--- trunk/tengDissertation/Introduction.tex 2006/04/05 21:00:19 2694 +++ trunk/tengDissertation/Introduction.tex 2006/04/06 04:07:57 2695 @@ -213,16 +213,16 @@ Thus, Hamiltonian system can be rewritten as, \end{array}} \right) \label{introEquation:canonicalMatrix} \end{equation} -Thus, Hamiltonian system can be rewritten as, +where $I$ is a $n \times n$ identity matrix and $J$ is a +skew-symmetric matrix ($ J^T = - J $). Thus, Hamiltonian system +can be rewritten as, \begin{equation} \frac{d}{{dt}}r = J\nabla _r H(r) \label{introEquation:compactHamiltonian} \end{equation} -where $I$ is an identity matrix and $J$ is a skew-symmetrix matrix -($ J^T = - J $). %\subsection{\label{introSection:canonicalTransformation}Canonical -Transformation} +%Transformation} \section{\label{introSection:geometricIntegratos}Geometric Integrators} @@ -238,10 +238,38 @@ Statistical Mechanics concepts presented in this disse The following section will give a brief introduction to some of the Statistical Mechanics concepts presented in this dissertation. -\subsection{\label{introSection::ensemble}Ensemble} +\subsection{\label{introSection::ensemble}Ensemble and Phase Space} \subsection{\label{introSection:ergodic}The Ergodic Hypothesis} +Various thermodynamic properties can be calculated from Molecular +Dynamics simulation. By comparing experimental values with the +calculated properties, one can determine the accuracy of the +simulation and the quality of the underlying model. However, both of +experiment and computer simulation are usually performed during a +certain time interval and the measurements are averaged over a +period of them which is different from the average behavior of +many-body system in Statistical Mechanics. Fortunately, Ergodic +Hypothesis is proposed to make a connection between time average and +ensemble average. It states that time average and average over the +statistical ensemble are identical \cite{Frenkel1996, leach01:mm}. +\begin{equation} +\langle A \rangle_t = \mathop {\lim }\limits_{t \to \infty } +\frac{1}{t}\int\limits_0^t {A(p(t),q(t))dt = \int\limits_\Gamma +{A(p(t),q(t))} } \rho (p(t), q(t)) dpdq +\end{equation} +where $\langle A \rangle_t$ is an equilibrium value of a physical +quantity and $\rho (p(t), q(t))$ is the equilibrium distribution +function. If an observation is averaged over a sufficiently long +time (longer than relaxation time), all accessible microstates in +phase space are assumed to be equally probed, giving a properly +weighted statistical average. This allows the researcher freedom of +choice when deciding how best to measure a given observable. In case +an ensemble averaged approach sounds most reasonable, the Monte +Carlo techniques\cite{metropolis:1949} can be utilized. Or if the +system lends itself to a time averaging approach, the Molecular +Dynamics techniques in Sec.~\ref{introSection:molecularDynamics} +will be the best choice. \section{\label{introSection:molecularDynamics}Molecular Dynamics} @@ -263,7 +291,12 @@ Applications of dynamics of rigid bodies. Applications of dynamics of rigid bodies. +\subsection{\label{introSection:lieAlgebra}Lie Algebra} +\subsection{\label{introSection:DLMMotionEquation}The Euler Equations of Rigid Body Motion} + +\subsection{\label{introSection:otherRBMotionEquation}Other Formulations for Rigid Body Motion} + %\subsection{\label{introSection:poissonBrackets}Poisson Brackets} \section{\label{introSection:correlationFunctions}Correlation Functions}