G. Doppelbauer, E. G. Noya, E. Bianchi, G. Kahl
The rapid progress in designing the surface decoration of patchy colloidal
particles offers a new, yet unexperienced freedom to create building entities
for larger, more complex structures in soft matter systems. However, it is
difficult to predict the large variety of ordered equilibrium structures that
these particles are able to undergo under the variation of external parameters,
such as temperature or pressure. Here we show that, by a novel combination of
two theoretical tools, it is indeed possible to predict the self-assembly
scenario of patchy colloidal particles: on one hand, a reliable and efficient
optimization tool based on ideas of evolutionary algorithms helps to identify
the ordered equilibrium structures to be expected at T = 0; on the other hand,
suitable simulation techniques allow to estimate via free energy calculations
the phase diagram at finite temperature. We demonstrate the power of this
approach by identifying a broad variety of emerging self-assembly scenarios for
a simple example of spherical colloids with four patches and we investigate the
stability of the crystal structures on perturbing in a controlled way the
regular tetrahedral arrangement of the patches.
View original:
http://arxiv.org/abs/1201.3259
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