Thèses : « Chemistry and transport model »

1

Al-Mudaris, A. A. M. « Ionic transport in model polymer electrolytes ». Thesis, University of Kent, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.235984.

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Monks, Sarah Anne. « A model study of chemistry and transport in the Arctic troposphere ». Thesis, University of Leeds, 2011. http://etheses.whiterose.ac.uk/2286/.

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In this thesis the TOMCAT chemical transport model is used to investigate the processes which control the concentrations of CO and O3 in the Arctic troposphere. Particular focus is on understanding the main sources of CO, O3 and NOy species in the Arctic, distinguishing between natural and anthropogenic sources and the current drivers of interannual variability (IAV). First results from a new version of TOMCAT, with extended hydrocarbon chemistry and heterogeneous uptake of N2O5, shows better agreement with observed CO from MOPITT, surface stations and aircraft. Changes in simulated burdens demonstrate the importance of NMHC as a source of CO, O3 and PAN in the troposphere and show that the complexity of chemical schemes may have contributed to previously reported inter-model differences. The high PAN sensitivity to additional NMHC is particularly important in the Arctic as it is the dominant source of NOx in the Arctic lower troposphere, producing up to 30% of total O3 in the summer. This thesis contains the first source contribution analysis to consider impacts of fire emissions throughout the year in comparison to anthropogenic sources. Anthropogenic emissions are found to be the largest source of Arctic CO (48%), followed by methane (25%) and fires (13%). In summer, fire and anthropogenic sources contribute equally to the total CO burden. Boreal fires are the dominant source of O3 and NOx compared to anthropogenic emissions. North America contributes the largest amount (30%) to the total anthropogenic CO burden, followed by East Asia (26%), Europe (23%) and South Asia (9%). In contrast, North America makes the largest contribution (9%) to the Arctic O3 burden, followed by Europe (7%) and then Asia (6%). Overall, CO shows that the Arctic is most sensitive to emissions changes in Europe, then North America and then Asia. Fire emissions are the dominant driver of current Arctic CO IAV, causing 84-93% of observed variability. A statistically significant correlation is found between observed CO and the El Nino 3.4 index due to a link with fires. El Nino is strongly associated with increased fire emissions in regions of North, Central and South America, Africa, and Asia. In contrast, El Nino is associated with reduced fire emissions in eastern North America, Europe, southern Asia and Australia. The temperature dependence of fires in several regions indicates that fire activity will increase in a warmer climate.

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Sim, Alec. « Unified model of charge transport in insulating polymeric materials ». Thesis, Utah State University, 2014. http://pqdtopen.proquest.com/#viewpdf?dispub=3606878.

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Presented here is a detailed study of electron transport in highly disordered insulating materials (HDIM). Since HDIMs do not lend themselves to a lattice construct, the question arises: How can we describe their electron transport behavior in a consistent theoretical framework? In this work, a large group of experiments, theories, and physical models are coalesced into a single formalism to better address this difficult question. We find that a simple set of macroscopic transport equations--cast in a new formalism--provides an excellent framework in which to consider a wide array of experimentally observed behaviors. It is shown that carrier transport in HDIMs is governed by the transport equations that relate the density of localized states (DOS) within the band gap and the occupation of these states through thermal and quantum interactions. The discussion is facilitated by considering a small set of simple DOS models. This microscopic picture gives rise to a clear understanding of the macroscopic carrier transport in HDIMs. We conclude with a discussion of the application of this theoretical formalism to four specific types of experimental measurements employed by the Utah State University space environments effects Materials Physics Group.

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Klasen, Dagmar. « Variational assimilation of stratospheric remote sounding data by an adjoint chemistry-transport-model ». [S.l.] : [s.n.], 2003. http://deposit.ddb.de/cgi-bin/dokserv?idn=969576269.

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Crone, Gilia Cornelia. « Parallel Lagrangian models for turbulent transport and chemistry ». [S.l.] : Utrecht : [s.n.] ; Universiteitsbibliotheek Utrecht [Host], 1997. http://www.ubu.ruu.nl/cgi-bin/grsn2url?01763357.

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Follows, Michael John. « A statistical-dynamical climate model to trace gas transport and chemistry in the troposphere ». Thesis, University of East Anglia, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.278041.

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Schrödner, Roland. « Modeling the tropospheric multiphase aerosol-cloud processing using the 3-D chemistry transport model COSMO-MUSCAT ». Doctoral thesis, Universitätsbibliothek Leipzig, 2016. http://nbn-resolving.de/urn:nbn:de:bsz:15-qucosa-199294.

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Die chemische Zusammensetzung und die physikalischen Eigenschaften von troposphärischen Gasen, Partikeln und Wolken hängen aufgrund zahlreicher Prozesse stark voneinander ab. Insbesondere chemische Multiphasenprozesse in Wolken können die physiko-chemischen Eigenschaften der Luft und troposphärischer Partikel klein- und großräumig verändern. Diese chemische Prozessierung des troposphärischen Aerosols innerhalb von Wolken beeinflusst die chemischen Umwandlungen in der Atmosphäre, die Bildung von Wolken, deren Ausdehnung und Lebensdauer, sowie die Transmissivität von einfallender und ausgehender Strahlung durch die Atmosphäre. Damit sind wolken-chemische Prozesse relevant für das Klima auf der Erde und für verschiedene Umweltaspekte. Daher ist ein umfassendes Verständnis dieser Prozesse wichtig. Die explizite Behandlung chemischer Reaktionen in der Flüssigphase stellt allerdings eine Herausforderung für atmosphärische Computermodelle dar. Detaillierte Beschreibungen der Flüssigphasenchemie werden deshalb häufig nur für Boxmodelle verwendet. Regionale Chemie-Transport-Modelle und Klimamodelle berücksichtigen diese Prozesse meist nur mit vereinfachten chemischen Mechanismen oder Parametrisierungen. Die vorliegende Arbeit hat zum Ziel, den Einfluss der chemischer Mehrphasenprozesse innerhalb von Wolken auf den Verbleib relevanter Spurengase und Partikelbestandteile mit Hilfe des state‑of‑the‑art 3D-Chemie-Transport-Modells COSMO-MUSCAT zu untersuchen. Zu diesem Zweck wurde das Model um eine detaillierte Beschreibung chemischer Prozesse in der Flüssigphase erweitert. Zusätzlich wurde das bestehende Depositionsschema verbessert, um auch die Deposition von Nebeltropfen zu berücksichtigen. Die durchgeführten Modellerweiterungen ermöglichen eine bessere Beschreibung des troposphärischen Multiphasensystems. Das erweiterte Modellsystem wurde sowohl für künstliche 2D-Bergüberströmungsszenarien als auch für reale 3D-Simulationen angewendet. Mittels Prozess- und Sensitivitätsstudien wurde der Einfluss (i) des Detailgrades der verwendeten Mechanismen zur Beschreibung der Flüssigphasenchemie, (ii) der Größenauflösung des Tropfenspektrums und (iii) der Tropfenanzahl auf die chemischen Modellergebnisse untersucht. Die Studien belegen, dass die Auswirkungen der Wolkenchemie aufgrund ihres signifikanten Einflusses auf die Oxidationskapazität in der Gas- und Flüssigphase, die Bildung von organischer und anorganischer Partikelmasse sowie die Azidität der Wolkentropfen und Partikel in regionalen Chemie-Transport-Modellen berücksichtigt werden sollten. Im Vergleich zu einer vereinfachten Beschreibung der Wolkenchemie führt die Verwendung des detaillierten chemischen Flüssigphasenmechanismus C3.0RED zu verringerten Konzentrationen wichtiger Oxidantien in der Gasphase, einer höheren Nitratmasse in der Nacht, geringeren nächtlichen pH-Werten und einer veränderten Sulfatbildung. Darüber hinaus ermöglicht eine detaillierte Wolkenchemie erst Untersuchungen zur Bildung sekundärer organischer Partikelmasse in der Flüssigphase. Die größenaufgelöste Behandlung der Flüssigphasenchemie hatte nur geringen Einfluss auf die chemischen Modellergebnisse. Schließlich wurde das erweiterte Modell für Fallstudien zur Feldmesskampagne HCCT‑2010 genutzt. Zum ersten Mal wurde dabei ein chemischer Mechanismus mit der Komplexität von C3.0RED verwendet. Die räumlichen Effekte realer Wolken z. B. auf troposphärische Oxidantien oder die Bildung anorganischer Masse wurden untersucht. Der Vergleich der Modellergebnisse mit verfügbaren Messungen hat viele Übereinstimmungen aber auch interessante Unterschiede aufgezeigt, die weiter untersucht werden müssen
In the troposphere, a vast number of interactions between gases, particles, and clouds affect their physico-chemical properties, which, therefore, highly depend on each other. Particularly, multiphase chemical processes within clouds can alter the physico-chemical properties of the gas and the particle phase from the local to the global scale. This cloud processing of the tropospheric aerosol may, therefore, affect chemical conversions in the atmosphere, the formation, extent, and lifetime of clouds, as well as the interaction of particles and clouds with incoming and outgoing radiation. Considering the relevance of these processes for Earth\'s climate and many environmental issues, a detailed understanding of the chemical processes within clouds is important. However, the treatment of aqueous phase chemical reactions in numerical models in a comprehensive and explicit manner is challenging. Therefore, detailed descriptions of aqueous chemistry are only available in box models, whereas regional chemistry transport and climate models usually treat cloud chemical processes by means of rather simplified chemical mechanisms or parameterizations. The present work aims at characterizing the influence of chemical cloud processing of the tropospheric aerosol on the fate of relevant gaseous and particulate aerosol constituents using the state-of-the-art 3‑D chemistry transport model (CTM) COSMO‑MUSCAT. For this purpose, the model was enhanced by a detailed description of aqueous phase chemical processes. In addition, the deposition schemes were improved in order to account for the deposition of cloud droplets of ground layer clouds and fogs. The conducted model enhancements provide a better insight in the tropospheric multiphase system. The extended model system was applied for an artificial mountain streaming scenario as well as for real 3‑D case studies. Process and sensitivity studies were conducted investigating the influence of (i) the detail of the used aqueous phase chemical representation, (ii) the size-resolution of the cloud droplets, and (iii) the total droplet number on the chemical model output. The studies indicated the requirement to consider chemical cloud effects in regional CTMs because of their key impacts on e.g., oxidation capacity in the gas and aqueous phase, formation of organic and inorganic particulate mass, and droplet acidity. In comparison to rather simplified aqueous phase chemical mechanisms focusing on sulfate formation, the use of the detailed aqueous phase chemistry mechanism C3.0RED leads to decreased gas phase oxidant concentrations, increased nighttime nitrate mass, decreased nighttime pH, and differences in sulfate mass. Moreover, the treatment of detailed aqueous phase chemistry enables the investigation of the formation of aqueous secondary organic aerosol mass. The consideration of size-resolved aqueous phase chemistry shows only slight effects on the chemical model output. Finally, the enhanced model was applied for case studies connected to the field experiment HCCT-2010. For the first time, an aqueous phase mechanism with the complexity of C3.0RED was applied in 3‑D chemistry transport simulations. Interesting spatial effects of real clouds on e.g., tropospheric oxidants and inorganic mass have been studied. The comparison of the model output with available measurements revealed many agreements and also interesting disagreements, which need further investigations

