Molecular mechanics modelling of interfacial energy and flexibility on cellulose

Abstract

Molecular mechanics modelling is used to calculate the energies of interaction, hence the molecular level energy of adhesion at the interface with crystalline cellulose I of three different photopolymerizable primers and of a polyester varnish at the interface with the primer/cellulose assembly. The energy of interactions for just one of the primers with the statistically most common conformation of amorphous cellulose has also been obtained for comparison. Experimental results of adhesion by a standard peel test and by thermomechanical analysis, in which the effect of viscoelastic energy dissipation by crack tip propagation has been respectively minimized or is not present, hence in which the energy of interfacial interaction is nothing else but the work of adhesion, correlated well with the energies of interaction calculated by molecular mechanics. An equation correlating the energy of interaction at each finish/cellulose interface with the deflection derived by thermomechanical analysis, and with the number of internal bond rotational degrees of freedom as well as the degree of networking of the finish, has been derived and is presented. A relationship between the intrinsic fracture energy Go and the molecular mechanics-derived energy of interaction at the interface equating this to the square of the work of adhesion is obtained and is presented.