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.