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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
41

Extension and application of a tropospheric aqueous phase chemical mechanism (CAPRAM) for aerosol and cloud models / Erweiterung und Anwendung eines troposphärischen Flüssigphasenchemiemechanismus (CAPRAM) für Aerosol- und Wolkenmodelle

Bräuer, Peter 19 October 2015 (has links) (PDF)
The ubiquitous abundance of organic compounds in natural and anthorpogenically influenced eco-systems has put these compounds into the focus of atmospheric research. Organic compounds have an impact on air quality, climate, and human health. Moreover, they affect particle growth, secondary organic aerosol (SOA) formation, and the global radiation budget by altering particle properties. To investigate the multiphase chemistry of organic compounds and interactions with the aqueous phase in the troposphere, modelling can provide a useful tool. The oxidation of larger organic molecules to the final product CO2 can involve a huge number of intermediate compounds and tens of thousands of reactions. Therefore, the creation of explicit mechanisms relies on automated mechanism construction. Estimation methods for the prediction of the kinetic data needed to describe the degradation of these intermediates are inevitable due to the infeasibility of an experimental determination of all necessary data. Current aqueous phase descriptions of organic chemistry lag behind the gas phase descriptions in atmospheric chemical mechanisms despite its importance for the multiphase chemistry of organic compounds. In this dissertation, the gas phase mechanism Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) has been advanced by a protocol for the description of the oxidation of organic compounds in the aqueous phase. Therefore, a database with kinetic data of 465 aqueous phase hydroxyl radical and 129 aqueous phase nitrate radical reactions with organic compounds has been compiled and evaluated. The database was used to evaluate currently available estimation methods for the prediction of aqueous phase kinetic data of reactions of organic compounds. Among the investigated methods were correlations of gas and aqueous kinetic data, kinetic data of homologous series of various compound classes, reactivity comparisons of inorganic radical oxidants, Evans-Polanyi-type correlations, and structure-activity relationships (SARs). Evans-Polanyi-type correlations have been improved for the purpose of automated mechanism self-generation of mechanisms with large organic molecules. A protocol has been designed based on SARs for hydroxyl radical reactions and the improved Evans-Polanyi-type correlations for nitrate radical reactions with organic compounds. The protocol was assessed in a series of critical sensitivity studies, where uncertainties of critical parameters were investigated. The advanced multiphase generator GECKO-A was used to generate mechanisms, which were applied in box model studies and validated against two sets of aerosol chamber experiments. Experiments differed by the initial compounds used (hexane and trimethylbenzene) and the experimental conditions (UV-C lights off/on and additional in-situ hydroxyl radical source no/yes). Reasonable to good agreement of the modelled and experimental results was achieved in these studies. Finally, GECKO-A was used to create two new CAPRAM version, where, for the first time, branchingratios for different reaction pathways were introduced and the chemistry of compounds with up to four carbon atoms has been extended. The most detailed mechanism comprises 4174 compounds and 7145 processes. Detailed investigations were performed under real tropospheric conditions in urban and remote continental environments. Model results showed significant improvements, especially in regard to the formation of organic aerosol mass. Detailed investigations of concentration-time profiles and chemical fluxes refined the current knowledge of the multiphase processing of organic compounds in the troposphere, but also pointed at current limitations of the generator protocol, the mechanisms created, and current understanding of aqueous phase processes of organic compounds. / Das zahlreiche Vorkommen organischer Verbindungen in natürlichen und anthropogen beeinflussten Ökosystemen hat diese Verbindungen in den Fokus der Atmosphärenforschung gerückt. Organische Verbindungen beeinträchtigen die Luftqualität, die menschliche Gesundheit und das Klima. Weiterhin werden Partikelwachstum und -eigenschaften, sekundäre organische Partikelbildung und dadurch der globale Strahlungshaushalt durch sie beeinflusst. Um die troposphärische Multiphasenchemie organischer Verbindungen und Wechselwirkungen mit der Flüssigphase zu untersuchen, sind Modellstudien hilfreich. Die Oxidation großer organischer Moleküle führt zu einer Vielzahl an Zwischenprodukten. Der Abbau erfolgt in unzähligen Reaktionen bis hin zum Endprodukt CO2. Bei der Entwicklung expliziter Mechanismen muss deshalb für diese Verbindungen auf computergestützte, automatisierte Methoden zurückgegriffen werden. Abschätzungsmethoden für die Vorhersage kinetischer Daten zur Beschreibung des Abbaus der Zwischenprodukte sind unabdingbar, da eine experimentelle Bestimmung aller benötigten Daten nicht realisierbar ist. Die derzeitige Beschreibung der Flüssigphasenchemie unterliegt deutlich den Beschreibungen der Gasphase in atmosphärischen Chemiemechanismen trotz deren Relevanz für die Multiphasenchemie. In dieser Arbeit wurde der Gasphasenmechanismusgenerator GECKO-A (“Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere”) um ein Protokoll zur Oxidation organischer Verbindungen in der Flüssigphase erweitert. Dazu wurde eine Datenbank mit kinetischen Daten von 465 Hydroxylradikal- und 129 Nitratradikalreaktionen mit organischen Verbindungen angelegt und evaluiert. Mit Hilfe der Datenbank wurden derzeitige Abschätzungsmethoden für die Vorhersage kinetischer Daten von Flüssigphasenreaktionen organischer Verbindungen evaluiert. Die untersuchten Methoden beinhalteten Korrelationen kinetischer Daten aus Gas- und Flüssigphase, homologer Reihen verschiedener Stoffklassen, Reaktivitätsvergleiche, Evans-Polanyi-Korrelationen und Struktur-Reaktivitätsbeziehungen. Für die Mechanismusgenerierung großer organischer Moleküle wurden die Evans-Polanyi-Korrelationen in dieser Arbeit weiterentwickelt. Es wurde ein Protokol für die Mechanismusgenerierung entwickelt, das auf Struktur-Reaktivitätsbeziehungen bei Reaktionen von organischen Verbindungen mit OH-Radikalen und auf den erweiterten Evans-Polanyi-Korrelationen bei NO3-Radikalreaktionen beruht. Das Protokoll wurde umfangreich in einer Reihe von Sensitivitätsstudien getestet, um Unsicherheiten kritischer Parameter abzuschätzen. Der erweiterte Multiphasengenerator GECKO-A wurde dazu verwendet, neue Mechanismen zu generieren, die in Boxmodellstudien gegen Aerosolkammerexperimente evaluiert wurden. Die Experimentreihen unterschieden sich sowohl in der betrachteten Ausgangssubstanz (Hexan und Trimethylbenzen) und dem Experimentaufbau (ohne oder mit UV-C-Photolyse und ohne oder mit zusätzlicher partikulärer Hydroxylradikalquelle). Bei den Experimenten konnte eine zufriedenstellende bis gute Übereinstimmung der experimentellen und Modellergebnisse erreicht werden. Weiterhin wurde GECKO-A verwendet, um zwei neue CAPRAM-Versionen mit bis zu 4174 Verbindungen und 7145 Prozessen zu generieren. Erstmals wurden Verzweigungsverhältnisse in CAPRAM eingeführt. Außerdem wurde die Chemie organischer Verbindungen mit bis zu vier Kohlenstoffatomen erweitert. Umfangreiche Untersuchungen unter realistischen troposphärischen Bedingungen in urbanen und ländlichen Gebieten haben deutliche Verbesserungen der erweiterten Mechanismen besonders in Bezug auf Massenzuwachs des organischen Aerosolanteils gezeigt. Das Verständnis der organischen Multiphasenchemie konnte durch detaillierte Untersuchungen zu den Konzentrations-Zeit-Profilen und chemischen Flüssen vertieft werden, aber auch gegenwärtige Limitierungen des Generators, der erzeugten Mechanismen und unseres Verständnisses für Flüssigphasenprozesse organischer Verbindungen aufgezeigt werden.