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Janardhanan, Vinod. « A detailed approach to model transport, heterogeneous chemistry, and electrochemistry in solid-oxide fuel cells ». Karlsruhe : Univ.-Verl. Karlsruhe, 2007. http://d-nb.info/986289124/34.

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Labrador, Lorenzo. « Sensitivity of tropospheric chemistry to the source of NOx from lightning simulations with the global 3D chemistry transport model MATCH-MPIC / ». [S.l.] : [s.n.], 2005. http://deposit.ddb.de/cgi-bin/dokserv?idn=97690277X.

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Ibikunle, Olatunde Idris. « Modelling Chlorine Transport in Temperate Soils ». Thesis, Linköping University, Department of Water and Environmental Studies, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-9524.

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Microbes have been suggested to have a strong impact on the transportation of chlorine in soils. There are speculations about environmental factors limiting microbial effect on chlorine movement and retention. For this study, a numerical hydrochemical model was built to describe microbial transformation of chlorine in a laboratory lysimeter experiment. Undisturbed soil cores used to set-up the experiment were collected from a coniferous forest soil in southeast Sweden. The lysimeters were modelled in groups depending on their different water and chloride treatments. Microbial transformation of chlorine was better described under high water residence times and high chloride loads compared to low water residence times and low chloride loads. Microbial activity was also shown to properly account for a sudden shift from net-chlorine retention to net chlorine release in most of the lysimeters. Oxygen proved to be very important in accounting for the short-term shift from chloride retention to release in all the lysimeters. Model outcome revealed that 0.02– 0.10 mg Cl- could be available per day in a coniferous soil depending on season and other soil conditions. This study shows that modeling enable a better understanding of chlorine biogeochemistry. It also confirms the speculated importance of microbial activities on chloride availability in soils.

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Jöckel, Patrick. « Cosmogenic 14 CO as tracer for atmospheric chemistry and transport ». [S.l. : s.n.], 2001. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB8986380.

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Labrador, Lorenzo J. « Sensitivity of tropospheric chemistry to the source of NO x from lightning sensitivity simulations with the global 3D chemistry model for atmospheric transport and chemistry MATCH-MPIC / ». [S.l. : s.n.], 2005. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB12168034.

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13

Wei, Chao. « Modeling the effects of heterogeneous reactions on atmospheric chemistry and aerosol properties ». Diss., University of Iowa, 2010. https://ir.uiowa.edu/etd/903.

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In this thesis, a new aerosol module is developed for the STEM model (the Sulfur Transport and dEposition Model) to better understand the chemical aging of dust during long range transport and assess the impact of heterogeneous reactions on tropospheric chemistry. The new aerosol module is verified and first applied in a box model, and then coupled into the 3-Dimentional STEM model. In the new aerosol model, a non-equilibrium (dynamic or kinetic) approach to treat gas-to-particular conversion is employed to replace the equilibrium method in STEM model. Meanwhile, a new numerical method solving the aerosol dynamics equation is introduced into the dynamic aerosol model for its improved computational efficiency and high accuracy. Compared with the equilibrium method, the new dynamic approach is found to provide better results on predicating the different hygroscopicity and chemical aging patterns as a function of size. The current modeling study also takes advantage of new findings from laboratory experiments about heterogeneous reactions on mineral oxides and dust particles, in order to consider the complexity of surface chemistry (such as surface saturation, coating and relative humidity). Modeling results show that the impacts of mineralogy and relative humidity on heterogeneous reactions are significant and should be considered in atmospheric chemistry modeling with first priority. Finally, the upgraded 3-D STEM model is utilized to explore the observations from the Intercontinental Chemical Transport Experiment - Phase B (INTEX-B). The new dynamic approach for gas-to-particular conversion and RH-dependent heterogeneous uptake of HNO3 improve the model performance in term of aerosol predictions under different conditions. It is shown that these improvements change the modeled nitrate and sulfate concentrations, but also modify their size distributions significantly.

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Asadishad, Bahareh. « Transport and survival of bacteria in model aquatic environments : role of water chemistry, surface geochemistry, and temperature ». Thesis, McGill University, 2014. http://digitool.Library.McGill.CA:80/R/?func=dbin-jump-full&object_id=121366.

