ABSTRACT

This chapter presents the basic formulation of classical Molecular dynamics (MD) and the mathematical expressions for commonly used interatomic potential energy functions. MD is time consuming and computationally expensive because the time step size used in the analysis is small and the number of atoms or molecules is usually large. Molecular dynamics simulations are in heavy demand for the study of randomly cross-linked polymers. The purpose of the cross-links is to tie all the polymer molecules together. The chapter describes the construction of a molecular model. The goal is to randomly generate polymer chains within a cube and determine how many molecules per given chain are necessary to produce homogeneous behavior. Molecules contained in the same chain were only linked once, and no cross-linking of neighboring atoms was permitted.