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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 effects of benzene concentration of 0.1 ~ 0.6 at 298.2 K and 0.1 MPa on the ionic strength of acidic 1-ethyl-3-methylimidazolium trichloride ([Emim] Cl / AlCl3) ionic liquid were investigated by molecular dynamics The existence form, the interaction, the migration and diffusion as well as the physical and chemical properties of the system. The obtained density is in good agreement with the experimental data. The radial distribution function of the system is obtained. The three-dimensional spatial distribution of the system is obtained by analyzing the spatial distribution function. Combined with the radial distribution function, the microstructure characteristics of the system are revealed. The results showed that with the increase of the mole fraction of benzene, the interaction between anion and cation was weakened, the diffusion coefficient of ions was gradually increased, the viscosity of the system was gradually decreased, and the conductivity first increased and then decreased.