Activity coefficients of binary methanol alcohol mixtures from cluster weighting.,ChemistryOpen

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Activity coefficients of binary methanol alcohol mixtures from cluster weighting.
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-07-23 , DOI: 10.1002/open.202000171
Gwydyon Marchelli ₁ , J Ingenmey ₁ , B Kirchner ₁

Affiliation

The hydrogen bond network of different small alcohols is investigated via cluster analysis. Methanol/alcohol mixtures are studied with increasing chain length and branching of the molecule. Those changes can play an important role in different fields, including solvent and metal extraction. The extended tight binding method GFN2‐xTB allows the evaluation and geometry optimization of thousands of clusters built via a genetic algorithm. Interaction energies and geometries are evaluated and discussed for the neat systems. Thermodynamic properties, such as vaporization enthalpies and activity coefficients, are calculated with the binary quantum cluster equilibrium (bQCE) approach using our in‐house code Peacemaker 2.8. Combined distribution functions of the distances against the angles of the hydrogen bonds are evaluated for neat and mixed clusters and weighted by the equilibrium populations achieved from bQCE calculations.

中文翻译：

来自聚类加权的二元甲醇醇混合物的活度系数。

通过聚类分析研究不同小醇的氢键网络。随着分子链长度和支化的增加，研究了甲醇/醇混合物。这些变化可以在不同领域发挥重要作用，包括溶剂和金属提取。扩展的紧密结合方法 GFN2-xTB 允许对通过遗传算法构建的数千个簇进行评估和几何优化。对整洁系统的相互作用能量和几何形状进行了评估和讨论。热力学性质，例如汽化焓和活度系数，是使用我们的内部代码Peacemaker 2.8 通过二元量子簇平衡 (bQCE) 方法计算的。对整齐簇和混合簇的距离与氢键角度的组合分布函数进行评估，并通过 bQCE 计算获得的平衡群体进行加权。

更新日期：2020-07-23

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