화학공학소재연구정보센터
Chemical Physics Letters, Vol.620, 114-122, 2015
Dissipative particle dynamics (DPD) study of hydrocarbon-water interfacial tension (IFT)
DPD mesoscopic molecular simulation method is applied to investigate the IFT of hydrocarbon (linear alkanes, cycloalkane and aromatics)-water systems. The DPD interaction parameters (a(ij)) as a function of temperature (T) dependent solubility parameter (delta) are evaluated, where, delta, preliminary obtained using all-atom molecular dynamics (MD). It is shown that calculated a(ij) based on equality forces among similar beads give more accurate results. The agreements of the results with experimental data confirm the efficiency of the DPD simulation for calculating the IFT of hydrocarbon-water systems with less computational cost in comparison with the conventional MD simulation. (C) 2014 Elsevier B.V. All rights reserved.