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

Ashour Ahmed

doi:10.18453/rosdok_id00001278

Ashour Ahmed

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

Universität Rostock, 2014

https://doi.org/10.18453/rosdok_id00001278

Abstract: 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 Freier Zugang

Titel:

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

Beteiligte Personen:

Ashour Ahmed[VerfasserIn]
	1047494655
Oliver Kühn , Prof. Dr.[AkademischeR BetreuerIn]
	141056487
	Universität Rostock, Institut für Physik
Peter Leinweber , Prof. Dr.[AkademischeR BetreuerIn]
	133120813
	Universität Rostock, Professur Bodenkunde
Ralf Ludwig , Prof. Dr.[AkademischeR BetreuerIn]
	136437524
	Universität Rostock, Institut für Chemie
Sören Thiele-Bruhn , Prof. Dr.[AkademischeR BetreuerIn]
	Universität Trier, Institut für Bodenkunde

Beteiligte Körperschaften:

Universität Rostock, Mathematisch-Naturwissenschaftliche Fakultät[Grad-verleihende Institution]
	2147083-2

Zusammenfassung:

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. [Englisch]

Dokumenttyp:

Dissertation

Einrichtung:

Mathematisch-Naturwissenschaftliche Fakultät

Sprache:

Englisch

Sachgruppe der DNB:

540 Chemie

530 Physik

Veröffentlichung /
Entstehung:

Rostock: Universität Rostock

2014