--- trunk/tengDissertation/phdPreamble.tex 2006/06/22 05:30:25 2878 +++ trunk/tengDissertation/phdPreamble.tex 2006/07/17 20:01:05 2941 @@ -5,17 +5,16 @@ \usepackage{amssymb} \usepackage{color} \usepackage{listings} +\usepackage{cite} %\usepackage from oopseDoc.tex \usepackage{times} \usepackage{setspace} \usepackage{tabularx} \usepackage{longtable} -\lstset{language=C++,frame=TB,basicstyle=\footnotesize, % - captionpos=b, % - xleftmargin=0.1in,xrightmargin=0.1in, - keywordstyle=\footnotesize, breaklines=true, - abovecaptionskip=0.5cm, belowcaptionskip=0.5cm - } +\lstset{language=C++,frame=TB,basicstyle=\small\ttfamily, % + xleftmargin=0in, xrightmargin=0in, %captionpos=b,% breaklines=true, % + abovecaptionskip=0.5cm, belowcaptionskip=0.5cm} +\renewcommand{\lstlistingname}{Scheme} \includeonly{preview} \begin{document} @@ -32,13 +31,13 @@ \newcolumntype{H}{p{0.75in}} \newcolumntype{I}{p{5in}} -\renewcommand{\lstlistlistingname}{LISTS} -\renewcommand{\lstlistingname}{List} +\renewcommand{\lstlistlistingname}{SCHEMES} +\renewcommand{\lstlistingname}{Scheme} \frontmatter \work{Dissertation} % Change to ``Thesis'' for Master's thesis -\title{MOLECULAR DYNAMICS SIMULATIONS OF PHOSPHOLIPID BILAYERS AND LIQUID CRYSTALS} +\title{MOLECULAR DYNAMICS METHODOLOGY AND SIMULATIONS OF PHOSPHOLIPID BILAYERS AND LIQUID CRYSTALS} \author{Teng Lin} -\degprior{B.Sc., B.E.} % All previously earned degrees +\degprior{B.S., B.E.} % All previously earned degrees \degaward{Doctor of Philosophy} % What this paper is for \advisor{J. Daniel Gezelter} % supervisor/director/advisor %% \advisorB{} % second supervisor/director/advisor (if present) @@ -47,42 +46,40 @@ As an rapidly expanding interdisciplinary of physics, %% \copypage % Uncomment if you want a copyright page \begin{abstract} -As an rapidly expanding interdisciplinary of physics, chemistry and -biology \emph{etc}, soft condensed matter science studies the -kinetics, dynamics and geometric structures of complex materials -like membrane,liquid crystal and polymers \emph{etc}. These soft -condensed matters are distinguished by the unique physical -properties on the mesoscopic scale which can provide useful insights -to understand the basic physical principles linking the microscopic -structure to the macroscopic properties. Knowledge of the underlying -physics is of benefit to a wide range of applications areas, such as -the processing of biocompatible materials and development of LCD -display technologies. Although the separation of the length scale -allows statistical mechanics to be applied, the interesting behavior -of these systems usually happens on the time scale well beyond the -current computing power. In order to simulate large soft condensed -systems for long times within a reasonable amount of computational -time, some new coarse-grained models were proposed in this -dissertation to describe phosphlipids and banana-shaped liquid -crystals. Although these models can be described using a small -number of physical parameter, it is not trivial to maintain the -rigid constraints between different molecular fragments correctly -and efficiently. Working with colleagues, I developed a new -molecular dynamics framework capable of performing simulation on -systems with orientational degrees of freedom in a variety of -ensembles. Using this new package, I study the structure, the -dynamics and transport properties of the biological membranes as -well as the the phase behavior of banana shaped liquid crystal. A -new Langevin dynamics algorithm for arbitrary rigid particles is -proposed to mimic solvent effect which may eventually expand the -time scale of the simulation. +As a rapidly expanding interdisciplinary science bridging physics, +chemistry and biology, the study of soft condensed matter involves +the kinetics, dynamics and geometric structures of complex materials +like membrane, liquid crystal and polymers. These soft condensed +materials are distinguished by the unique physical properties on the +mesoscopic scale which can provide useful insights to understand the +basic physical principles linking the microscopic structure to the +macroscopic properties. Knowledge of the underlying physics is of +benefit to a wide range areas, such as the processing of +biocompatible materials and development of LCD display technologies. +Although the separation of the length scales allows statistical +mechanics to be applied, the interesting behavior of these systems +usually happens on time scale well beyond current computing power. +In order to simulate large soft condensed systems for long times +within a reasonable amount of computational time, some new +coarse-grained models are presented in this dissertation to describe +phospholipids and liquid crystals. Although these +models can be described using a small number of physical parameters, +it is not trivial to introduce rigid constraints between different +molecular fragments correctly and efficiently. Working with +colleagues, I developed a new molecular dynamics framework capable +of performing simulation on systems with orientational degrees of +freedom in a variety of ensembles. Using this new package, I studied +the structure, dynamics and transport properties of the biological +membranes as well as the the phase behavior of liquid +crystals. A new Langevin dynamics algorithm for arbitrary rigid +particles is also presented to mimic solvent effects which may +eventually expand the time scale of the simulation. \end{abstract} \begin{dedication} -I would like to dedicate this dissertation to my wife, who has -helped and supported me throughout all of this work. +To my family. \end{dedication} \tableofcontents