skip to main content

Title: 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 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.
Authors:
; ;  [1]
  1. Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)
Publication Date:
OSTI Identifier:
22253083
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BOND ANGLE; COMPUTERIZED SIMULATION; EQUATIONS OF STATE; FLUIDS; MONTE CARLO METHOD; PERTURBATION THEORY