42

Εξωτερικά-εξαρτώμενα στοχαστικά συναρτησιακά μοντέλα : μέθοδοι εκτίμησης & εφαρμογή στη διάγνωση βλαβών / Externally dependent functional models: estimation methods & application to fault diagnosis

Σακελλαρίου, Ιωάννης 25 June 2007 (has links)
Ο στόχος της παρούσας διατριβής είναι η ανάπτυξη μιας νέας κλάσης εξωτερικά εξαρτώμενων στοχαστικών συναρτησιακών μοντέλων για την αναγνώριση (identification) δυναμικών συστημάτων που παρουσιάζουν πολλαπλά σημεία λειτουργίας, τα οποία καθορίζονται από μετρήσιμη εξωτερική μεταβλητή (όπως για παράδειγμα, η θερμοκρασία, η υγρασία, κ.λ.π.). Επιπλέον, στόχος είναι η ανάπτυξη καινοτόμου μεθοδολογίας διάγνωσης (ανίχνευσης, προσδιορισμού και εκτίμησης) βλαβών σε δυναμικά συστήματα βάσει των στοχαστικών συναρτησιακών μοντέλων. Η διατριβή αρχικά πραγματεύεται την ανάπτυξη κατάλληλης μεθοδολογίας που αντιμετωπίζει τα επιμέρους προβλήματα της ανίχνευσης, του προσδιορισμού και της εκτίμησης βλαβών στη σύνθετη περίπτωση όπου η κατασκευή διεγείρεται υπό σεισμική διέγερση. Η αποτίμηση της μεθόδου αποτέλεσε και το έναυσμα για τη διαμόρφωση καινοτόμου μεθοδολογίας, η οποία βασίζεται σε μια νέα κλάση εξωτερικά εξαρτώμενων στοχαστικών συναρτησιακών μοντέλων. Τα μοντέλα αυτά έχουν την ικανότητα να αναπαριστούν, με μεγάλη ακρίβεια, μια κατασκευή για συγκεκριμένο τύπο βλάβης και συνεχές εύρος μεγεθών, χρησιμοποιώντας μοναδική μαθηματική αναπαράσταση παραμετροποιημένη ως προς το μέγεθος της βλάβης. Επισημαίνεται ότι τέτοιου τύπου συναρτησιακά μοντέλα δεν αναφέρονται στην βιβλιογραφία. Οι πιο συγγενείς οικογένειες μοντέλων προέρχονται από τις επιστήμες της στατιστικής και της οικονομετρίας, οι οποίες όμως δεν παρουσιάζουν συναρτησιακή μορφή και δεν μπορούν να καλύψουν συνεχή εύρη τιμών. Εξαιτίας αυτού του γεγονότος στη συνέχεια της διατριβής ορίζεται η νέα κλάση εξωτερικά εξαρτώμενων στοχαστικών Συναρτησιακών (F) μοντέλων Αυτοπαλινδρόμησης (AR) με Εξωγενή (X) είσοδο, των οποίων οι παράμετροι και η διασπορά του θορύβου είναι συναρτήσεις μετρήσιμης εξωτερικής μεταβλητής. Αυτή η συναρτησιακή εξάρτηση δίνει τη σημαντική ικανότητα στη νέα κλάση μοντέλων να μπορούν να χρησιμοποιηθούν: α) για τη δυναμική αναγνώριση συστημάτων με πολλαπλά σημεία λειτουργίας που καθορίζονται από μετρήσιμη εξωτερική μεταβλητή και, β) για την ανίχνευση, τον προσδιορισμό και την εκτίμηση βλαβών σε στοχαστικά δυναμικά συστήματα όπου η εξωτερική μεταβλητή είναι το μέγεθος της βλάβης. Επιπλέον, για τα μοντέλα αυτά αναπτύσσονται κατάλληλες μέθοδοι εκτίμησης των οποίων τα χαρακτηριστικά μελετώνται, και η αποτίμηση τους πραγματοποιείται μέσω προσομοιώσεων Monte Carlo. Στη συνέχεια ορίζεται η νέα κλάση εξωτερικά εξαρτώμενων στοχαστικών Συναρτησιακών (F) μοντέλων Αυτοπαλινδρόμησης (AR) και Κινητού Μέσου Όρου (ΜΑ) με Εξωγενή (X) είσοδο των οποίων επίσης οι παράμετροι και η διασπορά του θορύβου εκφράζονται ως συναρτήσεις μετρήσιμης εξωτερικής μεταβλητής. Τα μοντέλα FARΜΑX προσφέρουν επιπλέον ευελιξία σε σχέση με τα μοντέλα FARX εξαιτίας της εισαγωγής του πολυωνύμου ΜΑ. Για τα μοντέλα αυτά αναπτύσσονται επίσης κατάλληλες μεθοδολογίες εκτίμησης που βασίζονται στη μέγιστη πιθανοφάνεια και στην αρχή του σφάλματος πρόβλεψης. Επιπλέον, διαμορφώνονται δύο ακόμη μέθοδοι εκτίμησης που βασίζονται στην ελαχιστοποίηση του σφάλματος πρόβλεψης μέσω διαδοχικών γραμμικών σταδίων, οι οποίες παρουσιάζουν κάποια πρακτικά πλεονεκτήματα σε σχέση με τις προηγούμενες, μπορούν να συνδυαστούν με αυτές, αλλά απαιτούν την ανάπτυξη κατάλληλης άλγεβρας για τα μοντέλα FARΜΑX. Επίσης, μελετώνται ζητήματα όπως η συνέπεια και η ασυμπτωτική κατανομή της εκτιμήτριας σφάλματος πρόβλεψης. Η αποτίμηση όλων των μεθόδων εκτίμησης πραγματοποιείται μέσω προσομοιώσεων Monte Carlo. Τέλος, στα πλαίσια της παρούσας διατριβής αναπτύσσεται καινοτόμος μεθοδολογία ανίχνευσης, προσδιορισμού και εκτίμησης βλαβών σε δυναμικά συστήματα, η οποία βασίζεται στις νέες κλάσεις στοχαστικών συναρτησιακών μοντέλων των προηγούμενων κεφαλαίων. Η αποτίμηση της μεθοδολογίας πραγματοποιείται μέσω πειραματικής εφαρμογής σε διεθνές πρότυπο σκελετού αεροσκάφους υπό κλίμακα, όπου επιτυγχάνει με μεγάλη ακρίβεια, ανίχνευση, προσδιορισμό και εκτίμηση όλων των τύπων και μεγεθών βλάβης και επιπλέον ξεπερνά δυσκολίες που αντιμετωπίζουν άλλες τεχνικές της βιβλιογραφίας. / The aim of the present dissertation is the development of a new class of externally dependent stochastic functional models for the identification of dynamical systems under multiple operating conditions, which are defined by an external measurable variable (i.e. temperature, humidity, etc). The development of a novel methodology for fault diagnosis (fault detection, identification and estimation) in dynamical systems based upon the stochastic functional models is also an additional aim. The development of a proper method for fault detection, identification and estimation in structures under earthquake excitation is initially achieved. The method’s assessment was the motivation for the development of a novel methodology, which is based upon a new class of externally dependent stochastic functional models. These models are capable of accurately representing a structure for a certain type of fault in a continuous range of magnitudes by using a single mathematical representation parameterized in terms of the fault magnitude. It is noticed that such models are not referred in the literature until now. The most related families of models are found in sciences of statistics and econometrics. These models are mathematical representations without functional form and they are incapable of covering continuous ranges of values. Due to this fact, the new class of externally dependent stochastic Functional (F) AutoRegressive (AR) with eXogenous (X) excitation models, with parameters and innovations variance expressed as functions of a measurable external variable, is defined in the sequel of the dissertation. This functional dependence offers