AIMR Math Group Seminar #7

FY2019

 

Date : September 6th (Fri.) 14:00~15:00

Place:3C, AIMR Main Bldg., Katahira campus, Tohoku University


SpeakerDr. Xi-Chan Gao

Title : Genetic algorithm based force field parameterization for lithium-ion battery applications.

 

Abstract

In order to elucidate the mechanism of lithium ion transport in electrolyte, I focus on the development of a genetic algorithm based force field for the lithium ion battery applications. The parameters in force field are calibrated based on small size molecules, then the performance of optimized parameters is tested by injecting parameters into the MD simulations for condensed phase systems. The physical and chemical properties extracted from MD simulations are in agreement with the DFT calculation and experimental observation. Basing on the premise of accurate simulation, the lithium ion transport mechanisms under different concentrations are discussed further.

 

 

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 Advanced Institute for Materials Research Tohoku University Mathematical Group
 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577 Japan 【Access/Contact