.unibas.ch/diss/DissB_7677.

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21

Ishida, Toyokazu. "Theoretical Perspectives on the Reaction Mechanism of Serine Proteases." 京都大学 (Kyoto University), 2003. http://hdl.handle.net/2433/148355.

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22

Prat, Resina Xavier. "Study of the reaction mechanism in Mandelate racemase enzyme: reaction path and dynamical sampling approaches." Doctoral thesis, Universitat Autònoma de Barcelona, 2004. http://hdl.handle.net/10803/3175.

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En aquesta tesi s'ha dissenyat i aplicat diferents eines teòriques i computacionals per a l'estudi de la reactivitat de l'enzim Mandelat Racemasa.<br/>L'enzim Mandelat Racemasa catalitza la interconversió dels dos enantiòmers (S) i (R) de l'àcid mandèlic a una velocitat semblant. El mecanisme de reacció que es postula experimentalment passa per l'abstracció d'un protó molt poc àcid. Aquesta reacció molt poc favorable en medi aquós l'enzim la catalitza a una velocitat sorprenentment alta.<br/>Fent un estudi Mecànica Quàntica / Mecànica Molecular (QM/MM) de la reactivitat de l'enzim s'han troba

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23

Patterson, Nicky Paul. "Study of 28,27,26,25Ne and 29,28,27 Na isotpes via the single neutron knockout reaction reaction mechanism." Thesis, University of Surrey, 2010. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.529443.

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24

Green, Dale. "A probabilistic approach to reaction coordinate and rate constant modeling applied to epoxide ring-opening reactions." Kansas State University, 2012. http://hdl.handle.net/2097/15085.

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Master of Science<br>Department of Chemical Engineering<br>Keith Hohn<br>The study will utilize a probabilistic reaction modeling method for ring-opening reactions of epoxide. In particular, to elucidate the reaction mechanism by the methods presented, focus will be placed on the nucleophillic attack of ethylene oxide by ammonia and its anion. This focus was chosen because of the potential to gain significant advantage in computational intensity required to model the epoxy-amino macromolecular curing reactions and resulting thermochemical and physical properties of the cured resin. The method

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25

Miedzinska, K. M. E. (Katarzyna Malgorzata Ewa) Carleton University Dissertation Chemistry. "A study of the redox mechanism of exchanged zeolites." Ottawa, 1985.

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26

Fjermestad, Torstein. "Computacional studies on the mechanism of the pauson-khand reaction." Doctoral thesis, Universitat Rovira i Virgili, 2010. http://hdl.handle.net/10803/9112.

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La aplicación de los métodos de la química computacional ha llevado a una mejor comprensión del mecanismo de la reacción de Pauson-Khand para la síntesis de ciclopentenonas, en especial en su variante enantioselectiva. <br/>Se han analizado tres métodos distintos para introducir enantioselectividad en esta reacción, que en su modelo original no es selectiva. Se han estudiado tres casos: a) la activación del catalizador convencional dicobalto octacarbonilo mediante un N-óxido quiral, b) la modificación de este mismo catalizador mediante la sustitución de dos ligandos carbonilo por una difosfin

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27

Inagaki, Taichi. "Theoretical Study on Mechanism and Dynamics of Hydrogen Transfer Reaction." 京都大学 (Kyoto University), 2014. http://hdl.handle.net/2433/189341.

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28

Lindberg, Jonas. "Electrochemical Investigation of the Reaction Mechanism in Lithium-Oxygen Batteries." Doctoral thesis, KTH, Tillämpad elektrokemi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-217533.

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Lithium-oxygen batteries, also known as Lithium-air batteries, could possibly revolutionize energy storage as we know. By letting lithium react with ambient oxygen gas very large theoretical energy densities are possible. However, there are several challenges remaining to be solved, such as finding suitable materials and understanding the reaction, before the lithium-oxygen battery could be commercialized. The scope of this thesis is focusing on the latter of these challenges. Efficient ion transport between the electrodes is imperative for all batteries that need high power density and energy

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29

Govindarajulu, Sree Sharanya. "Reaction mechanism for packet size-based misbehavior in wireless networks." Thesis, Wichita State University, 2011. http://hdl.handle.net/10057/3954.

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Since the field of wireless technology is growing rapidly, security is becoming a major concern. A variety of security problems are being addressed, and much research work is taking place in order to provide adequate security to prevent hackers from disrupting network service. Wireless networks follow the IEEE 802.11 standard to transmit and receive packets. The IEEE 802.11 MAC protocol is designed in such a way to provide an equal share of throughput among all nodes in a network. Users who misbehave could modify the IEEE 802.11 MAC protocol, thus causing major security threats including subst

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30

Wang, Zhicheng. "Reaction mechanism of N0x destruction by non-thermal plasma discharge." DigitalCommons@Robert W. Woodruff Library, Atlanta University Center, 1999. http://digitalcommons.auctr.edu/dissertations/980.

