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IJPAP Vol.42(09) [September 2004] >


Title: Statistical associating fluid theory-dimer of the solid phase of the pearl-necklace model
Authors: Singh, Vivek Kumar
Khanna, K N
Keywords: Fluid theory
Dimer
, Pearl- necklace model
Perturbation theory
Issue Date: Sep-2004
Publisher: CSIR
IPC CodeG 01 K
Abstract:  Statistical associating fluid theory-Dimer (SAFT-D) of chain molecules for liquid phase is extended to model the solid phase of chains. The model of freely jointed chains of tangent hard spheres requires the equation of state of hard sphere monomers in solid phase and contact values of the radial distribution function of the dimer molecules for solid phase. The theoretical results for the equation of state and free energies for the chains up to 8 mers are compared with simulation results. The agreement between theory and simulation is improved over the recent results of Vega and MacDowell (Vega C and MacDowell L G, J Chem Phys, 114(2001) 10411) employing thermodynamics perturbation theory of first order (TPT-1).
Page(s): 688-692
ISSN: 0975-1041 (Online); 0019-5596 (Print)
Source:IJPAP Vol.42(09) [September 2004]

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