화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.200, No.2, 337-348, 2002
Calculating thermodynamic properties from perturbation theory -Part III. The mixtures of square-well chain fluid
A completely analytic perturbation theory has been developed to calculate the Helmholtz energy, compressibility factor, internal energy and constant-volume heat capacity for square-well chain fluid mixtures. This theory is based on the improved Barker-Henderson macroscopic compressibility (mc) approximation proposed by Zhang, the first-order perturbation theory of Wertheim in which Zhang's analytic monomer radial distribution function as the function of temperature and monomer density is used, and a simple mixing rule similar to that of Hino-Prausnitz. The validity of the perturbation theory is evaluated by comparing the calculated compressibility factor, internal energy and constant-volume heat capacity for the freely jointed square-well chain mixtures from the theory to MC simulation data. The results show that the theory predicts results in good agreement with simulation results.