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Full-Text Articles in Physics
Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce
Computational Investigations Of Potential Energy Function Development For Metal-Organic Framework Simulations, Metal Carbenes, And Chemical Warfare Agents, Christian R. Cioce
USF Tampa Graduate Theses and Dissertations
Metal-Organic Frameworks (MOFs) are three-dimensional porous nanomaterials with a variety of applications, including catalysis, gas storage and separation, and sustainable energy. Their potential as air filtration systems is of interest for designer carbon capture materials. The chemical constituents (i.e. organic ligands) can be functionalized to create rationally designed CO2 sequestration platforms, for example. Hardware and software alike at the bleeding edge of supercomputing are utilized for designing first principles-based molecular models for the simulation of gas sorption in these frameworks. The classical potentials developed herein are named PHAST -- Potentials with High Accuracy, Speed, and Transferability, and thus are designed …
First-Principles Atomistic Simulations Of Energetic Materials, Aaron Christopher Landerville
First-Principles Atomistic Simulations Of Energetic Materials, Aaron Christopher Landerville
USF Tampa Graduate Theses and Dissertations
This dissertation is concerned with the understanding of physico-chemical properties of energetic materials (EMs). Recently, a substantial amount of work has been directed towards calculations of equations of state and structural changes upon compression of existing EMs, as well as elucidating the underlying chemistry of initiation in detonating EMs. This work contributes to this effort by 1) predicting equations of state and thermo-physical properties of EMs, 2) predicting new phases of novel EMs, and 3) examining the initial stages of chemistry that result in detonation in EMs. The motivation for the first thrust, is to provide thermodynamic properties as input …