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Extracting force fields for disordered polymeric materials from neutron scattering data

Rosi-Schwartz, B. and Mitchell, G.R. (1996) Extracting force fields for disordered polymeric materials from neutron scattering data. Polymer, 37 (10). pp. 1857-1870. ISSN 0032-3861

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To link to this item DOI: 10.1016/0032-3861(96)87302-2

Abstract/Summary

We present a new approach that allows the determination of force-field parameters for the description of disordered macromolecular systems from experimental neutron diffraction data obtained over a large Q range. The procedure is based on a tight coupling between experimentally derived structure factors and computer modelling. We separate the molecular potential into non-interacting terms representing respectively bond stretching, angle bending and torsional rotation. The parameters for each of the potentials are extracted directly from experimental data through comparison of the experimental structure factor and those derived from atomistic level molecular models. The viability of these force fields is assessed by comparison of predicted large-scale features such as the characteristic ratio. The procedure is illustrated on molten poly(ethylene) and poly(tetrafluoroethylene).

Item Type:Article
Refereed:Yes
Divisions:Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Electron Microscopy Laboratory (CAF)
ID Code:26909
Publisher:Elsevier

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