SAFT equation of state for fluid mixtures of hard chain copolymers

We present the SAFT (statistical associating fluid theory) equation of state for mixtures consisting of heteronuclear hard chain molecules using Wertheim's first-order perturbation theory extended to monodisperse mixtures. The reference fluid is a hard sphere mixture. Since only pure fluid simulation results are available, comparisons of theoretical results with molecular dynamics simulation data are made for the compressibility factor of pure hard chain copolymer systems, namely, block, alternate and random copolymers. Our comparisons show a very good performance of the equation of state. The comparisons of our theory with other equations of state for heteronuclear hard chain fluids show that the SAFT equation of state is almost equivalent to the generalized Flory dimer theory, and it represents a significant improvement over the generalized Flory, Chiew-Percus-Yevick and the modified form of Chiew-Percus-Yevick theories.

[1]  Kwong‐Yu Chan,et al.  A further test of the Boublik et al. equations for binary hard sphere mixtures , 1996 .

[2]  G. Luft,et al.  Phase equilibria of poly(ethylene-co-vinyl acetate) copolymers in subcritical and supercritical ethylene and ethylene-vinyl acetate mixtures , 1996 .

[3]  C. Hall,et al.  Generalized Flory equations of state for hard heteronuclear chain molecules , 1996 .

[4]  J. Pablo,et al.  Chemical potential and equations of state of hard core chain molecules , 1995 .

[5]  S. Sandler,et al.  An equation of state for the hard-sphere chain fluid: theory and Monte Carlo simulation , 1994 .

[6]  Walter G Chapman,et al.  A new equation of state for hard chain molecules , 1994 .

[7]  J. Prausnitz,et al.  Equation of State for Mixtures of Hard-Sphere Chains Including Copolymers , 1994 .

[8]  George Jackson,et al.  Bonded hard-sphere theory and computer simulations of polyatomic hard-sphere models of alkanes and their derivatives , 1993 .

[9]  C. Hall,et al.  On equations of state for hard chain fluids , 1993 .

[10]  I. Sanchez,et al.  Equations of state for hard-sphere chain fluids , 1993 .

[11]  G. Jackson,et al.  Bonded hard‐sphere (BHS) theory for the equation of state of fused hard‐sphere polyatomic molecules and their mixtures , 1992 .

[12]  G. Jackson,et al.  BHS theory and computer simulations of linear heteronuclear triatomic hard-sphere molecules , 1991 .

[13]  Stanley H. Huang,et al.  Equation of state for small, large, polydisperse, and associating molecules , 1990 .

[14]  George Jackson,et al.  New reference equation of state for associating liquids , 1990 .

[15]  Y. Chiew,et al.  Percus-Yevick integral-equation theory for athermal hard-sphere chains: Part I: Equations of state , 1990 .

[16]  G. Fredrickson,et al.  Block copolymer thermodynamics: theory and experiment. , 1990, Annual review of physical chemistry.

[17]  C. Hall,et al.  A new equation of state for athermal chains , 1989 .

[18]  M. Wertheim,et al.  Thermodynamic perturbation theory of polymerization , 1987 .

[19]  R. Dickman,et al.  Equation of state for chain molecules: Continuous‐space analog of Flory theory , 1986 .

[20]  M. Wertheim,et al.  Fluids with highly directional attractive forces. III. Multiple attraction sites , 1986 .

[21]  M. Wertheim,et al.  Fluids with highly directional attractive forces. IV. Equilibrium polymerization , 1986 .

[22]  M. Wertheim,et al.  Fluids with highly directional attractive forces. II. Thermodynamic perturbation theory and integral equations , 1984 .

[23]  M. Wertheim,et al.  Fluids with highly directional attractive forces. I. Statistical thermodynamics , 1984 .

[24]  J. R. Wolfe Elastomeric Polyether-Ester Block Copolymers: Properties as a Function of the Structure and Concentration of the Ester Group , 1979 .

[25]  K. E. Starling,et al.  Equilibrium Thermodynamic Properties of the Mixture of Hard Spheres , 1971 .

[26]  P. Flory Thermodynamics of High Polymer Solutions , 1941 .