Structure and thermodynamics of a short-range Lennard-Jones fluid reference

As an attempt to develop a ‘realistic’, and yet theoretically tractable reference fluid for the development of a perturbed molecular-base equation of state for non-associating fluids, a Lennard-Jones-like model with a short-range attractive part has been constructed and studied. Its phase diagram ha...

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Veröffentlicht in:Journal of molecular liquids 2023-09, Vol.386, p.122483, Article 122483
Hauptverfasser: Hordiichuk, Volodymyr, Škvára, Jiří, Trokhymchuk, Andrij, Nezbeda, Ivo
Format: Artikel
Sprache:eng
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Zusammenfassung:As an attempt to develop a ‘realistic’, and yet theoretically tractable reference fluid for the development of a perturbed molecular-base equation of state for non-associating fluids, a Lennard-Jones-like model with a short-range attractive part has been constructed and studied. Its phase diagram has been determined along with its structure and other thermodynamic properties along selected isotherms. The model reproduces the structure of the parent Lennard-Jones fluid and its critical point falls below the triple point of the Lennard-Jones fluid. Since the model is also amenable to a theoretical treatment, it may be considered as a suitable realistic reference model for Lennard-Jones type fluids for a wide range of thermodynamic conditions. •Short-range reference fluid.•Perturbed equation of state.•Structure and thermodynamic.
ISSN:0167-7322
DOI:10.1016/j.molliq.2023.122483