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Dissertations / Theses on the topic 'Computational Reaction Kinetics'

Author: Grafiati

Published: 7 September 2023

Last updated: 31 July 2025

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1

Calderini, Danilo. "Kinetics and dynamics for chemical reactions in gas phase." Doctoral thesis, Scuola Normale Superiore, 2016. http://hdl.handle.net/11384/85818.

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A deep understanding of molecular reactions is a challenging task since the range of time and energy covered implies a wide and dense grid for the numerical representation of the reactive Hamiltonian. For a computational chemist, the accurate prediction of its value starting from the definition of reactants and products is fascinating and demanding, but can be extremely useful for further investigation and optimization problems. Several methods, all derived by the Transition State Theory, have been developed to avoid the computational cost of the Hamiltonian representation on a large, multid

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2

Rogge, Torben. "Experimental and Computational Studies on Ruthenium- and Manganese-Catalyzed C-H and C-C Activation." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2019. http://hdl.handle.net/21.11130/00-1735-0000-0005-1298-B.

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3

Zhang, Jie. "Numerical Simulation of Flow in Ozonation Process." Scholar Commons, 2014. https://scholarcommons.usf.edu/etd/5161.

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In the last two decades, Computational Fluid Dynamics (CFD) has shown great potential as a powerful and cost-efficient tool to troubleshoot existing disinfection contactors and improve future designs for the water and wastewater treatment utilities. In the first part of this dissertation two CFD simulation methodologies or strategies for computing turbulent flow are evaluated in terms of the predicted hydraulic performance of contactors. In the LES (large eddy simulation) methodology, the more energetic, larger scales of the turbulence are explicitly computed or resolved by the grid. In the le

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4

Adhikari, Sudip. "Accelerating the Computation of Chemical Reaction Kinetics for Modeling Turbulent Reacting Flows." University of Akron / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=akron1510259399348102.

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5

Carruthers, Chris. "Kinetics of bimolecular exchange reactions: A computational approach." Thesis, University of Ottawa (Canada), 1992. http://hdl.handle.net/10393/7503.

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In order to better understand the kinetics of gas phase bimolecular exchange reactions a computer program has been written which allows easy exploration of the time dependent and vibrational level dependent details of this class of reactions. BIMSIM (for BIMolecular exchange reaction SIMulation) is intended as a very flexible "virtual laboratory" which can easily be configured and reconfigured for a wide range of different experiments (e.g., laser pulse or shock tube), different initial conditions (e.g., of temperature, reactant concentration, and molecular environment), for different reaction

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6

Gaidamauskaitė, Evelina. "Computational Modeling of Complex Reactions Kinetics in Biosensors." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111122_102523-68545.

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Biosensors are analytical devices made up of a combination of a biological entity, usually an enzyme, that recognizes a specific analyte (substrate) and the transducer that translates the biorecognition event into a signal. In order to create new types of biosensors the corresponding experimental studies are necessary. Computational experiments could very well replace very expensive physical ones. However, the multi-step character of a chemical reaction scheme must be considered and modeled accordingly. In this thesis such reaction schemes were studied in great details. Original mathematical m

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7

Remmert, Sarah M. "Reduced dimensionality quantum dynamics of chemical reactions." Thesis, University of Oxford, 2011. http://ora.ox.ac.uk/objects/uuid:7f96405f-105c-4ca3-9b8a-06f77d84606a.

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In this thesis a reduced dimensionality quantum scattering model is applied to the study of polyatomic reactions of type X + CH4 <--> XH + CH3. Two dimensional quantum scattering of the symmetric hydrogen exchange reaction CH3+CH4 <--> CH4+CH3 is performed on an 18-parameter double-Morse analytical function derived from ab initio calculations at the CCSD(T)/cc-pVTZ//MP2/cc-pVTZ level of theory. Spectator mode motion is approximately treated via inclusion of curvilinear or rectilinear projected zero-point energies in the potential surface. The close-coupled equations are solved using R-matrix p

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8

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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9

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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10

LUPI, Jacopo. "Computational strategies for the accurate thermochemistry and kinetics of gas-phase reactions." Doctoral thesis, Scuola Normale Superiore, 2022. https://hdl.handle.net/11384/125743.

