title: A non-additive repulsive contribution in an equation of state: The development for homonuclear square well chains equation of state validated against Monte Carlo simulation.
abstract: This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov [Polym. Sci., Ser. A 49(6), 745-756 (2007)] to a square-well chain. Using the thermodynamic perturbation theory, an additional term is proposed that describes the effect of perturbing the chain of square well spheres by a non-additive parameter. In order to validate this development, NPT Monte Carlo simulations of thermodynamic and structural properties of the non-additive square well for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factors originating from the theory and those from molecular simulations.
authors.affiliation: IFP Energies nouvelles, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison, France.
authors.forename: Thi-Kim-Hoang
authors.initials: TK
authors.lastname: Trinh
authors.affiliation: Laboratoire de Science des Procédés et des Matériaux (LSPM), Université Paris 13, CNRS, 99 avenue Jean-Baptiste Clément, 93430 Villetaneuse, France.
authors.forename: Jean-Philippe
authors.initials: JP
authors.lastname: Passarello
authors.affiliation: IFP Energies nouvelles, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison, France.
authors.forename: Jean-Charles
authors.initials: JC
authors.lastname: de Hemptinne
authors.affiliation: IFP Energies nouvelles, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison, France.
authors.forename: Rafael
authors.initials: R
authors.lastname: Lugo
authors.affiliation: IFP Energies nouvelles, 1 et 4 avenue de Bois-Préau, 92852 Rueil-Malmaison, France.
authors.forename: Veronique
authors.initials: V
authors.lastname: Lachet