Development of the semi-empirical equation of state for square-well chain fluid based on the Statistical Associating Fluid Theory (SAFT) |
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Authors: | Min Sun Yeom Jaeeon Chang Hwayong Kim |
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Affiliation: | (1) School of Chemical Engineering, Seoul National University, Shinlim-dong, Kwanak-ku, 151-742 Seoul, Korea |
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Abstract: | A semi-empirical equation of state for the freely jointed square-well chain fluid is developed. This equation of state is
based on Wertheim’s thermodynamic perturbation theory (TPT) and the statistical associating fluid theory (SAFT). The compressibility
factor and radial distribution function of square-well monomer are obtained from Monte Carlo simulations. These results are
correlated using density expansion. In developing the equation of state the exact analytical expressions are adopted for the
second and third virial coefficients for the compressibility factor and the first two terms of the radial distribution function,
while the higher order coefficients are determined from regression using the simulation data. In the limit of infinite temperature,
the present equation of state and the expression for the radial distribution function are represented by the Carnahan-Starling
equation of state. This semi-empirical equation of state gives at least comparable accuracy with other empirical equation
of state for the square-well monomer fluid. With the new SAFT equation of state from the accurate expressions for the monomer
reference and covalent terms, we compare the prediction of the equation of state to the simulation results for the compressibility
factor and radial distribution function of the square-well monomer and chain fluids. The predicted compressibility factors
for square well chains are found to be in a good agreement with simulation data. The high accuracy of the present equation
of state is ascribed to the fact that rigorous simulation results for the reference fluid are used, especially at low temperatures
and low densities.
This paper was presented at the 8th APCChE (Asia Pacific Confederation of Chemical Engineering) Congress held at Seoul between
August 16 and 19, 1999. |
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Keywords: | Association Equation of State Monte Carlo SAFT Square-well |
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