Graduation Year
2009
Document Type
Dissertation
Degree
Ph.D.
Degree Granting Department
Chemistry
Major Professor
Brian Space, Ph.D.
Committee Member
Randy Larsen, Ph.D.
Committee Member
H. Lee Woodcock, Ph.D.
Committee Member
Preston Moore, 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.
Scholar Commons Citation
Belof, Jonathan L., "Theory and Simulation of Metal-Organic Materials and Biomolecules" (2009). USF Tampa Graduate Theses and Dissertations.
https://digitalcommons.usf.edu/etd/1851