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This PhD thesis focuses on the theoretical and computational modeling of gas phase chemical reactions, with a particular emphasis on astrophysical and atmospherical ones. The ability to accurately determine the rate coefficients of key elementary reactions is deeply connected to the accurate determination of geometrical parameters, vibrational frequencies and, even more importantly, electronic energies and zeropoint energy corrections of reactants, transition states, intermediates and products involved in the chemical reaction, together with a suitable choice of the statistical approach

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11

Perkins, Thomas Edward James. "The effects of electronic quenching on the collision dynamics of OH(A) with Kr and Xe." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:5998e249-35ff-4d05-9c13-9b65d59b11d9.

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This thesis presents an experimental and theoretical study of the collision dynamics of OH(A<sup>2</sup>Σ<sup>+</sup>) with Kr and Xe. These two systems both exhibit a significant degree of electronically non-adiabatic behaviour, and a particular emphasis of the work presented here is to characterise the competition and interplay between electronic quenching on the one hand, and electronically adiabatic collisional processes on the other. Quenching takes place close to the bottom of the deepest potential well for both systems. In collisions that remain in the excited electronic state, this sam

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12

Zhou, Mingxia. "First-principles based micro-kinetic modeling for catalysts design." Diss., Kansas State University, 2018. http://hdl.handle.net/2097/38608.

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Doctor of Philosophy<br>Department of Chemical Engineering<br>Bin Liu<br>Efficient and selective catalysis lies at the heart of many chemical reactions, enabling the synthesis of chemicals and fuels with enormous societal and technological impact. A fundamental understanding of intrinsic catalyst properties for effective manipulation of the reactivity and selectivity of industrial catalysts is essential to select proper catalysts to catalyze the reactions we want and hinder the reactions we do not want. The progress in density functional theory (DFT) makes it possible to describe interfac

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13

Gaidamauskaitė, Evelina. "Kompiuterinis daugiapakopių reakcijų kinetikos biojutikliuose modeliavimas." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111122_102635-72506.

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Biojutikliai yra analitiniai įtaisai sudaryti iš biologiškai aktyvios bei selektyviai atpažįstančios substratą medžiagos, dažniausiai fermento, ir keitiklio formuojančio makroskopinį fizinį signalą. Naujų įtaisų kūrimui būtini lygiagretūs eksperimentiniai tyrimai. Skaitiniai eksperimentai gali patikimai pakeisti fizinius. Modeliuojant tokius biojutiklius, būtina atsižvelgti į juose vykstančių procesų daugiapakopį pobūdį. Šiame darbe nuodugniai ištirtos tokių reakcijų schemų savybės. Sudaryti originalūs matematiniai modeliai optiniam peroksidaziniam bei amperometriniam lakaziniam daugiapakopiam

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14

Wiegand, Aaron Nathaniel. "Modelling photochemical production of fine particulates in a toluene/NOx/water vapour system." Thesis, Queensland University of Technology, 1999. https://eprints.qut.edu.au/36975/1/36975_Digitised%20Thesis.pdf.

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This work investigates the computer modelling of the photochemical formation of smog products such as ozone and aerosol, in a system containing toluene, NOx and water vapour. In particular, the problem of modelling this process in the Commonwealth Scientific and Industrial Research Organization (CSIRO) smog chambers, which utilize outdoor exposure, is addressed. The primary requirement for such modelling is a knowledge of the photolytic rate coefficients. Photolytic rate coefficients of species other than N02 are often related to JNo2 (rate coefficient for the photolysis ofN02) by a simple f

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15

Chow, Marina Su Yin. "Reactions of non-heme iron active sites with dioxygen : mechanistic insights through spectroscopy, kinetics and computations /." May be available electronically:, 2008. http://proquest.umi.com/login?COPT=REJTPTU1MTUmSU5UPTAmVkVSPTI=&clientId=12498.

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16

Crawford, Michael R. "A Computational Study of Mixing in Jet Stirred Reactors." University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1405328296.

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17

Singh, Harminder. "Modelling of shear sensitive cells in stirred tank reactor using computational fluid dynamics." Thesis, University of Canterbury. Chemical and Process Engineering, 2011. http://hdl.handle.net/10092/5684.

