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Dissertations / Theses on the topic 'Dissociation modeling'

Author: Grafiati

Published: 6 September 2023

Last updated: 31 July 2025

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1

Guangliang, Chen. "The Dissociation of Metalloporphyrin Anions." Thesis, Université d'Ottawa / University of Ottawa, 2015. http://hdl.handle.net/10393/32517.

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ESI-MS spectra of Ni(II), Co(III), Mg(III), and Fe(II) porphyrin solutions in methanol show porphyrin monomer species with different charge states, such as [Ni(II)TPPS+H]3-, [Co(III)TPPS]3-, [Mn(III)TPPS]3-, [Mn(III)TPPS+H]2-, [Fe(II)TPPS+H]3-, and [Fe(II)TPPS+2H]2- ions. Collision-induced dissociation (CID) of these monomer species produced primarily losses of neutral SO3 and SO2. The mechanisms, in which these dissociation pathways took place, were investigated by the means of DFT calculations of the corresponding dissociation of neutral and ionized benzenesulfonate (B3-LYP/6-31+G(2d, p) lev

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2

Stevens, William R. Baer Tomas. "Modeling of complex ionic dissociation reactions observed by TPEPICO spectroscopy." Chapel Hill, N.C. : University of North Carolina at Chapel Hill, 2010. http://dc.lib.unc.edu/u?/etd,2947.

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Thesis (Ph. D.)--University of North Carolina at Chapel Hill, 2010.<br>Title from electronic title page (viewed Jun. 23, 2010). "... in partial fulfillment of the requirements for the degree of Doctor of Philosophy in the Department of Chemistry." Discipline: Chemistry; Department/School: Chemistry.

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3

Seffernick, Justin T. "In silico Modeling of Proteins using Surface-Induced Dissociation and Intrinsic Disorder." The Ohio State University, 2021. http://rave.ohiolink.edu/etdc/view?acc_num=osu1618224430617038.

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4

Schunk, Lothar Oliver. "Solar thermal dissociation of zinc oxide : reaction kinetics, reactor design, experimentation, and modeling /." Zürich : ETH, 2008. http://e-collection.ethbib.ethz.ch/show?type=diss&nr=18041.

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5

Baco, Sindi. "Kinetic modeling for levulinic acid esterification in gamma-Valerolactone taking into account acid dissociation." Master's thesis, Alma Mater Studiorum - Università di Bologna, 2021.

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The first goal of this work is to demonstrate that using an aprotic polar solvent, such as γ- valerolactone instead of a protic polar solvent (i.e. ethanol, water), increases the yield of the esterification reaction of levulinic acid with ethanol, in presence of an acid catalyst. In fact, it is believed that an aprotic polar solvent can improve the catalytic activity of protons. The second goal is to study the influence of the variation of some parameters on the mentioned reaction. This was done by structuring the work in two sections: experimental and modelling. In the first section, two k

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6

Heiber, Michael C. "Dynamic Monte Carlo Modeling of Exciton Dissociation and Geminate Recombination in Organic Solar Cells." University of Akron / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=akron1353092083.

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7

Galper, Daniel I. "Bulimic Symptomatology in College Women: To What Degree are Hypnotizability, Dissociation, and Absorption of Relevance?" Diss., Virginia Tech, 1999. http://hdl.handle.net/10919/26811.

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Bulimia is often viewed as an extreme expression of eating concerns and body image disturbances that afflicts many adolescent and adult women. The cognitive strategies employed by individuals to inhibit eating and facilitate bingeing and purging are thought to include disattending internal sensations of hunger and satiety while sustaining attention on food, distorted beliefs, and interoceptive experiences (e.g., Heatherton & Baumeister, 1991). To the extent that these attentional and perceptual shifts mediate bulimic symptomatology, individuals with bulimic tendencies should exhibit certain co

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8

Mohamed, Sabria Emamer Mabruk. "Comparing CID Dissociation of PAH Ions with iPEPICO: Implications for the RRKM Modeling of CID Breakdown Diagrams." Thesis, Université d'Ottawa / University of Ottawa, 2016. http://hdl.handle.net/10393/35073.

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In the last several decades, polycyclic aromatic hydrocarbons (PAHs) have been the subject of extensive investigation due to their presumed abundance in the interstellar medium (ISM). My thesis concentrated on investigating the dissociation of ionized PAH molecules in the gas phase under similar conditions of the ISM. The twelve PAHs studied were naphthalene (NAP), anthracene (ANT), phenanthrene (PHN), cyclopenta[d,e,f] phenanthrene (CYC), pyrene (PYR), fluoranthene (FLN), perylene (PER) and coronene (COR). In addition, two dihydro PAHs were studied to examine potential intermediates in H2 cat

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9

Suriano, Antonio. "Quantum mechanical modeling of the chemical reactivity of metal surfaces: two case studies involving water formation and dissociation." Doctoral thesis, SISSA, 2007. http://hdl.handle.net/20.500.11767/3954.