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The occurrence of microbial pathogens in drinking water sources is recognized as a significant threat to public health. A better understanding of the key processes governing the fate of microbial pathogens in groundwater aquifers can help mitigate the risk of drinking water contamination. The attachment of pathogens to aquifer surfaces and the inactivation of attached and suspended pathogens are key processes that attenuate the concentration of viable pathogens in potable water supplies. Although substantial research effort has been aimed at elucidating the role of various physical, chemical and biological factors on the inactivation rate of microbes suspended in the aqueous phase, our understanding of microbe inactivation when attached to grain surfaces is limited. Thus, the first objective of this work was to develop a fluorescence-based experimental technique for evaluating the inactivation kinetics of bacteria adhered onto a surface in an aqueous environment. The technique was sensitive enough to distinguish between the inactivation kinetics of different representative bacteria attached to either a negatively or a positively charged surface. The new method was then used to characterize bacterial inactivation kinetics when attached to environmentally relevant surface chemistries such as metal oxides over a broad range of groundwater chemistries. X-ray photoelectron spectroscopy (XPS) characterization of bacterial-surface bonding was used to interpret inactivation behavior. It was observed that attachment of cells to metal-oxide surfaces can lead to formation of covalent bonds, specifically O- and C-metal bonds, between the cell and the surface, resulting in reduced bacterial viability (i.e., cell membrane integrity). Surface and near-surface soils in cold climate regions experience low temperature and freeze-thaw (FT) conditions in the winter. Microorganisms that are of concern to groundwater quality may have the potential to survive low temperature and FT in the soil and aqueous environments. Although there is a large body of literature on the survival of pathogenic bacteria at different environmental conditions, little is known about their transport in groundwater environments in low temperatures and after FT. Thus, in the second part of the project, the effect of cold temperature and repeated FT on survival, survival strategies such as motility and biofilm formation, and virulence of selected Gram-negative and Gram-positive bacteria was investigated. The adhesion properties and transport of bacteria exposed to FT were studied using quartz crystal microbalance with dissipation monitoring (QCM-D) and water saturated sand-packed columns. The expression levels of different genes encoding synthesis of flagellin, extracellular matrix production, and virulence factors were measured using quantitative reverse transcription polymerase chain reaction (qRT-PCR). Our findings demonstrate that bacteria exhibited greater retention onto sand grains after exposure to FT. Moreover, bacteria tend to survive for longer periods of time and may become more virulent at low temperature in higher ionic strength waters thereby posing a potential threat to drinking water supplies.
L'apparition d'agents pathogènes microbiens dans les sources d'eau potable est reconnu comme une menace importante pour la santé publique. Une meilleure compréhension des processus fondamentaux qui régissent le sort des pathogènes microbiens dans les aquifères d'eau souterraine peut contribuer à atténuer le risque de contamination de l'eau potable. L'attachement des agents pathogènes aux surfaces des nappes phréatiques et leur inactivation lorsqu'ils sont attachés et suspendus, sont les processus clés qui atténuent la concentration des pathogènes viables dans l'approvisionnement en eau potable. Bien qu'un effort substantiel de recherche ait été réalisé, visant à élucider le rôle de divers facteurs physiques, chimiques et biologiques sur le taux d'inactivation des microbes en suspension dans la phase aqueuse, notre compréhension de l'inactivation du microbe lorsqu'il est attaché à la surface des grains est limitée. Ainsi, le premier objectif de ce travail était de développer une technique expérimentale basée sur la fluorescence pour évaluer la cinétique d'inactivation de bactéries collées sur une surface dans un environnement aqueux. La technique est suffisamment sensible pour faire la distinction entre la cinétique d'inactivation de différentes bactéries représentatives, montées soit sur une surface chargée négativement ou positivement. La nouvelle méthode a ensuite été utilisée pour caractériser la cinétique d'inactivation bactérienne lorsqu'elle est reliée à la chimie de surface environnementale telle que les oxydes métalliques et ceci sur une large gamme de produits chimiques des eaux souterraines. La caractérisation de la liaison bactérienne de surface par spectroscopie photoélectronique X (XPS) a été utilisée pour interpréter le comportement de l'inactivation. Il a été observé que l'attachement des cellules aux surfaces métal-oxyde peut conduire à la formation de liaisons covalentes, plus précisément des liaisons O- et C-métal, entre la cellule et la surface, ce qui entraîne une réduction de la viabilité bactérienne (i.e. une perte de l'intégrité de la membrane cellulaire).Dans les régions à climat froid, les sols de surface ou proches de la surface subissent de basses températures et des périodes de gel-dégel (GD). Les micro-organismes qui sont des sources de préoccupation pour la qualité des eaux souterraines peuvent avoir le potentiel de survivre à basses températures et aux périodes de GD, dans le sol et les milieux aqueux. Bien qu'il existe une littérature abondante sur la survie des bactéries pathogènes à différentes conditions environnementales, on possède peu d'informations au sujet de leur transport dans les environnements d'eau souterraine à des températures basses et après GD. Ainsi, dans la deuxième partie du projet, l'effet de la température froide et l'effet des périodes GD répétés ont été étudiés sur les stratégies de survie telles que la mobilité et la formation de biofilms ainsi que la virulence des bactéries sélectionnées à Gram négatif et Gram positif . Les propriétés d'adhérence et le transport des bactéries exposées à des périodes de GD ont été étudiés à l'aide d'une microbalance à cristal de quartz avec mesure de la dissipation (QCM-D) et de l'eau contenue dans des colonnes saturées de sable. Les niveaux d'expression des différents gènes codant pour la synthèse de la flagelline, la production de la matrice extracellulaire et des facteurs de virulence ont été mesurés en utilisant la transcription par réaction en chaîne par polymérase inverse quantitative (qRT-PCR). Nos résultats démontrent que les bactéries présentent une plus grande rétention sur les grains de sable après l'exposition aux périodes de GD. En outre, les bactéries ont tendance à survivre pendant de longues périodes de temps et peuvent devenir plus virulent à basse température dans des eaux à plus grande force ionique posant ainsi une menace potentielle pour l'eau potable.

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Janardhanan, Vinod [Verfasser]. « A detailed approach to model transport, heterogeneous chemistry, and electrochemistry in solid-oxide fuel cells / von Vinod Janardhanan ». Karlsruhe : Univ.-Verl. Karlsruhe, 2007. http://d-nb.info/986289124/34.

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16

Bleßmann, Daniela. « Der Einfluss der Dynamik auf die stratosphärische Ozonvariabilität über der Arktis im Frühwinter ». Phd thesis, Universität Potsdam, 2010. http://opus.kobv.de/ubp/volltexte/2011/5139/.

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Der frühwinterliche Ozongehalt ist ein Indikator für den Ozongehalt im Spätwinter/Frühjahr. Jedoch weist dieser aufgrund von Absinkprozessen, chemisch bedingten Ozonabbau und Wellenaktivität von Jahr zu Jahr starke Schwankungen auf. Die vorliegende Arbeit zeigt, dass diese Variabilität weitestgehend auf dynamische Prozesse während der Wirbelbildungsphase des arktischen Polarwirbels zurückgeht. Ferner wird der bisher noch ausstehende Zusammenhang zwischen dem früh- und spätwinterlichen Ozongehalt bezüglich Dynamik und Chemie aufgezeigt. Für die Untersuchung des Zusammenhangs zwischen der im Polarwirbel eingeschlossenen Luftmassenzusammensetzung und Ozonmenge wurden Beobachtungsdaten von Satellitenmessinstrumenten und Ozonsonden sowie Modellsimulationen des Lagrangschen Chemie/Transportmodells ATLAS verwandt. Die über die Fläche (45–75°N) und Zeit (August-November) gemittelte Vertikalkomponente des Eliassen-Palm-Flussvektors durch die 100hPa-Fläche zeigt eine Verbindung zwischen der frühwinterlichen wirbelinneren Luftmassenzusammensetzung und der Wirbelbildungsphase auf. Diese ist jedoch nur für die untere Stratosphäre gültig, da die Vertikalkomponente die sich innerhalb der Stratosphäre ändernden Wellenausbreitungsbedingungen nicht erfasst. Für eine verbesserte Höhendarstellung des Signals wurde eine neue integrale auf der Wellenamplitude und dem Charney-Drazin-Kriterium basierende Größe deﬁniert. Diese neue Größe verbindet die Wellenaktivität während der Wirbelbildungsphase sowohl mit der Luftmassenzusammensetzung im Polarwirbel als auch mit der Ozonverteilung über die Breite. Eine verstärkte Wellenaktivität führt zu mehr Luft aus niedrigeren ozonreichen Breiten im Polarwirbel. Aber im Herbst und Frühwinter zerstören chemische Prozesse, die das Ozon ins Gleichgewicht bringen, die interannuale wirbelinnere Ozonvariablität, die durch dynamische Prozesse während der arktischen Polarwirbelbildungsphase hervorgerufen wird. Eine Analyse in Hinblick auf den Fortbestand einer dynamisch induzierten Ozonanomalie bis in den Mittwinter ermöglicht eine Abschätzung des Einﬂusses dieser dynamischen Prozesse auf den arktischen Ozongehalt. Zu diesem Zweck wurden für den Winter 1999–2000 Modellläufe mit dem Lagrangesche Chemie/Transportmodell ATLAS gerechnet, die detaillierte Informationen über den Erhalt der künstlichen Ozonvariabilität hinsichtlich Zeit, Höhe und Breite liefern. Zusammengefasst, besteht die dynamisch induzierte Ozonvariabilität während der Wirbelbildungsphase länger im Inneren als im Äußeren des Polarwirbels und verliert oberhalb von 750K potentieller Temperatur ihre signifikante Wirkung auf die mittwinterliche Ozonvariabilität. In darunterliegenden Höhenbereichen ist der Anteil an der ursprünglichen Störung groß, bis zu 90% auf der 450K. Innerhalb dieses Höhenbereiches üben die dynamischen Prozesse während der Wirbelbildungsphase einen entscheidenden Einﬂuss auf den Ozongehalt im Mittwinter aus.
The ozone amount in early winter provides an indication of the ozone amount in late winter/early spring. The early winter amount is highly variable from year to year due to modification by subsidence, chemical loss and wave activity. This thesis shows that this variability is mainly caused by the dynamics during the Arctic polar vortex formation. Furthermore, it explains the still missing link between early and late winter ozone amount due to dynamics and chemistry. Observational ozone data from satellite based instruments, ozone probes and simulations are used for the investigation of the connection between the composition of the air and the ozone enclosed in the polar vortex. The simulations are calculated with the Lagrangian chemistry/transport model ATLAS. The over area (45–75°N) and time (August-November) averaged vertical component of the Eliassen-Palm flux at 100hPa points to a link between the early winter composition of the air enclosed in the polar vortex and the vortex formation phase. This is only valid for the lower stratosphere, because the component does not satisfy changing conditions for wave propagation throughout the stratosphere by itself. Due to this deficit a new integral quantity based on wave amplitude and properties of the Charney-Drazin criterion is defined to achieve an improvement with height. This new quantity connects the wave activity during vortex formation to the composition of air inside the vortex as well as the distribution of ozone over latitude. An enhanced wave activity leads to a higher proportion of ozone rich air from lower latitudes inside the polar vortex. But chemistry in autumn and early winter removes the interannual variability in the amount of ozone enclosed in the vortex induced by dynamical processes during the formation phase of the Artic polar vortex because ozone relaxes towards equilibrium. An estimation of how relevant these variable dynamical processes are for the Arctic winter ozone abundances is obtained by analysing which fraction of dynamically induced anomalies in ozone persists until mid winter. Model runs with the Lagrangian Chemistry-Transport-Model ATLAS for the winter 1999–2000 are used to assess the fate of ozone anomalies artificially introduced during the vortex formation phase. These runs provide detailed information about the persistence of the induced ozone variability over time, height and latitude. Overall, dynamically induced ozone variability from the vortex formation phase survives longer inside the polar vortex compared to outside and can not significantly contribute to mid-winter variability at levels above 750K potential temperature level. At lower levels increasingly larger fractions of the initial perturbation survive, reaching 90% at 450K potential temperature level. In this vertical range dynamical processes during the vortex formation phase are crucial for the ozone abundance in mid-winter.