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Animal cells are often cultured in stirred tank reactors. Having no cell wall, these animal cells are very sensitive to the fluid mechanical stresses that result from agitation by the impeller and from the rising and bursting of bubbles, which are generated within the culture medium in the stirred tank to supply oxygen by mass transfer to the cells. If excessive, these fluid mechanical stresses can result in damage/death of animal cells. Stress due to the rising and bursting of bubbles can be avoided by using a gas-permeable membrane, in the form of a long coiled tube (with air passing through

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18

Meng, Yao. "Hydrogen electrochemistry in room temperature ionic liquids." Thesis, University of Oxford, 2012. http://ora.ox.ac.uk/objects/uuid:be24c6ea-c351-4855-ad9c-98e747ac87e4.

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This thesis primarily focuses on the electrochemical properties of the H<sub>2</sub>/H<sup>+</sup> redox couple, at various metallic electrodes in room temperature ionic liquids. Initially, a comprehensive overview of room temperature ionic liquids, RTILs, compared to conventional organic solvents is presented which identifies their favourable properties and applications, followed by a second chapter describing the basic theory of electrochemistry. A third chapter presents the general experimental reagents, instruments and measurements used in this thesis. The results presented in this thesis

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19

Chen, Xi. "Machine learning applied to the computation of chemical source terms in reacting flows." Electronic Thesis or Diss., Université Paris sciences et lettres, 2024. http://www.theses.fr/2024UPSLM003.

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Cette thèse porte sur l'accélération des calculs de cinétique chimique dans les simulations de CFD en s'appuyant sur des méthodes d'apprentissage automatique. Le principe consiste à remplacer la résolution de la chimie dans les calculs par un modèle d'apprentissage équivalent, dont l'évaluation est beaucoup plus rapide que la résolution du système original d'équations différentielles. Les travaux de thèse se concentrent d'abord sur l'étude de cas de combustion simplifiés (système 0-dimensionnel sans termes de transport). Nous proposons un cadre de traitement des données permettant la construct

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20

Hsu, Sheng-Yen. "Flame Spread and Extinction Over Solids in Buoyant and Forced Concurrent Flows: Model Computations and Comparison with Experiments." Cleveland, Ohio : Case Western Reserve University, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=case1238144733.

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Thesis (Ph.D.)--Case Western Reserve University, 2009<br>Abstract Department of Mechanical and Aerospace Engineering Title from PDF (viewed on 14 April 2009) Available online via the OhioLINK ETD Center

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21

Sheng-Yen, Hsu. "Flame Spread and Extinction Over Solids in Buoyant and Forced Concurrent Flows: Model Computations and Comparison with Experiments." Case Western Reserve University School of Graduate Studies / OhioLINK, 2009. http://rave.ohiolink.edu/etdc/view?acc_num=case1238144733.

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22

Chatre, Lucas. "Étude et modélisation des phénomènes de transport et réactionnels dans un four à vis." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASB034.

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Les convoyeurs à vis sont très largement utilisés dans l'industrie chimique. Du fait de leur capacité de mélange et de transport, ils sont mis en œuvre pour différentes applications (convoyage, séchage, pyrolyse, etc.). Cette technologie se voit ainsi utilisée dans le retraitement de matière nucléaire, notamment pour stabiliser des oxalates de plutonium en oxyde. De nombreuses études ont été menées à l'échelle du laboratoire afin d'établir précisément les mécanismes réactionnels par analyse thermogravimétrique (ATG) et les propriétés physico-chimiques des espèces mises en jeu. Il s'agit de réa

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23

Mohamed, Samah. "Simulating Low Temperature Combustion: Thermochemistry, Computational Kinetics and Detailed Reaction Mechanisms." Diss., 2018. http://hdl.handle.net/10754/628066.

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Detailed chemical kinetic models are important to the understanding and prediction of combustion properties. Better estimations require an accurate description of thermochemistry and kinetic rate parameters. This study identifies important reaction pathways at the low temperature chemistry of branched conventional and alternative fuels. Rate constants and branching ratios for important reactions are provided and important phenomena are investigated. The thermochemistry and kinetics of the 2-methylhexane model, an important component in gasoline surrogate, is updated using recent group values a

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24

Liao, Yi-Jen, and 廖怡荏. "Computational study on reaction mechanisms and kinetics for the reaction of Iminovinylidene readical with NO molecule." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/98089925222677657387.

