Urukova Ilina, Vorholz Johannes, Maurer Gerd
Lehrstuhl für Technische Thermodynamik, University of Kaiserslautern, D-67653 Kaiserslautern, Germany.
J Phys Chem B. 2005 Jun 23;109(24):12154-9. doi: 10.1021/jp050888j.
This work reports predictions from molecular simulation results for the solubility of the single gases carbon dioxide, carbon monoxide, and hydrogen in the ionic liquid 1-N-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim][PF6]) at temperatures from 293 to 393 K and at pressures up to 9 MPa. The predictions are achieved by Gibbs ensemble Monte Carlo simulations at constant pressure and temperature (NpT-GEMC). The intermolecular forces are approximated by effective pair potentials for the pure gases and by a quantum-chemistry-based pair potential for [bmim][PF6]. The interactions between unlike groups are described using common mixing rules without any adjustable binary interaction parameter. The simulation results for the solubility of hydrogen agree within their statistical uncertainty with experimental data, whereas the results for carbon monoxide and carbon dioxide reveal somewhat larger deviations.
本研究报告了通过分子模拟得出的预测结果，即二氧化碳、一氧化碳和氢气这三种单一气体在离子液体1-正丁基-3-甲基咪唑六氟磷酸盐（[bmim][PF6]）中的溶解度，温度范围为293至393K，压力高达9MPa。这些预测是通过恒压恒温吉布斯系综蒙特卡洛模拟（NpT-GEMC）实现的。分子间作用力通过纯气体的有效对势以及基于量子化学的[bmim][PF6]对势进行近似。不同基团之间的相互作用使用通用混合规则描述，无需任何可调二元相互作用参数。氢气溶解度的模拟结果在统计不确定度范围内与实验数据相符，而一氧化碳和二氧化碳的结果则显示出稍大的偏差。
