原子与分子物理学报2024，Vol.41Issue(4)：143-148,6.DOI:10.19855/j.1000-0364.2024.046002
N-丁基吡啶四氟硼酸盐/水二元体系的分子动力学模拟研究
Molecular dynamics simulation study of N-butylpyridinium tetrafluoroborate/water binary system
摘要
Abstract
Molecular dynamics simulation method was used to study the microscopic structure of the binary sys-tem of the ionic liquid N-butylpyridinium tetrafluoroborate([BPy]BF4)with water.Radial distribution func-tions(RDFs)for different components were compared.The results showed that,with the increase of the propor-tion of[BPy]BF4,the peaks of RDFs for two certain atoms between water molecule and anion,water molecule and pyridine ring in cation,anion and pyridine ring in cation presented an increasing trend,but that of the ter-minal carbon of the butyl side-chain in[BPy]BF4had no obvious change.Spatial distribution functions intui-tively reflected that the anions were mainly distributed around the pyridine ring of the cation,water molecules were almost equally distributed around anion,and the probability increased with the increase of the proportion of ionic liquids.Numbers and lifetimes of hydrogen bonding between water molecules were also calculated under different proportions of ionic liquid,and the results showed some regular changes.关键词
离子液体/分子动力学模拟/径向分布函数/空间分布函数/氢键Key words
Ionic liquid/Molecular dynamics simulation/Radial distribution functions/Spatial distribution functions/Hydrogen bond分类
化学化工引用本文复制引用
王玉,朱光来,王晨晨,徐建强,马赵鹏..N-丁基吡啶四氟硼酸盐/水二元体系的分子动力学模拟研究[J].原子与分子物理学报,2024,41(4):143-148,6.基金项目
安徽省自然科学基金(2108085MA21) （2108085MA21）
国家自然科学基金(21173002) （21173002）
