Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile  

吡啶离子液体[HPy][BF_(4)]与乙腈混合体系的微观结构与性质的分子模拟研究

作　　者：XU Jian-Qiang MA Zhao-Peng CHENG Si LIU Zhi-Cong ZHU Guang-Lai 徐建强;马赵鹏;程思;刘志聪;朱光来(安徽师范大学物理与电子信息学院物理系,芜湖241002)

机构地区：[1]Department of Physics,School of Physics and Electronic Information,Anhui Normal University,Wuhu 241002,China

出　　处：《原子与分子物理学报》2025年第4期27-32,共6页Journal of Atomic and Molecular Physics

基　　金：安徽省自然科学基金(2108085MA21);国家自然科学基金(21173002)。

摘　　要：The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.运用分子动力学模拟方法研究了不同摩尔分数下吡啶类离子液体[HPy][BF_(4)]和乙腈的混合体系的微观结构和热力学性质,得到了体系的密度、自扩散系数、超额摩尔体积和径向分布函数等.结果表明,随着[HPy][BF_(4)]摩尔分数的增加,自扩散系数降低;而超额摩尔体积先减小,达到最小值后再增大.一些特征原子的径向分布函数(RDFs)的规律明显不同:随着[HPy][BF_(4)]摩尔分数的增加,HA1-F的RDFs第一峰值下降,而CT6-CT6的RDFs第一峰值则先上升后下降,这表明溶剂分子对[HPy][BF_(4)]的极性和非极性区域的影响不同.

关 键 词：Pyridinium ionic liquids Thermodynamic properties Molecular dynamics simulation Radial distribution functions 

分 类 号：O414.1[理学—理论物理]