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Advisor(s)
Abstract(s)
The well-known and widely used Wertheim thermodynamic perturbation theory (TPT) of associating fluids averages over the orientational dependence of the bonding interactions. For this reason, density functional theories based on the otherwise very successful TPT have been unable to describe the structure of patchy particle fluids at hard walls, when the coupling of positional and orientational degrees of freedom becomes importante at low temperatures [N. Gnanetal., J. Chem. Phys. 137, 084704 (2012)]. As a first attempt at remedying this, we propose to introduce into the theory an additional, nonbonding, anisotropic interparticle potential that enforces end-to-end alignment of two-patch particles. Within the simplest mean-field approximation, this additional potential does not change the thermodynamics of the bulk system and hence preserves its phase diagram but has the qualitatively correct effect on the order parameter and density profiles at a hard wall, as determined from computer simulation.
Description
Keywords
Patchy particles Thermodynamic perturbation theory (TPT) Orientation-dependent bonding
Citation
TEIXEIRA, Paulo I. C.; SCIORTINO, F. – Patchy particles at a hard wall: orientation-dependent bonding. Journal of Chemical Physics. ISSN 0021-9606. Vol. 151, N.º 17 (2019), pp. 174903-1-174903-10
Publisher
AIP Publishing