--- trunk/mattDisertation/Introduction.tex 2004/01/09 02:41:45 914 +++ trunk/mattDisertation/Introduction.tex 2004/01/18 03:07:59 953 @@ -6,24 +6,29 @@ The techniques used in the course of this research fal \section{\label{introSec:theory}Theoretical Background} -The techniques used in the course of this research fall under the two main classes of -molecular simulation: Molecular Dynamics and Monte Carlo. Molecular Dynamic simulations -integrate the equations of motion for a given system of particles, allowing the researher -to gain insight into the time dependent evolution of a system. Diffusion phenomena are -readily studied with this simulation technique, making Molecular Dynamics the main simulation -technique used in this research. Other aspects of the research fall under the Monte Carlo -class of simulations. In Monte Carlo, the configuration space available to the collection -of particles is sampled stochastichally, or randomly. Each configuration is chosen with -a given probability based on the Maxwell Boltzman distribution. These types of simulations -are best used to probe properties of a system that are only dependent only on the state of -the system. Structural information about a system is most readily obtained through -these types of methods. +The techniques used in the course of this research fall under the two +main classes of molecular simulation: Molecular Dynamics and Monte +Carlo. Molecular Dynamic simulations integrate the equations of motion +for a given system of particles, allowing the researher to gain +insight into the time dependent evolution of a system. Diffusion +phenomena are readily studied with this simulation technique, making +Molecular Dynamics the main simulation technique used in this +research. Other aspects of the research fall under the Monte Carlo +class of simulations. In Monte Carlo, the configuration space +available to the collection of particles is sampled stochastichally, +or randomly. Each configuration is chosen with a given probability +based on the Maxwell Boltzman distribution. These types of simulations +are best used to probe properties of a system that are only dependent +only on the state of the system. Structural information about a system +is most readily obtained through these types of methods. -Although the two techniques employed seem dissimilar, they are both linked by the overarching -principles of Statistical Thermodynamics. Statistical Thermodynamics governs the behavior of -both classes of simulations and dictates what each method can and cannot do. When investigating -a system, one most first analyze what thermodynamic properties of the system are being probed, -then chose which method best suits that objective. +Although the two techniques employed seem dissimilar, they are both +linked by the overarching principles of Statistical +Thermodynamics. Statistical Thermodynamics governs the behavior of +both classes of simulations and dictates what each method can and +cannot do. When investigating a system, one most first analyze what +thermodynamic properties of the system are being probed, then chose +which method best suits that objective. \subsection{\label{introSec:statThermo}Statistical Thermodynamics} @@ -33,12 +38,12 @@ Stochastic sampling \subsection{\label{introSec:monteCarlo}Monte Carlo Simulations} -Stochastic sampling +The Monte Carlo method was developed by Metropolis and Ulam for their +work in fissionable material.\cite{metropolis:1949} The method is so +named, because it heavily uses random numbers in the solution of the +problem. -detatiled balance -metropilis monte carlo - \subsection{\label{introSec:md}Molecular Dynamics Simulations} time averages