mycoreobjectrosdok_disshab_0000001099rosdok_disshab_0000001099rosdokdisshabrosdok_derivate_00000052562023-08-08T10:04:36.120Z2014-01-17T13:32:15.838Zadministratorpublished1rosdok_derivate_0000005256truetruederivate_types:fulltextVolltextfulltextwf_edit_epub wf_register_epubstate:publishedstate:publishedveröffentlichtpublishedrosdok/id0000127877945586XMODS updated during RosDok migration in June 2021DissertationHochschulschrift1047494655AshourAhmed1983-VerfasserInautBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsen141056487Prof. Dr.OliverKühnUniversität Rostock, Institut für PhysikAkademischeR BetreuerIndgs133120813Prof. Dr.PeterLeinweberUniversität Rostock, Professur BodenkundeAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgsProf. Dr.SörenThiele-BruhnUniversität Trier, Institut für BodenkundeAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg10.18453/rosdok_id00001278http://purl.uni-rostock.de/rosdok/id00001278urn:nbn:de:gbv:28-diss2014-0030-2540 Chemie530 PhysikMathematisch-Naturwissenschaftliche Fakultätfrei zugänglich (Open Access)Lizenz Metadaten: CC0Nutzungsrechte erteiltalle Rechte vorbehaltenUniversität RostockRostock2014monographic20132014Universitätsbibliothek RostockRostock20142014Adsorption 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.hexachlorobenzenesoil organic matterPy-FIMSXANEScomputational modellingQSARUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00001278doctype:epubdoctype:epubDokumenttypDocument typedoctype:epub.dissertationdoctype:epub.dissertationDissertationdoctoral thesisdiniPublType:doctoralThesis diniPublType2022:PhDThesis XMetaDissPlusThesisLevel:thesis.doctoralinfo:eu-repo/semantics/doctoralThesisdocumentnatureOfContent:ppn_105825778natureOfContent:ppn_105825778HochschulschriftdiniPublType2022:DoctoralThesisdiniPublType2022:DoctoralThesisDissertation oder HabilitationDoctoral thesisDRIVERdiniPublType2022:PhDThesisdiniPublType2022:PhDThesisDissertationPhD thesisKDSF (Pu34)XMetaDissPlusThesisLevel:thesis.doctoralXMetaDissPlusThesisLevel:thesis.doctoralDoktorarbeitdoctoral thesisrfc5646:enrfc5646:enEnglischEnglishengengSDNB:540SDNB:540540 Chemie540 Chemistry & allied sciencesSDNB:530SDNB:530530 Physik530 Physicsinstitution:unirostockinstitution:unirostockUniversität RostockUniversity of RostockUniversität RostockUniversität RostockUni.Rostockhttp://d-nb.info/gnd/38329-6institution:unirostock.mnfinstitution:unirostock.mnfMathematisch-Naturwissenschaftliche FakultätFaculty of Mathematics and Natural SciencesUniversität Rostock. Mathematisch-Naturwissenschaftliche FakultätMathematisch-Natur-<br />wissenschaftliche FakultätUni.Rostock.Fakultaet.MNFhttp://d-nb.info/gnd/2147083-2accesscondition:openaccessaccesscondition:openaccessfrei zugänglich (Open Access)open accesshttp://purl.org/coar/access_right/c_abf2OAfreeinfo:eu-repo/semantics/openAccess[DE-28]Open Access$gControlled Vocabulary for Access Rights$uhttp://purl.org/coar/access_right/c_abf2licenseinfo:metadatalicenseinfo:metadataLizenzen für Metadatenlicenseinfo:metadata.cc0licenseinfo:metadata.cc0Lizenz Metadaten: CC0license metadata: CC0/creativecommons/p/zero/1.0/88x31.pnghttps://creativecommons.org/publicdomain/zero/1.0/licenseinfo:depositlicenseinfo:depositVeröffentlichungsgenehmigungpermission to storelicenseinfo:deposit.rightsgrantedlicenseinfo:deposit.rightsgrantedNutzungsrechte