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Pederzoli, Anna. « The application of an Eulerian chemical and transport model (CMAQ) at fine scale resolution to the UK ». Thesis, University of Edinburgh, 2008. http://hdl.handle.net/1842/3127.

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Present-day numerical air quality models are considered essential tools for predicting future air pollutant concentrations and depositions, contributing to the development of new effective strategies for the control and the reduction of pollutant emissions. They simulate concentrations and depositions of pollutants on a wide range of scales (global, national, urban scale) and they are used for identifying critical areas, integrating measurements and achieving a deeper scientific understanding of the physical and chemical processes involving air pollutants in the atmosphere. The use of comprehensive air quality models started in the late 1970s and since then their development has increased rapidly, hand in hand with the rapid increase in computational resources. Today more and more complex and computationally expensive numerical models are available to the scientific community. One of these tools is the Community Multi-Scale Air Quality System (CMAQ), developed in the 1990s by the US Environmental Protection Agency (EPA) and currently widely applied across the world for air pollution studies. This work focuses on the application of CMAQ to the United Kingdom, for estimating concentrations and depositions of acidifying pollutants (NOX, NHX, SOX) on a national scale. The work is divided into seven chapters, the first one describing the main issues related to the emission and dispersion in the atmosphere of acidifying species. It also includes a brief overview of the main international policies signed in the last thirty years in order to reduce the problem of acidification in Europe, as well as a brief description of some models mentioned in this thesis. The second one describes the main features of CMAQ and addresses some issues such as the use of a nesting process for achieving temporally and spatially resolved boundary concentrations, and the implementation of the model on parallel machines, essential for reducing the simulation computing time. It also describes how this study is part of a wider context, which includes the application of CMAQ in the United Kingdom by other users with different scientific purposes (aerosols processes, air quality in the urban area of London, contribution of UK power stations to concentrations and depositions etc.). The third part of the thesis focuses on the application and evaluation over the United Kingdom of the 5th Generation Mesoscale Model MM5, used for providing 3D meteorological input fields to CMAQ. This study was performed assuming that an accurate representation of depositions and concentrations of chemical species cannot be achieved without a good estimate of the meteorological parameters involved in most of the atmospheric processes (transport, photochemistry, aerosol processes, cloud processes etc.). The fourth part of the thesis describes the preliminary implementation of the Sparse Matrix Operational Kernel Emission System (SMOKE) in the United Kingdom. The processor provides input emissions to CMAQ. The use of SMOKE is usually avoided in CMAQ applications of outside America, and CMAQ input emission files are prepared by the application of other software. The reason is that the model requires radical changes for being applied outside Northern and Central America. Some of these changes have been made in this study such as the adaptation of the European emission inventory EMEP and the UK National Inventory NAEI to the modelling system for point and area sources, the introduction of new European emission temporal profiles in substitution of the American ones and the introduction of new geographical references for the spatial allocation of emissions. In the fifth chapter the results of CMAQ application over the UK are discussed. The study focuses on NOX, SO2, NH3 and + 4 NH . Maps of concentration are presented and modelled data are compared to measurements from two different air quality networks in the UK. An analysis of the performance of CMAQ over the UK is also performed. In the final chapter an annual inter-comparison between CMAQ and the Lagrangian transport model FRAME is carried out. Maps of annual wet deposition fluxes of NHX, NOY and SOX for year 1999 are presented. The results of both models are compared to one another and they are also compared to values from the UK official data set CBED. Finally, the last chapter suggests the work that has to be done in the future with CMAQ and it summarizes the conclusions.

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Hoppe, Charlotte Marinke [Verfasser]. « A Lagrangian transport core for the simulation of stratospheric trace species in a Chemistry Climate Model / Charlotte Marinke Hoppe ». Wuppertal : Universitätsbibliothek Wuppertal, 2014. http://d-nb.info/1062997387/34.

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Doege, Martin C. [Verfasser], Joachim [Akademischer Betreuer] Saur, Michael [Akademischer Betreuer] Kerschgens et Guy [Akademischer Betreuer] Brasseur. « A 3–D Chemistry Transport Model for Titan’s Thermosphere / Martin C. Doege. Gutachter : Joachim Saur ; Michael Kerschgens ; Guy Brasseur ». Köln : Universitäts- und Stadtbibliothek Köln, 2011. http://d-nb.info/1038168724/34.

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20

Garcia, Menendez Fernando. « High-resolution three-dimensional plume modeling with Eulerian atmospheric chemistry and transport models ». Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50264.

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Eulerian chemical transport models are extensively used to steer environmental policy, forecast air quality and study atmospheric processes. However, the ability of these models to simulate concentrated atmospheric plumes, including fire-related smoke, may be limited. Wildland fires are important sources of air pollutants and can significantly affect air quality. Emissions released in wildfires and prescribed burns have been known to substantially increase the air pollution burden at urban locations across large regions. Air quality forecasts generated with numerical models can provide valuable information to environmental regulators and land managers about the potential impacts of fires. Eulerian models present an attractive framework to simulate the transport and transformation of fire emissions. Still, the limitations inherent to chemical transport models when applied to replicate smoke plumes must be identified and well understood to adequately interpret results and further improve the models' predictive skills. Here, a modeling framework centered on the Community Multiscale Air Quality modeling system (CMAQ) is used to simulate several fire episodes that occurred in the Southeastern U.S. and investigate the sensitivity of fine particulate matter concentration predictions to various model inputs and parameters. Significant sources of uncertainty in the model are identified and discussed, including the spatiotemporal allocation of fire emissions and meteorological drivers. In addition, special attention is given to model grid resolution. Adaptive grid modeling is explored as a strategy to simulate fire-related plumes. An adaptive version of CMAQ, capable of dynamically restructuring the grid on which solution fields are estimated and providing refinement at the regions where accuracy is most dependent on resolution, is presented. The fully adaptive three-dimensional modeling technique can be applied to reach unprecedented levels of grid resolution and provide insight into plume dynamics unattainable with static grid models. Through this work the capability of current chemical transport models to replicate fire-related air quality impacts is evaluated, key research needs to achieve effective simulations are identified, and numerical tools designed to improve model performance are developed.

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Zeng, Tao. « Three-Dimensional Model Analysis of Tropospheric Photochemical Processes in the Arctic and Northern Mid_Latitudes ». Diss., Georgia Institute of Technology, 2005. http://hdl.handle.net/1853/7648.

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Halogen-driven ozone and nonmethane hydrocarbon losses in springtime Arctic boundary layer are investigated using a regional chemical transport model (CTM). Surface observation of O3 at Alert and Barrow and aircraft observations of O3 and hydrocarbons during the TOPSE experiment from February to May in 2000 are analyzed. We prescribe halogen radical distributions based on GOME BrO observations and calculated or observed other halogen radical to BrO ratios. GOME BrO shows an apparent anti-correlation with surface temperature over high BrO regions. At its peak, area of simulated near-surface O3 depletions (O3 LT 20ppbv) covers GT 50% of the north high latitudes. Model simulated O3 losses are in agreement with surface and aircraft O3 observations. Simulation of halogen distributions are constrained using aircraft hydrocarbon measurements. We find the currently chemical mechanism overestimate the Cl/BrO ratios. The model can reproduce the observed halogen loss of NMHCs using the empirical Cl/BrO ratios. We find that the hydrocarbon loss is not as sensitive to the prescribed boundary layer height of halogen as that of O3, therefore producing a more robust measure for evaluating satellite column measurement. Tropospheric tracer transport and chemical oxidation processes are examined on the basis of the observations at northern mid-high latitudes and over the tropical Pacific and the corresponding global 3D CTM (GEOS-CHEM) simulations. The correlation between propane and ethane/propane ratio is employed using a finite mixing model to examine the mixing in addition to the OH oxidations. At northern mid-high latitudes the model agrees with the observations before March. The model appears to overestimate the transport from lower to middle latitudes and the horizontal transport and mixing at high latitudes in May. Over the tropical Pacific the model reproduces the observed two-branch slope values reflecting an underestimate of continental convective transport at northern mid-latitudes and an overestimate of latitudinal transport into the tropics. Inverse modeling using the subsets of observed and simulated data is more reliable by reducing (systematic) biases introduced by systematic model transport model transport errors. On the basis of this subset we find the model underestimates the emissions of ethane and propane by 14 5%.

