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

Authors :
Tomaz Urbic
Source :
Journal of molecular liquids. 238
Publication Year :
2017

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.

Details

ISSN :
01677322
Volume :
238
Database :
OpenAIRE
Journal :
Journal of molecular liquids
Accession number :
edsair.doi.dedup.....797bf3a9ca7571a5fc95974256c0a3f5