1 - Outline of Molecular Simulation and Microsimulation Methods

Abstract

In the modern nanotechnology age, microscopic analysis methods are indispensable in order to generate new functional materials and investigate physical phenomena on a molecular level. This chapter examines the Monte Carlo (MC) and molecular dynamics (MD) methods of non-spherical particle dispersion in a three-dimensional system, which may be directly applicable to complicated dispersions as DNA and polymeric liquids. Brownian dynamics (BD) methods are addressed that can simulate the Brownian motion of dispersed particles, dissipative particle dynamics and lattice Boltzmann methods in which a liquid system is regarded as composed of virtual fluid particles. These methods treat the constituent species of a system, such as molecules and fine particles. Macroscopic and microscopic quantities of interest are derived from analyzing the behavior of these species. The Monte Carlo (MC) and molecular dynamics (MD) methods represent these approaches called “molecular simulation methods.” MC methods exhibit a powerful ability to analyze thermodynamic equilibrium, but are unsuitable for investigating dynamic phenomena. MD methods are useful for thermodynamic equilibrium but are more advantageous for investigating the dynamic properties of a system in a non-equilibrium situation. Simulation methods using the concept of virtual fluid particles are generally used for pure liquid systems, but are useful for simulating particle dispersions.