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碩士<br>中國文化大學<br>化學系應用化學碩士班<br>102<br>The mechanism and kinetic for reaction of the iminovinylidene (HNCC) radical with the nitric oxide is investigated via considering the possible channels of the N and O atoms of NO attacking the N and C atoms of the HNCC based on high level ab initio molecular orbital in conjunction with variational TST and RRKM calculations. The species involved have been optimized at the B3LYP/6-311++G(3df,2p) level and their single−point energies are refined by the CCSD(T)/aug-cc-PVQZ//B3LYP/6-311++G(3df,2p) method. The calculated results of potential energy surfaces ind

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25

Wang, Qingsheng. "Theoretical and Experimental Evaluation of Chemical Reactivity." Thesis, 2010. http://hdl.handle.net/1969.1/ETD-TAMU-2010-08-8296.

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Reactive chemicals are presented widely in the chemical and petrochemical process industry. Their chemical reactivity hazards have posed a significant challenge to the industries of manufacturing, storage and transportation. The accidents due to reactive chemicals have caused tremendous loss of properties and lives, and damages to the environment. In this research, three classes of reactive chemicals (unsaturated hydrocarbons, self-reacting chemicals, energetic materials) were evaluated through theoretical and experimental methods. Methylcyclopentadiene (MCP) and Hydroxylamine (HA) are selecte

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26

Dana, Saswati. "Computational Studies Of Uncertainty In Intra-Cellular Biochemical Reaction Systems." Thesis, 2011. https://etd.iisc.ac.in/handle/2005/2069.

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With an increased popularity for systems-based approaches in biology, a wide spectrum of techniques has been applied to the simulation and analysis of biochemical systems which involves uncertainty and stochasticity. It is particularly concerned with modelling and analysis of metabolic pathways, regulatory and signal transduction networks for understanding intra-cellular pathway behaviour. Typically, parameter estimation in ordinary differential equations(ODEs) models is used for this purpose when there is large number of molecules involved in the reaction system. However this approach is corr

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Dana, Saswati. "Computational Studies Of Uncertainty In Intra-Cellular Biochemical Reaction Systems." Thesis, 2011. http://etd.iisc.ernet.in/handle/2005/2069.

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With an increased popularity for systems-based approaches in biology, a wide spectrum of techniques has been applied to the simulation and analysis of biochemical systems which involves uncertainty and stochasticity. It is particularly concerned with modelling and analysis of metabolic pathways, regulatory and signal transduction networks for understanding intra-cellular pathway behaviour. Typically, parameter estimation in ordinary differential equations(ODEs) models is used for this purpose when there is large number of molecules involved in the reaction system. However this approach is corr

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28

Hsu, Chien-Min, and 許建民. "Computational Chemistry Predictions of Major Reaction Pathways and Kinetics in SiH4/GeH4—Si1-xGex—CVD System." Thesis, 2003. http://ndltd.ncl.edu.tw/handle/87791623214071004400.

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碩士<br>國立臺灣科技大學<br>化學工程系<br>91<br>The major gas-phase reaction pathways in the SiH4/GeH4—Si1-xGex— CVD reaction system has been investigated by molecular orbital theory calculations, together with a kinetic evaluation by transition state theory. The results indicate that primary pathway in the beginning is the decomposition of GeH4 to form GeH2 and H2 with an activation energy of 55 kcal/mol and a decomposition rate of 0.8 s-1 at 873 K, 100 times that of SiH4. Nevertheless, SiH2, an intermediate from SiH4, plays an important role in the subsequent reactions because of its much higher insertion

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29

Mandal, Debasish. "THEORETICAL STUDY OF ENERGETICS AND KINETICS FOR THE REACTIONS OF ENVIRONMENTAL AND TOXICOLOGICAL INTEREST." Thesis, 2019. http://hdl.handle.net/10821/8321.

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This Ph. D thesis presents computational energetics and kinetics investigations of problems related to environmental and toxicological processes. Ab initio & density functional theory has been used to gain insight into the origin and nature of such reactions. The softwareutilized are Gaussians 03 & 09 & GAMESS for molecular orbital calculations, MOLTRAN for thermodynamics property calculation, NBO 3.1 for natural bond orbital analysis, AIM 2000 & XAIM for topological analysis and CHRMRTAE & TheRate for kinetics calculation. A number of visualization software e.g. GaussView, Chemcraft, MacMolPL

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30

Hossain, Subharaj. "Shock tube experimental and advanced computational investigations on pyrolysis of cyclohexane derivatives and C2 + C2 reaction." Thesis, 2022. https://etd.iisc.ac.in/handle/2005/5795.

