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Exploiting classical nucleation theory for reverse self-assembly
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View: Figures


Image of FIG. 1.
FIG. 1.

Illustration of a generic self-assembly diagram for patchy spherical particles expected to aggregate into a honeycomb lattice. E is the interparticle attraction strength and Ω is the angular size of the patches.

Image of FIG. 2.
FIG. 2.

Force vs θ for (a) SC and (b) 2SQ crystals. The insets show snapshots of the target crystals, and sketches of the locations of the patches in our particle model. In (a), the different lines represent data obtained by imposing different nucleus sizes as indicated in the legend.

Image of FIG. 3.
FIG. 3.

Monte Carlo trajectories in the space of interactions for the design of the simple cubic crystal. In (a) the shape of the patches defined by the solid angle θ is allowed to fluctuate while keeping the strength of the interaction ε constant. In (b) ε fluctuates while keeping θ constant and at the optimal value found in (a).

Image of FIG. 4.
FIG. 4.

Phase diagrams for (a) SC and (b) 2SQ crystals. Lines show the border around the phase region in which particle form the desired crystal; the points marked by an “X” are the (θ, βε) combinations found to be optimal by our method.

Image of FIG. 5.
FIG. 5.

F vs θ diagrams. The dependence of the method on the order parameter used. Different curves correspond to different values of the cutoff .

Image of FIG. 6.
FIG. 6.

Illustration of the structure of the Adaptive Pixel Model. on pixels are depicted in red while off pixels are in gray. The magnification in the top image shows the Voronoi tessellation around the pixels (computed as described in the text). The effective geometry of the active sites in this representation is a hexagon.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exploiting classical nucleation theory for reverse self-assembly