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

Abstract

In this paper we develop a thermodynamic perturbation theory for two site associating fluids which exhibit bond cooperativity. 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 and bond cooperativity.

arXiv commentTo appear in The Journal of Chemical Physics

References in corpus (3)

• Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation and double bonding
• Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids
• Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles

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• A general mixture equation of state for double bonding carboxylic acids with >= 2 association sites