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.