A new perturbed-chain equation of state for square-well chains in fluid and solid phases

作者：Alavi Farzad; Feyzi Farzaneh^*

来源：Journal of Chemical Physics, 2013, 139(7): 074104.

DOI：10.1063/1.4818420

Considering the hard-chain system as reference, a perturbed-chain equation of state (EOS) is developed. The second-order thermodynamic perturbation theory EOS is applied to the reference system. Monte Carlo simulation data for average intra-molecular and inter-molecular segment-segment radial distribution function of hard-chain systems with a chain length of 3-10 in the range of packing fraction between 0.1 and 0.72, covering both fluid and solid phases, are reported. A disordered solid phase structure is considered in this work. These customized data are used to develop the perturbation term of square-well (SW) attractions. The performance of perturbed-chain EOS is tested against computer simulation data from the literature for compressibility factor and phase equilibrium in the systems of SW chains. Results within good accuracy are obtained for all the test cases. Global vapor-liquid-solid equilibrium diagrams for SW chain systems predicted by the new EOS are reported.

• 出版日期2013-8-21