Molecular simulation

Abstract

Except for a few simple problems, the statistical mechanical equations relating the molecular and macroscopic properties cannot be solved analytically. The simulations are a way to obtain a solution using numerical methods. Two methods are commonly used: the Monte Carlo (MC) and molecular dynamics (MD) techniques. There are significant differences between the MC and MD methods. MC is easy to program and can be easily adapted to different conditions, e.g., mixture studies at constant pressure, adsorption at constant chemical potential, etc. MD is more difficult to program, and because energy must be conserved, it is less easily adapted to different conditions. MD, however, has two important advantages over MC. At Cornell there has been an active program involving the application of these techniques to problems in chemical engineering since 1976.