Computer Simulation Techniques for Modelling Statics and Dynamics of Nanoscale Structures

Abstract

This chapter describes computer simulation techniques that are used to model the statics and dynamics of nanoscale structures and their self-organized assemblies via their physical interactions. We describe some models which cannot be enabled without employing computer simulation but do not explicitly address models such as self-consistent field approaches or DLVO theory. The chapter is divided into four sections: introduction and background, atomic scale molecular dynamics, coarse-grained modelling and stochastic processes, and fluid flow. It is introduced via brief descriptions of protein folding and crystalline microscale structures in edible oils. A brief background to important aspects of statistical mechanics is followed by a description of atomic scale molecular dynamics. The spatial scale is then expanded and coarse-graining of atomic interactions is described. This leads into nanoscale systems and stochastic processes, and we describe the various applications of Monte Carlo techniques. The fourth section deals with fluid flow and we describe dissipative particle dynamics and, to a lesser extent, lattice-Boltzmann theory. In all sections we give steps to follow (recipes) in using these techniques. In addition, we give one or two examples of modelling and how computer simulation was used. Although our choices of methods and examples reflect our principal interests, we are not pushing for the use of one technique rather than another. We describe techniques which either continue to play fundamental roles in computer simulation of soft matter and fluids or are newer developments which have shown increased use in the last decade.