Gutenberg Open Science: Multiphase chemistry and partitioning of PAHs: numerical modeling from molecular to global scales

Please use this identifier to cite or link to this item: http://doi.org/10.25358/openscience-5653

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DC Field	Value	Language
dc.contributor.author	Wilson, Jake	-
dc.date.accessioned	2021-03-04T11:00:46Z	-
dc.date.available	2021-03-04T11:00:46Z	-
dc.date.issued	2021	-
dc.identifier.uri	https://openscience.ub.uni-mainz.de/handle/20.500.12030/5657	-
dc.description.abstract	To predict the atmospheric concentrations of polycyclic aromatic hydrocarbons (PAHs) and their oxidation products, chemical reactions, partitioning between the gas and particle phases, as well as atmospheric transport must be resolved and integrated into mathematical models. In this study, a kinetic model is used to calculate the equilibration time of PAHs between the gas phase and the surface of soot particles. The model shows that these timescales can be controlled by the processes of desorption or adsorption, depending on temperature and the number concentration of particles. The interplay between the chemical loss and partitioning of PAHs is found to perturb the gas-particle distribution from the state expected at equilibrium. For large-scale atmospheric models that assume to reach partitioning equilibrium instantaneously, these non-equilibrium effects are shown to produce significant errors. The global spatial distribution of two nitrated PAHs (NPAHs), 2-nitrofluoranthene (2-NFLT) and 2-nitropyrene (2-NPYR), are predicted with a chemical transport model. The model predicts that due to atmospheric transport of both products and precursors, 2-NFLT and 2-NPYR are spread across the globe. A visualization tool (KinViz) is developed to analyze systems of chemical reactions in the form of a chemical network and provide an alternative to time-concentration profiles.	en_GB
dc.language.iso	eng	de
dc.rights	CC BY	*
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/	*
dc.subject.ddc	500 Naturwissenschaften	de_DE
dc.subject.ddc	500 Natural sciences and mathematics	en_GB
dc.subject.ddc	540 Chemie	de_DE
dc.subject.ddc	540 Chemistry and allied sciences	en_GB
dc.subject.ddc	550 Geowissenschaften	de_DE
dc.subject.ddc	550 Earth sciences	en_GB
dc.title	Multiphase chemistry and partitioning of PAHs: numerical modeling from molecular to global scales	en_GB
dc.type	Dissertation	de
dc.identifier.urn	urn:nbn:de:hebis:77-openscience-a729a904-382c-4e9f-bc13-cb9ea9543cc64	-
dc.identifier.doi	http://doi.org/10.25358/openscience-5653	-
jgu.type.dinitype	doctoralThesis	en_GB
jgu.type.version	Original work	de
jgu.type.resource	Text	de
jgu.date.accepted	2021-02-15	-
jgu.description.extent	xiii, 116 Seiten, Illustrationen, Diagramme	de
jgu.organisation.department	FB 09 Chemie, Pharmazie u. Geowissensch.	de
jgu.organisation.year	2020	-
jgu.organisation.number	7950	-
jgu.organisation.name	Johannes Gutenberg-Universität Mainz	-
jgu.rights.accessrights	openAccess	-
jgu.organisation.place	Mainz	-
jgu.subject.ddccode	500	de
jgu.subject.ddccode	540	de
jgu.subject.ddccode	550	de
jgu.organisation.ror	https://ror.org/023b0x485
Appears in collections:	JGU-Publikationen

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