STRUCTURE AND PROPERTIES OF POLYMERIC GLASSES BY ENERGY MINIMIZATION

A method is described for using molecular mechanics in determining the structure of minimum energy and the elastic constants of a polymeric glass. The periodic box dimensions are allowed to participate in the minimization. Hence, the volume change from the starting state, which is presumed to be a liquid, and the inter- and intramolecular rearrangements accompanying the densification can be addressed. The mechanical elastic properties associated with the compliance constants are determined also. The latter are calculated for infinitesimal deformation directly from the second derivatives associated with the converged molecular geometry. Calculation of finite deformations is considered also.