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Breaking of a polymer - multidimensional classical transition state theory and beyond

Sebastian, KL and Puthur, Rosabella (1999) Breaking of a polymer - multidimensional classical transition state theory and beyond. In: Chemical Physics Letters, 304 (5-6). pp. 399-404.

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When a mechanical force stretches a polymer molecule, each bond in the chain becomes metastable. The polymer breaks by the escape of any bond from this state. Multidimensional classical transition state theory is used to calculate the frequency factor for the rate of breaking (v(cross)). Using a continuum approach, we also calculate the frequency factor (v(sep)) associated with the rate of separation of the two broken ends from one another. The net frequency factor is taken to be the harmonic mean of v(cross) and v(sep). While our results are lower than those of simple transition state theory, it is orders of magnitude larger than the results of the available simulations. This difference is ascribed to the friction that has been included in the simulations. (C) 1999 Elsevier Science B.V. All rights reserved.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier Science BV
Additional Information: Copyright of this article belongs to Elsevier Science BV.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 27 Feb 2009 11:34
Last Modified: 19 Sep 2010 04:59
URI: http://eprints.iisc.ac.in/id/eprint/18046

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