Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation and double bonding

Abstract

We develop the first 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 new theory is shown to be in excellent agreement with monte carlo simulation for the prediction of the internal energy, pressure and fractions in rings, chains, double bonded over the full range of bond angles.

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Cited by in corpus (16)

• The physics of Empty Liquids: from Patchy particles to Water
• Self-assembly in chains, rings and branches: a single component system with two critical points
• 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
• Percolation in binary and ternary mixtures of patchy colloids
• Thermodynamic perturbation theory for self assembling mixtures of multi - patch colloids and colloids with spherically symmetric attractions
• Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids with small bond angles: Effects of steric hindrance and ring formation
• Wertheim perturbation theory: thermodynamics and structure of patchy colloids
• Adsorbed films of three-patch colloids: Continuous and discontinuous transitions between thick and thin films
• Thermodynamic perturbation theory for associating fluids confined in a 1- dimensional pore
• Wertheim's thermodynamic perturbation theory with double-bond association and its application to colloid-linker mixtures
• On the cooperativity of association and reference energy scales in thermodynamic perturbation theory
• A molecular equation of state for alcohols which includes steric hindrance in hydrogen bonding
• Classical density functional theory for associating fluids in orienting external fields
• A general mixture equation of state for double bonding carboxylic acids with >= 2 association sites
• A theory for the effect of patch / non-patch attractions on the self-assembly of patchy colloids