to the new class of models the important advantage of being used for: a) the identification of dynamical systems under multiple operating conditions which are defined by an external measurable variable and, b) fault detection, identification and estimation in stochastic dynamical systems where the external variable is the fault magnitude. Proper methods for FARX estimation are also developed and studied and their assessment is achieved via Monte Carlo simulations. In the following, the new class of externally dependent stochastic Functional (F) AutoRegressive (AR) Moving Average (MA) with eXogenous (X) excitation models, with parameters and innovations variance expressed as functions of a measurable external variable, is defined. The FARMAX models offer extra flexibility due to the MA part. Proper methods for FARMAX estimation, which are based upon the Maximum Likelihood and the Prediction Error principles, are also developed. Two further estimation methods are also formulated which are based upon minimization of the prediction error via successive linear stages. These methods offer some practical advantages comparing with the previous methods, they can be combined with the latter but they require the development of a proper algebra for FARMAX models. Additionally, the consistency and the asymptotic distribution of the prediction error estimator are considered. The assessment of all estimation methods is achieved via Monte Carlo simulations. In the last part of the dissertation a novel methodology for fault detection, identification and estimation in dynamical systems, which is based upon the new class of stochastic functional models of the previous chapters, is developed. The methodology’s assessment is accomplished via an experimental application in a prototype scale aircraft skeleton structure, where it achieves accurate fault detection, identification and estimation of several kinds and magnitudes of faults and also overcomes difficulties that are referred by other methods.
43

Förbättrad tidsuppskattning för IT-projekt

Safa, Amir, Dehmer, Linus January 2010 (has links)
Det finns olika strategier och många olika metoder inom strategierna för att tidsuppskatta ett IT-projekt. Dessa strategier och metoder skiljer sig mer eller mindre åt och många gånger har företag egna metoder för tidsuppskattning. Dessa strategier och metoder har samma syfte, vilket är att göra så noggranna tidsuppskattningar som möjligt för att undvika försenade projekt. Examensarbetets syfte är att visa på hur LexiConsult AB kan förbättra sina tidsuppskattningar av inkommande IT-projekt genom att följa studiens rekommendationer, vilket leder till bättre tidsuppskattningar och nöjdare kunder. Undersökningen har utförts genom en litteraturstudie, där genomgång av de olika delarna inom IT-projekt skett. Det teoretiska kapitlet ligger senare till grund för den empiriska undersökning som utförts på företaget vilket ger insikt och perspektiv i hur företaget arbetar med sina projekt. Teorin visade att en bra tidsuppskattningsmetod inkluderar alla delarna i ett projekt och att dessa måste genomgås innan en bra tidsuppskattningsmetod kan tas fram. Det komplexa ämnet tidsuppskattning har gjort att en deduktiv ansats har valts för arbetet, där utgångspunkten ligger i teorin. Den djupa teorigenomgång som har utförts av författarna avspeglar sig i den kvalitativa forskningsmetod som valts för studien där syftet med metoden är att få djupare kunskap genom analyser och tolkningar i teori och verklighet. Författarna har försöktsäkerställa examensarbetets kvalité genom att beakta det insamlade materialets validitet, reliabilitet och relevans. De analyser som genomförs i arbetet där LexiConsults arbetssätt analyseras mot den teori som har genomgåtts leder till ett flertal rekommendationer i slutsatsen av arbetet. Företagets brister i informationsstruktur leder till rekommendationer om införandet av en databas med kategorier av de projekt företaget utför. Vikten av bra kravspecifikationer inom tidsuppskattning leder i slutsatsen till en förbättrad kravspecifikation med uppdelning av de olika faserna i projektet med tidsuppskattning och kommentarer på varje del. Vikten av bra uppföljning av projekt framhävs och rekommendationer ges till en uppföljningsmall, vilket resulterar i designen till en sådan. Företagets arbetsmetoder och historik tas tillvara och en analogisk tidsuppskattningsmetod rekommenderas för framtida projekts tidsuppskattningar. Den analogiska metodens nackdelar förbättras genom tillämpandet av den nya kravspecifikationen där projekt delas i olika faser och tidsuppskattas separat enligt mikrostrategin inom tidsuppskattningar. Uppföljningsdokumentet samt den nya kravspecifikationen och den nya informationsstrukturen kommer enligt studiens slutsats att leda till flera positiva förändringar inom företaget. De nya förändringarna tillför större ansvar för den enskilde i projekt, bättre kunskapsdelning i företaget där erfarenhetsmässig kunskap kommer att ligga till grund för nya tidsuppskattningar, bättre beslutsunderlag för konsultchef samt för kund att lättare följa upp företagets tidsuppskattningar och hitta svagheter.Det finns olika strategier och många olika metoder inom strategierna för att tidsuppskatta ett IT-projekt. Dessa strategier och metoder skiljer sig mer eller mindre åt och många gånger har företag egna metoder för tidsuppskattning. Dessa strategier och metoder har samma syfte, vilket är att göra så noggranna tidsuppskattningar som möjligt för att undvika försenade projekt. Examensarbetets syfte är att visa på hur LexiConsult AB kan förbättra sina tidsuppskattningar av inkommande IT-projekt genom att följa studiens rekommendationer, vilket leder till bättre tidsuppskattningar och nöjdare kunder. Undersökningen har utförts genom en litteraturstudie, där genomgång av de olika delarna inom IT-projekt skett. Det teoretiska