Designed Interaction Potentials via Inverse Methods for Self-Assembly

We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and greater control over colloidal interaction potentials, we propose and discuss two computational algorithms that search for optimal potentials for self-assembly of a given target configuration. The first optimizes the potential near the ground state and the second near the melting point. We begin by applying these techniques to assembling open structures in two dimensions (square and honeycomb lattices) using only circularly symmetric pair interaction potentials ; we demonstrate that the algorithms do indeed cause self-assembly of the target lattice. Our approach is distinguished from previous work in that we consider (i) lattice sums, (ii) mechanical stability (phonon spectra), and (iii) annealed Monte Carlo simulations. We also devise circularly symmetric potentials that yield chain-like structures as well as systems of clusters.Comment: 28 pages, 23 figure

Effective Dielectric Tensor for Electromagnetic Wave Propagation in Random Media

We derive exact strong-contrast expansions for the effective dielectric tensor \epeff of electromagnetic waves propagating in a two-phase composite random medium with isotropic components explicitly in terms of certain integrals over the $n$-point correlation functions of the medium. Our focus is the long-wavelength regime, i.e., when the wavelength is much larger than the scale of inhomogeneities in the medium. Lower-order truncations of these expansions lead to approximations for the effective dielectric constant that depend upon whether the medium is below or above the percolation threshold. In particular, we apply two- and three-point approximations for \epeff to a variety of different three-dimensional model microstructures, including dispersions of hard spheres, hard oriented spheroids and fully penetrable spheres as well as Debye random media, the random checkerboard, and power-law-correlated materials. We demonstrate the importance of employing $n$-point correlation functions of order higher than two for high dielectric-phase-contrast ratio. We show that disorder in the microstructure results in an imaginary component of the effective dielectric tensor that is directly related to the {\it coarseness} of the composite, i.e., local volume-fraction fluctuations for infinitely large windows. The source of this imaginary component is the attenuation of the coherent homogenized wave due to scattering. We also remark on whether there is such attenuation in the case of a two-phase medium with a quasiperiodic structure.Comment: 40 pages, 13 figure

Vitrification of a monatomic 2D simple liquid

A monatomic simple liquid in two dimensions, where atoms interact isotropically through the Lennard-Jones-Gauss potential [M. Engel and H.-R. Trebin, Phys. Rev. Lett. 98, 225505 (2007)], is vitrified by the use of a rapid cooling technique in a molecular dynamics simulation. Transformation to a crystalline state is investigated at various temperatures and the time-temperature-transformation (TTT) curve is determined. It is found that the transformation time to a crystalline state is the shortest at a temerature 14% below the melting temperature Tm and that at temperatures below Tv = 0.6 Tm the transformation time is much longer than the available CPU time. This indicates that a long-lived glassy state is realized for T < Tv.Comment: 5pages,5figures,accepted for publication in CEJ

Self-assembly of the simple cubic lattice with an isotropic potential

Conventional wisdom presumes that low-coordinated crystal ground states require directional interactions. Using our recently introduced optimization procedure to achieve self-assembly of targeted structures (Phys. Rev. Lett. 95, 228301 (2005), Phys. Rev. E 73, 011406 (2006)), we present an isotropic pair potential $V(r)$ for a three-dimensional many-particle system whose classical ground state is the low-coordinated simple cubic (SC) lattice. This result is part of an ongoing pursuit by the authors to develop analytical and computational tools to solve statistical-mechanical inverse problems for the purpose of achieving targeted self-assembly. The purpose of these methods is to design interparticle interactions that cause self-assembly of technologically important target structures for applications in photonics, catalysis, separation, sensors and electronics. We also show that standard approximate integral-equation theories of the liquid state that utilize pair correlation function information cannot be used in the reverse mode to predict the correct simple cubic potential. We report in passing optimized isotropic potentials that yield the body-centered cubic and simple hexagonal lattices, which provide other examples of non-close-packed structures that can be assembled using isotropic pair interactions.Comment: 16 pages, 12 figures. Accepted for publication in Physical Review

PT-symmetry in honeycomb photonic lattices

We apply gain/loss to honeycomb photonic lattices and show that the dispersion relation is identical to tachyons - particles with imaginary mass that travel faster than the speed of light. This is accompanied by PT-symmetry breaking in this structure. We further show that the PT-symmetry can be restored by deforming the lattice