论文信息 - Extensions and applications of the SAFT equation of state to solvents, monomers, and polymers

Extensions and applications of the SAFT equation of state to solvents, monomers, and polymers

Abstract Several recent advances have led to accurate equations of state for linear and branched chain polyatomic fluids. One of these equations of state, the Statistical Associating Fluid Theory, SAFT, proposed by Chapman et al. [W.G. Chapman, G. Jackson, K.E. Gubbins, Mol. Phys. 65 (1988) 1057–1079; W.G. Chapman, K.E. Gubbins, G. Jackson, M. Radosz, I&EC Research 29 (1990) 1709–1721], enables engineers to predict the effects of chain length, intermolecular association, and compressibility on phase behavior for mixtures containing solvents, monomers, and polymers. The utility of SAFT is a result of its basis in statistical mechanics in the form of Wertheim's thermodynamic perturbation theory. This basis in theory also allows us to systematically improve or extend the equation of state. In this paper, we briefly discuss the physical basis for the SAFT approach. Examples of applications of the equation of state are presented for mixtures of solvents, monomers, and polymers. Opportunities to improve the equation of state and to extend its range of applicability also are discussed.

Walter G. Chapman | Alejandro J. García-Cuéllar | Walter G Chapman | A. García-Cuéllar | Prasanna K. Jog

[1] S. Sandler,et al. Using Molecular Orbital Calculations To Describe the Phase Behavior of Hydrogen-Bonding Fluids† , 1997 .

[2] G. Schneider,et al. (Liquid + liquid) phase equilibria in (methanol + butane) and (methanol + pentane) at pressures from 0.1 to 140 MPa , 1988 .

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

[4] S. Campbell,et al. Total pressure measurements for n-pentane-methanol-2-butanol at 303.15 K , 1991 .

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

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

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

[8] Walter G Chapman. Prediction of the thermodynamic properties of associating Lennard‐Jones fluids: Theory and simulation , 1990 .

[9] Jackson,et al. Thermodynamic perturbation theory for association into chains and rings. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[10] Walter G Chapman,et al. Competition between intermolecular and intramolecular association in flexible hard chain molecules , 1995 .