Structure Factor of a Hard-core Fluid with Short-range Yukawa Attraction: Analytical FMSA Theory against Monte Carlo Simulations.

0472463 - ÚCHP 2017 RIV GB eng J - Článek v odborném periodiku
Melnyk, R. - Nezbeda, Ivo - Trokhymchuk, A.
Structure Factor of a Hard-core Fluid with Short-range Yukawa Attraction: Analytical FMSA Theory against Monte Carlo Simulations.
Molecular Physics. Roč. 114, 16-17 (2016), s. 2523-2529. ISSN 0026-8976. E-ISSN 1362-3028
Institucionální podpora: RVO:67985858
Klíčová slova: hard-core fluid * reference system * short-range Yukawa attraction
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.870, rok: 2016

Analytical solution of the first-order Ornstein-Zernike equation known as the first-order mean spherical approximation (FMSA) theory due to Tang and Lu [J. Chem. Phys. 99, 9828 (1993)] is used to write down a closed equation for the static structure factor of the hard-sphere fluid with a short-range Yukawa attraction. Calculations are performed for a Yukawa decay exponent that corresponds to a range of attraction that does not exceed the first coordination shell of Lennard-Jones-like simple fluids. By comparison with Monte Carlo simulation data it is shown that the analytical FMSA equation for the static structure factor is of the same or even of superior accuracy as that within the semi-numerical mean spherical approximation theory.
Trvalý link: http://hdl.handle.net/11104/0269765