Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles

Abstract

We develop a new theory for associating fluids with multiple association sites. The theory accounts for small bond angle effects such as steric hindrance, ring formation and double bonding. The theory is validated against monte carlo simulations for the case of a fluid of patchy colloid particles with three patches and is found to be very accurate. Once validated, the theory is applied to study the phase diagram of a fluid composed of three patch colloids. It is found that bond angle has a significant effect on the phase diagram and the very existence of a liquid - vapor transition.

References in corpus (6)

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• Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation and double bonding
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• Solid Angle of Conical Surfaces, Polyhedral Cones, and Intersecting Spherical Caps
• A perturbation density functional theory for the competition between inter and intramolecular association

Cited by in corpus (9)

• Self-assembly in chains, rings and branches: a single component system with two critical points
• Molecular Theory for Self Assembling Mixtures of Patchy Colloids and Colloids with Spherically Symmetric Attractions: The Single Patch Case
• Resummed thermodynamic perturbation theory for bond cooperativity in associating fluids
• 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
• 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
• A molecular equation of state for alcohols which includes steric hindrance in hydrogen bonding