Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 114, Issue 27, Pages 8954-8960Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp101676m
Keywords
-
Categories
Ask authors/readers for more resources
In contrast to the common usage of cubic simulation boxes, in this work simulations of the ionic liquid 1-n-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim][PF6]) were carried out in a dynamic orthorhombic simulation box over a temperature range from 313 to 373 K in a canonical harmonical simulation ensemble (NpT) with a united-atom potential based on quantum chemistry. The solubilities of the gases CO2, CO, H-2, O-2, C2H4, and H2O at infinite dilution were determined by means of the Widom test particle method; the results are compared with experimental data and simulation results obtained with a cubic simulation box. For gas potentials containing partial charges the results are in good agreement with the experimental data.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available