Physical Sciences and Mathematics Commons^™

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 …

Evaluation Of Academic And Social Engagement In A Technology-Based Collaborative Approach To Inclusive Geoscience Field Learning, Anita Marie Stone Marshall

USF Tampa Graduate Theses and Dissertations

Field learning is an important aspect of geoscience education to teach or reinforce concepts and skills, and the highly social experience of field work can improve learning outcomes, create networks to support future academic success, and promote a sense of belonging in the geosciences. However, field learning presents significant barriers to participation for students with physical disabilities. The introduction of digital data collection and communication devices into traditional field work settings has created new opportunities to expand access to field learning experiences such as remote collaboration; a method of undertaking field work through collaborative teamwork and the use of digital …

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 …

Computational Discovery Of Energetic Polynitrogen Compounds At High Pressure, Brad A. Steele

USF Tampa Graduate Theses and Dissertations

High-nitrogen-content energetic compounds containing multiple N-N bonds are an attractive alternative towards developing new generation of environmentally friendly, and more powerful energetic materials. High-N content translates into much higher heat of formation resulting in much larger energy output, detonation pressure and velocity upon conversion to large amounts of non-toxic, strongly bonded N2 gas. This thesis describes recent advances in the computational discovery of group-I alkali and hydrogen polynitrogen materials at high pressures using powerful first-principles evolutionary crystal structure prediction methods. This is highlighted by the discovery of a new family of materials that consist of long-sought after all-nitrogen N􀀀 5 …