[18p-A401-1~13] 23.1 合同セッションN「インフォマティクス応用」

▲ [18p-A401-3] Analysis of Massive Molecular Dynamics Simulation Based on Topological Data Analysis

〇Xichan Gao¹、Kazuto Akagi¹ (1.Tohoku Univ.)

キーワード：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).