关键词: 分子动力学, 水, 计算化学, 计算材料学, 教学实践

Abstract: This article presents a series of molecular dynamics experiments employing the SPC/E water model, which have been incorporated into the author’s undergraduate computational materials science course. The SPC/E water model is renowned for its simplicity, efficiency, and accessibility, particularly for undergraduate students. These experiments encompass the validation of molecular dynamics algorithms, as well as the computation of radial distribution functions, specific heat capacity, and transport properties. These experimental components establish a direct link with the theoretical contents covered in the course, such as the fundamental principles of molecular dynamics, and the computation of material structure, thermodynamic properties, and dynamical properties. This design facilitates students’ comprehension of the fundamental principles of molecular dynamics. Furthermore, these experiments utilize the same model system and open-source software LAMMPS for all simulations, thereby minimizing computational resource requirements. Consequently, the teaching of molecular dynamics experiments in the context of computational chemistry and computational materials science courses is both uncomplicated and efficient.

Key words: Molecular dynamics, Water, Computational chemistry, Computational materials science, Teaching Practice