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The role of higher-order terms in perturbation approaches to the monomer and bonding contributions in a SAFT-type equation of state for square-well chain fluids

Abstract: A perturbation theory for square-well chain fluids is developed within the scheme of the (generalised) Wertheim thermodynamic perturbation theory. The theory is based on the Pavlyukhin parametrisations [Y. T. Pavlyukhin, J. Struct. Chem. 53, 476 (2012)] of their simulation data for the first four perturbation terms in the high temperature expansion of the Helmholtz free energy of square-well monomer fluids combined with a second-order perturbation theory for the contact value of the radial distribution function of the square-well monomer fluid that enters into bonding contribution. To obtain the latter perturbation terms, we have performed computer simulations in the hard-sphere reference system. The importance of the perturbation terms beyond the second-order one for the monomer fluid and of the approximations of different orders in the bonding contribution for the chain fluids in the predicted equation of state, excess energy and liquid?vapour coexistence densities is analysed.

 Fuente: Molecular Physics, Vol, 116, nº 13, Pp. 1706-1721 (2018)

Editorial: Taylor and Francis Ltd.

 Fecha de publicación: 13/03/2018

Nº de páginas: 16

Tipo de publicación: Artículo de Revista

 DOI: 10.1080/00268976.2018.1444802

ISSN: 0026-8976,1362-3028

Url de la publicación: