Extracting and validating force fields for disordered polymeric materials from neutron scattering dataRosi-Schwartz, B. and Mitchell, G.R. (1996) Extracting and validating force fields for disordered polymeric materials from neutron scattering data. Philosophical Magazine Part B, 73 (1). pp. 153-161. ISSN 1364-2812 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1080/13642819608239121 Abstract/SummaryWe present a new approach that allows the determination and refinement 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 tight coupling between experimentally derived structure factors and computer modelling. By separating the potential into terms representing respectively bond stretching, angle bending and torsional rotation and by treating each of them separately, the various potential parameters are extracted directly from experiment. The procedure is illustrated on molten polytetrafluoroethylene.
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