kapitlet ligger senare till grund för den empiriska undersökning som utförts på företaget vilket ger insikt och perspektiv i hur företaget arbetar med sina projekt. Teorin visade att en bra tidsuppskattningsmetod inkluderar alla delarna i ett projekt och att dessa måste genomgås innan en bra tidsuppskattningsmetod kan tas fram.Det komplexa ämnet tidsuppskattning har gjort att en deduktiv ansats har valts för arbetet, där utgångspunkten ligger i teorin. Den djupa teorigenomgång som har utförts av författarna avspeglar sig i den kvalitativa forskningsmetod som valts för studien där syftet med metoden är att få djupare kunskap genom analyser och tolkningar i teori och verklighet. Författarna har försöktsäkerställa examensarbetets kvalité genom att beakta det insamlade materialets validitet, reliabilitet och relevans.De analyser som genomförs i arbetet där LexiConsults arbetssätt analyseras mot den teori som har genomgåtts leder till ett flertal rekommendationer i slutsatsen av arbetet. Företagets brister i informationsstruktur leder till rekommendationer om införandet av en databas med kategorier av de projekt företaget utför. Vikten av bra kravspecifikationer inom tidsuppskattning leder i slutsatsen till en förbättrad kravspecifikation med uppdelning av de olika faserna i projektet med tidsuppskattning och kommentarer på varje del. Vikten av bra uppföljning av projekt framhävs och rekommendationer ges till en uppföljningsmall, vilket resulterar i designen till en sådan. Företagets arbetsmetoder och historik tas tillvara och en analogisk tidsuppskattningsmetod rekommenderas för framtida projekts tidsuppskattningar. Den analogiska metodens nackdelar förbättras genom tillämpandet av den nya kravspecifikationen där projekt delas i olika faser och tidsuppskattas separat enligt mikrostrategin inom tidsuppskattningar. Uppföljningsdokumentet samt den nya kravspecifikationen och den nya informationsstrukturen kommer enligt studiens slutsats att leda till flera positiva förändringar inom företaget. De nya förändringarna tillför större ansvar för den enskilde i projekt, bättre kunskapsdelning i företaget där erfarenhetsmässig kunskap kommer att ligga till grund för nya tidsuppskattningar, bättre beslutsunderlag för konsultchef samt för kund att lättare följa upp företagets tidsuppskattningar och hitta svagheter. / There are many different strategies and different approaches within the strategies to estimate the time of an IT project. These methods and practices differ in several aspects and many times companies have developed their own method for estimating time. The common factors for these strategies and methods are the objectives, which is to make time estimation as accurate as possible, to avoid delays in projects. This study aims to show how LexiConsult AB can improve it’s time estimations by following the recommendations made in this study, which leads to reduction in their time estimates and better customer satisfaction. The study was conducted through a literature review of where the various components of IT projects are reviewed. The theoretical analysis is later the subject of the empirical investigation in the company giving instinct and perspective into how the company is working on their projects. The theory showed that a good time estimation method includes all the elements of a project and these must be examined before a good time estimation method can be developed. Because of the complexity of this topic, a deductive approach was chosen for the study, where the starting point lies in the theory. The deep theory examination conducted by the authors is reflected in the qualitative research method chosen for study where the purpose of the method is to gain deeper knowledge through analysis and interpretation of the theory and reality.The authors have tried to ensure the quality of work by considering the collected material's validity, reliability and relevance.Because of the complexity of this topic, a deductive approach was chosen for the study, where the starting point lies in the theory. The deep theory examination conducted by the authors is reflected in the qualitative research method chosen for study where the purpose of the method is to gain deeper knowledge through analysis and interpretation of the theory and reality.The authors have tried to ensure the quality of work by considering the collected material's validity, reliability and relevance. The analysis conducted in the study, is LexiConsult's project methods which are compared against the theory. These comparisons led to a number of recommendations in the conclusion of the study. The company's shortcomings in information structure area are identified and leads to recommendations on the establishment of a database with project categories. The importance of good requirements specifications for time estimation is identified and in the conclusion an improved specification is shown. The new specification has separated phases of the project with time estimates and comments on each part. The importance of good monitoring of the projects is highlighted in the study and recommendations are given to follow a template, resulting in the design of one. The company's working methods and use of the experience is indicative, and an analogy time estimation method is recommended for future time estimations. The analogical method has disadvantages that are improved through the new specification which the project is divided into different phases and time is estimated separately according to the Micro strategy for every phase. The recommendations made in this study leads to greater responsibility for individuals within the projects, better knowledge sharing in the company where old experiences will be the basis for the new time estimates. The new changes will lead to making the decision making within a project easier for both the costumer and LexiConsult AB.
