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Insight into properties and structures of ionic liquids by machine learning molecular dynamics simulation

Yaxi Yu Zhenlei Wang Xiaochun Zhang Kun Dong

绿色能源与环境（英文）2026，Vol.11Issue(2)：500-510,11.

绿色能源与环境（英文）2026，Vol.11Issue(2)：500-510,11.DOI:10.1016/j.gee.2025.06.001

Insight into properties and structures of ionic liquids by machine learning molecular dynamics simulation

Yaxi Yu ¹Zhenlei Wang ²Xiaochun Zhang ³Kun Dong²

作者信息

1. Beijing Key Laboratory of Solid State Battery and Energy Storage Process,CAS Key Laboratory of Green Process and Engineering,State Key Laboratory of Mesoscience and Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing,100190,China||Sino-Danish College,University of Chinese Academy of Sciences,Beijing,100049,China
2. Beijing Key Laboratory of Solid State Battery and Energy Storage Process,CAS Key Laboratory of Green Process and Engineering,State Key Laboratory of Mesoscience and Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing,100190,China
3. Beijing Key Laboratory of Solid State Battery and Energy Storage Process,CAS Key Laboratory of Green Process and Engineering,State Key Laboratory of Mesoscience and Engineering,Institute of Process Engineering,Chinese Academy of Sciences,Beijing,100190,China||Key Laboratory of Smart Manufacturing in Energy Chemical Process,Ministry of Education,East China University of Science and Technology,Shanghai,200237,China
折叠

摘要

关键词

Ionic liquids/Machine learning force field/Molecular dynamics

Key words

Ionic liquids/Machine learning force field/Molecular dynamics

引用本文复制引用

Yaxi Yu,Zhenlei Wang,Xiaochun Zhang,Kun Dong..Insight into properties and structures of ionic liquids by machine learning molecular dynamics simulation[J].绿色能源与环境（英文）,2026,11(2):500-510,11.

基金项目

This work was financially supported by the National Nat-ural Science Foundation of China(Nos.22278397),and the Fundamental Research Funds for the Central Universities(2024SMECP01).The authors sincerely appreciate Prof.Suojiang Zhang(IPE,CAS)for his careful academic guidance,discussion and support. （Nos.22278397）

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