ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Molecular mechanics calculations of deformation of paraffin chains

T. Bleha and J. Gajdoš

Polymer Institute, Centre for Chemical Research, Slovak Academy of Sciences, CS-84236 Bratislava

Abstract: The variation of the potential energy and of the valence geometry accompanying the elongation and compression of paraffin molecules was calculated. The distribution of the stored elastic energy into the individual valence coordinates was determined for an a\\-trans chain and for the molecules involving the conformational defects. The computations provide the energy parameters for the conformational transitions induced by the extension of a chain with the gauche defect and by the compression of the a\\-trans molecule. The range of applicability of the Hooke's law for a single paraffin chain was established and Young's moduli determined at various strains were compared.

Full paper in Portable Document Format: 432a325.pdf

Chemical Papers 43 (2) 325–334 (1989)