By: Noé Almarza
From: CSIC Madrid
At: Instituto de Investigação Interdisciplinar, Anfiteatro
Systems with particles that interact through highly directional forces pose a challenge for molecular simulation. In many cases these particles self-assemble forming small aggregates (clusters, micelles, chains, rods) with bonding energies (∼10 − 100 kBT) stronger than those typical of van der Waals interactions, but still weak enough to allow formation and rupture of bonds.
On increasing the density of the system, these aggregates can condense and exhibit different phase equilibria (liquid-vapor, isotropic-nematic, etc.). The presence of different scales in energy and length, and the polydispersity in size and shape of the aggregates introduces many difficulties in the analysis of these systems using standard simulation procedures.
Given this situation, it is often mandatory the use of simple models and advanced simulation techniques. In this presentation I will show our work on this line, focusing on the simulation of the phase equilibria of models for patchy colloids.