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In the first chapter we present numerical methods to describe termally activated processes and particularly the nudged elastic band method (NEB) to find minimum energy paths (MEPs) on potential energy surface (PES). In the second chapter we study a case that demonstrates by means of ab-initio calculations that steps are more reactive than plain surfaces. Water dissociation activation barrier is computed lower on stepped Pt(211) and Pt(311) surfaces respect to clean Pt(111) surface. In the third chapter we investigate water formation on Rhodium surface at high oxygen coverage with the aim to

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10

Lee, Hong-Guann. "Mechanistic studies of cocrystal dissolution behavior." Diss., University of Iowa, 2015. https://ir.uiowa.edu/etd/5548.

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The objective of this study is to investigate cocrystal solubility and dissolution behavior to elucidate the factors affecting these processes in various media. Six cocrystals with xanthines (theophylline (THP), caffeine (CAF) and theobromine (THB)) were prepared and characterized by powder X-ray diffraction and thermal methods. Two cocrystals (CAFCA I and THBSA) are new solids and their crystal structures were determined by single crystal X-ray diffraction. Cocrystal solubility behavior depended on the dissolving complex solubility and its dissociation behavior in solution. Two THP cocrystals

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11

Moscu, Corcodel Alina. "Structural transformation under reaction conditions of supported PtSn nanoparticles characterized by in situ DRIFTS and kinetic modeling." Thesis, Lyon 1, 2015. http://www.theses.fr/2015LYO10177.

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La réaction d’oxydation sélective du CO par O2 en présence d’un excès d’hydrogène (PROX) est considérée comme une étape de purification essentielle de l’H2 à utiliser dans des piles à combustible. L’objectif de cette thèse est de mieux comprendre le mécanisme de cette réaction sur des catalyseurs bimétallique s à base de Pt et Sn. Des catalyseurs modèles Pt et Pt-Sn ont été synthétisés en deux étapes : (i) formation de nanoparticules (NP) métalliques colloïdales en suspension suivi par ( ii) l’imprégnation de ces particules sur des supports. L’adsorption du CO suivit par spectroscopie FT-IR en

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12

Danielsson, Carl-Ola. "Electropermutation assisted by ion-exchange textile : removal of nitrate from drinking water." Doctoral thesis, Stockholm, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3992.

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13

Song, Yang. "Protein Primary and Quaternary Structure Elucidation by Mass Spectrometry." The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1437649750.

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14

Harvey, Jonelle. "Modelling the dissociation dynamics and threshold photoelectron spectra of small halogenated molecules." Thesis, University of Birmingham, 2013. http://etheses.bham.ac.uk//id/eprint/4290/.

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The two experimental aspects of the imagining photoelectron photoion coincidence (iPEPICO) apparatus which is stationed at the VUV Beamline at the Swiss Light Source, a synchrotron source, have been used to investigate the fundamental properties of small molecules in the gas phase. The fast and slow dissociation dynamics of halogenated methanes and fluorinated ethenes have been investigated using threshold photoelectron photoion coincidence (TPEPICO) techniques. Rate constants and accurate 0 K appearance energies for the formation of subsequent daughter ions have been determined. The latter va

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15

Koenig, Laura. "Development of recognition memory : process dissociation of recollection and familiarity in children." Thesis, University of Plymouth, 2016. http://hdl.handle.net/10026.1/5154.

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There is an extensive debate in the adult literature on whether recognition memory can better be explained by a single- or a dual-process account. Single-process accounts assume that a single memory strength signal underlies recognition. Dual-process accounts propose two independent processes, namely recollection (slow and associated with contextual details) and familiarity (fast and automatic). The aim of this dissertation was to advance this debate using a cognitive developmental approach. By investigating age-related changes of recognition memory across childhood as a function of theoretica

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16

Sölter, Lars. "Experimentelle und theoretische Untersuchungen der Dissoziationen von Tetrafluorethen, Hexafluorpropen und Hexafluorcyclopropan." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2014. http://hdl.handle.net/11858/00-1735-0000-0022-5F20-0.

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17

Beneteau, Renaud Justin. "Studying the Dissociation Behaviour of Ionized Non-covalent Complexes with a Cohesive Energetic and Structure Approach." Thesis, Université d'Ottawa / University of Ottawa, 2014. http://hdl.handle.net/10393/31540.