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My thesis involves studying the pyrolysis/thermal decomposition of cyclohexane derivatives (important constituents of conventional transportation fuel). From the literature as well as the composition analysis of two fuels (JP-7(eq) and RP-1) performed in our lab using GC-MS, we found that cyclohexane derivatives can be categorized into different types: single side-chain alkylcyclohexane; multiple side-chain alkylcyclohexane, and decalin (two fused cyclohexane ring). We have taken iso-propylcyclohexane as a member of single side-chain alkylcyclohexane and 1,3,5-trimethylcyclohexane as a m

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Sahu, Chandan. "Theoretical and computational study of properties and detoxification mechanisms of chemical warfare agents, toxic chemicals and enzyme inhibitors." Thesis, 2019. http://hdl.handle.net/10821/8261.

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The thesis deals with the reaction mechanism, kinetics, molecular docking, simulation and thermochemistry of molecules having biological and toxicological interest. The high-level theoretical methods are used for accurate results and predictions.An introduction to the thesis is given in the first chapter for understanding the biological and toxicological chemistry. The second chapter describes briefly theoretical methods and techniques of computational chemistry. The rest of the chapters of the thesis are based on the published papers or on the manuscripts currently under consideration for pub

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32

Ventura, Jessica Dawn. "Experimental analysis and computational simulation of unilateral transtibial amputee walking to evaluate prosthetic device design characteristics and amputee gait mechanics." Thesis, 2010. http://hdl.handle.net/2152/ETD-UT-2010-05-786.

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Over one million amputees are living in the United States with major lower limb loss (Ziegler-Graham et al. 2008). Lower limb amputation leads to the functional loss of the ankle plantar flexor muscles, which are important contributors to body support, forward propulsion, and leg swing initiation during walking (Neptune et al. 2001; Liu et al. 2006). Effective prosthetic component design is essential for successful rehabilitation of amputees to return to an active lifestyle by partially replacing the functional role of the ankle muscles. The series of experimental and computer simulation st

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Lording, William James. "A deeper understanding of the Diels–Alder reaction." Phd thesis, 2010. http://hdl.handle.net/1885/11776.

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The Diels-Alder reaction was discovered in 1928 and has become the most efficient and practical method for the synthesis of six-membered carbocyclic and heterocyclic rings. This thesis comprises three chapters of results and discussion with the Diels-Alder reaction as a theme. Chapter 2 details an investigation of endo:exo selectivity in the Diels-Alder reactions of 1,3-butadiene. Chapter 3 explores aspects of the intramolecular Diels-Alder reactions of some substituted 1,3,8-nonatrienes, and Chapter 4 describes the domino Diels-Alder reactions of 1,4-diiodo-1,3-butadiene. The Diels-Ald

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34

"Computational Methods for Kinetic Reaction Systems." Doctoral diss., 2020. http://hdl.handle.net/2286/R.I.57206.

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abstract: This work is concerned with the study and numerical solution of large reaction diffusion systems with applications to the simulation of degradation effects in solar cells. A discussion of the basics of solar cells including the function of solar cells, the degradation of energy efficiency that happens over time, defects that affect solar cell efficiency and specific defects that can be modeled with a reaction diffusion system are included. Also included is a simple model equation of a solar cell. The basics of stoichiometry theory, how it applies to kinetic reaction systems, and some

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Hanekom, Arno J. "Generic kinetic equations for modelling multisubstrate reactions in computational systems biology /." 2006. http://hdl.handle.net/10019/67.

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"Computational Analyses of Complex Flows with Chemical Reactions." Doctoral diss., 2012. http://hdl.handle.net/2286/R.I.14749.

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abstract: The heat and mass transfer phenomena in micro-scale for the mass transfer phenomena on drug in cylindrical matrix system, the simulation of oxygen/drug diffusion in a three dimensional capillary network, and a reduced chemical kinetic modeling of gas turbine combustion for Jet propellant-10 have been studied numerically. For the numerical analysis of the mass transfer phenomena on drug in cylindrical matrix system, the governing equations are derived from the cylindrical matrix systems, Krogh cylinder model, which modeling system is comprised of a capillary to a surrounding cylinder

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Ibdah, Abdellatif. "Kinetics, mechanism, and computational studies of sulfur and oxygen atom transfer reactions catalyzed by rhenium(V) dithiolate complexes /." 2005.

