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CROSS-PLATFORM FORCE FIELD DEVELOPMENT BASED ON FORCE-SMOOTHED POTENTIAL MODELSRazavi, Seyed Mostafa 15 July 2020 (has links)
No description available.
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Modeling Phase and Sorption Equilibria using First Principles SimulationsGoel, Himanshu 10 August 2018 (has links)
To capture the underlying chemistry and physics of a system on electronic structure platform, it is necessary to accurately describe the intermolecular interactions such as repulsion, polarization, hydrogen bonding, and van der Waals interactions. Among these interactions, van der Waals (dispersion) interactions are weak in nature as compare to covalent bonds and hydrogen bonding, but it is physically and chemically very important in accurately predicting condensed phase properties such as Vapor liquid equilibria. This presents a significant challenge in modeling VLE using a first principles approach. However, recent developments in dispersion corrected (DFT-D3) and nonlocal density functionals can model dispersion interactions with reasonable accuracy. Here, we will present some of results that quantify efficacy of recent density functionals in predicting phase equilibria of molecular systems via first principle Monte Carlo (FPMC) simulations. Our aim is to assess the performance of several density functional by determining VLE, critical properties, dimer potential energy curves, vibrational spectra, and structural properties. The functional used in our study includes PBE-D3, BLYP-D3, rVV10, PBE0- D3, and M062X-D3. In addition, we have used the second order Møller-Plesset perturbation theory (MP2) method for computing density of argon at single temperature. The organic compounds considered for this study involves argon, CO2, SO2, and various hydroflurocarbons (R14, R134a, CF3H, CF2H2, CFH3) molecules. Additionally, the development of new materials, ionic liquids, and modification of industrial processes are an ongoing effort by researchers to efficiently capture acidic gases. Our ability to model these sorption processes using a first principles approach can have significant impact in speeding up the discovery process. In our work, we have predicted CO2 solubility in triethyl(butyl)phosphonium ionic liquid via FPMC simulations. Our results reveal the infrared spectra, structural and transport properties for pure ionic liquid and its mixture with CO2 through ab initio molecular dynamics simulations.
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TRANSFERABLE STEP-POTENTIALS FOR HALOGENATED HYDROCARBONS AND MIXTURE PREDICTIONS FROM SPEADMDSans, Amanda Dzintra January 2006 (has links)
No description available.
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Mathematical Models of Mosquito PopulationsReed, Hanna 01 January 2018 (has links)
The intent of this thesis is to develop ordinary differential equation models to better understand the mosquito population. We first develop a framework model, where we determine the condition under which a natural mosquito population can persist in the environment. Wolbachia is a bacterium which limits the replication of viruses inside the mosquito which it infects. As a result, infecting a mosquito population with Wolbachia can decrease the transmission of viral mosquito-borne diseases, such as dengue. We develop another ODE model to investigate the invasion of Wolbachia in a mosquito population. In a biologically feasible situation, we determine three coexisting equilibria: a stable Wolbachia-free equilibrium, an unstable coexistence equilibrium, and a complete invasion equilibrium. We establish the conditions under which a population of Wolbachia infected mosquitoes may persist in the environment via the next generation number and determine when a natural mosquito population may experience a complete invasion of Wolbachia.
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Laser float zone growth of superconducting bismuth strontium calcium copper oxide fibers: Characterization and phase equilibriaKim, Cheol Jin January 1991 (has links)
No description available.
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Study of Central Configurations and Relative Equilibria in the Problem of Four BodiesZhang, Wei January 2000 (has links)
No description available.
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Every bank run need not cause a currency crisis. models of twin crisis with imperfect informationSolomon, Raphael Haim Reuven 06 August 2003 (has links)
No description available.
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Phase Equilibria and Interdiffusion in Ni-Cr-Al-Pt Alloy SystemsEastman, Christopher Michael, Jr. 25 July 2011 (has links)
No description available.
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Econometric Analysis of Social Interactions and Economic Incentives in Conservation Schemes / 環境保全制度における社会的相互作用と経済的インセンティブの計量経済研究Shimada, Hideki 23 March 2021 (has links)
京都大学 / 新制・課程博士 / 博士(農学) / 甲第23241号 / 農博第2448号 / 新制||農||1084(附属図書館) / 学位論文||R3||N5331(農学部図書室) / 京都大学大学院農学研究科生物資源経済学専攻 / (主査)准教授 三谷 羊平, 教授 伊藤 順一, 教授 梅津 千恵子 / 学位規則第4条第1項該当 / Doctor of Agricultural Science / Kyoto University / DGAM
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Experimental Study of the PVTX Properties of the System H₂O-CH₄Lin, Fang 21 October 2005 (has links)
The system H₂O-CH₄ is found in a variety of geological environments in the earth’s crust, from sedimentary basins to low grade metamorphic terrains. Knowledge of the PressureVolume-Temperature-Composition (PVTX) properties of the H₂O-CH₄ system is necessary to understand the role that these fluids play in different geological environments. In this study the properties of the H₂O-CH₄ fluid system at elevated temperatures and pressures has been investigated experimentally to determine the PVTX properties of H₂O-CH₄ fluids in the P-T range equivalent to late diagenetic to low grade metamorphic environments, and XCH₄≤4mol%. A study has also been conducted to determine methane hydrate stability over the temperature range of -40~20°C. Synthetic fluid inclusions were employed in both studies as miniature autoclaves.
Experimental data for the PVTX properties of H₂O-CH₄ fluids under late diagenetic to low grade metamorphic conditions was used to calculate the slopes of isoTh lines (the line connecting the P-T conditions of the inclusions at formation and at homogenization) at different PTX conditions. An empirical equation to describe the slope of iso-Th line as a function of homogenization temperature and fluid composition was developed. The equation is applicable to natural H₂O-CH₄ fluid inclusions up to 500°C and 3 kilobars, for fluid compositions ≤4 mol% CH₄.
The Raman peak position of CH₄ gas is a function of the pressure and temperature. This relationship was used to determine the pressure along the methane hydrate stability curve in the H₂O-CH₄ system. The combined synthetic fluid inclusion, microthermometry and Raman spectroscopy method is a novel experimental approach to determine the P-T stability conditions of methane hydrates. The method is fast compared to conventional methods, and has the potential to be applied to study other gas hydrate systems. / Ph. D.
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