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 10 of 10 for “"first-principles molecular dynamics"”.
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First principles molecular dynamics simulation of carbon at high pressures and temperatures
"The unified method for molecular dynamics and density functional theory introduced by Car and Parrinello has made possible accurate thermodynamic calculations on a wide variety of materials. The key to this method is a highly efficient means for computing the electron density as a function of the …
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First-principles molecular dynamics study of the structure and transport properties of LiF-NaF with UF4 and ThF4
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms
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First-principles modeling of the amyloid-forming peptide GNNQQNY
… an ab initio study of biological molecules using first-principles molecular dynamics. Density functional theory and Car-Parrinello molecular dynamics are used in the computational modeling of the water molecules and the amyloidforming peptide GNNQQNY derived from the yeast prion protein Sup35. The …
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Aqueous systems from first-principles : structure, dynamics and electron-transfer reactions
In this thesis, we show for the first time how it is possible to calculated fully from first-principles the diabatic free-energy surfaces of electron-transfer reactions. The excitation energy corresponding to the transfer of an electron at any given ionic configuration (the Marcus energy gap) is …
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FIRST-PRINCIPLES SIMULATIONS OF SOLID STATE BATTERY MATERIALS
… to help understand temperature dependent phases. First principles molecular dynamics are performed on some of these materials to gain insight into the mechanisms for Li-ion diffusion, which is related to the Li-ion conductivity. The molecular dynamics simulations of these materials are also used …
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Visualization of Time-Varying Data from Atomistic Simulations and Computational Fluid Dynamics
… from two common types of dynamical simulations: molecular dynamics (MD) and computational fluid dynamics (CFD). We also make application case studies. Parallel first-principles molecular dynamics simulations produce massive amounts of time-varying three-dimensional scattered data representing …
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Using molecule-surface interactions for improved photoelectrochemical device performance and modeling
… is used in diverse fields such as molecular electronics, low-dimensional materials, biochemistry, catalysis, and photoelectrochemistry. Surface functionalization is becoming increasingly popular in the field of photoelectrochemical (PEC) water-splitting, a promising carbon-free …
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Ab Initio Anode Materials Discovery for Li- and Na-Ion Batteries
This thesis uses first principles techniques, mainly the ab initio random structure searching method (AIRSS), to study anode materials for lithium- and sodium- ion batteries (LIBs and NIBs, respectively). Initial work relates to a theoretical structure prediction study of the lithium and sodium …
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Understanding Interfacial Kinetics of Catalytic Carbon Dioxide Transformations from Multiscale Simulations
… reaction network. Therefore, we employed the first-principles molecular dynamics to reveal the reaction mechanism of C-N coupling and the effect of different reaction conditions including applied potential and electrolyte (Chapter 6). Although recent advances in the computational catalysis …
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First-principles simulations of the oxidation of methane and CO on platinum oxide surfaces and thin films
… oxidation of carbon compounds by means of first-principles atomistic thermodynamics calculations and molecular dynamics simulations based on density functional theory. On the Pt(111) surface the most stable superficial oxide phase is found to be a thin layer of alpha-PtO2, which appears not …