Coarse-Grained Organic Semiconductors

This work by OM Roscioni, M Ricci, C Zannoni and G D’Avino at MaterialX, Alma Mater University of Bologna, and Ca’ Foscari University of Venice shows a multi-scale simulation of the organic semiconductor TCTA. The movie begins with the thermal motions of a coarse-grained TCTA sample simulated at NPT conditions. This sample is then back-mapped to its atomic representation and subsequently thermalised under the same thermodynamic conditions. The three snapshot images show the two representations and how the are mapped to each other.