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
Additional Services
| 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 |
