离子液体结构与摩擦性能的极化连续介质建模研究  

Modeling of Polarized Continuum Between the Structure andFriction Characteristics of Ionic Liquids

作　　者：赵江 吕思超 李阳 高新蕾 ZHAO Jiang;LV Sichao;LI Yang;GAO Xinlei(School of Chemical and Environment Engineering,Wuhan Polytechnic University,Wuhan Hubei 430023,China)

机构地区：[1]武汉轻工大学化学与环境工程学院,湖北武汉430023

出　　处：《润滑与密封》2021年第4期77-81,共5页Lubrication Engineering

基　　金：国家自然科学基金项目(51675395);湖北省高等学校优秀中青年科技创新团队计划项目(T201709).

摘　　要：利用从头算法和极化连续介质模型对23种离子液体在二甲基亚砜溶剂环境的结构化学参数进行计算,并建立预测性能良好的减摩定量构效关系模型。结果表明:离子液体的比热容和分子体积是影响离子液体在二甲基亚砜中减摩性能的主要结构化学参数;离子液体-二甲基亚砜体系的减摩性能与离子液体在二甲亚砜溶剂中的比热容呈正相关,与分子体积呈负相关,因此离子液体的比热容越大及分子体积越小时,越有利于提高润滑体系的减摩性能。The structural and chemical parameters of 23 kinds of ionic liquids in dimethyl sulfoxide were calculated by ab initio algorithm and polarization continuum model,and a quantitative structure tribo-ability relationship model with good prediction performance was established.The results show that the molar specific heat capacity and molecular volume of ionic liquids are the main structural and chemical parameters that affect the friction-reducing performance of ionic liquids in dimethyl sulfoxide.The friction-reducing performance of ionic liquid dimethyl sulfoxide system is positively correlated with the specific heat capacity of ionic liquid in dimethyl sulfoxide solvent,and negatively correlated with the molecular volume.Therefore,the larger the specific heat capacity of ionic liquid and the smaller the molecular volume are,the better the friction-reducing performance of lubricating system is.

关 键 词：定量构效关系 减摩 二甲亚砜 润滑油添加剂 极化连续介质模型 

分 类 号：TH117.1[机械工程—机械设计及理论]