화학공학소재연구정보센터
Chemical Physics Letters, Vol.694, 82-85, 2018
Applicability of effective fragment potential version 2-Molecular dynamics (EFP2-MD) simulations for predicting excess properties of mixed solvents
Effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations were applied to water-methanol binary mixture. Comparing EFP2s defined with (aug-)cc-pVXZ (X = D, T) basis sets, it was found that large sets are necessary to generate sufficiently accurate EFP2 for predicting mixture properties. It was shown that EFP2-MD could predict the excess molar volume. Since the computational cost of EFP2-MD are far less than ab initio MD, the results presented herein demonstrate that EFP2-MD is promising for predicting physicochemical properties of novel mixed solvents. (C) 2018 Elsevier B.V. All rights reserved.