44

Design of simulation platform joigning site specific radio propagation and human mobility for localization applications / Conception d'une plateforme de simulation spécialisée dans la propagation radio et la mobilité humaine pour des applications de localisation

Amiot, Nicolas 02 December 2013 (has links)
Cette thèse porte sur le développement d'outils et de méthodes pour l'étude des systèmes de localisation Ultra Large Bande en milieu intérieur. Le travail de thèse a été mené pour partie dans le cadre du projet Européen FP7 WHERE2, portant sur la localisation coopérative dans les réseaux cellulaires. La thèse utilise pour sa partie validation des données obtenues dans le cadre de ce projet. La thèse comporte 4 grandes parties. Une première partie présente un outil de raytracing basé sur une description à base de graphes. Afin de pouvoir adresser les problématiques de simulation de la mobilité, l'outil introduit le concept nouveau de signature ainsi qu'un formalisme vectorisé permettant l'accélération du calcul du champ sur les rayons obtenus. Une seconde partie concerne les techniques de localisation utilisées en intérieur et propose une technique originale basée sur des approches ensemblistes. Cette technique est évaluée et comparée à des techniques alternatives comme le des moindres carrés pondérés ou le maximum de vraisemblance. Tirant partie des spécificités de la méthode précédente, une méthode basé sur un test d'hypothèse est décrite. Cette dernière propose d'exploiter les données de puissance reçue (largement disponible en pratique) pour lever les ambiguïtés multimodales dans les cas de carence d'observables précis. Une troisième partie présente 3 aspects de la plateforme dynamique. Tout d'abord un modèle de mobilité réaliste basé sur les «steering behaviors», puis la description sous forme de graphe du réseaux sans fils et enfin un protocole simplifié de communication inter agents. La quatrième partie exploite des données radio obtenues lors d'une campagne de mesure pour valider les différents étages de la plateforme et les algorithmes de localisation proposés. / This thesis focuses on the development of tools and methods dedicated for ultra wide band (UWB) localization systems in indoor environment. The thesis work was conducted within the European FP7 project Where2, about the cooperative localization in cellular networks. Data from a measurement campaign conduct during the project are used to validate the proposed algorithms. This thesis is divided in four parts : The first part is focused on the description of an original raytraing tool based on a graph description. In order to be compliant with the requirement of a mobile simulation, a new concept of rays signature enabling incremental computation, and a vectorized formalism for processing rays are described and implemented. The second part is focused on the indoor localization techniques, where a novel technique based on interval analysis approaches is presented and compared to alternative techniques. Advantageously using this approach, a specific processing based on an hypothesis testing method using received power observations to resolve ambiguities appearing in under determined localization problems is described. A third part describes different aspects of the dynamic platform. In particular a realistic mobility model based on ''steering behaviors'', a graph description of the network scene and an inter agents communication protocol are detailed. The fourth section uses measured data obtained from an heterogeneous measurement campaign to validate both the developed software platform and the proposed localization algorithms.
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Extension and application of a tropospheric aqueous phase chemical mechanism (CAPRAM) for aerosol and cloud models

Bräuer, Peter 27 August 2015 (has links)
The ubiquitous abundance of organic compounds in natural and anthorpogenically influenced eco-systems has put these compounds into the focus of atmospheric research. Organic compounds have an impact on air quality, climate, and human health. Moreover, they affect particle growth, secondary organic aerosol (SOA) formation, and the global radiation budget by altering particle properties. To investigate the multiphase chemistry of organic compounds and interactions with the aqueous phase in the troposphere, modelling can provide a useful tool. The oxidation of larger organic molecules to the final product CO2 can involve a huge number of intermediate compounds and tens of thousands of reactions. Therefore, the creation of explicit mechanisms relies on automated mechanism construction. Estimation methods for the prediction of the kinetic data needed to describe the degradation of these intermediates are inevitable due to the infeasibility of an experimental determination of all necessary data. Current aqueous phase descriptions of organic chemistry lag behind the gas phase descriptions in atmospheric chemical mechanisms despite its importance for the multiphase chemistry of organic compounds. In this dissertation, the gas phase mechanism Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) has been advanced by a protocol for the description of the oxidation of organic compounds in the aqueous phase. Therefore, a database with kinetic data of 465 aqueous phase hydroxyl radical and 129 aqueous phase nitrate radical reactions with organic compounds has been compiled and evaluated. The database was used to evaluate currently available estimation methods for the prediction of aqueous phase kinetic data of reactions of organic compounds. Among the investigated methods were correlations of gas and aqueous kinetic data, kinetic data of homologous series of various compound classes, reactivity comparisons of inorganic radical oxidants, Evans-Polanyi-type correlations, and structure-activity relationships (SARs). Evans-Polanyi-type correlations have been improved for the purpose of automated mechanism self-generation of mechanisms with large organic molecules. A protocol has been designed based on SARs for hydroxyl radical reactions and the improved Evans-Polanyi-type correlations for nitrate radical reactions with organic compounds. The protocol was assessed in a series of critical sensitivity studies, where uncertainties of critical parameters were investigated. The