Thermodynamic perturbation theory for associating fluids confined in a 1- dimensional pore

Abstract

In this paper a new theory is developed for the self - assembly of associating molecules confined to a single spatial dimension, but allowed to explore all orientation angles. The interplay of the anisotropy of the pair potential and the low dimensional space, results in orientationally ordered associated clusters. This local order enhances association due to a decrease in orientational entropy. Unlike bulk 3D fluids which are orientationally homogeneous, association in 1D necessitates the self - consistent calculation of the orientational distribution function. To test the new theory, Monte Carlo simulations are performed and the theory is found to be accurate. The theory developed in this paper may be used as a tool to study hydrogen bonding of molecules in 1D zeolites as well as hydrogen bonding of water in carbon nanotubes.

In this second version a number of misprints were corrected from the original version. Specifically, in version 1, the author repeatedly stated allowed bonding orientations where |b| <= cos(thetac), where these instances should read |b| > = cos(thetac). All labelled equations in version 1 were correct and have remained unchanged

References in corpus (8)

• Self-Assembly of Patchy Particles into Polymer Chains: A Parameter-Free Comparison between Wertheim Theory and Monte Carlo Simulation
• Phase diagrams of binary mixtures of patchy colloids with distinct numbers of patches: The network fluid regime
• Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation and double bonding
• 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
• Molecular theory for the phase equilibria and cluster distribution of associating fluids with small bond angles
• 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

Cited by in corpus (4)

• Temperature (de)activated patchy colloidal particles
• Equilibrium adsorption and self-assembly of patchy colloids in microchannels
• Extended Wertheim theory predicts the anomalous chain length distributions of divalent patchy particles under extreme confinement
• Ordering and association of patchy particles in quasi-one-dimensional channel