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Towards Fundamental Understanding Of Thermoelectric Properties In Novel Materials Using First Principles Simulations, Artem R. Khabibullin

USF Tampa Graduate Theses and Dissertations

Thermoelectric materials play an important role in energy conversion as they represent environmentally safe and solid state devices with a great potential towards enhancing their efficiency. The ability to generate electric power in a reliable way without using non-renewable resources motivates many experimentalists as well as computational physicists to search and design new thermoelectric materials. Several classes of materials have been identified as good candidates for high efficient thermoelectrics because of their inherently low thermal conductivity. The complex study of the crystal and electronic structures of such materials helps to reveal hidden properties and give fundamental understanding, necessary for the …

Coarse-Grained Modeling Studies Of Polymeric And Granular Systems, Hong Trung Nguyen

USF Tampa Graduate Theses and Dissertations

This Dissertation is devoted to computational study of the solidification, dynamics and mechanics of model semiflexible polymers with variable chain flexibility as well as a computational investigation of the clogging phenomena observed in granular materials.

Chain stiffness is an intrinsic factor that governs single-chain flexibility. It plays a critical role in the physics of polymeric materials. In this work, we employ a coarse-grained polymer model in which chain stiffness can be tuned by a single parameter (bending stiffness kb) that yields chain shape ranging from coil-like to rod-like in the flexible and very stiff limit respectively. In chapter 2, we …