苯对1-乙基-3-甲基咪唑三氯化铝结构与性质影响的模拟研究

Simulation study of the effect of benzene on the structure and properties of 1-ethyl-3-methylimidazolium chloroaluminate

采用分子动力学方法研究了298.2 K、0.1 MPa下摩尔分数为0.1~0.6的苯对酸性1-乙基-3-甲基咪唑三氯化铝（[Emim]Cl/Al Cl3）离子液体中离子的存在形式、相互作用、迁移扩散以及体系物化性质的影响。得到的密度与实验值符合较好;获得了体系的径向分布函数;分析空间分布函数得到了体系的三维空间分布情况,并与径向分布函数结合揭示了体系的微观结构特点。结果显示随着苯摩尔分数的增大,阴阳离子间相互作用逐渐减弱,离子的扩散系数逐渐增大,体系粘度逐渐减小,电导率先增大后减小,变化趋势与实验吻合。

The effect of benzene additive on the ion forms and structures, interaction, physicochemical properties of 1-ethyl-3- methylimidazolium chloroaluminate ionic liquid are studied by molecular dynamics simulations with benzene mole fraction ranging from 0.1 to 0.6 at 298.2 K, and 0. I MPa. The simulated density agrees well with the experimental values. The radial distribution functions are obtained. The spatial distribution functions are visualized to depict the three-dimensional probability distributions of the system to elucidate the microscopic structure of the system combined with the radial distribution functions. It is found that, with increasing the mole fraction of benzene the viscosity of the system and interaction between the anion and cation decreases; whereas the conductivity increases first, then decreases.