Digital Commons Network^™

Mpsa Effects On Copper Electrodeposition: Understanding Molecular Behavior At The Electrochemical Interface, Clint Gordon Guymon

Theses and Dissertations

In this work the structure of the electrochemical metal-liquid interface is determined through use of quantum mechanics, molecular simulation, and experiment. Herein are profiled the molecular dynamics details and results of solid-liquid interfaces at flat non-specific solid surfaces and copper metal electrodes. Ab initio quantum-mechanical calculations are reported and define the interatomic potentials in the simulations. Some of the quantum-mechanical calculations involve small copper clusters interacting with 3-mercaptopropanesulfonic acid (MPSA), sodium, chloride, bisulfate and cuprous ions. In connection with these I develop the electrode charge dynamics (ECD) routine to treat the charge mobility in a metal. ECD bridges the gap …

A Theoretical Description Of The Vibrational Sum Frequency Generation Spectroscopy Of Interfaces, Angela S. Perry

USF Tampa Graduate Theses and Dissertations

Our work investigates theoretical approximations to the interface specific sum frequency generation (SFG) spectra at aqueous interfaces constructed using time correlation function (TCF) and instantaneous normal mode (INM) methods. Both approaches lead to signals in excellent agreement with experimental measurements. This work demonstrates how TCF and INM methods can be used in a complementary fashion to describe interfacial vibrational spectroscopy.

Our approach is to compare TCF spectra with experiment to establish that our molecular dynamics (MD) methods can reliably describe the system of interest. We then employ INM methods to analyze the molecular and dynamical basis for the observed spectroscopy. …

Erratum: "Environmental Swap Energy And Role Of Configurational Entropy In Transfer Of Small Molecules From Water Into Alkanes", Pavel Smejtek, Robert Campbell Word

Physics Faculty Publications and Presentations

Presents correction to an article related to configurational entropy in transfer of small molecules from water into alkanes, published in the 2005 issue of "The Journal Chemical Physics" and is available online at: http://archives.pdx.edu/ds/psu/8364

Molecular Dynamics Simulations Of Amphiphilic Molecules, Roger L. Mcmullen Jr.

Seton Hall University Dissertations and Theses (ETDs)

.