水/石墨烯界面离子吸附的分子动力学模拟:力场参数优化与吸附机制
Molecular Dynamics Simulation of Ion Adsorption at Water/Graphene Interface:Force Field Parameter Optimization and Adsorption Mechanism
摘要
关键词
石墨烯/离子吸附/力场参数/平均力势/分子动力学模拟Key words
Graphene/Ion adsorption/Force field parameter/Potential of mean force/Molecular dynamics simula-tion分类
化学引用本文复制引用
廖首维,刘炎昌,石泽南,赵道辉,魏嫣莹,李理波..水/石墨烯界面离子吸附的分子动力学模拟:力场参数优化与吸附机制[J].高等学校化学学报,2023,44(10):84-95,12.基金项目
国家自然科学基金(批准号:22078104,22022805,22078107,21908046)、国家重点研发计划项目(批准号:2021YFB3802500)、广东省科技重点项目(批准号:2020B010188002)、制浆造纸工程国家重点实验室开放课题(批准号:2022PY04)、新型反应器与绿色化学工艺湖北省重点实验室开放课题(批准号:NRGC202207)和中央高校基本科研业务费专项资金(批准号:2022ZYGXZR010)资助.Supported by the National Natural Science Foundation of China(Nos.22078104,22022805,22078107,21908046),the National Key Research and Development Program,China(No.2021YFB3802500),the Science and Technology Key Project of Guangdong Province,China(No.2020B010188002),the Opening Project of the State Key Laboratory of Pulp and Paper Engineering,China(No.2022PY04),the Opening Project of the Hubei Key Laboratory of Novel Reactor and Green Chemical Technology,China(No.NRGC202207)and the Fundamental Research Funds for the Central Universities,China(No.2022ZYGXZR010). （批准号:22078104,22022805,22078107,21908046）
