Literature DB >> 24606372

Properties of the Lennard-Jones dimeric fluid in two dimensions: an integral equation study.

Tomaz Urbic1, Cristiano L Dias2.   

Abstract

The thermodynamic and structural properties of the planar soft-sites dumbbell fluid are examined by Monte Carlo simulations and integral equation theory. The dimers are built of two Lennard-Jones segments. Site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions for a range of elongations and densities and the results are compared with Monte Carlo simulations. The critical parameters for selected types of dimers were also estimated. We analyze the influence of the bond length on critical point as well as tested correctness of site-site integral equation theory with different closures. The integral equations can be used to predict the phase diagram of dimers whose molecular parameters are known.

Mesh：

Year:  2014        PMID： 24606372      PMCID： PMC3977749          DOI： 10.1063/1.4867289

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


  9 in total

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Journal:  Phys Rev Lett       Date:  2004-07-14       Impact factor: 9.161

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6.  Reference interaction site model study of self-aggregating cyanine dyes.

Authors:  Gennady N Chuev; Maxim V Fedorov
Journal:  J Chem Phys       Date:  2009-08-21       Impact factor: 3.488

7.  Core-softened fluids as a model for water and the hydrophobic effect.

Authors:  Matej Huš; Tomaz Urbic
Journal:  J Chem Phys       Date:  2013-09-21       Impact factor: 3.488

8.  An Integral Equation Study of the Hydrophobic Interaction between Graphene Plates.

Authors:  Jesse J Howard; John S Perkyns; Niharendu Choudhury; B Montgomery Pettitt
Journal:  J Chem Theory Comput       Date:  2008       Impact factor: 6.006

9.  Two-dimensional core-softened model with water like properties: Monte Carlo and integral equation study.

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Journal:  J Chem Phys       Date:  2013-10-28       Impact factor: 3.488
  9 in total
  3 in total

1.  Properties of a soft-core model of methanol: an integral equation theory and computer simulation study.

Authors:  Matej Huš; Gianmarco Munaò; Tomaz Urbic
Journal:  J Chem Phys       Date:  2014-10-28       Impact factor: 3.488

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

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Journal:  J Mol Liq       Date:  2017-12-27       Impact factor: 6.165

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

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Journal:  J Chem Phys       Date:  2016-11-21       Impact factor: 3.488
  3 in total

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