Keywords:
Forschungsbericht
Description / Table of Contents:
In this paper, we investigate the interconversion processes of the major flame retardant - 1,2,5,6,9,10-hexabromocyclododecane (HBCD) - by the means of statistical thermodynamics based on classical force-fields. Three ideas will be presented. First, the application of classical hybrid Monte-Carlo simulations for quantum mechanical processes will be justified. Second, the problem of insufficient convergence properties of hybrid Monte-Carlo methods for the generation of low temperature canonical ensembles will be solved by an interpolation approach. Furthermore, it will be shown how free energy differences can be used for a rate matrix computation. The results of our numerical simulations will be compared to experimental results.
Type of Medium:
Online Resource
Pages:
Online-Ressource (20 S., 581 KB)
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graph. Darst.
Series Statement:
ZIB-Report / Konrad-Zuse-Zentrum für Informationstechnik Berlin 2007,31
URL:
http://webdoc.sub.gwdg.de/ebook/serien/ah/ZIB/ZR-07-31.pdf
URL:
https://edocs.tib.eu/files/e01fn09/558951708.pdf
URL:
https://edocs.tib.eu/files/e01fn09/558951708l.pdf
Language:
English
Note:
Unterschiede zwischen dem gedruckten Dokument und der elektronischen Ressource können nicht ausgeschlossen werden. - Auch als gedr. Ausg. vorhanden
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Systemvoraussetzungen: Acrobat reader.
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