TY - JOUR

T1 - Thermodynamic properties of freely-jointed hard-sphere multi-Yukawa chain fluids

T2 - Theory and simulation

AU - McCabe, Clare

AU - Kalyuzhnyi, Yurij V.

AU - Cummings, Peter T.

N1 - Funding Information:
The contributions of YVK and PTC were supported by UT-Batelle through the Distingusihed Scientist program. The effort of CMC was supported by the National Science Foundation through Grant CTS-9871919.

PY - 2002/3/30

Y1 - 2002/3/30

N2 - The hard-sphere Yukawa chain (HSYC) fluid is a simple model for chain fluids and polymers in which each molecule is composed of freely-jointed tangent spheres. The spheres each have a hard core and an attractive interaction, written as a single Yukawa potential or as a sum of Yukawa potentials. We have calculated the phase equilibria and PVT behaviour of the HSYC fluid both theoretically and by Monte Carlo simulation. The theoretical approach is based on the analytic solution of the polymer mean spherical approximation for the HSYC fluid. By comparing the theory and simulation we are able to evaluate the accuracy of the theory. We find that in general the theory performs very well, thus, it provides an analytic route to an equation of state for a well-defined model of chain fluids.

AB - The hard-sphere Yukawa chain (HSYC) fluid is a simple model for chain fluids and polymers in which each molecule is composed of freely-jointed tangent spheres. The spheres each have a hard core and an attractive interaction, written as a single Yukawa potential or as a sum of Yukawa potentials. We have calculated the phase equilibria and PVT behaviour of the HSYC fluid both theoretically and by Monte Carlo simulation. The theoretical approach is based on the analytic solution of the polymer mean spherical approximation for the HSYC fluid. By comparing the theory and simulation we are able to evaluate the accuracy of the theory. We find that in general the theory performs very well, thus, it provides an analytic route to an equation of state for a well-defined model of chain fluids.

KW - Hard-sphere

KW - Mean spherical approximation

KW - Ornstein-Zernike equation

KW - Simulation

KW - Yukawa chain fluid

UR - http://www.scopus.com/inward/record.url?scp=0037196825&partnerID=8YFLogxK

U2 - 10.1016/S0378-3812(01)00661-6

DO - 10.1016/S0378-3812(01)00661-6

M3 - Article

AN - SCOPUS:0037196825

SN - 0378-3812

VL - 194-197

SP - 185

EP - 196

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

ER -