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- Computing the phase diagram of binary mixtures: A patchy particle case studyPublication . Rovigatti, Lorenzo; de las Heras, Daniel; Tavares, Jose; Gama, Margarida; SCIORTINO, FrancescoWe investigate the phase behaviour of 2D mixtures of bi-functional and three-functional patchy particles and 3D mixtures of bi-functional and tetra-functional patchy particles by means of Monte Carlo simulations and Wertheim theory. We start by computing the critical points of the pure systems and then we investigate how the critical parameters change upon lowering the temperature. We extend the successive umbrella sampling method to mixtures to make it possible to extract information about the phase behaviour of the system at a fixed temperature for the whole range of densities and compositions of interest. (C) 2013 AIP Publishing LLC.
- Quantitative description of the self-assembly of patchy particles into chains and ringsPublication . Tavares, Jose; Rovigatti, Lorenzo; SCIORTINO, FrancescoWe 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.
- Self-assembly in chains, rings, and branches: a single component system with two critical pointsPublication . Rovigatti, Lorenzo; Tavares, Jose; SCIORTINO, FrancescoWe study the interplay between phase separation and self-assembly in chains, rings, and branched structures in a model of particles with dissimilar patches. We extend Wertheim's first order perturbation theory to include the effects of ring formation and to theoretically investigate the thermodynamics of the model. We find a peculiar shape for the vapor-liquid coexistence, featuring reentrant behavior in both phases and two critical points, despite the single-component nature of the system. The emergence of the lower critical point is caused by the self-assembly of rings taking place in the vapor, generating a phase with lower energy and lower entropy than the liquid. Monte Carlo simulations of the same model fully support these unconventional theoretical predictions.