advanced multiphase generator GECKO-A was used to generate mechanisms, which were applied in box model studies and validated against two sets of aerosol chamber experiments. Experiments differed by the initial compounds used (hexane and trimethylbenzene) and the experimental conditions (UV-C lights off/on and additional in-situ hydroxyl radical source no/yes). Reasonable to good agreement of the modelled and experimental results was achieved in these studies. Finally, GECKO-A was used to create two new CAPRAM version, where, for the first time, branchingratios for different reaction pathways were introduced and the chemistry of compounds with up to four carbon atoms has been extended. The most detailed mechanism comprises 4174 compounds and 7145 processes. Detailed investigations were performed under real tropospheric conditions in urban and remote continental environments. Model results showed significant improvements, especially in regard to the formation of organic aerosol mass. Detailed investigations of concentration-time profiles and chemical fluxes refined the current knowledge of the multiphase processing of organic compounds in the troposphere, but also pointed at current limitations of the generator protocol, the mechanisms created, and current understanding of aqueous phase processes of organic compounds.:1 Introduction and motivation 2 Theoretical background 2.1 General overview of the tropospheric multiphase chemistry of organic compounds 2.1.1 Gas phase chemistry 2.1.2 Phase transfer 2.1.3 Aqueous phase chemistry 2.2 Tropospheric multiphase chemistry mechanisms 2.2.1 Gas phase mechanisms 2.2.2 Aqueous phase mechanisms 2.2.3 The multiphase mechanism MCMv3.1-CAPRAM 3.0n 2.2.3.1 MCMv3.1 2.2.3.2 CAPRAM 3.0n 2.3 Multiphase chemistry box models 2.3.1 Overview 2.3.2 The model SPACCIM 2.3.2.1 Overview 2.3.2.2 The microphysical scheme 2.3.2.3 The chemical and phase transfer scheme 2.3.2.4 The coupling scheme 2.4 Prediction of aqueous phase kinetic data 2.4.1 Simple correlations 2.4.2 Evans-Polanyi-correlations 2.4.3 Structure-activity relationships 2.5 The generator GECKO-A 3 Evaluation of kinetic data and prediction methods 3.1 Compilation and evaluation of aqueous phase kinetic data 3.2 Extrapolation of gas phase rate constants to the aqueous phase 3.3 Homologous series of compound classes 3.4 Radical reactivity comparisons 3.5 Evans-Polanyi-type correlations 3.5.1 OH rate constant prediction 3.5.2 NO3 rate constant prediction 3.5.3 Development of an advanced Evans-Polanyi-type correlation 3.6 Structure-activity relationships 3.7 Conclusions from the evaluation process 4 Development of the new aqueous phase protocol and its implementation into GECKO-A 4.1 Initialisation and workflow of GECKO-A 4.2 Estimation of phase transfer data 4.3 OH reactions of stable compounds 4.4 NO3 reactions of stable compounds 4.5 Hydration of carbonyl compounds 4.6 Hydrolysis of carbonyl nitrates 4.7 Dissociation of carboxylic acids 4.8 Degradation of radical compounds 4.8.1 RO2 recombinations and cross-reactions 4.8.2 HO2 elimination of ff-hydroxy peroxy radicals 4.8.3 Degradation of acylperoxy radicals 4.8.4 Degradation of fi-carboxyl peroxy radicals 4.8.5 Degradation of alkoxy radicals 4.8.6 Degradation of acyloxy radicals 5 Investigation and refinement of crucial parameters in GECKO-A and CAPRAM mechanism development 5.1 Formation and degradation of polycarbonyl compounds in the protocol 5.2 Influence of the mass accommodation coefficient on the organic multiphase chemistry and composition 5.3 Influence of the cut-off parameter for minor reaction pathways 5.4 Influence of the chosen SAR in the protocol 5.5 Processing of organic mass fraction in the protocol 5.5.1 Parameterisations for radical attack of the overall organic mass fraction 5.5.2 Detailed studies of organic nitrate sinks and sources 5.5.3 Phase transfer of oxygenated organic compounds in the protocol 5.5.4 Decay of alkoxy radicals in the protocol 5.5.5 Revision of the GROMHE thermodynamic database 5.6 Influence of the nitrate radical chemistry 5.7 The final protocol for aqueous phase mechanism self-generation 5.8 CAPRAM mechanism development 5.8.1 CAPRAM 3.0 5.8.2 CAPRAM 3.5 5.8.3 CAPRAM 4.0 6 Model results and discussion 6.1 Comparisons of model results with aerosol chamber experiments 6.1.1 Design of the aerosol chamber experiments 6.1.1.1 Hexane oxidation experiment 6.1.1.2 Trimethylbenzene oxidation experiment 6.1.2 Mechanism generation and model setup 6.1.2.1 Hexane oxidation experiment 6.1.2.2 Trimethylbenzene oxidation experiment 6.1.3 Evaluation of the model versus aerosol chamber results 6.1.3.1 Hexane oxidation experiment 6.1.3.2 Trimethylbenzene oxidation experiment 6.2 Simulations with a ‘real atmosphere’ scenario 6.2.1 Model setup 6.2.2 Meteorological and microphysical parameters 6.2.3 Influence of the extended organic scheme on the particle acidity and SOA formation 6.2.3.1 Particle acidity 6.2.3.2 Particle mass 6.2.4 Influence of the extended organic scheme on inorganic radical oxidants 6.2.4.1 OH chemistry 6.2.4.2 NO3 chemistry 6.2.4.3 Comparison of OH and NO3 chemistry 6.2.4.4 HO2/O2- chemistry 6.2.5 Influence of the extended organic scheme on inorganic non-radical oxidants 6.2.5.1 H2O2 chemistry 6.2.5.2 O3 chemistry 6.2.6 Influence of the extended organic scheme on inorganic particulate matter 6.2.6.1 Sulfate chemistry 6.2.6.2 Nitrate chemistry 6.2.6.3 TMI chemistry 6.2.7 Detailed investigations of selected organic subsystems 6.2.7.1 Monofunctional organic compounds 6.2.7.2 Carbonyl compounds 6.2.7.3 Dicarboxylic acids and functionalised monocarboxylic acids 7 Conclusions References Glossary Acronyms List of symbols List of Figures List of Tables Acknowledgements Curriculum Vitae List of relevant publications Peer-reviewed publications Oral conference contributions Poster conference contributions Appendix A Overview of selected compound classes of tropospheric relevance B Detailed description of the function of SARs C The kinetic database C.1 Reactions of hydroxyl radicals with organic compounds C.2 Reactions of nitrate radicals with organic compounds D Detailed information about the evaluation of prediction methods D.1 Rate data used for the derivation and evaluation of gas-aqueous phase correlations D.2 Explanation of the use of box plots D.3 Additional correlations of homologous