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Literature DB >> 27875894

Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study.

Abstract

Structural and thermodynamic properties of a planar heterogeneous soft dumbbell fluid are examined using Monte Carlo simulations and integral equation theory. Lennard-Jones particles of different sizes are the building blocks of the dimers. The site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions and the thermodynamic properties. Obtained results are compared to Monte Carlo simulation data. The critical parameters for selected types of dimers were also estimated and the influence of the Lennard-Jones parameters was studied. We have also tested the correctness of the site-site integral equation theory using different closures.

Year: 2016 PMID： 27875894 PMCID： PMC5116027 DOI： 10.1063/1.4967807

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

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Properties of the two-dimensional heterogeneous Lennard-Jones dimers: An integral equation study.

1. Single-file transport of water molecules through a carbon nanotube.

2. Monte Carlo simulations of highly anisotropic two-dimensional hard dumbbell-shaped molecules: Nonperiodic phase between fluid and dense solid.

3. An improved thermodynamic perturbation theory for Mercedes-Benz water.

4. Theory for the solvation of nonpolar solutes in water.

5. A highly parallelizable integral equation theory for three dimensional solvent distribution function: application to biomolecules.

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1. Two dimensional fluid with one site-site associating point. Monte Carlo, integral equation and thermodynamic perturbation theory study.