(51d) Monte Carlo Molecular Simulations of Water/Oil Interfacial Tension at Elevated Temperatures and Pressures
- Conference: AIChE Annual Meeting
- Year: 2016
- Proceeding: 2016 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Sunday, November 13, 2016 - 3:30pm-4:00pm
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.