series of various compound classes D.4 Additional information of Evans-Polanyi-type correlations D.5 Additional information of structure-activity relationships E Additional information for the development of the protocol of GECKO-A E.1 Investigations on the decay of acylperoxy radicals E.2 Additional information about the sensitivity of mass accomodation coefficients E.3 Additional information about the sensitivity studies concerning the decay of polycarbonyls E.4 Additional information about the sensitivity studies concerning the omission of minor reaction pathways E.5 Additional information about the sensitivity studies concerning the processing of the organic mass fraction E.6 Additional information about the influence of the nitrate radical chemistry F Additional information about the mechanism generation and model initialisation F.1 List of primary compounds used for the generation of CAPRAM 3.5 F.2 List of primary compounds used for the generation of CAPRAM 4.0 F.3 Model initialization of the ‘real atmosphere’ scenarios G The CAPRAM oxidation scheme G.1 Photolysis processes G.2 Inorganic chemistry G.2.1 Phase transfer processes G.2.2 Chemical conversions G.3 Organic chemistry G.3.1 Phase transfer processes G.3.2 Chemical conversions H Detailed information about the model validation with chamber experiments H.1 Additional information about the initialisation of the hexane oxidation experiment H.2 Additional model results from the hexane oxidation experiment H.3 Additional information about the sensitivity runs used in the trimethylbenzene oxidation experiment H.4 Additional results from the TMB oxidation experiment I Additional results from the ‘real atmosphere’ scenario I.1 Particle acidity and SOA formation I.2 Radical oxidants I.3 Organic compounds References of the Appendix / Das zahlreiche Vorkommen organischer Verbindungen in natürlichen und anthropogen beeinflussten Ökosystemen hat diese Verbindungen in den Fokus der Atmosphärenforschung gerückt. Organische Verbindungen beeinträchtigen die Luftqualität, die menschliche Gesundheit und das Klima. Weiterhin werden Partikelwachstum und -eigenschaften, sekundäre organische Partikelbildung und dadurch der globale Strahlungshaushalt durch sie beeinflusst. Um die troposphärische Multiphasenchemie organischer Verbindungen und Wechselwirkungen mit der Flüssigphase zu untersuchen, sind Modellstudien hilfreich. Die Oxidation großer organischer Moleküle führt zu einer Vielzahl an Zwischenprodukten. Der Abbau erfolgt in unzähligen Reaktionen bis hin zum Endprodukt CO2. Bei der Entwicklung expliziter Mechanismen muss deshalb für diese Verbindungen auf computergestützte, automatisierte Methoden zurückgegriffen werden. Abschätzungsmethoden für die Vorhersage kinetischer Daten zur Beschreibung des Abbaus der Zwischenprodukte sind unabdingbar, da eine experimentelle Bestimmung aller benötigten Daten nicht realisierbar ist. Die derzeitige Beschreibung der Flüssigphasenchemie unterliegt deutlich den Beschreibungen der Gasphase in atmosphärischen Chemiemechanismen trotz deren Relevanz für die Multiphasenchemie. In dieser Arbeit wurde der Gasphasenmechanismusgenerator GECKO-A (“Generator for Explicit Chemistry and Kinetics of Organics in the Atmosphere”) um ein Protokoll zur Oxidation organischer Verbindungen in der Flüssigphase erweitert. Dazu wurde eine Datenbank mit kinetischen Daten von 465 Hydroxylradikal- und 129 Nitratradikalreaktionen mit organischen Verbindungen angelegt und evaluiert. Mit Hilfe der Datenbank wurden derzeitige Abschätzungsmethoden für die Vorhersage kinetischer Daten von Flüssigphasenreaktionen organischer Verbindungen evaluiert. Die untersuchten Methoden beinhalteten Korrelationen kinetischer Daten aus Gas- und Flüssigphase, homologer Reihen verschiedener Stoffklassen, Reaktivitätsvergleiche, Evans-Polanyi-Korrelationen und Struktur-Reaktivitätsbeziehungen. Für die Mechanismusgenerierung großer organischer Moleküle wurden die Evans-Polanyi-Korrelationen in dieser Arbeit weiterentwickelt. Es wurde ein Protokol für die Mechanismusgenerierung entwickelt, das auf Struktur-Reaktivitätsbeziehungen bei Reaktionen von organischen Verbindungen mit OH-Radikalen und auf den erweiterten Evans-Polanyi-Korrelationen bei NO3-Radikalreaktionen beruht. Das Protokoll wurde umfangreich in einer Reihe von Sensitivitätsstudien getestet, um Unsicherheiten kritischer Parameter abzuschätzen. Der erweiterte Multiphasengenerator GECKO-A wurde dazu verwendet, neue Mechanismen zu generieren, die in Boxmodellstudien gegen Aerosolkammerexperimente evaluiert wurden. Die Experimentreihen unterschieden sich sowohl in der betrachteten Ausgangssubstanz (Hexan und Trimethylbenzen) und dem Experimentaufbau (ohne oder mit UV-C-Photolyse und ohne oder mit zusätzlicher partikulärer Hydroxylradikalquelle). Bei den Experimenten konnte eine zufriedenstellende bis gute Übereinstimmung der experimentellen und Modellergebnisse erreicht werden. Weiterhin wurde GECKO-A verwendet, um zwei neue CAPRAM-Versionen mit bis zu 4174 Verbindungen und 7145 Prozessen zu generieren. Erstmals wurden Verzweigungsverhältnisse in CAPRAM eingeführt. Außerdem wurde die Chemie organischer Verbindungen mit bis zu vier Kohlenstoffatomen erweitert. Umfangreiche Untersuchungen unter realistischen troposphärischen Bedingungen in urbanen und ländlichen Gebieten haben deutliche Verbesserungen der erweiterten Mechanismen besonders in Bezug auf Massenzuwachs des organischen Aerosolanteils gezeigt. Das Verständnis der organischen Multiphasenchemie konnte durch detaillierte Untersuchungen zu den Konzentrations-Zeit-Profilen und chemischen Flüssen vertieft werden, aber auch gegenwärtige Limitierungen des Generators, der erzeugten Mechanismen und unseres Verständnisses für Flüssigphasenprozesse organischer Verbindungen aufgezeigt werden.:1 Introduction and motivation 2 Theoretical background 2.1 General overview of the tropospheric multiphase chemistry of organic compounds 2.1.1 Gas phase chemistry 2.1.2 Phase transfer 2.1.3 Aqueous phase chemistry 2.2 Tropospheric multiphase chemistry mechanisms 2.2.1 Gas phase mechanisms 2.2.2 Aqueous phase mechanisms 2.2.3 The multiphase mechanism MCMv3.1-CAPRAM 3.0n 2.2.3.1 MCMv3.1 2.2.3.2 CAPRAM 3.0n 2.3 Multiphase chemistry box models 2.3.1 Overview 2.3.2 The model SPACCIM 2.3.2.1 Overview 2.3.2.2 The microphysical scheme 