An integral equation and Monte Carlo study of homo- and hetero- nuclear square-well diatomic fluids |
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| Authors: | VÍT JIRÁSEK STANISLAV LABÍK ANATOL MALIJEVSKÝ MARTIN LÍSAL |
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| Institution: | 1. Department of Physical Chemistry , Institute of Chemical Technology , 166 28, Prague 6, Czech Republic;2. E. Hála Laboratory of Thermodynamics , Institute of Chemical Process Fundamentals, Academy of Science , 165 02, Prague 6-Suchdol, Czech Republic |
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| Abstract: | Square-well homo-nuclear and hetero-nuclear diatomic fluids are studied using the Ornstein-Zernike equation and the recently proposed RHNC-VM closure. Monte Carlo canonical simulations have been performed to complete recent literature simulation data. The integral equation thermodynamic and structural results are compared with these and literature simulation data at three elongations over a large range of densities and temperatures. The RHNC-VM theory agrees excellently with the simulation thermodynamic and structural results. Its accuracy revealed slight errors in simulation data in work by Lisal and Nezbeda 1999, Molec. Phys., 96, 335]. The data have been re-simulated. |
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