(51d) Monte Carlo Molecular Simulations of Water/Oil Interfacial Tension at Elevated Temperatures and Pressures

Chen, J., University of Minnesota
Siepmann, J. I., University of Minnesota
Harwood, D. B., University of Minnesota
Chen, Q., University of Minnesota
Xue, B., University of Minnesota
Monte Carlo molecular simulations in the NpNAT ensemble are performed to calculate the interfacial tension of water/n-dodecane, water/toluene, and water/(50wt% n-dodecane+50wt% toluene) at 1.83 MPa and temperatures ranging from 383.15 K to 443.15 K. Interfacial tension simulations of water/n-decane and water/benzene are carried out to benchmark force fields. The combination of the TraPPE forceeld and TIP4P/2005 water model overestimates the interfacial tension of water/n-decane and water/benzene at high temperatures. Modications of Lennard-Jones cross-interaction parameters are made to yield good agreement between experimental and simulated interfacial tension of water/n-decane and water/benzene.