Development of Atomistic Potentials for Silicate Materials and Coarse-Grained Simulation of Self-Assembly at Surfaces

This thesis is composed of two parts. The first is a study of evolutionary strategies for parametrization of empirical potentials, and their application in development of a charge-transfer potential for silica. An evolutionary strategy was meta-optimized for use in empirical potential parametrization, and a new charge-transfer empirical model was developed for use with isobaric-isothermal ensemble molecular dynamics simulations. The second is a study of thermodynamics and self-assembly in a particular class of athermal two-dimensional lattice models. The effects of shape on self-assembly and thermodynamics for polyominoes and tetrominoes were examined. Many interesting results were observed, including complex clustering, non-ideal mixing, and phase transitions. In both parts, computational efficiency and performance were important goals, and this was reflected in method and program development.

Name thesis:degree_name

Doctor of Philosophy (PhD)

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Year dc:date.available

2010

Author dc:creator

• Barnes, Brian

Contributors dc:contributor

• Lev Gelb

• Chemistry
• Physical
• empirical potentials
• global optimization
• molecular dynamics
• monte carlo
• polyominoes
• self-assembly

Language dc:language

English (en)

DOI

https://doi.org/10.7936/K7V69GMB

OAI identifier oai:identifier

oai:openscholarship.wustl.edu:etd-1029