@misc{WeberBeckerKoeppenetal., author = {Weber, Marcus and Becker, Roland and K{\"o}ppen, Robert and Durmaz, Vedat}, title = {Classical hybrid Monte-Carlo simulations of the interconversion of hexabromocyclododecane}, organization = {Zuse-Institut Berlin}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-10308}, number = {07-31}, abstract = {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.}, language = {en} }