• search hit 8 of 17
Back to Result List

Classical hybrid Monte-Carlo simulations of the interconversion of hexabromocyclododecane

Please always quote using this URN:urn:nbn:de:0296-matheon-5614
  • 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. Keywords: Markov process, molecular dynamics, rate matrix

Download full text files

Export metadata

Additional Services

Share in Twitter Search Google Scholar
Metadaten
Author:Marcus Weber, Roland Becker, Robert Köppen, Vedat Durmaz
URN:urn:nbn:de:0296-matheon-5614
Referee:Peter Deuflhard
Document Type:Preprint, Research Center Matheon
Language:English
Date of first Publication:2009/03/03
Release Date:2009/12/02
Preprint Number:567
Verstanden ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.