Binding of chlorinated environmentally active chemicals to soil surfaces

10.18453/rosdok_id00001278 Ahmed, Ashour Ashour Ahmed http://d-nb.info/gnd/1047494655 Binding of chlorinated environmentally active chemicals to soil surfaces Universität Rostock 2014 540 Chemistry & allied sciences 530 Physics 2014 en http://purl.uni-rostock.de/rosdok/id00001278 urn:nbn:de:gbv:28-diss2014-0030-2 Adsorption studies of hexachlorobenzene (HCB) on the different well-characterized soil samples were performed. A new soil organic matter (SOM) model has been developed. Interaction of this model with HCB has been studied using different quantum-mechanical methods and molecular dynamics simulations. It has been explored that the alkylated aromatic, phenol, and lignin monomer compounds dominate the adsorption process. Moreover it was found that the most vital physical properties controlling this interaction are polarizability, molar volume, and charges of C atoms of the soil constituents.