Automated design and prediction of porphyrin-based nanotiles assemblies

Speaker: German Terrazas Angulo

Abstract:Self-assembly research and practice often encounters three key problems (a) the forward problem, (b) the backward problem and (c) the yield problem. Given a set of objects and environmental conditions that are prevalent at a given specific scale, the forward problem is concerned with trying to predict what the final product of the self-assembly process would be. The backward problem addresses the issue of how the objects and the environment that contains them can be programmed in such a way that the final outcome of the self-assembling process is a specific pre-ordained one. The third problem is ubiquitous in the chemical sciences and related to the estimation and control of how many of the intended target self-assembled objects one can expect from a particular self-assembling system. In this talk, I will focus on the current advances and pitfalls of our approach which involves a kMC system, supramolecular chemistry of porphyrins, and scanning probe microscopy that combined help identify and synthesise a family of molecular units the interactions among which may be evolved in silico to produce specific emergent self-assembled patterns in materio.