Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: effects of steric hindrance and ring formation

In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity (system energy is non-pairwise additive). We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here, the bond angle is...

Full description

Saved in:
Bibliographic Details
Published inThe Journal of chemical physics Vol. 140; no. 16; p. 164101
Main Authors Marshall, Bennett D, Haghmoradi, Amin, Chapman, Walter G
Format Journal Article
LanguageEnglish
Published United States 28.04.2014
Online AccessGet more information

Cover

More Information
Summary:In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity (system energy is non-pairwise additive). We include both steric hindrance and ring formation such that the equation of state is bond angle dependent. Here, the bond angle is the angle separating the centers of the two association sites. As a test, new Monte Carlo simulations are performed, and the theory is found to accurately predict the internal energy as well as the distribution of associated clusters as a function of bond angle.
ISSN:1089-7690
DOI:10.1063/1.4871307