Shah Jindal K, Maginn Edward J
Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA.
J Phys Chem B. 2005 May 26;109(20):10395-405. doi: 10.1021/jp0442089.
The Henry's constants of water, carbon dioxide, ethane, ethene, methane, oxygen, and nitrogen are computed in the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF(6)]) using test particle insertion and expanded ensemble Monte Carlo methods. The partial molar enthalpy and partial molar entropy of solvation are also computed for water, carbon dioxide, and oxygen. The results from the simulations are compared against experimental data from the literature. In addition, the accuracy and precision of the two methods in determining the Henry's constant are examined. Local organization of the ionic liquid around a solute molecule is analyzed, and the interactions responsible for the experimentally observed solubility trends are identified.
采用测试粒子插入法和扩展系综蒙特卡罗方法，计算了水、二氧化碳、乙烷、乙烯、甲烷、氧气和氮气在离子液体1-正丁基-3-甲基咪唑六氟磷酸盐（[bmim][PF₆]）中的亨利常数。还计算了水、二氧化碳和氧气的溶剂化偏摩尔焓和偏摩尔熵。将模拟结果与文献中的实验数据进行了比较。此外，还考察了这两种方法在测定亨利常数时的准确性和精密度。分析了溶质分子周围离子液体的局部结构，并确定了导致实验观察到的溶解度趋势的相互作用。
