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Self-Assembly of Patchy Particles.

Molecular simulations are performed to study the self-assembly of particles with discrete, attractive interaction sites - "patches" - at prescribed locations on the particle surface. Chains, sheets, rings, icosahedra, square pyramids, tetrahedra, and twisted and staircase structures are obtained through suitable design of the surface pattern of patches. Our simulations predict that the spontaneous formation of two-dimensional sheets and icosahedra occurs via a first-order transition while the formation of chains occurs via a continuous disorder-to-order transition as in equilibrium polymerization. Our results show how precise arrangements of patches combined with patch "recognition" or selectivity may be used to control the relative position of particles and the overall structure of particle assemblies. In this context, patchy particles represent a new class of building block for the fabrication of precise structures.