A chemometrics approach to predict the dispersibility of graphene in various liquid phases using theoretical descriptors and solvent empirical parameters
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- 作者：Saeed Yousefinejad ; Bahram Hemmateenejad
- 关键词：Graphene ; Dispersibility ; Nano science ; QSPR ; Solvent empirical parameters
- 刊名：Colloids and Surfaces A: Physicochemical and Engineering Aspects
- 出版年：20 January, 2014
- 年：2014
- 卷：441
- 期：Complete
- 页码：766-775
- 全文大小：1347 K
文摘
This work focuses on the dispersibility of graphene in different solvent phases. A chemometrics study was performed on the dispersibility of graphene in liquid phases. Two multilinear regression models were constructed using theoretical and empirical parameters of the solvents. The model based on solvent empirical parameters resulted in better statistical qualities as well as better description ability. This model which was constructed by empirical parameters covered 85% and 90% of the variance in the train and test sets respectively. Based on the molecular descriptors and empirical parameters appeared in the models, it was suggested that some weak van der Waals interaction would help in the dispersibility of graphene. Among these interactions, dispersive interactions, in comparison with H-bonding and polar interactions, might have a more significant role in increasing the graphene dispersibility.