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31

Crowley, J. N. "A study of reaction mechanism by matrix isolation / FTIR spectroscopy." Thesis, University of East Anglia, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.378892.

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32

dela, Seña Carlo C. "Substrate specificity and reaction mechanism of vertebrate carotenoid cleavage oxygenases." The Ohio State University, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=osu1396444100.

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33

Huang, Liuxin. "The Reaction Mechanism of Trimethylamine Dehydrogenase: Structure and Function Relationships /." The Ohio State University, 1996. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487933648651534.

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34

Li, Chengeng. "Rationalize the synthesis of zeolite catalysts by understanding reaction mechanism." Doctoral thesis, Universitat Politècnica de València, 2020. http://hdl.handle.net/10251/147115.

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[EN] The present thesis focuses on the rationalization of the zeolite synthesis for catalysis by understanding the nature of active sites and their microenvironments, together with their influence on the mechanisms of catalyzed reactions. In the first part of the thesis, efforts have been put on attempting to achieve the regioselective locating of active sites in zeolite catalyst and, more specifically, on tunning acid site locations in zeolite framework. The development of a zeolite synthesis strategy and an indicator that can describe the aluminum distribution in the zeolite framework

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35

Carrington, S. "'Some studies of the mechanism of action of glyoxalase 1'." Thesis, University of Essex, 1987. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.381244.

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36

Dunn, Cameron R. "A crystallographic study of structural changes in L-lactate dehydrogenase induced by the binding substrate." Thesis, University of Bristol, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.330195.

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37

Teuten, Emma L. "Radical mechanisms in the nitrosation of N, N-dialkylanilines." free to MU campus, to others for purchase, 2002. http://wwwlib.umi.com/cr/mo/fullcit?p3074447.

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38

Wei, Chunyang. "Thermal runaway reaction hazard and decomposition mechanism of the hydroxylamine system." Texas A&M University, 2005. http://hdl.handle.net/1969.1/4154.

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Chemical reactivity hazards have posed a significant challenge for industries that manufacture, store, and handle reactive chemicals. Without proper management and control of reactivity, numerous incidents have caused tremendous loss of property and human lives. The U.S. Chemical Safety and Hazard Investigation Board (CSB) reported 167 incidents involving reactive chemicals that occurred in the U.S. from 1980 to 2001. According to the report, 35 percent of the incidents were caused by thermal runaway reactions, such as incidents that involved hydroxylamine and hydroxylamine nitrate. The therma

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39

Courtney, Ian Anthony. "Mechanism for the reversible reaction of lithium with tin oxide composites." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1997. http://www.collectionscanada.ca/obj/s4/f2/dsk3/ftp05/mq24820.pdf.

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40

Awais, Muhammad. "Determination of the mechanism of the reaction between CO2 and alkanolamines." Thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for kjemisk prosessteknologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-23302.

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Emission control of greenhouse gases especially CO2 has become an environmental challenge. CO2 capture by absorption in amine is so far the only CCS technique that has been industrially acknowledged. Chemical absorption of CO2 in amine solution is a complex process and needs investigation for better understanding.An experimental study has been conducted to understand the kinetics of CO2 absorption in non-aqueous DEA solution at 293K in a stirred cell reactor with a smooth and flat gas liquid interface. Experiments were repeated to ensure the reproducibility of data and the results were compare

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41

Harper, Michael Richard Jr. "Automated reaction mechanism generation : data collaboration, Heteroatom implementation, and model validation." Thesis, Massachusetts Institute of Technology, 2011. http://hdl.handle.net/1721.1/65756.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2011.<br>Cataloged from PDF version of thesis.<br>Includes bibliographical references (p. 281-292).<br>Nearly two-thirds of the United States' transportation fuels are derived from non-renewable fossil fuels. This demand of fossil fuels requires the United States to import ~ 60% of its total fuel consumption. Relying so heavily on foreign oil is a threat to national security, not to mention that burning all of these fossil fuels produces increased levels of CO₂, a greenhouse gas that contributes to global wa

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42

Zimmermann, Marc. "Oxygen reduction reaction mechanism on glassy carbon in aprotic organic solvents." Thesis, Université Grenoble Alpes (ComUE), 2015. http://www.theses.fr/2015GREAI044/document.

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Afin de mieux comprendre et de dépasser les limites actuelles des systèmes métal-air non-aqueux, le mécanisme de réduction de l’oxygène (ORR) a été étudié en présence de cation alcalins dans divers solvants aprotiques. Sur la base de caractérisations électrochimiques sur électrode statique et d’électrodes tournantes disque-anneau, un mécanisme unique a été proposé afin de rendre compte de l’ORR en présence de cations alcalins. De plus, les différences observées d’un solvant à l’autre ont été expliquées en termes de capacité du solvant à solvater à la fois le cation alcalin en présence et l’ani

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43

Yin, Wenbin. "Reaction Mechanism of Carbon and Methane on the Anode of SOFC." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1398778152.

