(51g) Industrial Fluid Properties Simulation Collective 9th Challenge

This yearâ??s Industrial Fluid Properties Simulation Collective Challenge is dedicated to high temperature and pressure processing of emulsions. The 9th Challenge aims to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at elevated temperatures (T) and pressures (P) for three different oils with water, namely n-dodecane, toluene and a 50:50 wt/wt mixture of n-dodecane and toluene. Within the framework of this challenge, we have proceeded to calculate the IFTs of these mixtures by means of molecular dynamics (MD) simulations, the results of which are presented in this report.