中文摘要：

结合物理化学的学科特点和学生实际情况，探讨了LAMMPS软件在晶体热膨胀性质、振动光谱、扩散过程、水在受限空间中气-液相图方面的应用。课堂实践表明，将LAMMPS引入课堂教学会使抽象的理论变得形象、生动、简单，有利于学生接受和理解所学物理化学的概念，提高教学效果。

英文摘要：

According to the feature of Physical Chemistry course and practical situation of students, the applications of LAMMPS software to crystal thermal expansion property, vibrational spectrum, diffusion process and the gas -liquid phase diagram of H2O in the confined space were discussed. Teaching practice suggested that introducing LAMMPS software into teaching process can make complicated theory be visualized, lifesome and simple, which was beneficial for students to accept and understand the concepts of physical chemistry and obtain better teaching results.