(717a) Isotropic Interactions for Self-Assembly of Open 2D and 3D Lattices By Inverse Design

Jain, A., The University of Texas at Austin
Errington, J. R., University at Buffalo
Truskett, T. M., The University of Texas at Austin

Bottom-up engineering of nanoparticle and colloidal systems to promote their self-assembly into materials with target morphologies is an important and rapidly growing area of soft-matter research. Low-coordinated and porous structures--for example, two-dimensional (2D) honeycomb networks, and three-dimensional (3D) cubic diamond structures--are often desired because their properties are advantageous for applications in optics, magnetism and surface patterning. Various interaction models are known to exhibit low-coordinated structures in either 2D or 3D; however, how very little is generally known about the effects of dimensionality on the ordered structures available to a given model. In this work, we examine the dimensionality dependence of self-assembly behavior via an inverse design approach. Specifically, we use statistical-mechanics based optimization to develop isotropic interaction potentials that drive formation to target lattices in either 2D or 3D, and then investigate the corresponding ground-state phase behavior in the other dimension. We report results for the 3D behavior of models optimized for 2D honeycomb (or square lattice) structures, as well as the 2D behavior for models optimized for 3D diamond (or simple cubic) structures.