1:30 PM - 1:45 PM
▲ [18p-A401-3] Analysis of Massive Molecular Dynamics Simulation Based on Topological Data Analysis
Keywords:topological data analysis, molecular dynamics, Li-ion battery
Recent progress in molecular dynamics (MD) simulation enables us to perform thermodynamic sampling of large and complex systems such as electrolyte materials for Li-ion battery. However, while we can obtain both the microscopic structural information and macroscopic properties, it becomes more difficult to reveal a useful correlation among them buried in a big trajectory data. Recently, we proposed a new approach bridging micro and macro based on topological data analysis (TDA).