TABLE OF CONTENTS I do not know what I may appear to the world; but to myself I seem to have been only like a boy playing on the seashore, and diverting myself in now and then finding a smoother pebble or a prettier shell than ordinary, whilst the great ocean of truth lay all undiscovered before me. Sir Isaac Newton
Alder and Wainwright originally introduced the computer-based molecular dynamics (MD) simulation method in the late 1950's [1,2]. Their study was on the behavior of hard-sphere fluid in macroscopic scale. Their important investigations produced a wealth of information about the role of intermolecular interaction energies on the macroscopic properties of fluids and the fact that the repulsive energies account for major part of the configurational properties of fluids. Their study also paved the way for the development of analytic hard-sphere equations of state and consequently the perturbation and variational theories of statistical mechanics for macroscopic systems [3-10].
Later in 1964 Rahman reported [11] results of his MD simulation of liquid argon using the Lennard-Jone intermolecular potential energy function which is considered an effective (realistic) potential energy function for simple fluids in macroscopic scale. While there were many other ongoing investigations on the applications of MD simulations since the original works of Alder and Wainwright, however, the first MD simulation of a realistic substance was reported by Rahman and Stillinger [12] in their simulation of liquid water in 1974.
In the interest of nanotechnology the first MD simulation of a...
