Graduation Year

2009

Document Type

Dissertation

Degree

Ph.D.

Degree Granting Department

Chemistry

Major Professor

Brian Space, Ph.D.

Keywords

Nanomaterials, Metal-organic frameworks, Condensed matter, Statistical mechanics, Computer simulation, Monte Carlo, Molecular dynamics

Abstract

The emerging field of nanomaterials has raised a number of fascinating scientific questions that remain unanswered. Molecular theory and computer simulation are key tools to unlocking future discoveries in materials science, and various computational techniques and results toward this goal are elucidated here. High-performance computing methods (utilizing the latest supercomputers and codes) have been developed to explore and predict the chemistry and physical properties of systems as diverse as Metal-Organic Frameworks, discrete nanocubes, photoswitch molecules, porphyrins and several interesting enzymes. In addition, highlights of fundamental statistical physics, such as the Feynman-Hibbs effective partition function and generalized ensemble theory, are expounded and upon from the perspective of both research and pedagogy.

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