Cementitious materials and concrete science is the core course of inorganic non-metallic materials engineering, which has strong comprehensiveness and professionalism. The course contains some in-depth theoretical knowledge, such as cement hydration, ion transport in nanopore, etc. Traditional teaching methods lack picture and video media resources, unable to vividly display the reaction process, which makes the teaching boring and the confusion of students about these knowledges. This paper explores the introduction of molecular dynamics simulation into the course teaching, enriching the teaching content through the visualization results of simulation, giving students a perspective to observe the micro world, and materializing the abstract knowledge. The introduction of molecular dynamics has also brought about a change in teaching methods, which has stimulated students' interest in learning and achieved good teaching results. The course integrates scientific research into the teaching process to facilitate the cultivation of innovative talents.