| Literature DB >> 28529396 |
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