title: Optimized Mie potentials for phase equilibria: Application to noble gases and their mixtures with n-alkanes.
abstract: Transferrable force fields, based on n-6 Mie potentials, are presented for noble gases. By tuning the repulsive exponent, ni, it is possible to simultaneously reproduce experimental saturated liquid densities and vapor pressures with high accuracy, from the normal boiling point to the critical point. Vapor-liquid coexistence curves for pure fluids are calculated using histogram reweighting Monte Carlo simulations in the grand canonical ensemble. For all noble gases, saturated liquid densities and vapor pressures are reproduced to within 1% and 4% of experiment, respectively. Radial distribution functions, extracted from NVT and NPT Monte Carlo simulations, are in similarly excellent agreement with experimental data. The transferability of the optimized force fields is assessed through calculations of binary mixture vapor-liquid equilibria. These mixtures include argon + krypton, krypton + xenon, methane + krypton, methane + xenon, krypton + ethane, and xenon + ethane. For all mixtures, excellent agreement with experiment is achieved without the introduction of any binary interaction parameters or multi-body interactions.
authors.affiliation: Department of Chemical Engineering and Materials Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Jason R
authors.initials: JR
authors.lastname: Mick
authors.affiliation: Department of Chemical Engineering and Materials Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Soroush Barhaghi
authors.affiliation: Department of Computer Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Brock
authors.initials: B
authors.lastname: Jackman
authors.affiliation: Department of Computer Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Kamel
authors.initials: K
authors.lastname: Rushaidat
authors.affiliation: Department of Computer Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Loren
authors.initials: L
authors.lastname: Schwiebert
authors.affiliation: Department of Chemical Engineering and Materials Science, College of Engineering, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Jeffrey J
authors.initials: JJ
authors.lastname: Potoff