Abstract
A computer simulation technique has been developed that is capable of probing the interface between an amorphous glassy polymer and a crystalline solid substrate in atomistic detail. The interface between bulk glassy atactic polypropylene and a graphite basal plane is used as a test case. The method requires the generation of a set of static model microstates that are in detailed mechanical equilibrium. The internal energy contribution to interfacial thermodynamic properties, as well as the local structural features are predicted. A quantitative estimate for the work of adhesion between atactic polypropylene and graphite has been obtained, which agrees well with experiment
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