TY - JOUR
T1 - Predicting the solubility of xenon in n-hexane and n-perfluorohexane
T2 - A simulation and theoretical study
AU - Bonifácio, Rui P.
AU - Filipe, Eduardo J. M.
AU - McCabe, Clare
AU - Costa Gomes, Margarida F.
AU - Pádua, Agílio A. H.
N1 - Funding Information:
R.P.B. was supported by the FundagBo para a Cidncia e Tecnologia, Portugal, BD-19998/98 and by a bilateral collaboration project of the Ambassade de France au Portugal/ICCTI (n"327 B4). C.M.C. would like to thank E.J.M.F. for hospitality during a visit to the Instituto Superior Ticnico, Lisbon, in May 2001, where some of this work was performed. C.M.C. was supported by the Division of Chemical Sciences, Office of Basic Energy Sciences, US Department of Energy, under Grant FG05-94ER14421.
PY - 2002
Y1 - 2002
N2 - The solubility of xenon in n-hexane and n-perfluorohexane has been studied using both molecular simulation and a version of the SAFT approach (SAFT-VR). The calculations were performed close to the saturation line of each solvent, between 200 K and 450 K, which exceeds the smaller temperature range where experimental data are available in the literature. Molecular dynamics simulations, associated with Widom's test particle insertion method, were used to calculate the residual chemical potential of xenon in n-hexane and n-perfluorohexane and the corresponding Henry's law coefficients. The simulation results overestimate the solubility of xenon in both solvents when simple geometric combining rules are used, but are in good agreement if a binary interaction parameter is included. With the SAFTVR approach we are able to reproduce the experimental solubility for xenon in n-hexane, using simple Lorentz-Berthelot rules to describe the unlike interaction. In the case of n-perfluorohexane as a solvent, a binary interaction parameter was introduced, taken from previous work on (Xe + C2F6) mixtures. Overall, good agreement is obtained between the simulation, theoretical and experimental data.
AB - The solubility of xenon in n-hexane and n-perfluorohexane has been studied using both molecular simulation and a version of the SAFT approach (SAFT-VR). The calculations were performed close to the saturation line of each solvent, between 200 K and 450 K, which exceeds the smaller temperature range where experimental data are available in the literature. Molecular dynamics simulations, associated with Widom's test particle insertion method, were used to calculate the residual chemical potential of xenon in n-hexane and n-perfluorohexane and the corresponding Henry's law coefficients. The simulation results overestimate the solubility of xenon in both solvents when simple geometric combining rules are used, but are in good agreement if a binary interaction parameter is included. With the SAFTVR approach we are able to reproduce the experimental solubility for xenon in n-hexane, using simple Lorentz-Berthelot rules to describe the unlike interaction. In the case of n-perfluorohexane as a solvent, a binary interaction parameter was introduced, taken from previous work on (Xe + C2F6) mixtures. Overall, good agreement is obtained between the simulation, theoretical and experimental data.
UR - http://www.scopus.com/inward/record.url?scp=0037055929&partnerID=8YFLogxK
U2 - 10.1080/00268970210133170
DO - 10.1080/00268970210133170
M3 - Article
AN - SCOPUS:0037055929
SN - 0026-8976
VL - 100
SP - 2547
EP - 2553
JO - Molecular Physics
JF - Molecular Physics
IS - 15
ER -