481318 Monte Carlo Molecular Simulations of Water/Oil Interfacial Tension at Elevated Temperatures and Pressures

Sunday, November 13, 2016: 3:30 PM
Plaza A (Hilton San Francisco Union Square)
Jingyi Chen1, Bai Xue1, David B. Harwood1, Qile Chen2 and J. Ilja Siepmann1, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN

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 fi elds. The combination of the TraPPE force eld and TIP4P/2005 water model overestimates the interfacial tension of water/n-decane and water/benzene at high temperatures. Modi cations 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.

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