Project-Based Experiment Design of Computational Chemistry and Computational Materials Science: Molecular Dynamics Simulation of Organic Electrolyte of Lithium-Ion Battery
XU Zhen-Ming1*, ZHENG Ming-Bo1, LIU Zhen-Hui1, LIU Qing-Sheng2
1. College of Materials Science and Technology,Nanjing University of Aeronautics and Astronautics,Nanjing 210016, China; 2. Faculty of Materials,Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000, China
Abstract Molecular dynamics simulation has been widely used in scientific research fields,such as chemistry and materials,but it is rarely involved in undergraduate chemistry and material experiments.To cultivate students’ computational design thinking,and help students fully grasp the molecular dynamics simulation method,this paer designs a comprehensive computational experiment of molecular dynamics simulation on the organic electrolytes,which are widely studied in the research field of lithium-ion battery.This experimental design includes molecular and solution structural modeling,structure optimization,simulated annealing,thermal bath equilibrium,post-processing property calculation and other operations,helping students initially master the basic principles,processes and analysis methods of molecular dynamics simulation,and achieving the simultaneous improvement of theoretical method level and software operation skills.
XU Zhen-Ming, ZHENG Ming-Bo, LIU Zhen-Hui, LIU Qing-Sheng. Project-Based Experiment Design of Computational Chemistry and Computational Materials Science: Molecular Dynamics Simulation of Organic Electrolyte of Lithium-Ion Battery[J]. Chinese Journal of Chemical Education, 2024, 45(6): 91-98.
