Improvement of the Packing Energy Minimization Method for Polymers

Abstract

The packing energy minimization method using the internal coordinates as variable parameters was improved as follows; van der Waals, electrostatic, and hydrogen bond energies were included in the energy functions, and unit cell parameters were also introduced as the energy minimizing parameters. The applicability of this improved method was examined with respect to the crystal structures of poly (ethylene oxide) and polyethylene.