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Stemmler, Irene. « The role of the ocean in global cycling of persistent organic contaminants refinement and application of a global multicompartment chemistry transport model ». Berlin Heidelberg Springer, 2009. http://d-nb.info/996662642/04.

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Walker, Blandine Marie-Jeanne Benedicte Denise. « Impact of computational methods on tracer inter-relations in atmospheric chemistry and transport models ». Thesis, University of Cambridge, 2004. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.615850.

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Fredin, Kristofer. « Studies of Charge Transport Processes in Dye-sensitized Solar Cells ». Doctoral thesis, KTH, Kemi, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4430.

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Dye-sensitized solar cells (DSCs) have attained considerable attention during the last decade because of the potential of becoming a low cost alternative to silicon based solar cells. Although efficiencies exceeding 10% in full sunlight have been presented, major improvements of the system are however limited. Electron transport is one of the processes in the cell and is of major importance for the overall performance. It is further a complex process because the transport medium is a mesoporous film and the pores are completely filled by an electrolyte with high ionic strength, resulting in electron-ion interactions. Therefore, present models describing electron transport include simplifications, which limit the practical use, in terms of improving the DSC, because the included model parameters usually have an effective nature. This thesis focuses in particular on the influence of the mesoporous film on electron transport and also on the influence of electron-ion interactions. In order to model diffusion, which is assumed to be the transport process for electrons in the DSC, Brownian motion simulations were performed and spatial restrictions, representing the influence of the mesoporous film, were introduced by using representative models for the structure. The simulations revealed that the diffusion coefficient is approximately half the value for electrons and ions in mesoporous systems. To study the influence of ions, a simulation model was constructed in where electric fields were calculated with respect to the net charge densities, resulting from the different charge carrier distributions. The simulations showed that electron transport is highly dependent on the nature of the ions, supporting an ambipolar diffusion transport model. Experimentally, it was found that the transport process is dependent on the wavelength of the incident light; we found that the extracted current was composed of two components for green light illumination, one fast and one slow. The slow component showed similar trends as the normal current. Also we found that the transport coefficient scaled linearly with film thickness for a fixed current, which questions diffusion as transport process. Other experiments, investigating various effects in the DSC, such as the effect of different cations in the electrolyte, are also presented.
QC 20100708

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Gong, Rulan. « Mixing-controlled reactive transport in connected heterogeneous domains ». Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/50365.

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Reactive transport models are essential tools for predicting contaminant fate and transport in the subsurface and for designing effective remediation strategies. Sound understanding of subsurface mixing in heterogeneous porous media is the key for the realistic modeling of reactive transport. This dissertation aims to investigate the extent of mixing and improve upscaling effective macroscopic models for mixing-controlled reactive transport in connected heterogeneous formations, which usually exhibit strongly anomalous transport behavior. In this research, a novel approach is developed for an accurate geostatistical characterization of connected heterogeneous formations transformed from Gaussian random fields. Numerical experiments are conducted in such heterogeneous fields with different connectivity to investigate the performance of macroscopic mean transport models for simulating mixing-controlled reactive transport. Results show that good characterization of anomalous transport of a conservative tracer does not necessarily mean that the models may characterize mixing well and that, consequently, it is questionable that the models capable of characterizing anomalous transport behavior of a conservative tracer are appropriate for simulating mixing-controlled reactive transport. In connected heterogeneous fields with large hydraulic conductivity variances, macroscopic mean models ignoring concentration variations yield good prediction, while in fields with intermediate conductivity variances, the models must consider both the mean concentration and concentration variations, which are very difficult to evaluate both theoretically and experimentally. An innovative and practical approach is developed by combining mean conservative and reactive breakthrough curves for estimating concentration variations, which can be subsequently used by variance transport models for prediction. Furthermore, a new macroscopic framework based on the dual-permeability conceptualization is developed for describing both mean and concentration variation for mixing-controlled reactive transport. The developed approach and models are validated by numerical and laboratory visualization experiments. In particular, the new dual-permeability model demonstrates significant improvement for simulating mixing-controlled reactive transport in heterogeneous media with intermediate conductivity variances. Overall, results, approaches and models from this dissertation advance the understanding of subsurface mixing in anomalous transport and significantly improve the predictive ability for modeling mixing-controlled reactive transport in connected heterogeneous media.

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Badia, i. Moragas Alba. « Implementation, development and evaluation of the gas-phase chemistry within the Global/Regional NMMB/BSC Chemical Transport Model (NMMB/BSC-CTM) ». Doctoral thesis, Universitat Politècnica de Catalunya, 2014. http://hdl.handle.net/10803/284886.

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Air pollution is a serious issue that affects human health, the environment and the climate at levels from local to global scales. The main processes that affect air pollution levels are: emissions, chemistry, transport and deposition. Air quality models (AQMs) are mathematical tools that describe relevant physicochemical processes and quantify concentrations of air pollutants. Therefore, AQMs can be used to develop and detail measures taken to reduce air quality problems. Several AQMs are currently used and they have undergone a rapid evolution in recent years. Computer capacity has increased during the last decade enabling us to use higher spatial resolutions and more complex parameterizations schemes that resolve more complex atmospheric processes. Moreover, previous research has shown that the feedbacks between meteorology and chemistry are important in the context of many research applications. Therefore, this increase in computing power allows accurately simulate those feedbacks (online modelling). Online models are becoming more used in the atmospheric community. The NMMB/BSC Chemical Transport Model (NMMB/BSC-CTM) is being developed through an ongoing team effort at the Earth Sciences Department of the Barcelona Supercomputing Center (BSC). The main motivation for this thesis is to contribute in the development of a unified fully coupled chemical weather prediction system able to solve gas-aerosol-meteorology interactions within a wide range of scales on local to global domains that can be used in both operational and research applications. In this sense, the focus in this Ph.D. has been on the development and evaluation of the tropospheric gas-phase chemistry within the online Global / Regional atmospheric model NMMB/BSC-CTM. With the meteorological core NMMB as the starting point, different parameterizations of several atmospheric chemistry processes such as dry deposition, photolysis, wet deposition, gas-phase chemistry, and stratospheric ozone handling have been reviewed, implemented and evaluated during this Ph.D. thesis. A complete spatial, temporal and vertical model evaluation of the relevant chemical species using different observational data has been performed in this Ph.D. thesis. Observational data has included ground-monitoring stations, ozonesondes, satellite data, climatologies and, aircraft campaigns. This is the first time that the gas-phase chemistry of the NMMB/BSC-CTM has been evaluated on a regional and global scales over a full year. Concerning the model evaluation in the regional scale, we had the opportunity to participate in the Air Quality Model Evaluation International Initiative (AQMEII) Phase2 which aims to intercompare online coupled regional-scale models over North America and Europe. In this sense, we were participating in this initiative in the European runs with NMMB/BSC-CTM model. The model evaluations have shown a good agreement with observations. Overall, the model performance corresponds to state-of-the-art regional and global AQMs.
La contaminació de l’aire és un problema greu que afecta la salut humana i el medi ambient, tant a escala local com global. Els principals processos que concerneixen els nivells de contaminació de l’aire són les emissions, la química, el transport i la deposició. Els Models de Qualitat de l’Aire (AQMS) són eines matemàtiques que descriuen aquests processos fisicoquímics i quantifiquen les concentracions de contaminants de l’aire. Per tant, els AQMS es poden utilitzar per desenvolupar i detallar les mesures preses per reduir la mala qualitat de l’aire. Actualment, es fan servir diversos AQMS i aquests darrers anys han evolucionat molt ràpidament. La capacitat de la computació ha augmentat durant l’última dècada, i això ha fet possible una resolució espacial més bona i uns esquemes de parametritzacions més complexos que resolen més processos atmosfèrics. D’una altra banda, la investigació ha demostrat que els feedbacks entre la meteorologia i la química són certament importants en moltes aplicacions de recerca. Per tant, l’augment de la potència de càlcul permet simular acuradament aquests feedbacks (modelizació online). Els models online són cada vegada més utilitzats en la comunitat atmosfèrica. El NMMB/BSC Chemical Transport Model (NMMB/BSC-CTM) es desenvolupa gràcies a un esforç d’equip al Departament de Ciències de la Terra del Barcelona Supercomputing Center (BSC). La principal motivació d’aquesta tesi és contribuir al desenvolupament i a l’avaluació d’un sistema de predicció unificat que sigui capaç de resoldre les interaccions gas-aerosolmeteorologia dins un ampli rang d’escales, des de dominis locals a globals, i que pugui ser utilitzat tant en aplicacions operatives com d’investigació. En aquest sentit, el principal objectiu d’aquesta tesi doctoral és el desenvolupament i l’avaluació de la química troposfèrica en fase gasosa del model online global/regional NMMB/BSC-CTM. Utilitzant el nucli meteorològic NMMB com a punt de partida, diverses parametritzacions de processos químics atmosfèrics com ara la deposició seca, la fotòlisi, la química dels núvol, la química en fase gasosa i l’intercanvi d’ozó entre estratosfera i troposfera han estat revisats, implementats i avaluats durant aquesta tesi doctoral. S’ha dut a terme una avaluació completa a nivell espacial, temporal i vertical de les espècies químiques més rellevants mitjançant diverses observacions a escala global i regional. Aquestes observacions inclouen estacions a nivell de superfície, ozonosondes, dades de satèl.lit, climatologies i campanyes d’aeronaus. És la primera vegada que la química en fase gasosa de l’NMMB/BSC-CTM s’avalua a escala global i regional durant un any complet. Respecte l’evaluació del model a nivell regional, vam tenir l’oportunitat de participar en el projecte de l’Air Quality Model Evaluation International Initiative (AQMEII) Phase2. L’objectiu principal d’aquest projecte és la intercomparació de models online a escala regional sobre l’Amèrica del Nord i Europa. El nostre grup va participar en aquesta iniciativa sobre el domini europeu utilitzant el model NMMB/BSC-CTM. L’avaluació del model mostra una bona avinença amb les observacions. En general, els resultats del model es corresponen amb l’estat de l’art dels AQMS a escala regional i global.

