Optimized Mie Potentials for Phase Equilibria: Application to Branched Alkanes

• DOI: 10.1021/acs.jced.6b01036
• Publication Date: 2017-05-05T13:30:38Z
• Authors: Jason R. Mick; Mohammad Soroush ...; Brock Jackman; Loren Schwiebert; Jeffrey J. Potoff
• Keywords: 0103 physical sciences; 7. Clean energy; 01 natural sciences

A transferable united-atom (UA) force field based on Mie potentials is presented for branched alkanes. The performance of the optimized Mie potential parameters is assessed for 32 branched isomers of butane, pentane, hexane, heptane, and octane using grand canonical histogram-reweighting Monte Carlo simulations. For each compound, vapor–liquid-coexistence curves, vapor pressures, heats of vaporization, critical properties, and normal boiling points are predicted and compared to experiment. Experimental saturated liquid densities and critical temperatures are reproduced with a median absolute average error of 0.6%, while vapor pressures are reproduced with a median absolute average error of 2.2%. Calculations performed with the TraPPE and NERD force fields produce median absolute average errors for saturated liquid densities and vapor pressures of 1.3–1.8% and 14.3–23.5%, respectively. Binary phase diagrams predicted by the Mie potentials for argon+neopentane, methane+neopentane, and ethane+isobutane are i...