A Review of Simulation Methods in Molecular Scale: Monte Carlo Method and Molecular Dynamics Method

The significance of computation as a comprehensive and powerful tool in the basic sciences, especially physics and chemistry, has provided a platform for research interests and insights in this branch of science (computational chemistry). On the other hand, human has always encountered nature through theoretical or experimental studies. With the introduction and development of computers in the last four decades, however, scientists can precisely explore various processes through computer-aided simulations and find the answer to their questions in a far simpler way. In this regard, the present article is aimed to provide a summary review of computational chemistry which is opposite the theoretical and non-computational chemistry. By reviewing the molecular simulation methods (Monte Carlo and molecular dynamics) this paper tries to offer a comprehensive picture of these concepts. The library method was employed to collect the data.