TY - JOUR

T1 - Square-well chain molecules

T2 - A semi-empirical equation of state and Monte Carlo simulation data

AU - Lee, Ming-Jer

AU - McCabe, Clare

AU - Cummings, Peter T.

N1 - Funding Information:
MJL acknowledges financial support from the National Science Council, ROC, through Grant no. 39179F. CMC and PTC were supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy, under grant FG05-94ER14421 to Vanderbilt University. This research used resources of the Scalable Intracampus Research Grid (SInRG) Project at the University of Tennessee supported by the National Science Foundation CISE Research Infrastructure Award EIA-9972889.

PY - 2004/7/30

Y1 - 2004/7/30

N2 - A semi-empirical equation of state was developed for square-well chain fluids on the basis of Monte Carlo (MC) simulation data. The equation was formed by combining terms describing non-bonded square-well segments, hard-sphere chain formation, and a perturbation term describing the square-well contribution to chain formation. The functional dependence on the chain length is the same as that derived in the statistical associating fluid theory (SAFT). Extensive isobaric-isothermal MC simulations were performed for the dimer, 4-mer, 8-mer, and 16-mer square-well fluids at temperatures below or near the critical point. The new equation satisfactorily represents the volumetric properties of square-well chain fluids, up to and including the 100-mer, which was the longest chain length studied. Additionally, the new model accurately reproduces the phase envelopes of the dimer and 4-mer fluids, however, it underestimates the vapor pressures for 8-mer's and above.

AB - A semi-empirical equation of state was developed for square-well chain fluids on the basis of Monte Carlo (MC) simulation data. The equation was formed by combining terms describing non-bonded square-well segments, hard-sphere chain formation, and a perturbation term describing the square-well contribution to chain formation. The functional dependence on the chain length is the same as that derived in the statistical associating fluid theory (SAFT). Extensive isobaric-isothermal MC simulations were performed for the dimer, 4-mer, 8-mer, and 16-mer square-well fluids at temperatures below or near the critical point. The new equation satisfactorily represents the volumetric properties of square-well chain fluids, up to and including the 100-mer, which was the longest chain length studied. Additionally, the new model accurately reproduces the phase envelopes of the dimer and 4-mer fluids, however, it underestimates the vapor pressures for 8-mer's and above.

KW - Equation of state

KW - SAFT-VR

KW - Simulation

KW - Square well

UR - http://www.scopus.com/inward/record.url?scp=3242709793&partnerID=8YFLogxK

U2 - 10.1016/j.fluid.2004.03.008

DO - 10.1016/j.fluid.2004.03.008

M3 - Article

AN - SCOPUS:3242709793

VL - 221

SP - 63

EP - 72

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - 1-2

ER -