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Computer Simulation of Coil Deformation

✍ Scribed by S. Kreitmeier; M. Wittkop; D. Göritz

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 239 KB
Volume: 112
Category: Article
ISSN: 0021-9991
DOI: 10.1006/jcph.1994.1098

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✦ Synopsis

The deformation behavior of statistical coils in the condensed state were studied by computer simulations. The simulated systems consisted of single and double chains, each with ((N-1)) segments, which could rotate about their junctions. Van der Waals interactions were considered between all junctions. Equilibrium conformations were obtained by potential energy minimization using a modified Newton algorithm. During the simulated deformation, all initial coils transformed into a highly oriented fibril and a residual coil. Combining the behaviour of several coils, the energy increased nearly linearly with the extension ratio and due to this the retractive force was independent of the extension rate. (c) 1994 Academic Press. Inc.

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