Abstract In this paper, the template-induced deposition of organic compounds is taken as an example to introduce the application of Monte Carlo simulation in molecular simulation course. The template-induced deposition and the Monte Carlo method are systematically integrated into the teaching experiment. While learning the Monte Carlo simulation method, students can understand the influence of the interaction between molecules on the aggregation morphology of organic molecules more intuitively, and deepen students’ understanding of the concept of self-assembly of organic molecules. The students can also have a preliminary understanding of the use of DEV-C++ and RasMol, and get an in-depth understanding of structural chemistry and computational chemistry in the simulation.
LIU Gang, ZHANG Heng, MA Ying, SONG Qi-Sheng, YUAN Shi-Ling. Application of Monte Carlo Simulation in Teaching of Molecular Simulation[J]. Chinese Journal of Chemical Education, 2020, 41(14): 42-46.