2.3.2.3 The chemical and phase transfer scheme 2.3.2.4 The coupling scheme 2.4 Prediction of aqueous phase kinetic data 2.4.1 Simple correlations 2.4.2 Evans-Polanyi-correlations 2.4.3 Structure-activity relationships 2.5 The generator GECKO-A 3 Evaluation of kinetic data and prediction methods 3.1 Compilation and evaluation of aqueous phase kinetic data 3.2 Extrapolation of gas phase rate constants to the aqueous phase 3.3 Homologous series of compound classes 3.4 Radical reactivity comparisons 3.5 Evans-Polanyi-type correlations 3.5.1 OH rate constant prediction 3.5.2 NO3 rate constant prediction 3.5.3 Development of an advanced Evans-Polanyi-type correlation 3.6 Structure-activity relationships 3.7 Conclusions from the evaluation process 4 Development of the new aqueous phase protocol and its implementation into GECKO-A 4.1 Initialisation and workflow of GECKO-A 4.2 Estimation of phase transfer data 4.3 OH reactions of stable compounds 4.4 NO3 reactions of stable compounds 4.5 Hydration of carbonyl compounds 4.6 Hydrolysis of carbonyl nitrates 4.7 Dissociation of carboxylic acids 4.8 Degradation of radical compounds 4.8.1 RO2 recombinations and cross-reactions 4.8.2 HO2 elimination of ff-hydroxy peroxy radicals 4.8.3 Degradation of acylperoxy radicals 4.8.4 Degradation of fi-carboxyl peroxy radicals 4.8.5 Degradation of alkoxy radicals 4.8.6 Degradation of acyloxy radicals 5 Investigation and refinement of crucial parameters in GECKO-A and CAPRAM mechanism development 5.1 Formation and degradation of polycarbonyl compounds in the protocol 5.2 Influence of the mass accommodation coefficient on the organic multiphase chemistry and composition 5.3 Influence of the cut-off parameter for minor reaction pathways 5.4 Influence of the chosen SAR in the protocol 5.5 Processing of organic mass fraction in the protocol 5.5.1 Parameterisations for radical attack of the overall organic mass fraction 5.5.2 Detailed studies of organic nitrate sinks and sources 5.5.3 Phase transfer of oxygenated organic compounds in the protocol 5.5.4 Decay of alkoxy radicals in the protocol 5.5.5 Revision of the GROMHE thermodynamic database 5.6 Influence of the nitrate radical chemistry 5.7 The final protocol for aqueous phase mechanism self-generation 5.8 CAPRAM mechanism development 5.8.1 CAPRAM 3.0 5.8.2 CAPRAM 3.5 5.8.3 CAPRAM 4.0 6 Model results and discussion 6.1 Comparisons of model results with aerosol chamber experiments 6.1.1 Design of the aerosol chamber experiments 6.1.1.1 Hexane oxidation experiment 6.1.1.2 Trimethylbenzene oxidation experiment 6.1.2 Mechanism generation and model setup 6.1.2.1 Hexane oxidation experiment 6.1.2.2 Trimethylbenzene oxidation experiment 6.1.3 Evaluation of the model versus aerosol chamber results 6.1.3.1 Hexane oxidation experiment 6.1.3.2 Trimethylbenzene oxidation experiment 6.2 Simulations with a ‘real atmosphere’ scenario 6.2.1 Model setup 6.2.2 Meteorological and microphysical parameters 6.2.3 Influence of the extended organic scheme on the particle acidity and SOA formation 6.2.3.1 Particle acidity 6.2.3.2 Particle mass 6.2.4 Influence of the extended organic scheme on inorganic radical oxidants 6.2.4.1 OH chemistry 6.2.4.2 NO3 chemistry 6.2.4.3 Comparison of OH and NO3 chemistry 6.2.4.4 HO2/O2- chemistry 6.2.5 Influence of the extended organic scheme on inorganic non-radical oxidants 6.2.5.1 H2O2 chemistry 6.2.5.2 O3 chemistry 6.2.6 Influence of the extended organic scheme on inorganic particulate matter 6.2.6.1 Sulfate chemistry 6.2.6.2 Nitrate chemistry 6.2.6.3 TMI chemistry 6.2.7 Detailed investigations of selected organic subsystems 6.2.7.1 Monofunctional organic compounds 6.2.7.2 Carbonyl compounds 6.2.7.3 Dicarboxylic acids and functionalised monocarboxylic acids 7 Conclusions References Glossary Acronyms List of symbols List of Figures List of Tables Acknowledgements Curriculum Vitae List of relevant publications Peer-reviewed publications Oral conference contributions Poster conference contributions Appendix A Overview of selected compound classes of tropospheric relevance B Detailed description of the function of SARs C The kinetic database C.1 Reactions of hydroxyl radicals with organic compounds C.2 Reactions of nitrate radicals with organic compounds D Detailed information about the evaluation of prediction methods D.1 Rate data used for the derivation and evaluation of gas-aqueous phase correlations D.2 Explanation of the use of box plots D.3 Additional correlations of homologous series of various compound classes D.4 Additional information of Evans-Polanyi-type correlations D.5 Additional information of structure-activity relationships E Additional information for the development of the protocol of GECKO-A E.1 Investigations on the decay of acylperoxy radicals E.2 Additional information about the sensitivity of mass accomodation coefficients E.3 Additional information about the sensitivity studies concerning the decay of polycarbonyls E.4 Additional information about the sensitivity studies concerning the omission of minor reaction pathways E.5 Additional information about the sensitivity studies concerning the processing of the organic mass fraction E.6 Additional information about the influence of the nitrate radical chemistry F Additional information about the mechanism generation and model initialisation F.1 List of primary compounds used for the generation of CAPRAM 3.5 F.2 List of primary compounds used for the generation of CAPRAM 4.0 F.3 Model initialization of the ‘real atmosphere’ scenarios G The CAPRAM oxidation scheme G.1 Photolysis processes G.2 Inorganic chemistry G.2.1 Phase transfer processes G.2.2 Chemical conversions G.3 Organic chemistry G.3.1 Phase transfer processes G.3.2 Chemical conversions H Detailed information about the model validation with chamber experiments H.1 Additional information about the initialisation of the hexane oxidation experiment H.2 Additional model results from the hexane oxidation experiment H.3 Additional information about the sensitivity runs used in the trimethylbenzene oxidation experiment H.4 Additional results from the TMB oxidation experiment I Additional results from the ‘real atmosphere’ scenario I.1 Particle acidity and SOA formation I.2 Radical oxidants I.3 Organic compounds References of the Appendix

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