Optimization Online


Fast Generation of Potentials for Self-Assembly of Particles

Philip du Toit(pdutoit***at***cds.caltech.edu)
Katalin Grubits(katalin***at***cds.caltech.edu)
Jerrold Marsden(marsden***at***cds.caltech.edu)
Sorin Costiner(CostinS***at***utrc.utc.com)

Abstract: We address the inverse problem of designing isotropic pairwise particle interaction potentials that lead to the formation of a desired lattice when a system of particles is cooled. The design problem is motivated by the desire to produce materials with pre-specified structure and properties. We present a heuristic computation-free geometric method, as well as a fast and robust trend optimization method that lead to the formation of high quality honeycomb lattices. The trend optimization method is particularly successful since it is well-suited to efficient optimization of the noisy and expensive objective functions encountered in the self-assembly design problem. We also present anisotropic potentials that robustly lead to the formation of the kagome lattice, a lattice that has not previously been obtained with isotropic potentials.

Keywords: Self-Assembly, Trend optimization

Category 1: Applications -- Science and Engineering (Basic Sciences Applications )


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Entry Submitted: 05/12/2009
Entry Accepted: 05/12/2009
Entry Last Modified: 05/12/2009

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