• 文献标题:   A chemometrics approach to predict the dispersibility of graphene in various liquid phases using theoretical descriptors and solvent empirical parameters
  • 文献类型:   Article
  • 作  者:   YOUSEFINEJAD S, HEMMATEENEJAD B
  • 作者关键词:   graphene, dispersibility, nano science, qspr, solvent empirical parameter
  • 出版物名称:   COLLOIDS SURFACES APHYSICOCHEMICAL ENGINEERING ASPECTS
  • ISSN:   0927-7757 EI 1873-4359
  • 通讯作者地址:   Shiraz Univ
  • 被引频次:   17
  • DOI:   10.1016/j.colsurfa.2013.03.020
  • 出版年:   2014

▎ 摘  要

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. (C) 2013 Elsevier B.V. All rights reserved.