Predicting the work of adhesion using molecular modelling

A combination of molecular modelling and thermodynamic techniques are employed to investigate the work of adhesion between materials, in particular to predict the probable stability of an adhesive-substrate joint in the presence of water. We use predictions of molecular interaction energies to look at the interfaces between materials, from which surface energies are obtained which allow predictions of joint stability. in addition, work of adhesion is considered in order to understand the role of the adhesive composition upon the strength of adhesive joints. Finally, the mechanism of adhesion promoters for improving wet strength is explored.