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Vieno, Massimo. « The use of an atmospheric chemistry-transport model (FRAME) over the UK and the development of its numerical and physical schemes ». Thesis, University of Edinburgh, 2005. http://hdl.handle.net/1842/13160.

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The relatively long runtime (days) of the FRAME model (Fine Resolution Atmospheric Multi-pollutant Exchange) was a limitation for using the model as a policymaker’s tool. Introducing a new and faster numerical scheme (Finite Volume Method) reduced the runtime by a factor of ~36. The FRAME model is now capable of performing 100 runs in 3 days. Introducing high-stack point sources in the emissions inventory led the FRAME model to overestimate sulphur concentrations in areas near strong point sources. The missing process was the plume rise of high-stack emissions which improved surface sulphur concentrations in those areas. The low-level emissions injection height has also been improved introducing a specific sector emission height (i.e. NOx emissions from cars at 1 m and ammonia emissions from housed livestock at 3 m) giving a better performance in predicting ammonia and oxidised nitrogen surface concentrations. The FRAME model used a wind dataset derived from Jones (1981). This dataset uses the geostrophic wind rose and has an unusually high frequency of winds from a northerly direction. A different approach was chosen and a new wind dataset has been derived from radiosonde measurements from various stations across the FRAME domain. The new wind dataset enhanced the export of pollutants with an associated reduced deposition within the FRAME domain. Validation of the FRAME model was made carrying out a comparison between observations from various measurement networks, for surface concentrations and wet deposition and model prediction. A detailed analysis of model versus observations was made focusing on how the model is representative of an entire grid square (5 x 5 km²) whereas observation sites are more representative of the land-use type in which they are located.

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Gaubert, B., H. M. Worden, A. F. J. Arellano, L. K. Emmons, S. Tilmes, J. Barré, Alonso S. Martinez et al. « Chemical Feedback From Decreasing Carbon Monoxide Emissions ». AMER GEOPHYSICAL UNION, 2017. http://hdl.handle.net/10150/626068.

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Understanding changes in the burden and growth rate of atmospheric methane (CH4) has been the focus of several recent studies but still lacks scientific consensus. Here we investigate the role of decreasing anthropogenic carbon monoxide (CO) emissions since 2002 on hydroxyl radical (OH) sinks and tropospheric CH4 loss. We quantify this impact by contrasting two model simulations for 2002-2013: (1) a Measurement of the Pollution in the Troposphere (MOPITT) CO reanalysis and (2) a Control-Run without CO assimilation. These simulations are performed with the Community Atmosphere Model with Chemistry of the Community Earth System Model fully coupled chemistry climate model with prescribed CH4 surface concentrations. The assimilation of MOPITT observations constrains the global CO burden, which significantly decreased over this period by similar to 20%. We find that this decrease results to (a) increase in CO chemical production, (b) higher CH4 oxidation by OH, and (c) similar to 8% shorter CH4 lifetime. We elucidate this coupling by a surrogate mechanism for CO-OH-CH4 that is quantified from the full chemistry simulations.

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Octaviani, Mega [Verfasser]. « Investigation of atmospheric transport and chemistry of semivolatile organic pollutants using earth system models / Mega Octaviani ». Mainz : Universitätsbibliothek Mainz, 2018. http://d-nb.info/117328186X/34.

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Pei, Hongxia. « Bead Modeling of Transport Properties of Macromolecules in Free Solution and in a Gel ». Digital Archive @ GSU, 2010. http://digitalarchive.gsu.edu/chemistry_diss/49.

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On the bead modeling methodology, or BMM, a macromolecule is modeled as a rigid, non-overlapping bead array with arbitrary radii. The BMM approach was pioneered by Kirkwood and coworkers (Kirkwood, J.G., Macromolecules, E.P. Auer (Ed.), Gordon and Breach, New York, 1967; Kirkwood, J.G., Riseman, J., J. Chem. Phys., 1948, 16, 565) and applied to such transport properties as diffusion, sedimentation, and viscosity. With the availability of computers, a number of investigators extended the work to account for the detailed shape of biomolecules in the 1970s. A principle objective of my research has been to apply the BMM approach to more complex transport phenomena such as transport in a gel, electrophoresis (free solution and in a gel), and also transport in more complex media (such as the viscosity of alkanes and benzene). Variables considered by the BMM include the number of beads (N), the radii of the beads, net charge and charge distribution, conformations, salt type, and salt concentration. The BMM has been extended to: (1) account for the existence of a gel; (2) characterize the charge and secondary structure of macromolecules; (3) account more accurately for hydrodynamic interaction (remove the orientationnal preaveraging approximation of hydrodynamic interaction); (4) study the effect of ion relaxation for particles in arbitrary size, shape, and charge; (5) consider the salt dependence of electrokinetic properties; (6) account for the formation of possible complex between guest ions and BGE ions. We also did diffusion constant measurement by NMR for amino acids and short peptides in 10%D2O-90% H2O at room temperature and applied to our modeling study by BMM.

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Schrödner, Roland [Verfasser], Eberhard [Akademischer Betreuer] Renner, Eberhard [Gutachter] Renner, Ralf [Akademischer Betreuer] Wolke, Andreas [Akademischer Betreuer] Tilgner et Nadine [Gutachter] Chaumerliac. « Modeling the tropospheric multiphase aerosol-cloud processing using the 3-D chemistry transport model COSMO-MUSCAT / Roland Schrödner ; Gutachter : Eberhard Renner, Nadine Chaumerliac ; Eberhard Renner, Ralf Wolke, Andreas Tilgner ». Leipzig : Universitätsbibliothek Leipzig, 2016. http://d-nb.info/1240398093/34.

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Pardon, Gaspard. « From Macro to Nano : Electrokinetic Transport and Surface Control ». Doctoral thesis, KTH, Mikro- och nanosystemteknik, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-144994.

