Statistical, Nonlinear, and Soft Matter Physics Commons^™

Study Of Static And Dynamical Properties Of Complex Antiferroelectrics Materials, Kinnary Yogeshbhai Patel

Graduate Theses and Dissertations

The aim of this dissertation is the investigation of the static and dynamical properties of the complex antiferroelectric materials using Effective Hamiltonian method and First principles calculations. In chapter 3, a novel elemental interatomic coupling in perovskite materials which bilinearly couples the antiferroelectric displacements of cations with the rotations of the oxygen octahedra. This new coupling explains a very complex crystal structure of prototypical antiferroelectric PbZrO3. My explanation provides a unified description of many other complex antipolar crystal structures in variety of perovskite materials, including the occurrence of incommensurate phases in some of them. In chapter 4, results and analysis …

Predicting The Hydration Free Energy Of Small Alkanes And Alcohols From Custom, Electronic Structure-Based Force Fields, T. Ryan Rogers

Graduate Theses and Dissertations

Mathematical theories reveal the fundamental physics involved in experimentalphenomena. Computer models of such theories are routinely used to corroborate or explain experiments and predict properties of chemical systems. Therefore, an important effort in computational chemistry is the development of more accurate and efficient chemical models. Current-generation models are only beginning to approach experimental-quality predictions of hydration free energies (HFEs).Using computations of quantum mechanical (QM) forces and classical simulations based on these forces, I investigate models to predict several properties of solutes and solutions. This dissertation is a collection of projects exemplifying methods used to gain insight into chemical systems.

Simulations …

Fatigue Performance And Shear Demand Distributions Of Clustered Shear Connectors In Composite Bridge Girders, Brian David Hillhouse

Graduate Theses and Dissertations

The current American Association of State Highway and Transportation Officials (AASHTO) Bridge Specifications assumes uniform shear flow demands at the steel-concrete interface of composite bridge girders. As stud pitch increases to beyond 24 in or as studs become clustered to account for pre-cast concrete decks, this assumed shear demand distribution may be unrepresentative. Understanding shear transfer and resulting demands on headed studs in composite beams are important for ensuring adequate composite design. This study investigates stud demands in composite bridge girders using large-scale fatigue testing and direct pressure measurements for stud force calculations. In this study, two large-scale composite beam …

Directed Percolation And The Abstract Tile Assembly Model, Tyler Garrett Moore

Graduate Theses and Dissertations

Self-assembly is a process by which simple components build complex structures through local interactions. Directed percolation is a statistical physical model for describing competitive spreading processes on lattices. The author describes an algorithm which can transform a tile assembly system in the abstract Tile Assembly Model into a directed percolation problem, and then shows simulations of the aTAM which support this algorithm. The author also investigates two new constructs designed for Erik Winfree's abstract Tile Assembly Model called the NULL tile and temperature 1.5. These constructs aid the translation between self-assembly and directed percolation and may assist self-assembly researchers in …