Download Predictions of binary mixtures of noble gases and n

TITLE:
Predictions of binary mixtures of noble gases and n-alkanes using a two-body
n-6 potential
AUTHORS:
Jason R. Mick (a*), Mohammad S. Barhaghi (a), Brock Jackman (b), Kamel
Rushaidat (b), Loren Schwiebert (b), Jeffrey J. Potoff (a)
* Presenting author
a Department of Chemical Engineering and Materials Science, College of
Engineering, Wayne State University, Detroit, MI 48201, USA
b Department of Computer Science, College of Engineering, Wayne State
University
DESCRIPTION:
Transferrable force fields, based on the n-6 Lennard Jones potential, are
presented for noble gases. By using tuning the repulsive exponent the
presented two body potential can predict vapor pressures and saturated liquid
densities with a high degree of accuracy [1-2] without the use of blending
parameters. The GPU Optimized Monte Carlo (GOMC) code [3] is used to perform
simulations in the constant volume and constant pressure Gibbs ensembles.
For all noble gases studied, the saturated liquid densities were within 1-2%
of experiment and vapor pressures were within 1-7% of experiment.
Calculations were performed on binary mixtures of noble gases and on binary
mixtures of noble gas + n-alkane, based on a previously derived united atom
n-6 forcefield for n-alkanes. The results show excellent agreement with
experiment across a broad range of mixtures, while showing slight deviations
from experiment for certain kinds of mixtures.
CITATIONS:
[1] Potoff, J.J. and D.A. Bernard-Brunel, Mie Potentials for Phase Equilibria
Calculations: Application to Alkanes and Perfluoroalkanes. The Journal of
Physical Chemistry B, 2009. 113(44): p. 14725-14731.
[2] Potoff, J.J. and G. Kamath, Mie Potentials for Phase Equilibria:
Application to Alkenes. Journal of Chemical & Engineering Data, 2014.
[3] Mick, J., et al., GPU-accelerated Gibbs ensemble Monte Carlo simulations
of Lennard-Jonesium. Computer Physics Communications, 2013. 184(12): p. 26622669.