In response to the problems existing in the teaching process of chemical process simulation, the simulation of surface complex molecules of dimethylarsonic acid is introduced into classroom teaching. The teaching objectives, teaching content, teaching form, course ideology, and teaching evaluation in the implementation process of molecular simulation teaching are systematically discussed to assist in the construction of first-class courses in chemical process simulation. Through the study of molecular simulation teaching practice, it has been found that the concretization and visualization of microstructure can improve students’ understanding of molecular structure and deepen their understanding of chemical reaction mechanisms. Molecular simulation teaching expands classroom teaching content, cultivates students’ exploratory thinking ability, effectively improves their chemical quality, and reflects the advanced nature of the curriculum. Molecular simulation teaching utilizes group reporting and discussion teaching modes to expose students to the forefront of disciplinary development with strong innovation. Molecular simulation teaching has high requirements for students’ learning ability and teachers’ teaching ability, fully reflecting the challenge of the curriculum.