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This research explores the links between the structure and dissociation energetics of ionized non-covalent complexes. In chapter 3, a large series of similar non-covalent complexes were probed using electrospray tandem mass spectrometry (ESI-MS/MS) and RRKM modelling in order to identify any trends in the dissociation energetics based on charge state, overall size of the complex, or size of the substrate. Ion mobility spectrometry (IMS) in conjunction with molecular mechanics/molecular dynamics (MM/MD) was used to study the conformations of these non-covalent complexes in order to determine if

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18

Van, de Steen Cyril. "Modélisation des propriétés de transport des ions moléculaires de krypton et xénon pour l'optimisation des générateurs de plasma froids utilisant les gaz rares." Thesis, Toulouse 3, 2018. http://www.theses.fr/2018TOU30264/document.

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L'utilisation de plasmas froids à base de gaz rares (Rg) dans des applications biomédicales ainsi que dans la propulsion spatiale est en nette évolution. Pour optimiser ces réacteurs plasmas, une compréhension fine des processus ayant lieu dans ces réacteurs est nécessaire. Ce travail de thèse a pour objectif de fournir les données manquantes dans la littérature (coefficients de transport et réaction) en passant par des données mésoscopiques (sections efficaces) obtenues à partir de données microscopiques (potentiels d'interaction) pour le xénon et krypton dans leur gaz parent. Seul des plasma

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19

CULCASI, Andrea. "ELECTRICAL ENERGY STORAGE DEVICES BASED ON pH AND SALINITY GRADIENTS: MODELLING, EXPERIMENTS AND PILOTING." Doctoral thesis, Università degli Studi di Palermo, 2021. http://hdl.handle.net/10447/478993.

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20

Jayasinghe, Anuruddhika G., and Jocelyn L. H. Grozic. "MODELING DISSOCIATION BEHAVIOUR OF METHANE HYDRATE IN POROUS SOIL MEDIA." 2008. http://hdl.handle.net/2429/1390.

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Gas hydrates are crystalline solids (clathrates) in which gas molecules are encaged within lattices of hydrogen bonded water molecules. Hydrates are stable at low temperatures and high pressures; and dissociation takes place at temperatures and pressures outside the stability zone. Modeling the dissociation behavior of hydrates in porous soil media requires attention be paid to the geomechanics of hydrate dissociation. This paper addresses the issue of coupling the hydrate dissociation problem with the soil deformation problem and constructs the mathematical framework. Thermally stimulat

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21

Yu, Pei-Yi, and 游珮宜. "Meso-scale Modeling of Methane Hydrate Dissociation in Homogeneous Porous Media." Thesis, 2015. http://ndltd.ncl.edu.tw/handle/60631901697069400637.

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22

Curtis, Evan. "Reinterpreting selective impairments in memory: computational and empirical simulations of dissociations in amnesia." 2017. http://hdl.handle.net/1993/32111.

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By a dominant account, memory is composed of multiple storage systems, each operating according to unique principles. By an alternative account, memory is a single storage system and operates according to a single set of principles. Selective memory impairments in amnesia serve as the primary evidence for the multiple-system perspective. This thesis reports a critical appraisal of the multiple-system perspective using a combination of computational and empirical methods. In the computational analysis, I adopt the Holographic Exemplar Model, a single-system model of memory based on Hintzman’s (

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23

(9168512), Han Luo. "Multiscale Computational Analysis and Modeling of Thermochemical Nonequilibrium Flow." Thesis, 2020.

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Thermochemical nonequilibrium widely exists in supersonic combustion, cold plasma and hypersonic flight. The effect can influence heat transfer, surface ablation and aerodynamic loads. One distinct feature of it is the coupling between internal energy excitation and chemical reactions, particularly the vibration-dissociation coupling. The widely used models are empirical and calibrated based on limited experimental data. Advances in theories and computational power have made the first-principle calculation of thermal nonequilibrium reaction rates by methods like quasi-classical trajectory (QCT

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24

Pecher, Ingo A., Reem Freij-Ayoub, Jinhai Yang, et al. "SEISMIC TIME-LAPSE MONITORING OF POTENTIAL GAS HYDRATE DISSOCIATION AROUND BOREHOLES - COULD IT BE FEASIBLE? A CONCEPTUAL 2D STUDY LINKING GEOMECHANICAL AND SEISMIC FD MODELS." 2008. http://hdl.handle.net/2429/1552.

