Mahynski Nathan A, Shen Vincent K
Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States.
J Chem Theory Comput. 2024 Mar 12;20(5):2209-2218. doi: 10.1021/acs.jctc.3c01284. Epub 2024 Feb 22.
We simultaneously designed the porosity and plane symmetry of self-assembling colloidal films by using isohedral tiles to determine the location and shape of enthalpically interacting surface patches on motifs being functionalized. The symmetries of both the tile and motif determine the plane symmetry group of the final assembly. Previous work has either ignored symmetry considerations altogether or accounted for only the tile's properties, applicable only when the motif is asymmetric; this approach provides a complete account and enables the design of symmetric colloids using this tile-based approach, which are often more practical to manufacture. We present the methodology, based on the type of the tile, and provide computational tools that enable the automatic classification of all tiles for a given motif and the optimization of the tile to fit the motif, sometimes referred to as "Escherization".
我们通过使用等面瓷砖来确定功能化基元上焓相互作用表面斑块的位置和形状,同时设计自组装胶体薄膜的孔隙率和平面对称性。瓷砖和基元的对称性决定了最终组装体的平面对称群。先前的工作要么完全忽略对称性考虑,要么仅考虑瓷砖的性质,仅适用于基元不对称的情况;这种方法提供了一个完整的描述,并能够使用这种基于瓷砖的方法设计对称胶体,而这种胶体通常在制造上更具实用性。我们基于瓷砖的类型介绍了该方法,并提供了计算工具,这些工具能够对给定基元的所有瓷砖进行自动分类,并优化瓷砖以适配基元,有时也称为“埃舍尔化”。