| 13 |
|
\renewcommand{\lstlistingname}{Scheme} |
| 14 |
|
\frontmatter |
| 15 |
|
\work{Dissertation} % Change to ``Thesis'' for Master's thesis |
| 16 |
< |
\title{STATITISTICAL MECHANICS SIMULATIONS OF SURFACE COVERAGE AND PHOSPHOLIPID BILAYERS} |
| 16 |
> |
\title{STATISTICAL MECHANICS SIMULATIONS OF SURFACE COVERAGE AND PHOSPHOLIPID BILAYERS} |
| 17 |
|
\author{Matthew A. Meineke} |
| 18 |
|
\degprior{B.Sc.} % All previously earned degrees |
| 19 |
|
\degaward{Doctor of Philosophy} % What this paper is for |
| 20 |
< |
\advisor{Dr. J. Daniel Gezelter} % supervisor/director/advisor |
| 20 |
> |
\advisor{J. Daniel Gezelter} % supervisor/director/advisor |
| 21 |
|
%% \advisorB{} % second supervisor/director/advisor (if present) |
| 22 |
|
\department{Chemistry and Biochemistry} % Dept. granting the degree |
| 23 |
|
\maketitle % Uncomment to get the title page printed out |
| 29 |
|
molecular dynamics simulation package {\sc oopse}. The first |
| 30 |
|
investigation was using a random sequential adsorption model to |
| 31 |
|
elucidate the adsorption of two related silicon phthalocyanines on a |
| 32 |
< |
gold (111) surface. {\sc oopse} is a simulation package capable of |
| 33 |
< |
high performance parallel computer processing. Working with |
| 34 |
< |
colleagues, I developed {\sc oopse} to the point that it was capable |
| 35 |
< |
of simulating my phospholipid bilayer model. The model is a mesoscale |
| 36 |
< |
parameterization of phospholipids in order to simulate large sytems |
| 37 |
< |
for long trajectories within a reasonable time frame. Using {\sc |
| 38 |
< |
oopse}, I have simulated the gel to fluid phase transition for the |
| 39 |
< |
mesoscale model. |
| 32 |
> |
gold (111) surface. {\sc oopse} is a molecular simulation package |
| 33 |
> |
capable of carrying out high performance parallel molecular dynamics |
| 34 |
> |
trajectories. Working with colleagues, I developed {\sc oopse} to the |
| 35 |
> |
point that it was capable of simulating my phospholipid bilayer |
| 36 |
> |
model. The model is a mesoscale parameterization of phospholipids in |
| 37 |
> |
order to simulate large sytems for long times within a reasonable |
| 38 |
> |
amount of computational time. Using {\sc oopse}, I have simulated a |
| 39 |
> |
bilayer over a range of temperatures, and have observed bilayer |
| 40 |
> |
self-assembly on the 20~ns time scale. |
| 41 |
|
|
| 42 |
|
\end{abstract} |
| 43 |
|
|
