| Abstract: | The stable packings of polyethylene chains were investigated by intermolecular potential energy calculations based on various chain-assembly models. The structures of the two crystal modifications of polyethylene (i.e., orthorhombic and the monoclinic), together with their cell constants and the setting angles, were well reproduced. The packing modes of polymethylene chains found in various alkane derivatives were also explained by the energy minima of the chain-assembly models. In these calculations, several sets of potential functions were tried and three sets of functions were found to reproduce conformations of single polymer chains, the cell constants of polyethylene at low temperature, and those at room temperature. |
