大学化学2024，Vol.39Issue(4)：338-342,5.DOI:10.3866/PKU.DXHX202310029
SPC/E水模型在分子动力学教学实验中的应用
Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments
摘要
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.关键词
分子动力学/水/计算化学/计算材料学/教学实践Key words
Molecular dynamics/Water/Computational chemistry/Computational materials science/Teaching Practice分类
社会科学引用本文复制引用
刘书乐..SPC/E水模型在分子动力学教学实验中的应用[J].大学化学,2024,39(4):338-342,5.基金项目
中山大学2023年度本科教学质量工程 （）
