Atomistic Simulation of Interfaces in Materials: Theory and Applications*

The theoretical background, methodology and some applications of atomistic simulation of interfaces in materials are described in this paper. Interfaces between crystalline solids and polymers as well as between two polymers can be simulated using the methods described. Applications include various interfaces in a multilayered coated metal system. The methodology enables such properties as the work of adhesion, interfacial stability, degree of curing in polymers and permeability to small molecules to be predicted. In addition, interfacial structure and molecular mechanisms of adhesion and barrier performance of coatings can be revealed.