Extracting and validating force fields for disordered polymeric materials from neutron scattering data

Rosi-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 doi: 10.1080/13642819608239121

Abstract/Summary

We 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.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/26908
Item Type	Article
Refereed	Yes
Divisions	Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Electron Microscopy Laboratory (CAF)
Publisher	Taylor & Francis
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