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Monitoring of the seafloor for gas hydrate dissociation around boreholes during hydrocarbon production is likely to involve seismic methods because of the strong sensitivity of P-wave velocity to gas in sediment pores. Here, based on geomechanical models, we apply commonly used rock physics modeling to predict the seismic response to gas hydrate dissociation with a focus on P-impedance and performed sensitivity tests. For a given initial gas hydrate saturation, the mode of gas hydrate distribution (cementation, frame-bearing, or pore-filling) has the strongest effect on P-impedance, followed b

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25

Deep, Sneh. "Characterization of high enthalpy flows in the IISc free-piston driven shock tunnel using Two-Colour Ratio Pyrometry." Thesis, 2019. https://etd.iisc.ac.in/handle/2005/4601.

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High temperature and its associated effects set the hypersonic flow regime apart from other class of flows. Viscous dissipation raises the internal energy of the high-kinetic-energy gas as it slows down in the boundary layer. For slow heat conduction into the vehicle surface, the gas temperature increases drastically, leading to real gas effects, dissociation and ionization of molecules. Due to the thickened boundary layer, strong ‘viscous interaction’ exists between the outer inviscid shock layer and the boundary layer, leading to a pressure rise compared to an inviscid case. This pressure in

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26

Haghighi, Hooman, Rod Burgess, Antonin Chapoy, and Bahman Tohidi. "HYDRATE DISSOCIATION CONDITIONS AT HIGH PRESSURE: EXPERIMENTAL EQUILIBRIUM DATA AND THERMODYNAMIC MODELLING." 2008. http://hdl.handle.net/2429/2299.

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The past decade has witnessed dramatic changes in the oil and gas industry with the drilling and production extending into progressively deeper waters and higher operating pressures, therefore making it essential to gain a better understanding of the behaviour of gas hydrate at high pressure conditions. New experimental 3-phase H−LW−V (Hydrate−Liquid Water−Vapour) equilibrium data for nitrogen and H−LW−V (Hydrate−Liquid Water−Vapour) and H−LW−LHC (Hydrate−Liquid Water−Liquid Hydrocarbon) data for ethane and propane simple clathrate hydrates were generated by a reliable fixed-volume, isochoric

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27

Holloway, E. "Confidence : a mechanism for the dissociation of biases in binary decision-making tasks." Thesis, 2017. https://eprints.utas.edu.au/30996/.

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The present study investigated findings discussed in a review by Vickers (1985) which suggest that two types of response bias (relative caution and expectation) have dissociable effects on confidence ratings. We manipulated both biases in an attempt to replicate and expand on Vickers’ (1985) review. 32 participants completed two 1-hour sessions in which they undertook a perceptual discrimination task. One of the two biases was manipulated in each session. We found that in correct responses, expectation bias induced higher confidence ratings in responses participants were biased towards, compar

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28

"Interval Timing Under a Behavioral Microscope: Dissociating Motivational and Timing Processes in Fixed-Interval Performance." Master's thesis, 2015. http://hdl.handle.net/2286/R.I.36400.

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abstract: Theories of interval timing have largely focused on accounting for the aggregate properties of behavior engendered by periodic reinforcement, such as sigmoidal psychophysical functions and their scalar property. Many theories of timing also stipulate that timing and motivation are inseparable processes. Such a claim is challenged by fluctuations in and out of states of schedule control, making it unclear whether motivation directly affects states related to timing. The present paper seeks to advance our understanding of timing performance by analyzing and comparing the distribution o

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29

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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30

Pathak, Binita. "Study of Droplet Dynamics in Heated Environment." Thesis, 2013. http://etd.iisc.ernet.in/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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31

Boyle, David. "Surface Complexation Modelling of the Adsorption of Cd(II), Cu(II), and Ni(II) to the Roots of Triticum turgidum." Thesis, 2012. http://hdl.handle.net/10214/5315.

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The goal of this study was to characterize the binding sites on the surface of wheat roots, Triticum turgidum, involved in the adsorption of protons and metals, and quantify the thermodynamic constants needed for a surface complexation model to predict metal binding. The adsorption of protons, Cd(II), Cu(II), and Ni(II) to the root surface as a function of pH and ionic strength in single metal exposure scenarios was quantitatively described using potentiometric titrations, batch metal adsorption experiments, and the least squares fitting program FITEQL. Model predictions from single metal ex

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32

Łącki, Mateusz. "Computational and Statistical Methods for Mass Spectrometry Data Analysis." Doctoral thesis, 2017.

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This dissertation covers a series of related topics in the mathematical modelling of mass spectrometry data. The dissertation opens with a presentation of an optimal algorithm for the generation of the fine isotopic structure. We further show the applications of that algorithm to the problem of deconvoluting mixed isotopic signals, in two different ways. We also approach the problem of estimating the deep parameters of mass detectors, estimating the parameters of a function that relates the instrument-generated intensities to the numbers of ions. These solutions are applied to the problem of

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