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Predictive Self-Assembly of Polyhedra into Complex Structures
Getting Packed
If one neglects the role of specific interactions, the packing of similar-shaped objects will depend only on the particular shape of the object. Damasceno et al. (p. 453; see the Perspective by de Graaf and Manna) present computer simulations of the behavior of different types of polyhedra with simple and complex shapes that are packed under thermal equilibrium into various structures, from crystals to amorphous materials through liquid crystals. Despite the wide variety of starting shapes, the packing behavior could be quantitatively described using just two criteria; one for the particle shape as a function of its volume and surface area, and one for the number of nearest neighbors.
Abstract
Predicting structure from the attributes of a material’s building blocks remains a challenge and central goal for materials science. Isolating the role of building block shape for self-assembly provides insight into the ordering of molecules and the crystallization of colloids, nanoparticles, proteins, and viruses. We investigated 145 convex polyhedra whose assembly arises solely from their anisotropic shape. Our results demonstrate a remarkably high propensity for thermodynamic self-assembly and structural diversity. We show that from simple measures of particle shape and local order in the fluid, the assembly of a given shape into a liquid crystal, plastic crystal, or crystal can be predicted.
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Supplementary Material
Summary
Materials and Methods
Supplementary Text
Figs. S1 to S3
Table S1
Resources
References and Notes
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Published In
Science
Volume 337 | Issue 6093
27 July 2012
27 July 2012
Copyright
Copyright © 2012, American Association for the Advancement of Science.
Submission history
Received: 21 February 2012
Accepted: 11 June 2012
Published in print: 27 July 2012
Acknowledgments
This material is based in part upon work supported by the Assistant Secretary of Defense for Research and Engineering, U.S. Department of Defense [DOD/ASD(R&E)] (N00244-09-1-0062). Any opinions, findings, and conclusions or recommendations expressed in this publication are those of the authors and do not necessarily reflect the views of the DOD/ASD(R&E). S.C.G. acknowledges support by the U.S. Army Research Office under Grant Award no. W911NF-10-1-0518. M.E. acknowledges support from the Deutsche Forschungsgemeinschaft (EN 905-1/1). P.F.D. was supported in part by the the U.S. Air Force Office of Scientific Research under Multidisciplinary University Research Initiative no. FA9550-06-1-0337, subaward no. 444286-P061716. We thank R. G. Petschek and J. M. Millunchick for comments on the original manuscript.
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