COMPUTER SIMULATIONS OF POLAR LIQUIDS IN AN EXTERNAL ELECTRIC FIELD

Abstract

The computer is known as an electronic calculating machine, which has been developed to solve the difficult calculations involved in the development of nuclear weapons and in cryptography. Before the computer simulation was introduced as one important research method in materials science, the precise material structures, properties and their relationships are investigated only through time-consuming and expensive experiments. On the other hand, one can only go through employing a theory that provides an approximate description of the available material that predict the properties of a molecular substance. Because of the complexity of some systems, such approximations are unavoidable. With sufficient information about the intermolecular interactions, theories can estimate the observed or deliver desired properties. Unfortunately, our knowledge of the intermolecular Interactions fairly limited. Essentially, computer simulations allow us to obtain exact results for a given model system. We can then compare the results with those from the experiment and/or compare the analytical results of the theory[1].