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Fluid Phase Equilibria, Vol.244, No.1, 99-103, 2006
Athermal lattice chains compared with hard-sphere chains
The Guggenheim-Huggins-Miller approximation of athermal lattice fluids has been a basis for lattice fluid equations of state. For better understanding of GHM solution, it was compared with molecular simulation data of hard-sphere chains. Relations were developed between parameters of lattice and off-lattice chain fluids for the comparison. The Guggenheim-Huggins-Miller approximation was found in good agreements with molecular simulation data of fused-hard-spheres when compared using the developed relations. But the agreements of GHM solution with tangent-hard-sphere chain data were found less satisfactory and deviations increased as segment number increased. Average deviations of GHM solution from mixed tangent-hard-sphere chain data were found similar to those of pure components. Real fluid parameters fitted to a GHM-based lattice fluid equation of state and the first order thermodynamic perturbation theory-based SAFT were found optimized to give similar repulsive contributions. (c) 2006 Elsevier B.V. All rights reserved.
Keywords:equation of state;athermal lattice chain;hard-sphere chain;fused-hard-sphere chain;molecular simulation