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Full-Text Articles in Physical Sciences and Mathematics
Simulation And Software Development To Understand Interactions Of Guest Molecules Inporous Materials, Douglas M. Franz
Simulation And Software Development To Understand Interactions Of Guest Molecules Inporous Materials, Douglas M. Franz
USF Tampa Graduate Theses and Dissertations
The effect of inclusion of explicit polarization is investigated through several theoret- ical studies of crystalline porous materials herein. In addition to the use of Monte Carlo simulation for such studies, a robust molecular dynamics software is presented which is suitable for analyzing time dependent properties of gases or other molecules in porous materials and other condensed phase systems. Metal-organic frameworks (MOFs) are the main focus of the work included here, a relatively young class of materials originally in- troduced in the early 1990s. These are usually three dimensional crystalline nanoporous materials that exhibit unique properties such as gas separation, …
Applications Of Molecular Dynamics Techniques And Spectroscopic Theories To Aqueous Interfaces, Anthony Green
Applications Of Molecular Dynamics Techniques And Spectroscopic Theories To Aqueous Interfaces, Anthony Green
USF Tampa Graduate Theses and Dissertations
The primary goal of spectroscopy is to obtain molecularly detailed information about the system under study. Sum frequency generation (SFG) vibrational spectroscopy is a nonlinear optical technique that is highly interface specific, and is therefore a powerful tool for understanding interfacial structure and dynamics. SFG is a second order, electronically nonresonant, polarization experiment and is consequently dipole forbidden in isotropic media such as a bulk liquid. Interfaces, however, serve to break the symmetry and produce a signal. Theoretical approximations to vibrational spectra of O-H stretching at aqueous interfaces are constructed using time correlation function (TCF) and instantaneous normal mode (INM) …