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Ab initio total energy calculations at the DFT-GGA level for PIPD are reported. Both the monoclinic crystal with a bi-directional hydrogen-bond network and the triclinic crystal with a sheet-like network are studied. It is concluded that the latter is the more plausible microstructure for the fibre based on the following: (i) After optimisation of the lattice parameters and atomic positions it has...
In this article, we present the first ab initio calculations on the novel rigid-rod polymer PIPD using density functional techniques. The behaviour of the molecular chain under strain is studied and the chain modulus agrees excellently with experiment. Two crystal structures are considered and hydrogen bonding networks as proposed from X-ray diffraction measurements are demonstrated to exist. Negligible...
The Car-Parrinello technique is used to study the electronic structure of orthorhombic polyethylene as well as the elastic modulus. The theoretical band structure and density of states are in very good agreement with experiments. The best experimentally realized elastic modulus is better than 86% of the presented theoretical value.
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