Computer-Aided Molecular Design of Three-Dimensionally High-Modulus Novel Polymer Materials Derived from Conventional Rigid-Rod Polymer Chains: the Structure Which Mechanically Overcomes Diamond?

Abstract

Novel polymer crystals with three-dimensionally high elastic moduli have been designed through computer. calculations by cross-linking the conventional rigid-rod polymer chains such as poly (p-phenylene benzobisoxazole), poly (p-phenylene pyromellitimide), poly-p-phenylene, and polyacetylene. Thus obtained cross-linked polymer crystals have been found in some cases to exhibit the almost isotropically high Young's moduli and low linear compressibilities, the values being far beyond those of the diamond crystal.