Investigations on Odour Absorber Tego~direct R Sorb With Molecular Dynamics Calculations

摘要

The use of TEGO~direct R Sorb as odour absorber is widespread in many industries. In cosmetics, this material is used in deodorants on a world - wide base. It is used for carpet cleaning as well as for shoe sprays, for compost plants and dog sprays. Chemical base of this odour absorber is zinc ricinoleate. This material is odour free, not microbicidal and therefore acts different to standard odour absorbing systems like fragrances or bio-cides. Still, the mode of action was not clear, as the two ricinolic acid ligands are tridentate and lead to a nearly octaedral shaped chelate complex as should be guessed from classic chemistry. In reality, things are more difficult. Therefore, it was decided to develop a molecular modeling concept to understand the properties of the material. Around the active molecule an environemtn of 2150 water molecules was modelled and the interactions determined on a molecular level. By that it evolved that in aqueous systems the zinc ricinoleate compelx is shaped similar to enzymes where the metallic centre is pushed to an activated site. The approach of a typical osmogene like ammonia even increased the activatin of the zinc central atom, as shown on further computer modelling. The self - enforcing effect of the system is sufficiently explained now. Still, molecular modelling of surfacetant systems is on the very beginning now. These reuslts already show what will possible in the near future in the area of surfactant chemistry.