Literature DB >> 28529396

Integral equation and thermodynamic perturbation theory for a two-dimensional model of dimerising fluid.

Tomaz Urbic1.   

Abstract

In this paper we applied an analytical theory for the two dimensional dimerising fluid. We applied Wertheims thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids to the dimerising model with arbitrary position of dimerising points from center of the particles. The theory was used to study thermodynamical and structural properties. To check the accuracy of the theories we compared theoretical results with corresponding results obtained by Monte Carlo computer simulations. The theories are accurate for the different positions of patches of the model at all values of the temperature and density studied. IET correctly predicts the pair correlation function of the model. Both TPT and IET are in good agreement with the Monte Carlo values of the energy, pressure, chemical potential, compressibility and ratios of free and bonded particles.

Entities:  

Keywords:  Integral equation theory; association; dimerising fluid; thermodynamic perturbation theory

Year:  2016        PMID: 28529396      PMCID: PMC5435384          DOI: 10.1016/j.molliq.2016.09.061

Source DB:  PubMed          Journal:  J Mol Liq        ISSN: 0167-7322            Impact factor:   6.165


  3 in total

1.  Mercedes-Benz water molecules near hydrophobic wall: integral equation theories vs Monte Carlo simulations.

Authors:  T Urbic; M F Holovko
Journal:  J Chem Phys       Date:  2011-10-07       Impact factor: 3.488

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

Authors:  T Urbic; V Vlachy; Yu V Kalyuzhnyi; K A Dill
Journal:  J Chem Phys       Date:  2007-11-07       Impact factor: 3.488

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

Authors:  T Urbic; V Vlachy; Yu V Kalyuzhnyi; K A Dill
Journal:  J Chem Phys       Date:  2007-11-07       Impact factor: 3.488

  3 in total
  2 in total

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

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

2.  Integral equation and thermodynamic perturbation theory for a two-dimensional model of chain-forming fluid.

Authors:  Tomaz Urbic
Journal:  J Mol Liq       Date:  2017-04-21       Impact factor: 6.165

  2 in total

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