2018/01/31 by William D. Piñeros, Beth A. Lindquist, Ryan B. Jadrich +1
Materials Science · Mathematics · Physics and Astronomy · #Binary number #Computer science #Geometry #Inverse #Isotropy #Machine Learning in Materials Science #Materials science #Mathematics #Nanotechnology #Physics #Pickering emulsions and particle stabilization #Self-assembly #Supramolecular Self-Assembly in Materials #cond-mat.soft
paper · pdf · doi:10.1063/1.5021648
published as W. D. Piñeros, B. A. Lindquist, R. B. Jadrich, and T. M. Truskett, Journal of Chemical Physics 148, 104509 (2018) · 13 pages, 7 figures; Supplementary material available as an ancillary file
arxiv created 2018/02/19 · openalex publication_date 2018/03/14 · arxiv updated 2018/03/16 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology-relative entropy optimization-to determine isotropic interactions that promote assembly of targeted multicomponent phases, and we apply this extension to design interactions for a variety of binary crystals ranging from compact triangular and square architectures to highly open structures with dodecagonal and octadecagonal motifs. We compare the resulting optimized (self- and cross) interactions for the binary assemblies to those obtained from optimization of analogous single-component systems. This comparison reveals that self-interactions act as a "primer" to position particles at approximately correct coordination shell distances, while cross interactions act as the "binder" that refines and locks the system into the desired configuration. For simpler binary targets, it is possible to successfully design self-assembling systems while restricting one of these interaction types to be a hard-core-like potential. However, optimization of both self- and cross interaction types appears necessary to design for assembly of more complex or open structures.