Quantitative description of the self-assembly of patchy particles into chains and rings

Tavares, Jose; Rovigatti, Lorenzo; SCIORTINO, Francesco

http://hdl.handle.net/10400.21/5158

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Authors

Tavares, Jose

Rovigatti, Lorenzo

SCIORTINO, Francesco

Abstract(s)

We numerically study a simple fluid composed of particles having a hard-core repulsion complemented by two patchy attractive sites on the particle poles. An appropriate choice of the patch angular width allows for the formation of ring structures which, at low temperatures and low densities, compete with the growth of linear aggregates. The simplicity of the model makes it possible to compare simulation results and theoretical predictions based on the Wertheim perturbation theory, specialized to the case in which ring formation is allowed. Such a comparison offers a unique framework for establishing the quality of the analytic predictions. We find that the Wertheim theory describes remarkably well the simulation results.

Keywords

Thermodynamic Perturbation-Theory Directional Attractive Forces Dynamical Monte-Carlo Equilibrium Polymers Fluids Association Simulation Model

URI

http://hdl.handle.net/10400.21/5158

Citation

TAVARES, J. M.; ROVIGATTI, L.; SCIORTINO, F. – Quantitative description of the self-assembly of patchy particles into chains and rings. Journal of Chemical Physics. ISSN: 0021-9606. Vol. 137, nr. 4 (2012)