Binding of chlorinated environmentally active chemicals to soil surfaces: chromatographic measurements and quantum chemical simulations Ahmed, Ashour Abdelaal Mahmoud , 1983- Text theses Text Hochschulschrift 2013 2013 eng electronic resourceremoteComputermedienOnline-Ressourcetext/htmlapplication/pdfOnline-Ressource Ill., graph. Darst. 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. vorgelegt von Ashour Abdelaal Mahmoud Ahmed Rostock, Univ., Mathematisch-Naturwiss. Fak., Diss., 2013 628.55 624 333.7 35.22 http://rosdok.uni-rostock.de/resolve?urn=urn:nbn:de:gbv:28-diss2014-0030-2 http://rosdok.uni-rostock.de/resolve?urn=urn:nbn:de:gbv:28-diss2014-0030-2&pdf http://nbn-resolving.de/urn:nbn:de:gbv:28-diss2014-0030-2 Binding of chlorinated environmentally active chemicals to soil surfaces--(DE-627)776105906 urn:nbn:de:gbv:28-diss2014-0030-2 oclc: 935321515 ppn: (DE-627)77945586X