Calculation of pair and triplet correlation functions for a Lennard-Jones fluid at ρ*≤1.41 and T*≤25
نویسندگان
چکیده
منابع مشابه
THE DENSITY PROFILES OF A LENNARD -JONES FLUID CONFINED TO A SLIT
The structure of fluids confined by planar walls is studied using density functional theory. The density functional used is a generalized form of the hypernetted chain (HNC) functional which contains a term third order in the density. This term is chosen to ensure that the modified density functional gives the correct bulk pressure. The proposed density functional applied to a Lennard-Jones...
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The calculation of free energy from computer simulation is of current interest [1-3]. Two major issues have arisen: the search for an adequate representation of the intermolecular energy (i.e. choice of potential form and its parameters) and the choice of the numerical technique that gives reliable result with the minimum computational effort. It is important to stress that the two issues are e...
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2021
ISSN: 2158-3226
DOI: 10.1063/5.0048450