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Ahmed,  Ashour

Binding of chlorinated environmentally active chemicals to soil surfaces  : Chromatographic measurements and quantum chemicalSimulations

Rostock : Universität , 2014

https://doi.org/10.18453/rosdok_id00001278

http://purl.uni-rostock.de/rosdok/id00001278

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.

Dissertation Open Access


Einrichtung :
Mathematisch-Naturwissenschaftliche Fakultät
Gutachter :
Kühn,  Oliver  (Prof. Dr.)
Leinweber,  Peter  (Prof. Dr.)
Ludwig,  Ralf  (Prof. Dr.)
Thiele-Bruhn,  Sören  (Prof. Dr.)
Jahr der Abgabe:
2013
Jahr der Verteidigung:
2013
Sprache(n) :
Englisch
Schlagworte:
hexachlorobenzene, soil organic matter, Py-FIMS, XANES, computational modelling, QSAR
DDC Klassifikation :
540 Chemie
530 Physik
URN :
urn:nbn:de:gbv:28-diss2014-0030-2
Persistente URL:
http://purl.uni-rostock.de/rosdok/id00001278
erstellt am:
2014-01-17
zuletzt geändert am:
2018-06-30
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