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Original Articles

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

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Pages 153-161 | Received 01 Sep 1994, Accepted 30 Mar 1995, Published online: 27 Sep 2006
 

Abstract

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.

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