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

Journal Article · Mon Apr 28 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4871307· OSTI ID:22253083

Haghmoradi, Amin; Chapman, Walter G. ^[1]

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1. Department of Chemical and Biomolecular Engineering, Rice University, 6100 S. Main, Houston, Texas 77005 (United States)

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.

• OSTI ID: 22253083
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
BOND ANGLE
COMPUTERIZED SIMULATION
EQUATIONS OF STATE
FLUIDS
MONTE CARLO METHOD
PERTURBATION THEORY