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Full-Text Articles in Chemistry
Investigation Of Low Thermal Conductivity Materials With Potential For Thermoelectric Applications, Kaya Wei
Investigation Of Low Thermal Conductivity Materials With Potential For Thermoelectric Applications, Kaya Wei
USF Tampa Graduate Theses and Dissertations
Thermoelectric devices make it possible for direct energy conversion between heat and electricity. In order to achieve a high energy conversion efficiency, materials with a high thermoelectric figure of merit (ZT = S2σT/κ, where S is the Seebeck coefficient, σ is the electrical conductivity, T is the absolute temperature, and κ is the thermal conductivity) are in great demand. The standard approach is to optimize charge carrier transport while at the same time scatter the heat transport, a task that is easier said than done. Improving the electrical properties in order to increase ZT is limited since electrons …
Thermal Fluctuations Tunneling In Doped Conjugated Polymers, Troy C. Stedman
Thermal Fluctuations Tunneling In Doped Conjugated Polymers, Troy C. Stedman
USF Tampa Graduate Theses and Dissertations
The possibility of using conducting polymers as organic alternatives to widely used inorganic materials for thermoelectric (TE) applications has received much attention in the past few decades. Since conducting polymers are generally inefficient compared to inorganic TE materials, research into their underlying transport mechanisms is required to improve their efficiency. We use a model based on the effects of local thermal fluctuations to characterize the transport in conducting polymer composites. With this model, full linear responses for the current and electronic heat current are obtained. From these responses, the local temperature dependent conductivity, electronic contribution to the thermal conductivity, and …
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 …