Francesco Cappelluti, Lorenzo Gontrani, Alessandro Mariani, Simone Galliano, Marilena Carbone, Matteo Bonomo
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引用次数: 0
摘要
近年来,深共晶溶剂(DESs)因其在不同领域的广泛应用而受到越来越多的关注,但其计算机辅助发现工作仍然滞后,这避免了耗时的试错研究。本文利用经典分子动力学模拟了一组由氯化胆碱作为氢键受体和九种官能化苯酚作为氢键供体组成的九种 DES,研究了 DES 的可能形成过程。利用沃罗诺网格分析工具,可以直观、简单地表示溶液中不同成分之间的混合程度,因此可以定义一个指标,量化各成分产生均匀溶液的倾向。计算结果与实验结果相吻合,从而证实了沃罗诺网格分析法可以作为一种轻便而强大的方法,用于在新 DES 设计的光学系统中对混合物进行高通量筛选。
Voronoi Tessellation as a Tool for Predicting the Formation of Deep Eutectic Solvents.
Deep eutectic solvents (DESs) have attracted increasing attention in recent years due to their broad applicability in different fields, but their computer-aided discovery, which avoids a time-consuming trial-and-error investigation, is still lagging. In this paper, a set of nine DESs, composed of choline chloride as a hydrogen-bond acceptor and nine functionalized phenols as hydrogen bond donors, is simulated by using classical molecular dynamics to investigate the possible formation of a DES. The tool of the Voronoi tessellation analysis is employed for producing an intuitive and straightforward representation of the degree of mixing between the different components of the solutions, therefore permitting the definition of a metric quantifying the propensity of the components to produce a uniform solution. The computational findings agree with the experimental results, thus confirming that the Voronoi tessellation analysis can act as a lightweight yet powerful approach for the high-throughput screening of mixtures in the optics of the new DES design.
期刊介绍:
The Journal of Chemical Information and Modeling publishes papers reporting new methodology and/or important applications in the fields of chemical informatics and molecular modeling. Specific topics include the representation and computer-based searching of chemical databases, molecular modeling, computer-aided molecular design of new materials, catalysts, or ligands, development of new computational methods or efficient algorithms for chemical software, and biopharmaceutical chemistry including analyses of biological activity and other issues related to drug discovery.
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