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Shaira, Aishath. "Heterometallic ruthenium (II)-platinum (II) complexes : a new paradigm : a kinetic, mechanistic and computational investigation into substitution behaviour." Thesis, 2013. http://hdl.handle.net/10413/11314.

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Thermodynamic and kinetic analysis of the ligand substitution reactions of different heterometallic Ru(II)-Pt(II) complexes with a series of bio-relevant thiourea nucleophiles of different steric demands and ionic nucleophiles have been investigated as a function of concentration and temperature using UV/visible and stopped-flow spectrophotometric techniques. To achieve this, five different sets of complexes involving mono di and multinuclea

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(5930264), Arthur J. Shih. "Synthesis and Characterization of Copper-Exchanged Zeolite Catalysts and Kinetic Studies on NOx Selective Catalytic Reduction with Ammonia." 2019.

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<p>Although Cu-SSZ-13 zeolites are used commercially in diesel engine exhaust after-treatment for abatement of toxic NO<sub>x</sub> pollutants via selective catalytic reduction (SCR) with NH<sub>3</sub>, molecular details of its active centers and mechanistic details of the redox reactions they catalyze, specifically of the Cu(I) to Cu(II) oxidation half-reaction, are not well understood. A detailed understanding of the SCR reaction mechanism and nature of the Cu active site would provide insight into their catalytic performance and guidance on synthesizing materials with improved low temperat

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McTush-Camp, Davita. "I. Kinetic and Computational Modeling Studies of Dimethyldioxirane Epoxidations II. Adressing Misconceptions About Energy Changes in Chemical Reactions Through Hands-on Activities." 2015. http://scholarworks.gsu.edu/chemistry_diss/108.

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Kinetic studies determining the second order rate constants for the monoepoxidation of cyclic dienes, 1,3-cyclohexadiene and 1,3-cyclooctadiene, and the epoxidation of cis-/trans-2-hexenes by dimethyldioxirane (DMDO) were carried out using UV methodology. Consistent with published results, the kinetics of cis-/trans-2-hexenes by DMDO showed greater reactivity of the cis-isomer compared to that of the trans-compound. Molecular modeling studies for the epoxidation of a series of cis-/trans-alkenes, by DMDO were carried out using the DFT approach. The mechanism of epoxidation by DMDO was modeled

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(7307489), Ishant Khurana. "Catalytic Consequences of Active Site Speciation, Density, Mobility and Stability on Selective Catalytic Reduction of NO_x with Ammonia over Cu-Exchanged Zeolites." Thesis, 2019.

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<p>Selective catalytic reduction (SCR) of NO<sub>x </sub>using NH<sub>3 </sub>as a reductant (4NH<sub>3</sub>+ 4NO + O<sub>2</sub> 6H<sub>2</sub>O + 4N<sub>2</sub>) over Cu-SSZ-13 zeolites is a commercial technology used to meet emissions targets in lean-burn and diesel engine exhaust. Optimization of catalyst design parameters to improve catalyst reactivity and stability against deactivation (hydrothermal and sulfur poisoning) necessitates detailed molecular level understanding of structurally different active Cu sites and the reaction mechanism. With the help of synthetic, titrimetric, spect

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Pathak, Binita. "Study of Droplet Dynamics in Heated Environment." Thesis, 2013. http://etd.iisc.ac.in/handle/2005/3318.

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Droplets as precursor are extensively applied in diverse fields of science and engineering. Various contributions are provided previously towards analysis of single phase and multi-phase droplets of single and multiple components. This thesis describes modelling of multi-phase (nano fluid) droplet vaporization. The evaporation of liquid phase along with migration of dispersed particles in two-dimensional plane within droplet is detailed using the governing transport equations along with the appropriate boundary and interface conditions. The evaporation model is incorporated with aggregate kine

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Pathak, Binita. "Study of Droplet Dynamics in Heated Environment." Thesis, 2013. http://etd.iisc.ernet.in/2005/3318.

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Abstract:

Droplets as precursor are extensively applied in diverse fields of science and engineering. Various contributions are provided previously towards analysis of single phase and multi-phase droplets of single and multiple components. This thesis describes modelling of multi-phase (nano fluid) droplet vaporization. The evaporation of liquid phase along with migration of dispersed particles in two-dimensional plane within droplet is detailed using the governing transport equations along with the appropriate boundary and interface conditions. The evaporation model is incorporated with aggregate kine

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