TY - JOUR
T1 - Gibbs ensemble computer simulation and SAFT-VR theory of non-conformal square-well monomer-dimer mixtures
AU - McCabe, Clare
AU - Gil-Villegas, Alejandro
AU - Jackson, George
N1 - Funding Information:
CMcC thanks Sheffield University for a UGC scholarship, AGV thanks the EPSRC and the ICI Strategic Research Fund for funding Research Fellowships. We also acknowledge support from the European Commission (CI1 ∗ -CT94-0132), the Royal Society, and the Computational and ROPA Initiatives of the EPSRC for funding.
PY - 1999/4/2
Y1 - 1999/4/2
N2 - The phase equilibria of non-conformal square-well monomer-dimer systems are examined using Gibbs ensemble Monte Carlo simulation and compared with results from the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR). For the first system of interest the square-well segments are of equal diameter and well-depth, the monomer has an attractive range of λ11=1.25 and the dimer of λ22=1.5. Two constant-pressure slices of the phase diagram are determined from Gibbs ensemble simulation of the mixture for a range of temperatures. The second system is a united-atom model of the real system methane+n-butane which has been extensively studied with SAFT-VR theory; parameters from the theoretical work are used in the simulation. Constant-pressure and -temperature slices are studied and comparisons made between theoretical predictions and simulation data. We extrapolate the mixture simulation data to estimate the pure component phase equilibria.
AB - The phase equilibria of non-conformal square-well monomer-dimer systems are examined using Gibbs ensemble Monte Carlo simulation and compared with results from the statistical associating fluid theory for potentials of variable attractive range (SAFT-VR). For the first system of interest the square-well segments are of equal diameter and well-depth, the monomer has an attractive range of λ11=1.25 and the dimer of λ22=1.5. Two constant-pressure slices of the phase diagram are determined from Gibbs ensemble simulation of the mixture for a range of temperatures. The second system is a united-atom model of the real system methane+n-butane which has been extensively studied with SAFT-VR theory; parameters from the theoretical work are used in the simulation. Constant-pressure and -temperature slices are studied and comparisons made between theoretical predictions and simulation data. We extrapolate the mixture simulation data to estimate the pure component phase equilibria.
UR - http://www.scopus.com/inward/record.url?scp=0003133993&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(99)00104-9
DO - 10.1016/S0009-2614(99)00104-9
M3 - Article
AN - SCOPUS:0003133993
SN - 0009-2614
VL - 303
SP - 27
EP - 36
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -