Molecular Dynamics Simulation and Artificial Intelligence-Driven Development of New Lithium Electrolytes with High Ionic Conductivity and Understanding Ion Transport

High ionic conductivity electrolytes are vital for ensuring robust lithium-ion battery performance, especially in low-temperature environments. In this study, we systematically investigated a novel chemical space comprising 2604 electrolyte formulations using high-throughput molecular dynamics (MD)...

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Bibliographic Details
Main Author:	Jiayin Shi (22559427) (author)
Other Authors:	Xiangmin Feng (20255652) (author), Zhenming Xu (489339) (author), Xiaogang Zhang (1282050) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Cell Biology Genetics Sociology Plant Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified surface charge distribution sup >+</ sup solvation shell structures solvation shell structure scale screening tasks resp2 charge model machine learning offers machine learning method ensuring robust lithium aa force field ion battery performance molecular dynamics simulation exhibit strong correlations elevated hallkieralpha values high coordination numbers temperature ionic conductivities enhance ion transport throughput molecular dynamics new lithium electrolytes larger localized li high ionic conductivity ion transport ionic conductivity temperature environments strong li molecular topology molecular descriptors including hallkieralpha conductivity electrolytes optimal high throughput simulations systematically investigated synergistic integration solvent concentration reduced maxpartialcharges primarily influenced predominantly determined powerful approach first time experimentally validated emc tend effective metrics driven development binding energies artificial intelligence advanced electrolytes 10 ms
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Molecular Dynamics Simulation and Artificial Intelligence-Driven Development of New Lithium Electrolytes with High Ionic Conductivity and Understanding Ion Transport

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