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
| Autor: | Jean-Charles de Hemptinne, Thi-Kim-Hoang Trinh, Jean-Philippe Passarello, Rafael Lugo, Véronique Lachet |
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| Přispěvatelé: | 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) |
| Rok vydání: | 2016 |
| Předmět: |
compressibility factor
Physics non-additive parameter 010304 chemical physics Quantum Monte Carlo Monte Carlo method inter-segment distribution function Square–well potential General Physics and Astronomy Markov chain Monte Carlo Statistical mechanics 010402 general chemistry 01 natural sciences 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Hybrid Monte Carlo symbols.namesake 0103 physical sciences symbols Dynamic Monte Carlo method Statistical physics Kinetic Monte Carlo Physical and Theoretical Chemistry Monte Carlo simulation Monte Carlo molecular modeling |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.124902. ⟨10.1063/1.4944068⟩ |
| ISSN: | 1089-7690 0021-9606 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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