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 9 of 9 for “"nudged elastic band method,"”.
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Stress effects on atomistic kinetic transitions
… types. This computational study used the nudged elastic band method to find the activation state for initial and final configurations known a priori, primarily from the kinetic activation relaxation technique. The preliminary work was verified by a commonly studied and well understood …
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Hydrogen migration in monoclinic ZrO₂ and the effects of defects and dopants assessed by first-principles calculations
… elemental diffusion paths are obtained using the nudged elastic band method. Each extended diffusion path can be constructed from these elemental migration steps ...
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Electron beam generation and structure of defects in carbon and boron nitride nanotubes
… paths for diffusion have been derived using the nudged elastic band method (NEB) combined with density functional based techniques. We demonstrate that the appearance of extended linear defects under electron irradiation is more favorable than a random distribution of point defects and this is …
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Catalytic Conversion of Carbon-Containing Compounds into Valuable Chemicals and Fuels
… hydrogenation. We developed three computational methodologies to study these processes across a range of length and time scales. First, we investigated how electronic structure affects the properties and reactivity of these catalyst systems; by computing the partial electronic density of states, …
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Accelerated sampling of energy landscapes
… project, various computational energy landscape methods were accelerated using graphics processing units (GPUs). Basin-hopping global optimisation was treated using a version of the limited-memory BFGS algorithm adapted for CUDA, in combination with GPU-acceleration of the potential calculation. …
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Atomistic Modeling of Nanostructures via Molecular Dynamics and Time-Scaling Methods
… by way of different atomistic simulation methods. Nanopillar compression is first used to investigate the interplay between size effects associated with the twin spacing and the finite size of nanopillars by molecular dynamics. Simulations reveal that there exists an optimal aspect ratio …
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Exploring chemical reaction complexity : application to hydrogen combustion
… on developing computational and theoretical methods to analyze CMD simulations of hydrogen combustion and glean the details of chemistry to identify major sequential elementary reactions connecting reactants to products. In Chapter 1 we explain the problem exists in understanding complex …
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Growth of unsaturated, cyclic, and polycyclic aromatic hydrocarbons: Reactions under the conditions of the interstellar medium
… to DFT, and finally to post-Hartree-Fock methods. Results on CH based hydrocarbon growth showed the transition from non-cyclic hydrocarbons to cyclic and aromatic structures and from cyclic to polycyclic aromatic hydrocarbons. Additionally, the reactive collisions between hydrocarbons and …
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Molecular Dynamics study of defect evolution mechanisms in material of interests for quantum technologies [Studio di Dinamica Molecolare dei meccanismi di evoluzione dei difetti nei materiali di interesse per le tecnologie quantistiche]
… in buona accordo con i dati riportati. Il metodo Nudged Elastic Band (NEB) è stato utilizzato per valutare le barriere energetiche di migrazione per le vacanze sia di carbonio che di silicio. Nella fase successiva, sono state eseguite simulazioni di impianto ionico basate sulla dinamica …