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[guanidinium]+[Tf2N]-是一类可应用于锂离子电池电解液的新型胍盐离子液体.针对该类九种胍盐离子液体,基于全原子分子力场,采用非平衡分子动力学(周期性微扰方法)对其剪切粘度进行了计算和预测.讨论了模拟尺寸、稳态速度场以及力场参数对模拟结果的影响.计算结果很好的体现出剪切粘度系数随着温度以及分子尺寸大小的变化趋势.利用周期性微扰线性外推的方法计算得到的粘度系数与实验值吻合良好,在353K下的最大偏差在12%以内.
[guanidinium] + [Tf2N] - is a new type of guanidinium ionic liquid that can be applied to lithium ion battery electrolyte.Aiming at these nine kinds of guanidine salt ionic liquids, based on the all atomic molecular force field, using non-equilibrium molecular dynamics Periodic perturbation method) were used to calculate and predict the shear viscosity.The influences of simulation size, steady-state velocity field and force field parameters on the simulation results were discussed.The calculated results well reflect the relationship between the shear viscosity coefficient and the temperature As well as the trend of molecular size variation.The viscosity coefficient calculated by linear perturbation linear extrapolation method is in good agreement with the experimental data and the maximum deviation at 353K is within 12%.