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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

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  • Additional Information
    • Contributors:
      Laboratoire des Sciences des Procédés et des Matériaux (LSPM); Université Paris 13 (UP13)-Institut Galilée-Université Sorbonne Paris Cité (USPC)-Centre National de la Recherche Scientifique (CNRS); IFP Energies nouvelles (IFPEN)
    • Publication Information:
      CCSD
      American Institute of Physics
    • Publication Date:
      2016
    • Collection:
      IFP Énergies nouvelles: HAL-IFPEN
    • Abstract:
      International audience ; This work consists of the adaptation of a non-additive hard sphere theory inspired by Malakhov and Volkov, Polym. Sci. Ser. A. 2007;49(6):745-756 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 (NASW) for a pure chain and a binary mixture of chains are performed. Good agreements are observed between the compressibility factor originating from the theory and those from molecular simulations.
    • Accession Number:
      10.1063/1.4944068
    • Online Access:
      https://hal.science/hal-01339980
      https://hal.science/hal-01339980v1/document
      https://hal.science/hal-01339980v1/file/manuscript%20-final.pdf
      https://doi.org/10.1063/1.4944068
    • Rights:
      info:eu-repo/semantics/OpenAccess
    • Accession Number:
      edsbas.C55ABED0