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Today, the growing and aging population, and the rise of new global threats on human health puts an increasing demand on the healthcare system and calls for preventive actions. To make existing medical treatments more efficient and widely accessible and to prevent the emergence of new threats such as drug-resistant bacteria, improved diagnostic technologies are needed. Potential solutions to address these medical challenges could come from the development of novel lab-on-chip (LoC) for point-of-care (PoC) diagnostics. At the same time, the increasing demand for sustainable energy calls for the development of novel approaches for energy conversion and storage systems (ECS), to which micro- and nanotechnologies could also contribute. This thesis has for objective to contribute to these developments and presents the results of interdisciplinary research at the crossing of three disciplines of physics and engineering: electrokinetic transport in fluids, manufacturing of micro- and nanofluidic systems, and surface control and modification. By combining knowledge from each of these disciplines, novel solutions and functionalities were developed at the macro-, micro- and nanoscale, towards applications in PoC diagnostics and ECS systems. At the macroscale, electrokinetic transport was applied to the development of a novel PoC sampler for the efficient capture of exhaled breath aerosol onto a microfluidic platform. At the microscale, several methods for polymer micromanufacturing and surface modification were developed. Using direct photolithography in off-stoichiometry thiol-ene (OSTE) polymers, a novel manufacturing method for mold-free rapid prototyping of microfluidic devices was developed. An investigation of the photolithography of OSTE polymers revealed that a novel photopatterning mechanism arises from the off-stoichiometric polymer formulation. Using photografting on OSTE surfaces, a novel surface modification method was developed for the photopatterning of the surface energy. Finally, a novel method was developed for single-step microstructuring and micropatterning of surface energy, using a molecular self-alignment process resulting in spontaneous mimicking, in the replica, of the surface energy of the mold. At the nanoscale, several solutions for the study of electrokinetic transport toward selective biofiltration and energy conversion were developed. A novel, comprehensive model was developed for electrostatic gating of the electrokinetic transport in nanofluidics. A novel method for the manufacturing of electrostatically-gated nanofluidic membranes was developed, using atomic layer deposition (ALD) in deep anodic alumina oxide (AAO) nanopores. Finally, a preliminary investigation of the nanopatterning of OSTE polymers was performed for the manufacturing of polymer nanofluidic devices.

QC 20140509

Rappid
NanoGate
Norosensor

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Gonzalez-Pena, Omar Israel. « Mass Transport Enhancement in Copper Electrodeposition due to Gas Co-Evolution ». Case Western Reserve University School of Graduate Studies / OhioLINK, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=case1439826379.

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BALZARINI, ALESSANDRA. « Implementing the wrf-chem modeling system to investigate the interactions between air quality and meteorology ». Doctoral thesis, Università degli Studi di Milano-Bicocca, 2014. http://hdl.handle.net/10281/83292.

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Air quality managers seek to protect public health through control policies and more stringent air quality standards for both short and long term situations (Jacob and Winner, 2009). As a result megacities has been shown a significant decrease in concentrations of primary pollutants (e.g. nitrogen oxides, sulphur dioxide, carbon monoxide, volatile organic compounds and heavy metal) over the last decades and they will certainly continue to decrease in the future as a result of energy choices and social and economic concerns. On the contrary, secondary pollutants, such as ozone and particulate matter, have revealed a fewer reduction in air concentrations despite a striking decrease in the emission trend of their precursors. The goal of this study is to build a comprehensive modeling environment in order to explore the main problems related to the representation of air pollution events, especially in high-emissive areas (e.g. Italy and the Po valley), thus reducing the uncertainties in air quality simulations by improving the model reconstruction of meteorological processes through the state-of-the-art air quality and meteorological model WRF-Chem.

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Modi, Sweta. « The Critical Role of Mechanism-Based Models for Understanding and Predicting Liposomal Drug Loading, Binding and Release Kinetics ». UKnowledge, 2013. http://uknowledge.uky.edu/pharmacy_etds/19.

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Liposomal delivery systems hold considerable promise for improvement of cancer therapy provided that critical formulation design criteria can be met. The main objective of the current project was to enable quality by design in the formulation of liposomal delivery systems by developing comprehensive, mechanism-based mathematical models of drug loading, binding and release kinetics that take into account not only the therapeutic requirement but the physicochemical properties of the drug, the bilayer membrane, and the intraliposomal microenvironment. Membrane binding of the drug affects both drug loading and release from liposomes. The influence of bilayer composition and phase structure on the partitioning behavior of a model non-polar drug, dexamethasone, and its water soluble prodrug, dexamethasone phosphate, was evaluated. Consequently, a quantitative dependence of the partition coefficient on the free surface area of the bilayer, a property related to acyl chain ordering, was noted. The efficacy of liposomal formulations is critically dependent on the drug release rates from liposomes. However, various formulation efforts to design optimal release rates are futile without a validated characterization method. The pitfalls of the commonly used dynamic dialysis method for determination of apparent release kinetics from nanoparticles were highlighted along with the experimental and mathematical approaches to overcome them. The value of using mechanism-based models to obtain the actual rate constant for nanoparticle release was demonstrated. A novel method to improve liposomal loading of poorly soluble ionizable drugs using supersaturated drug solutions was developed using the model drug AR-67 (7-t-butyldimethylsilyl-10-hydroxycamptothecin), a poorly soluble camptothecin analogue. Enhanced loading with a drug to lipid ratio of 0.17 was achieved and the rate and extent of loading was explained by a mathematical model that took into account the chemical equilibria inside and outside the vesicles and the transport kinetics of various permeable species across the lipid bilayer and the dialysis membrane. Tunable liposomal release kinetics would be highly desirable to meet the varying therapeutic requirements. A large range of liposome release half-lives from 1 hr to 892 hr were obtained by modulation of intraliposomal pH and lipid composition using dexamethasone phosphate as a model ionizable drug. The mathematical models developed were successful in accounting for the change in apparent permeability with change in intraliposomal pH and bilayer free surface area. This work demonstrates the critical role of mechanism-based models in design of liposomal formulations.

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Coopmann, Olivier. « Vers une meilleure assimilation des observations satellitaires infrarouges par le couplage des modèles météorologique et chimique ». Thesis, Toulouse 3, 2019. http://www.theses.fr/2019TOU30303.

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Le sondeur infrarouge hyperspectral IASI (Interféromètre Atmosphérique de Sondage Infrarouge) est l'instrument qui fournit le plus d'observations satellitaires au modèle de Prévision Numérique du Temps (PNT) ARPEGE (Action de Recherche Petite Échelle Grande Échelle) à Météo-France. Ce capteur a été développé conjointement entre le CNES (Centre National d'Études Spatiales) et EUMETSAT (European Organisation for the Exploitation of Meteorological Satellites) et est embarqué à bord des satellites défilants Metop-A, B et C. L'assimilation de ces observations requiert l'utilisation d'un Modèle de Transfert Radiatif (MTR) qui s'appelle RTTOV à Météo-France. Ce dernier utilise une connaissance a priori de l'état thermodynamique et chimique de l'atmosphère le plus probable pour simuler les observations IASI. À Météo-France, les champs d'ébauche thermodynamiques proviennent d'une prévision à courte échéance fournie par ARPEGE. Les ébauches de la composition chimique de l'atmosphère sont issues d'un unique profil vertical de référence pour chaque espèce chimique fourni par RTTOV. Cette approximation a un impact important sur la qualité des simulations et l'utilisation des observations satellitaires infrarouges pour la PNT. Les Modèles de Chimie Transport (MCT) sont capables de fournir des prévisions de la composition chimique de l'atmosphère. À Météo-France, ce MCT s'appelle MOCAGE. Ce travail de thèse propose une méthode permettant une meilleure assimilation des observations satellitaires infrarouges par un couplage des modèles météorologique et chimique. La première partie du travail consiste à évaluer la sensibilité des observations infrarouges à la chimie atmosphérique. Pour cela nous avons participé à la campagne de mesure APOGEE (Atmospheric Profiles Of GreenhousE gasEs) qui nous a permis de mesurer des profils in situ de CO2, CH4 et O3. Ces données ont été utilisées à la fois pour valider la qualité de nos simulations et comme données de vérification pour évaluer les prévisions de composition chimique atmosphérique issus de MCT. Nous avons par la suite encadré deux stagiaires de Master 1 pour réaliser une climatologie évolutive de CO2 afin d'améliorer l'utilisation des observations satellitaires infrarouges. De ces études, il ressort que la qualité des simulations dépend de la précision de l'ébauche chimique utilisée et que le constituant chimique ayant l'impact le plus important sur les simulations est l'ozone. La suite du travail de thèse s'est donc articulée autour de l'ozone. Une première étape a consisté à préparer l'assimilation de canaux IASI sensibles à l'ozone. [...]
The Infrared Atmospheric Sounding Interferometer (IASI) is the instrument that provides the most satellite observations to the ARPEGE (Action de Recherche Petite Échelle Grande Scale) Numerical Weather Prediction (NWP) model at Météo-France. This sensor was developed jointly by CNES (Centre National d'Études Spatiales) and EUMETSAT (European Organisation for the Exploitation of Meteorological Satellites) and is carried on board the Metop-A, B and C polar orbiting satellites. The assimilation of these observations requires the use of a Radiative Transfer Model (RTM) called RTTOV at Météo-France. The latter uses an a priori knowledge of the most likely thermodynamic and chemical state of the atmosphere to simulate IASI observations. At Meteo-France, the background thermodynamic fields come from a short-term forecast provided by ARPEGE but the information on the chemical composition of the atmosphere comes from a single vertical reference profile for each chemical species, provided by RTTOV. However, this approximation has a significant impact on the quality of simulations and the use of infrared satellite observations for NWP. Chemistry Transport Models (CTM) are able to provide forecasts of the chemical composition of the atmosphere. At Météo-France, this CTM is called MOCAGE. This thesis therefore proposes a method toward a better assimilation of infrared satellite observations by coupling meteorological and chemical models. The first part of the work was to evaluate the sensitivity of infrared observations to some atmospheric compounds. To do so, we participated in the APOGEE (Atmospheric Profiles Of GreenhousE gases) measurement campaign, which enabled us to measure in situ profiles of CO2, CH4 and O3. These data were used both to validate the quality of our simulations and as verification data to assess atmospheric chemical composition derived from CTM. We then supervised two Master 1 trainees to carry out an evolving climatology of CO2 in order to improve the use of infrared satellite observations. From these studies, it appears that the quality of the simulations depends on the accuracy of the chemical information used and the chemical component with the greatest impact on the simulations is ozone. Thus, the rest of the thesis work was therefore focused on ozone. A first step was to prepare the assimilation of ozone-sensitive IASI channels. This work has shown both that the use of realistic ozone information from a CTM can better simulate ozone-sensitive observations and provide additional information, simultaneously improving temperature, humidity and ozone analyses [Coopmann et al., 2018]. [...]

