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\begin{document} |
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\frontmatter |
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\work{Dissertation} % Change to ``Thesis'' for Master's thesis |
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\title{MOLECULAR DYNAMICS METHODOLOGY AND SIMULATIONS OF PHOSPHOLIPID BILAYERS AND LIQUID CRYSTALS} |
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\author{Teng Lin} |
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\degprior{B.S., B.E.} % All previously earned degrees |
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\degaward{Doctor of Philosophy} % What this paper is for |
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\advisor{J. Daniel Gezelter} % supervisor/director/advisor |
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%% \advisorB{} % second supervisor/director/advisor (if present) |
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\department{Chemistry and Biochemistry} % Dept. granting the degree |
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\maketitle % Uncomment to get the title page printed out |
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%% \copypage % Uncomment if you want a copyright page |
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\begin{abstract} |
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As a rapidly expanding interdisciplinary science bridging physics, |
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chemistry and biology, the study of soft condensed matter involves |
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the kinetics, dynamics and geometric structures of complex materials |
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like membrane, liquid crystal and polymers. These soft condensed |
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materials are distinguished by the unique physical properties on the |
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mesoscopic scale which can provide useful insights to understand the |
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basic physical principles linking the microscopic structure to the |
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macroscopic properties. Knowledge of the underlying physics is of |
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benefit to a wide range areas, such as the processing of |
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biocompatible materials and development of LCD display technologies. |
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Although the separation of the length scales allows statistical |
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mechanics to be applied, the interesting behavior of these systems |
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usually happens on time scale well beyond current computing power. |
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In order to simulate large soft condensed systems for long times |
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within a reasonable amount of computational time, some new |
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coarse-grained models are presented in this dissertation to describe |
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phospholipids and banana-shaped liquid crystals. Although these |
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models can be described using a small number of physical parameters, |
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it is not trivial to introduce rigid constraints between different |
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molecular fragments correctly and efficiently. Working with |
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colleagues, I developed a new molecular dynamics framework capable |
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of performing simulation on systems with orientational degrees of |
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freedom in a variety of ensembles. Using this new package, I studied |
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the structure, the dynamics and transport properties of the |
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biological membranes as well as the the phase behavior of banana |
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shaped liquid crystals. A new Langevin dynamics algorithm for |
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arbitrary rigid particles is proposed to mimic solvent effects which |
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may eventually expand the time scale of the simulation. |
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\end{abstract} |
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\begin{dedication} |
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To my family. |
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\end{dedication} |
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\tableofcontents |
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\listoffigures % If you don't have any figures or tables, comment |
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\begin{acknowledge} % acknowledgments go here |
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\noindent I would like to thank my advisor, Dr. Gezelter for his inspiring and encouraging way |
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to guide me to a deeper understanding of molecular modeling. Without his encouragement and constant |
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guidance, I could not have finished this dissertation. I am also grateful to my colleagues |
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Charles F.~Vardeman II, Christopher J.~Fennell, Xiuquan Sun, Yang Zheng, Kyle Daily, |
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Kyle S.~Haygarth, Matthew A.~Meineke, Dan Combest, Pat Conforti, and Megan Sprague, |
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who were always here for technical help and moral support. Last, but not least, |
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I thank my family: my fater, Zongzan Lin, and my mother, Rongying Chen, |
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for unconditional support and encouragement to pursue my dreams, |
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even when they went beyond boundaries of language and |
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geography. My wife, Xi, for her understanding and love during the past few years. Her support and |
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encouragement was in the end what made this dissertation possible. |
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\end{acknowledge} |
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\mainmatter |
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%\include{Introduction} |
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%\include{Methodology} |
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%\include{Lipid} |
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%\include{LiquidCrystal} |
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%\include{Conclusion} |
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%\include{Appendix} |
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