Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)

Classical hybrid Monte-Carlo simulations of the interconversion of hexabromocyclododecane

Please always quote using this URN: urn:nbn:de:0297-zib-10308
  • 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.

Download full text files

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics - number of accesses to the document
Author:Marcus Weber, Roland Becker, Robert Köppen, Vedat Durmaz
Document Type:ZIB-Report
Tag:Markov process; molecular dynamics; rate matrix
MSC-Classification:80-XX CLASSICAL THERMODYNAMICS, HEAT TRANSFER (For thermodynamics of solids, see 74A15) / 80Axx Thermodynamics and heat transfer / 80A17 Thermodynamics of continua [See also 74A15]
Creating Corporation:Zuse-Institut Berlin
Date of first Publication:2007/11/07
Series (Serial Number):ZIB-Report (07-31)
Published in:A substantially revised version appeared under the title "Classical hybrid Monte-Carlo simulation of the interconversion of hexabromocyclododecane stereoisomers" in: Journal of Molecular Simulation, 34(7):727 - 736, June 2008
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.