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从簇权重计算二元甲醇醇混合物的活度系数。

Activity coefficients of binary methanol alcohol mixtures from cluster weighting.

机构信息

Mulliken Center for Theoretical Chemistry Rheinische Friedrich-Wilhelms-Universität Bonn Beringstr. 4+6 D-53115 Bonn Germany.

出版信息

ChemistryOpen. 2020 Jul 23;9(7):774-785. doi: 10.1002/open.202000171. eCollection 2020 Jul.

DOI:10.1002/open.202000171
PMID:32714740
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7377217/
Abstract

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.

摘要

通过聚类分析研究了不同小分子醇的氢键网络。研究了甲醇/醇混合物，其分子链长和支化程度逐渐增加。这些变化在包括溶剂和金属萃取在内的不同领域可能起着重要作用。扩展的紧束缚方法 GFN2-xTB 允许通过遗传算法构建的数千个簇进行评估和几何优化。评估和讨论了纯净体系的相互作用能和几何形状。使用我们的内部代码 peacemaker 2.8，通过二元量子簇平衡（bQCE）方法计算汽化焓和活度系数等热力学性质。对纯净和混合簇的氢键距离和角度的联合分布函数进行评估，并根据 bQCE 计算得出的平衡种群进行加权。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/5931c64c064e/OPEN-9-774-g009.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/8faff6e6e6bf/OPEN-9-774-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/b5db036beb78/OPEN-9-774-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/80593b2dca67/OPEN-9-774-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/d0134082b6a2/OPEN-9-774-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/36ef/7377217/5931c64c064e/OPEN-9-774-g009.jpg

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