2011/11/09 by Volodymyr P. Sergiievskyi, Sergiievskyi, Volodymyr P., Andrey I. Frolov +1
Materials Science · Physics and Astronomy · #82B21 #FOS: Physical sciences #Material Dynamics and Properties #Spectroscopy and Quantum Chemical Studies #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics #cond-mat.stat-mech #msc:82B21
paper · pdf · doi:10.48550/arxiv.1111.2257
Preprint. Original (in Russian) was sent to the Russian Journal of Physical Chemistry A
arxiv created 2011/11/09 · openalex publication_date 2011/11/09 · arxiv updated 2011/11/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In the paper we propose an universal bridge functional for the closure of the Ornstein-Zernike (OZ) equation for the case of infinitely diluted solutions of Lennard-Jones shperes of different size in the Lennard-Jones fluid. Bridge functional is paprameterized using the data of the Molecular Dynamics (MD) simulations. We show that for all investigated systems the bridge functional can be efficiently papameterized with the exponential function which depends only on the ratio of sizes of the solute and solvent atoms. To check the parameterization we solve the OZ equation with the closure which includes the parametrized functional and with the closure without the bridge functional (Hyper-netted chain closure). We show that introducing the bridge functional allows to obtain radial distribution functions (RDFs), which are close to the MD results and essentially improve predictions of the location and height of the first peak of the RDF.