The consideration of directional hydrogen bonding in the COSMO-SAC model based on the minima in the molecular electrostatic potential has been shown to significantly improve the description of solvation properties of a wide variety of associating fluids containing nonionic species. In this work, we report the use of this method for the prediction of thermodynamic properties and phase equilibria of ionic liquid solutions, including infinite dilution activity coefficients (IDAC), osmotic coefficients (ϕ), liquid–liquid equilibria (LLE), and vapor–liquid equilibria (VLE). When compared to the previous version of the COSMO-SAC model without the consideration of directional hydrogen bonding, the new method, which has a tendency giving more polar σ-profiles, improves the prediction of osmotic coefficients and VLE by 10% (26% AARD, 1372 data points) and 5% (32% AARD, 1645 data points), respectively. Comparable results are observed from the two methods in LLE [0.2 and 0.1 root mean square (rms) error for ionic liquid-rich and solvent-rich regions, respectively, with 2876 data points] and IDAC (0.71 rms error with 3555 data points) predictions.

中文翻译：

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考虑方向性氢键相互作用的改进的离子液体溶液相行为的预测

已显示在COSMO-SAC模型中基于分子静电势的最小值对方向性氢键的考虑可显着改善对包含非离子物质的多种缔合流体的溶剂化性质的描述。在这项工作中，我们报告了使用该方法预测离子液体的热力学性质和相平衡，包括无限稀释活性系数（IDAC），渗透系数（ϕ），液-液平衡（LLE）和蒸气–液体平衡（VLE）。与不考虑方向性氢键作用的COSMO-SAC模型的先前版本相比，这种新方法具有产生更多极性σ分布的趋势，可将渗透系数和VLE的预测提高10％（AARD为26％） ，1372个数据点）和5％（32％AARD，1645个数据点）。两种方法在LLE中观察到了可比的结果[离子液体富集区和溶剂富集区的均方根误差分别为0.2和0.1，有2876个数据点]和IDAC（3555个数据点有0.71 rms的误差）预测。