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 6 of 6 for “"atomic scale simulations"”.
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Microscopic characterization of beta-barrel proteins using atomic scale 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 and designing carbon-based thermoelectric materials with atomic-scale simulations
… investigated thermal transport in graphene with atomic-scale classical simulations, which has been shown that the use of two-dimensional (2D) periodic patterns on graphene substantially reduces the room-temperature thermal conductivity compared to that of the pristine monolayer. This reduction is …
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Stability of Nanoporous Metals
… of bicontinuous nanoporous metals is presented. Atomic scale simulations are used to probe the dominant mechanisms of geometric relaxation in these materials. A method is presented for generating model bicontinuous metal / void structures for use in atomistic simulations of bicontinuous …
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Nanoscale structure and transport : from atoms to devices
Nanoscale structures present both unique physics and unique theoretical challenges. Atomic-scale simulations can find novel nanostructures with desirable properties, but the search can be difficult if the wide range of possible structures is not well understood. Electrical response and other …
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Topological defects in single and multi-layer graphene
… engineering, which takes advantage of the larger scale periodicity caused by two periodic interfaces. An exciting possibility of moir ́e engineering is to enable new physics such as the unconventional superconductivity found in twisted bilayer graphene. Common between these are dislocations. …
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Scale-bridging molecular dynamics simulations of plasma-surface interactions
… erosion of the material. In this dissertation, atomic scale simulations coupled with micromechanics models are used to study the patterning of graphene and the ablation of thermal protection systems resulting from controlled and erosive plasma-surface interactions, respectively. Scalable and …