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- Self-assembly of model patchy particles

 

Recent advances in colloidal science have allowed to produce colloidal particles with exquisite control over their shape and interactions. This has opened the possibility of building of new materials with specific structures and properties by rationally tuning the shape and/or interactions between the particles. The success of this approach relies on our ability to predict what ordered structure will result for each particle geometry and at each experimental conditions.  Experimentally exploring all the parameter space can be an extremely expensive and arduous task. In this respect molecular simulation and theoretical methods can provide a much faster and covenient route to learn the assembly rules. Using this methods we study the effect of the particles' geometry on the equilibrium phase diagram and on the kinetics of crystallization.

 

 

Most relevant publications:

-Phase Diagram of Inverse Patchy Colloids assembling into an equilibrium laminar phase, Eva G. Noya, Ismene Kolovos, Günther Doppelbauer, Gerhard Kahl and Emanuela Bianchi, Soft Matter 10, 8464 (2014).

-Self-assembly scenarios of patchy particles, G. Doppelbauer, E. G. Noya, E. Bianchi, and G. Kahl, Soft Matter 8, 7768 (2012).
-The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry, E. G Noya, C. Vega, J.P.K. Doye and A. A. Louis, Journal of Chemical Physics 132, 234511 (2010) .

 

 

- Methods for calculation of free energies

 

- Adsorption in zeolites