Abstract
DPD mesoscopic molecular simulation method is applied to investigate the IFT of hydrocarbon (linear alkanes, cycloalkane and aromatics)–water systems. The DPD interaction parameters (aij) as a function of temperature (T) dependent solubility parameter (δ) are evaluated, where, δ, preliminary obtained using all-atom molecular dynamics (MD). It is shown that calculated aij 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.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call