Literature DB >> 28729752

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

Tomaz Urbic1.   

Abstract

In this paper we applied analytical theories for the two dimensional chain-forming fluid. Wertheims thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids were used to study thermodynamical and structural properties of the chain-forming model. The model has polymerizing points at arbitrary position from center of the particles. Calculated analytical results were tested against corresponding results obtained by Monte Carlo computer simulations to check the accuracy of the theories. The theories are accurate for the different positions of patches of the model at all values of the temperature and density studied. The IET's pair correlation functions of the model agree well with computer simulations. Both TPT and IET are in good agreement with the Monte Carlo values of the energy, chemical potential and ratios of free, once and twice bonded particles.

Entities:  

Keywords:  Integral equation theory; association; chain forming fluid; thermodynamic perturbation theory

Year:  2017        PMID: 28729752      PMCID: PMC5512608          DOI: 10.1016/j.molliq.2017.04.095

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


  7 in total

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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

4.  Three-dimensional "Mercedes-Benz" model for water.

Authors:  Cristiano L Dias; Tapio Ala-Nissila; Martin Grant; Mikko Karttunen
Journal:  J Chem Phys       Date:  2009-08-07       Impact factor: 3.488

5.  Theory for the three-dimensional Mercedes-Benz model of water.

Authors:  Alan Bizjak; Tomaz Urbic; Vojko Vlachy; Ken A Dill
Journal:  J Chem Phys       Date:  2009-11-21       Impact factor: 3.488

6.  Hydrophobicity within the three-dimensional Mercedes-Benz model: potential of mean force.

Authors:  Cristiano L Dias; Teemu Hynninen; Tapio Ala-Nissila; Adam S Foster; Mikko Karttunen
Journal:  J Chem Phys       Date:  2011-02-14       Impact factor: 3.488

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

Authors:  Tomaz Urbic
Journal:  J Mol Liq       Date:  2016-09-24       Impact factor: 6.165

  7 in total
  1 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

  1 in total

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