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Gokgoz, Kilic Sinem. « Dynamic fugacity modeling in environmental systems ». Diss., Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/22557.

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Thesis (M. S.)--Civil and Environmental Engineering, Georgia Institute of Technology, 2008.
Committee Chair: Aral, Mustafa; Committee Member: Guan, Jiabao; Committee Member: Pavlostathis, Spyros; Committee Member: Uzer, Turgay; Committee Member: Yiacoumi, Sotira.

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Kim, Hyoseob. « Three dimensional sediment transport model ». Thesis, University of Liverpool, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.359035.

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Senthilkumar, B. « One dimensional pollutant transport model ». Thesis, Virginia Polytechnic Institute and State University, 1986. http://hdl.handle.net/10919/91152.

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This thesis presents the development of a numerical model for one-dimensional pollutant transport in a porous medium. A computer program POLUTE1D has been developed. The numerical model is based on the flow and mass transport equations and the finite element method has been used for its formulation. The problem involves unsaturated flow and convective dispersive transport of a contaminant species. A literature survey on the evaluation of the dispersion coefficient is included. A waste disposal dump site is analysed as a one-dimensional problem by using this model. The effect of the liner thickness, the liner permeability, the ponding head and the initial condition of the porous domain on the spread of the contaminant is studied. Conclusions are presented based on a parametric study.
M. Eng.

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Levett, Philip Charles. « New electron transport inhibitors ». Thesis, University of Nottingham, 1993. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.357948.

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Lau, Pui Sze. « Influence of membrane chemistry on transport property / ». View Abstract or Full-Text, 2002. http://library.ust.hk/cgi/db/thesis.pl?CENG%202002%20LAUP.

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Chen, Chun-An. « Function and cellular transport of iron chemistry ». Connect to this title online, 2004. http://rave.ohiolink.edu/etdc/view?acc%5Fnum=osu1092775070.

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Thesis (Ph. D.)--Ohio State University, 2004.
Document formatted into pages. Includes bibliographical references. Abstract available online via OhioLINK's ETD Center; full text release delayed at author's request until 2005 Aug. 18.

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Ruiz-Diaz, J. E. « Fast ion transport in solids ». Thesis, University of Oxford, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.355773.

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Worboys, M. R. « Ionic transport in polyether electrolytes ». Thesis, University of Kent, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.353186.

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Aho, Yousef, et Jong Johannes de. « Validation of a Public Transport Model ». Thesis, KTH, Optimeringslära och systemteori, 2020. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-277045.

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During 2018, the Public Transport Administration (Trafikförvaltningen) in the Stockholm region spent approximately 2.2 billion SEK on new infrastructure investments related to the public transport system, many of which were based on their public transport models. The previously used method for validating these models has lacked scientific rigour, efficiency and a systematic approach, which has led to uncertainty in decision making. Furthermore, few scientific studies have been conducted to develop validation methodologies for large-scale models, such as public transport models. For these reasons, a scientific validation methodology for public transport models has been developed in this thesis. This validation methodology has been applied on the 2014 route assignment model used by Trafikförvaltningen, for the transport modes bus, commuter train and local tram. In the developed validation methodology, the selected validation metrics called MAPE, %RMSE and R^2 are used to compare link loads from a route assignment model with observed link loads from an Automatic Passenger Counting (APC) system. To obtain an overview of the performance of the route assignment model, eight different scenarios are set, based on whether the validation metrics meet acceptable thresholds or not. In the application of the developed validation methodology, the average link loads for the morning rush have been validated. To adjust the developed validation methodology to system-specific factors and to set acceptable metric thresholds, discussions with model practitioners have taken place. The validation has been performed on both lines and links, and for bus entire line number series have been validated as well. The validation results show that commuter train meets the set threshold values in a higher proportion than bus and local tram do. However, Trafikförvaltningen is recommended to further calibrate the route assignment model in order to achieve a better model performance. The developed validation methodology can be used for validation of public transport models, and can in combination with model calibration be used in an iterative process to fine-tune model parameters for optimising validation results. Finally, a number of recommendations are proposed for Trafikförvaltningen to increase the efficiency and quality of the validation process, such as synchronising model data with the observed data.
Under 2018 spenderade Trafikförvaltningen ungefär 2,2 miljarder kronor på nya infrastrukturinvesteringar för kollektivtrafiksystemet i Stockholm, varav många av dessa baserades på deras kollektivtrafikmodeller. Den tidigare metoden för att valideras dessa modeller har saknat gedigen vetenskaplig grund, effektivitet och ett systematiskt tillvägagångssätt, vilket lett till osäkerhet gällande investeringsbeslut. Dessutom har få vetenskapliga studier genomförts för att ta fram valideringsmetodologier för storskaliga modeller, såsom kollektivtrafikmodeller. Av dessa skäl har en vetenskaplig valideringsmetodologi för kollektivtrafikmodeller tagits fram i detta examensarbete. Denna valideringsmetodologi har tillämpats på Trafikförvaltningens 2014 års nätutläggningsmodell, för trafikslagen buss, pendeltåg och spårväg. I den framtagna valideringsmetodologin har de valda valideringsmåtten vid namn MAPE, %RMSE och R^2 använts för att jämföra länkbelastningar från en nätutläggningsmodell med observerade länkbelastningar från ett Automatisk Trafikanträkning-system (ATR). För att ge en översikt över modellens precision har åtta scenarios satts baserat på om valideringsmåtten godkänns eller inte enligt tröskelvärden. I tillämpningen av den framtagna valideringsmetodologin har de genomsnittliga länkbelastningarna för morgonens rusningstrafik validerats. För att justera den framtagna valideringsmetodologin efter systemspecifika faktorer och för att sätta godkända tröskelvärden för valideringsmåtten, har diskussioner med trafikanalytiker hållits. Valideringen har utförts både på linjer och länkar, och för buss har även hela linjeserier validerats. Valideringsresultaten för pendeltåg har en högre andel godkända mätningar än buss och spårväg. Trafikförvaltningen rekommenderas dock att kalibrera nätutläggningsmodellen ytterligare för att uppnå ett bättre resultat. Den framtagna valideringsmetodologin kan användas för valideringar av kollektivtrafikmodeller, och kan i kombination med modellkalibrering användas i en iterativ process för att finjustera modellparametrar och därmed optimera valideringsresultaten. Slutligen föreslås ett antal rekommendationer för Trafikförvaltningen för att öka effektiviteten och kvaliteten på valideringsprocessen, till exempel att synkronisera modelldata med observerad data.

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Kollipara, Vijaya Kumar. « Model for Energy Transport in Nanofluids ». Available to subscribers only, 2008. http://proquest.umi.com/pqdweb?did=1674101461&sid=6&Fmt=2&clientId=1509&RQT=309&VName=PQD.

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Mitchell, Sarah Louise. « Coupling transport and chemistry : numerics, analysis and applications ». Thesis, University of Bath, 2003. https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.760842.

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Li, Jingwei. « Studies of Iron Sulfur Cluster Maturation and Transport ». The Ohio State University, 2015. http://rave.ohiolink.edu/etdc/view?acc_num=osu1429695967.

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Husain, Altaf. « Dynamic transport on humid silica rods ». Thesis, Royal Holloway, University of London, 1995. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.338846.

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Johnson, Brian W. « Ion transport through protective polymer coatings ». Thesis, University of Newcastle Upon Tyne, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.293683.

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Thèses sur le sujet « Chemistry and transport model »

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