Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 8 of 8 for “"first principles simulation"”.
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First principles simulation of cement for nuclear waste disposal
The immobilization of wastes that arise from the decommissioning of the UK civil nuclear program is a significant challenge facing both industry and researchers. The current plan for nuclear industry is to dispose of wastes within a deep underground facility and to use cement to immobilise many of …
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Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water
… data. This problem affects all water simulations, but the implications are most severe for ab initio methods, where the cost for a single simulation step is very high to begin with. We describe a number of approaches to address this challenge and their utility and outlook.
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First principles simulation of amorphous silicon bulk, interfaces, and nanowires for photovoltaics
… In this thesis, classical molecular dynamics and first principles DFT calculations have been performed to generate structural models of amorphous and hydrogenated amorphous silicon and interfaces of amorphous and crystalline silicon, with the ultimate aim of understanding the photovoltaic …
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Ab initio simulation and optimization of phonon drag effect for lower-temperature thermoelectric energy
… a maximum zT around 1. This thesis develops the first-principles simulation tools to study the phonon drag effect - a coupling phenomenon between electrons and non-equilibrium phonons - that leads to a large Seebeck coefficient at low temperatures. Phonon drag effect is simulated successfully …
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Microstructure of Systems with Competition
… can be broadly divided into two parts. In the first part, we use statistical mechanics arguments to make general statements about length and timescales in systems with two-point interactions. We demonstrate that at high temperatures, the correlation function of general O(n) systems exhibits a …
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Quantum transport and bulk calculations for graphene-based devices
… behavior is stretched accordingly, increasing first-principles simulation is required to understand and predict device behavior. To this end, initially I worked to capture the richness of the confinement and transport physics in quantum-wire devices. I developed an efficient fully three …
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Accurately computing excited states and lattice dependent tight-binding models from first principles simulations
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2022-04-06 without embargo terms
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Understanding the role of local condensed phase environments in pyrolytic and catalytic biomass conversion
… these condensed phase environments coupled with first-principles simulation techniques such as density functional theory (DFT) and ab initio molecular dynamics (AIMD) are used to elucidate the influence of such environments on the kinetics of biomass conversion reactions. Examples from cellulose …