Dissipative particle dynamics (DPD) study of the interfacial tension for alkane/water systems by using COSMO-RS to calculate interaction parameters

Abstract Interfacial tension (IFT) between water and alkane liquid phases has been studied by dissipative particle dynamics (DPD) simulations. The DPD interaction parameters as a function of temperature are estimated using the COSMO-RS model (Conductor-like Screening Model for Real Solvents) through the Flory-Huggins interaction parameter matching the infinite dilution activity coefficient. The computed interfacial tension agrees well with the experimental values for all temperatures. The proposed method for determining DPD interactions provides the basis to estimate interactions for complex systems such as nonionic and ionic surfactant systems.