使用多元统计数据寻找具有更高二氧化碳溶解度的溶剂。
Searching for Solvents with an Increased Carbon Dioxide Solubility Using Multivariate Statistics.
机构信息
Department of Analytical Chemistry, Faculty of Chemistry, Gdańsk University of Technology (GUT), 11/12 G. Narutowicza St., 80-233 Gdańsk, Poland.
Department of Analytical and Food Chemistry, Faculty of Chemistry, University of Vigo, Campus As Lagoas-Marcosende s/n, 36310 Vigo, Spain.
出版信息
Molecules. 2020 Mar 5;25(5):1156. doi: 10.3390/molecules25051156.
Ionic liquids (ILs) are used in various fields of chemistry. One of them is CO capture, a process that is quite well described. The solubility of CO in ILs can be used as a model to investigate gas absorption processes. The aim is to find the relationships between the solubility of CO and other variables-physicochemical properties and parameters related to greenness. In this study, 12 variables are used to describe a dataset consisting of 26 ILs and 16 molecular solvents. We used a cluster analysis, a principal component analysis, and a K-means hierarchical clustering to find the patterns in the dataset and the discriminators between the clusters of compounds. The results showed that ILs and molecular solvents form two well-separated groups, and the variables were well separated into greenness-related and physicochemical properties. Such patterns suggest that the modeling of greenness properties and of the solubility of CO on physicochemical properties can be difficult.
离子液体（ILs）在化学的各个领域都有应用。其中之一是 CO 捕集，这是一个描述得相当完善的过程。CO 在 ILs 中的溶解度可以用作研究气体吸收过程的模型。目的是找到 CO 的溶解度与其他变量（物理化学性质和与绿色度相关的参数）之间的关系。在这项研究中，使用了 12 个变量来描述由 26 个 ILs 和 16 个分子溶剂组成的数据集。我们使用聚类分析、主成分分析和 K-均值层次聚类来发现数据集中的模式以及化合物聚类之间的判别因素。结果表明，ILs 和分子溶剂形成了两个明显分开的组，变量也很好地分为与绿色度相关的和物理化学性质的。这种模式表明，绿色度性质和 CO 在物理化学性质上的溶解度的建模可能很困难。
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