二氯甲烷对三乙胺盐酸三氯化铝体系结构与性质影响的模拟研究  

A Simulation Study on the Effect of Dichloromethane on the Structure and Properties of Triethylamine Hydrochloride Chloroaluminate

作　　者：袁青香 田国才[1,2] YUAN Qingxiang;TIAN Guocai(State Key Laboratory of Complex Non-ferrous Metal Resource Clean Utilization,Kunming University of Science and Technology,Kunming 650093,China;Faculty of Metallurgy and Energy Engineering,Kunming University of Science and Technology,Kunming 650093,China)

机构地区：[1]昆明理工大学省部共建复杂有色金属资源清洁利用国家重点实验室,云南昆明650093 [2]昆明理工大学冶金与能源工程学院,云南昆明650093

出　　处：《昆明理工大学学报（自然科学版）》2020年第3期1-9,共9页Journal of Kunming University of Science and Technology(Natural Science)

基　　金：国家自然科学基金项目(51774158,5126402);云南省中青年学术技术带头人后备人才培养项目(2011CI013)

摘　　要：采用第一性原理和分子动力学模拟相结合的方法研究了二氯甲烷(DCM)对三乙胺盐酸盐三氯化铝([Et3NH]Cl/AlCl3)离子液体体系的微观结构及物理和化学性质的影响.考察了体系的相互作用能、径向分布函数、配位数、空间分布函数以及密度、粘度、自扩散系数、电导率等的变化规律.所得密度、粘度和电导率与实验值符合较好.研究发现二氯甲烷DCM加入后倾向于在离子液体的阴阳离子之间并与阴阳离子形成氢键,进而减弱了阴阳离子间的相互作用,导致体系中离子扩散能力增强、体系的粘度降低和电导率增大.The effect of methylene chloride(DCM)on the structure and property of triethylamine hydrochloride chloroaluminate ionic liquid was studied by first-principles calculation and molecular dynamics simulation.The interaction energy between the cation and the anion,density,radial distribution functions,coordination number,spatial distribution function,self-diffusion coefficient,viscosity,conductivity and other parameters of ionic liquids with dichloromethane were obtained.The results agreed well with the experimental values.When DCM was added,DCM tended to be located between the anion and the cation of ionic liquids by forming hydrogen bonds with cations and anions,which weakened the interaction between anions and anions.It led an increase in diffusion ability and conductivity and a decrease of viscosity.

关 键 词：离子液体 三乙胺盐酸三氯化铝 二氯甲烷 第一性原理 分子动力学 微观结构 动力学 

分 类 号：O643.1[理学—物理化学]