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44

Xiao, Yao. "Analysis for reaction mechanism of cathode materials for lithium-sulfur batteries." Doctoral thesis, Kyoto University, 2021. http://hdl.handle.net/2433/263747.

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京都大学<br>新制・課程博士<br>博士(人間・環境学)<br>甲第23286号<br>人博第1001号<br>京都大学大学院人間・環境学研究科相関環境学専攻<br>(主査)教授内本喜晴, 教授田部勢津久, 教授高木紀明<br>学位規則第4条第1項該当<br>Doctor of Human and Environmental Studies<br>Kyoto University<br>DFAM

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45

Ina, Toshiaki. "Study on Cathodic Reaction Mechanism of All Solid State Electrochemical Devices." Kyoto University, 2012. http://hdl.handle.net/2433/157658.

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Kyoto University (京都大学)<br>0048<br>新制・課程博士<br>博士(人間・環境学)<br>甲第16947号<br>人博第590号<br>新制||人||141(附属図書館)<br>23||人博||590(吉田南総合図書館)<br>29622<br>京都大学大学院人間・環境学研究科相関環境学専攻<br>(主査)教授内本喜晴, 教授杉山雅人, 教授田部勢津久, 准教授藤原直樹, 准教授雨澤浩史<br>学位規則第4条第1項該当

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46

朱孝碩. "The Decomposition Reaction of Methanol-Reaction Mechanism." Thesis, 2002. http://ndltd.ncl.edu.tw/handle/48916013587306261181.

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碩士<br>長庚大學<br>化學工程研究所<br>90<br>Methanol is a raw material for the production of hydrogen and carbon monoxide from its direct decomposition reaction. Decomposition of methanol at 200 to 300OC yields two moles of hydrogen, one mole of carbon monoxide and small amount of carbon dioxide, methane and methyl formate. The objective of this research is to study the kinetics and the mechanisms of methanol decomposition reaction using Cu/Cr/Mn as the catalyst. In the course of this study, we modified the parent catalyst with 1% of and the promoters, La, Ce and Pt to improve catalystic reactivity and sel

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47

Shih-Chin, Luo, and 羅仕欽. "The reaction mechanism of calcium phosphate." Thesis, 1999. http://ndltd.ncl.edu.tw/handle/38527646361336034946.

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碩士<br>中原大學<br>化學系<br>87<br>ABSTRACT Calcium Phosphate glass-ceramic have a potential in application of biomaterials, due to their composition was as like human’s, nontoxic and bio-compatible. In our study, in order to improve the crystallizability of glass-ceramic addition of the nucleus agents to calcium phosphate glass was performed. It is excepted to increase mechanical properties. Application of calcium phosphate glass was limited, because of their higher melting point and absorption. Generally, matrix glass with Ca/P molar ratios lower than 0.7 was comfortable. I

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48

Suleiman, Ibrahim. "Catalytic mechanism of the Deacon reaction." Thesis, 2011. http://hdl.handle.net/1959.13/923600.

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Research Doctorate - Doctor of Philosophy (PhD)<br>In this Thesis, the role of copper in catalysing the HCl oxidation (Deacon) reaction is explored theoretically from first principles as part of a larger project aimed at understanding the formation of toxic and environmentally harmful materials polychlorinated dibenzo–p–dioxins and polychlorinated dibenzofurans. The Thesis deployed both density functional theory (DFT) and ab initio atomistic thermodynamics. The DFT calculations were adopted to identify various gas-gas and gas-copper-surface structures and their energetic stabilities, and predi

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49

Chang, I.-Ya, and 張怡雅. "Theoretical Studies of Potential Energy Surface and Reaction Mechanism of Photochemical Reactions." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/47465997626933934701.

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50

Huang, Cheng-Fu, and 黃丞甫. "Synthesis and Reaction Mechanism of Cu2ZnSnS4 Powders." Thesis, 2012. http://ndltd.ncl.edu.tw/handle/94660431561479346539.

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碩士<br>國立中興大學<br>材料科學與工程學系所<br>100<br>Cu2ZnSnS4 (CZTS) powders have been synthesized from aqueous solutions consisting of copper (II) chloride, zinc (II) chloride, stannic (IV) chloride, and thioacetamide (TAA) dissolved in mixtures of deionized water and ethanol. The CZTS powders were obtained when the precursor solutions were held isothermally at 65 oC followed by annealing at 550 oC in Ar atmosphere. When the reaction temperature was held at 35 to 55 oC, a pronounced formation of intermediate Cu3(TAA)3Cl3 prisms resulted which produced Cu2S at elevated temperatures as an impurity. In addi

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