Department of Physical Chemistry, University of Cologne, Cologne, Germany.
J Phys Chem B. 2010 Jul 15;114(27):8954-60. doi: 10.1021/jp101676m.
In contrast to the common usage of cubic simulation boxes, in this work simulations of the ionic liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim][PF(6)]) were carried out in a dynamic orthorhombic simulation box over a temperature range from 313 to 373 K in a canonical harmonical simulation ensemble (NpT) with a united-atom potential based on quantum chemistry. The solubilities of the gases CO(2), CO, H(2), O(2), C(2)H(4), and H(2)O at infinite dilution were determined by means of the Widom test particle method; the results are compared with experimental data and simulation results obtained with a cubic simulation box. For gas potentials containing partial charges the results are in good agreement with the experimental data.
与常见的立方模拟盒用法相反，在这项工作中，对离子液体 1-丁基-3-甲基-咪唑六氟磷酸盐([bmim][PF(6)])进行了模拟，在从 313 到 373 K 的温度范围内，在经典正则系综（NpT）中使用基于量子化学的统一原子势的动态正交模拟盒中进行了模拟。通过 Widom 测试粒子法测定了无限稀释时 CO(2)、CO、H(2)、O(2)、C(2)H(4)和 H(2)O 气体的溶解度；结果与实验数据和立方模拟盒得到的模拟结果进行了比较。对于包含部分电荷的气体势，结果与实验数据吻合良好。
