title: Thermodynamic perturbation theory for associating fluids with small bond angles: effects of steric hindrance, ring formation, and double bonding.
abstract: We develop a comprehensive approach to model associating fluids with small bond angles using Wertheim's perturbation theory. We show theoretically and through Monte Carlo simulations that as bond angle is varied various modes of association become dominant. The theory is shown to be in excellent agreement with Monte Carlo simulation for the prediction of the internal energy, pressure, and fractions in rings and chains, double bonded over the full range of bond angles.
authors.affiliation: Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005, USA.
authors.forename: Bennett D
authors.initials: BD
authors.lastname: Marshall
authors.forename: Walter G
authors.initials: WG
authors.lastname: Chapman
mesh_terms: D001665:Binding Sites; D003198:Computer Simulation; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular; D015233:Models, Statistical; D044367:Phase Transition; D012212:Rheology / Q000379:methods*; D012996:Solutions / Q000737:chemistry*
chemical_list: D012996:Solutions