Predicting the Mechanical Properties of Supramolecular Gels

Abstract

The prediction of gelation is an important target, yet current models do not predict any post‐gel properties. Gels can be formed through the self‐assembly of many molecules, but close analogs often do not form gels. There has been success using a number of computational approaches to understand and predict gelation from molecular structures. However, these approaches focus on whether or not a gel will form, not on the properties of the resulting gels. Critically, it is the properties of the gels that are important for a specific application, not simply whether a gel will be formed. Supramolecular gels are often kinetically trapped, meaning that predicting gel properties is inherently a difficult challenge. Here, the first successful a priori prediction of gel properties for such self‐assembled, supramolecular systems is reported.