Exploiting classical nucleation theory for reverse self-assembly

Details Exploiting classical nucleation theory for reverse self-assembly Exploiting classical nucleation theory for reverse self-assembly

2010-10-18

arxiv.org/abs/1010.3600v2

J. Chem. Phys. 133, 234108 (2010)

Physics

Condensed Matter

Soft Condensed Matter

7 pages, 6 figures. Published in the Journal of Chemical Physics

Scientific paper

10.1063/1.3524307

In this paper we introduce a new method to design interparticle interactions to target arbitrary crystal structures via the process of self-assembly. We show that it is possible to exploit the curvature of the crystal nucleation free-energy barrier to sample and select optimal interparticle interactions for self-assembly into a desired structure. We apply this method to find interactions to target two simple crystal structures: a crystal with simple cubic symmetry and a two-dimensional plane with square symmetry embedded in a three-dimensional space. Finally, we discuss the potential and limits of our method and propose a general model by which a functionally infinite number of different interaction geometries may be constructed and to which our reverse self-assembly method could in principle be applied.

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