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

VL - 303

SP - 27

EP - 36

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-2

ER -