erteiltrights grantedlicenseinfo:worklicenseinfo:workWerkworklicenseinfo:work.rightsreservedlicenseinfo:work.rightsreservedalle Rechte vorbehaltenall rights reserved/creativecommons/r/reserved/0.9/88x31.png[DE-28]Urheberrechtsschutz 1.0$gRights Statements$uhttp://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/http://rightsstatements.org/vocab/InC/1.0/Binding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsgnd:1047494655gnd:141056487gnd:133120813gnd:136437524gnd:2147083-2gnd:1047494655gnd:141056487gnd:133120813gnd:136437524gnd:2147083-2rosdok_disshab_0000001099-d507277e39gnd:1047494655Ashour AhmedAshour Ahmedrosdok_disshab_0000001099-d507277e61gnd:141056487Prof. Dr. Oliver KühnProf. Dr. Oliver Kühnrosdok_disshab_0000001099-d507277e76gnd:133120813Prof. Dr. Peter LeinweberProf. Dr. Peter Leinweberrosdok_disshab_0000001099-d507277e91gnd:136437524Prof. Dr. Ralf LudwigProf. Dr. Ralf Ludwigrosdok_disshab_0000001099-d507277e107Prof. Dr. Sören Thiele-BruhnProf. Dr. Sören Thiele-Bruhnrosdok_disshab_0000001099-d507277e120gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedProf. Dr. Oliver KühnProf. Dr. Peter LeinweberProf. Dr. Ralf LudwigProf. Dr. Sören Thiele-BruhnUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedProf. Dr. Oliver KühnProf. Dr. Peter LeinweberProf. Dr. Ralf LudwigProf. Dr. Sören Thiele-BruhnUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedRostockUniversität Rostockepub.dissertation10.18453/rosdok_id00001278http://purl.uni-rostock.de/rosdok/id00001278urn:nbn:de:gbv:28-diss2014-0030-2hexachlorobenzenesoil organic matterPy-FIMSXANEScomputational modellingQSARAdsorption 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.20142014epub.dissertation1 Dissertation_Ahmed_2014.pdf 5490880 569d89de7dfac8ee01fa2b28eaab5ba1 rosdok/id0000127877945586XMODS updated during RosDok migration in June 2021DissertationHochschulschrift1047494655AshourAhmed1983-VerfasserInautBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsen141056487Prof. Dr.OliverKühnUniversität Rostock, Institut für PhysikAkademischeR BetreuerIndgs133120813Prof. Dr.PeterLeinweberUniversität Rostock, Professur BodenkundeAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgsProf. Dr.SörenThiele-BruhnUniversität Trier, Institut für BodenkundeAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg10.18453/rosdok_id00001278http://purl.uni-rostock.de/rosdok/id00001278urn:nbn:de:gbv:28-diss2014-0030-2540 Chemie530 PhysikMathematisch-Naturwissenschaftliche Fakultätfrei zugänglich (Open Access)Lizenz Metadaten: CC0Nutzungsrechte erteiltalle Rechte vorbehaltenUniversität RostockRostock2014monographic20132014Universitätsbibliothek RostockRostock20142014Adsorption 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.hexachlorobenzenesoil organic matterPy-FIMSXANEScomputational modellingQSARUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id00001278 2014-01-17T13:32:15.838Z 2023-08-08T10:04:36.120Z 2023-08-18T10:04:36.125Z {"identifier":"rosdok/id00001278","type":"local_id","additional":"","service":"MCRLocalID","created":"2018-06-30T13:06:49.344Z"} {"identifier":"http://purl.uni-rostock.de/rosdok/id00001278","type":"purl","additional":"","service":"RosDokPURL","created":"2018-06-30T13:06:49.545Z","registered":"2018-06-30T13:06:49.545Z"} {"identifier":"10.18453/rosdok_id00001278","type":"doi","additional":"","service":"RosDokDOI","created":"2018-06-30T13:06:50.833Z","registered":"2018-06-30T13:06:50.833Z"} {"identifier":"urn:nbn:de:gbv:28-diss2014-0030-2","type":"dnbUrn","additional":"","service":"RosDokURN","created":"2018-06-30T13:06:49.352Z","registered":"2014-02-28T03:02:52.303Z"} administratorfulltextfile/rosdok_disshab_0000001099/rosdok_derivate_0000005256/Dissertation_Ahmed_2014.pdfBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsgnd:1047494655gnd:141056487gnd:133120813gnd:136437524gnd:2147083-2gnd:1047494655gnd:141056487gnd:133120813gnd:136437524gnd:2147083-2rosdok_disshab_0000001099-d507277e39gnd:1047494655Ashour AhmedAshour Ahmedrosdok_disshab_0000001099-d507277e61gnd:141056487Prof. Dr. Oliver KühnProf. Dr. Oliver Kühnrosdok_disshab_0000001099-d507277e76gnd:133120813Prof. Dr. Peter LeinweberProf. Dr. Peter Leinweberrosdok_disshab_0000001099-d507277e91gnd:136437524Prof. Dr. Ralf LudwigProf. Dr. Ralf Ludwigrosdok_disshab_0000001099-d507277e107Prof. Dr. Sören Thiele-BruhnProf. Dr. Sören Thiele-Bruhnrosdok_disshab_0000001099-d507277e120gnd:2147083-2Universität Rostock Mathematisch-Naturwissenschaftliche FakultätUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedProf. Dr. Oliver KühnProf. Dr. Peter LeinweberProf. Dr. Ralf LudwigProf. Dr. Sören Thiele-BruhnUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedProf. Dr. Oliver KühnProf. Dr. Peter LeinweberProf. Dr. Ralf LudwigProf. Dr. Sören Thiele-BruhnUniversität Rostock Mathematisch-Naturwissenschaftliche FakultätAshour AhmedRostockUniversität Rostockepub.dissertation10.18453/rosdok_id00001278http://purl.uni-rostock.de/rosdok/id00001278urn:nbn:de:gbv:28-diss2014-0030-2hexachlorobenzenesoil organic matterPy-FIMSXANEScomputational modellingQSARAdsorption 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.20142014[xslt]Saxonrosdok/id00001278https://purl.uni-rostock.de/rosdok/id0000127877945586X10.18453/rosdok_id00001278urn:nbn:de:gbv:28-diss2014-0030-2Ashour AhmedAhmed AshourBinding of chlorinated environmentally active chemicals to soil surfaces : Chromatographic measurements and quantum chemicalSimulationsDissertationdoctoral thesisUniversität Rostock, 2014Adsorption 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.…Ashour AhmedBinding of chlorinated environmentally active chemicals to soil surfacesChromatographic measurements and quantum chemicalSimulationsUniversitätsbibliothek Rostockhttp://purl.uni-rostock.de/rosdok/id000012781047494655AshourAhmed1983-VerfasserInaut141056487Prof. Dr.OliverKühnUniversität Rostock, Institut für PhysikAkademischeR BetreuerIndgs133120813Prof. Dr.PeterLeinweberUniversität Rostock, Professur BodenkundeAkademischeR BetreuerIndgs136437524Prof. Dr.RalfLudwigUniversität Rostock, Institut für ChemieAkademischeR BetreuerIndgsProf. Dr.SörenThiele-BruhnUniversität Trier, Institut für BodenkundeAkademischeR BetreuerIndgs2147083-2Universität RostockMathematisch-Naturwissenschaftliche FakultätGrad-verleihende Institutiondgg[doi]10.18453/rosdok_id00001278[purl]http://purl.uni-rostock.de/rosdok/id00001278[urn]urn:nbn:de:gbv:28-diss2014-0030-2open_access20142014epoch:21th_centuryrfc5646:endoctype:epub.dissertationaccesscondition:openaccessSDNB:540SDNB:530institution:unirostock.mnfstate:published