Scientific and public interest in epidemiology and mathematical modelling of disease spread has increased significantly due to the current COVID-19 pandemic. Political action is influenced by forecasts and evaluations of such models and the whole society is affected by the corresponding countermeasures for containment. But how are these models structured? Which methods can be used to apply them to the respective regions, based on real data sets? These questions are certainly not new. Mathematical modelling in epidemiology using differential equations has been researched for quite some time now and can be carried out mainly by means of numerical computer simulations. These models are constantly being refinded and adapted to corresponding diseases. However, it should be noted that the more complex a model is, the more unknown parameters are included. A meaningful data adaptation thus becomes very diffcult. The goal of this thesis is to design applicable models using the examples of COVID-19 and dengue, to adapt them adequately to real data sets and thus to perform numerical simulations. For this purpose, first the mathematical foundations are presented and a theoretical outline of ordinary differential equations and optimization is provided. The parameter estimations shall be performed by means of adjoint functions. This procedure represents a combination of static and dynamical optimization. The objective function corresponds to a least squares method with L2 norm which depends on the searched parameters. This objective function is coupled to constraints in the form of ordinary differential equations and numerically minimized, using Pontryagin's maximum (minimum) principle and optimal control theory. In the case of dengue, due to the transmission path via mosquitoes, a model reduction of an SIRUV model to an SIR model with time-dependent transmission rate is performed by means of time-scale separation. The SIRUV model includes uninfected (U) and infected (V ) mosquito compartments in addition to the susceptible (S), infected (I) and recovered (R) human compartments, known from the SIR model. The unknwon parameters of the reduced SIR model are estimated using data sets from Colombo (Sri Lanka) and Jakarta (Indonesia). Based on this parameter estimation the predictive power of the model is checked and evaluated. In the case of Jakarta, the model is additionally provided with a mobility component between the individual city districts, based on commuter data. The transmission rates of the SIR models are also dependent on meteorological data as correlations between these and dengue outbreaks have been demonstrated in previous data analyses. For the modelling of COVID-19 we use several SEIRD models which in comparison to the SIR model also take into account the latency period and the number of deaths via exposed (E) and deaths (D) compartments. Based on these models a parameter estimation with adjoint functions is performed for the location Germany. This is possible because since the beginning of the pandemic, the cumulative number of infected persons and deaths are published daily by Johns Hopkins University and the Robert-Koch-Institute. Here, a SEIRD model with a time delay regarding the deaths proves to be particularly suitable. In the next step, this model is used to compare the parameter estimation via adjoint functions with a Metropolis algorithm. Analytical effort, accuracy and calculation speed are taken into account. In all data fittings, one parameter each is determined to assess the estimated number of unreported cases.

Previous research concerned with early science education revealed that guided play can support young children’s knowledge acquisition. However, the questions whether guided play maintains other important prerequisites such as children’s science self-concept and how guided play should be implemented remain unanswered. The present dissertation encompasses three research articles that investigated 5- to 6-year-old children’s science knowledge, science theories, and science self-concept in the stability domain and their relation to interindividual prerequisites. Moreover, the articles examined whether children’s science knowledge, science theories, and science self-concept can be supported by different play forms, i.e., guided play with material and verbal scaffolds, guided play with material scaffolds, and free play. The general introduction of the present dissertation first highlights children’s cognitive development, their science self-concept, and interindividual prerequisites, i.e., fluid and crystallised intelligence, mental rotation ability, and interest in block play. These prerequisites are applied to possible ways of supporting children during play. The first article focused on the measurement of 5-to-6-year-old children’s stability knowledge and its relation to interindividual prerequisites. Results suggested that children’s stability knowledge could be measured reliably and validly, and was related to their fluid and crystallised intelligence. The second article was concerned with the development of children’s intuitive stability theories over three points of measurement and the effects of guided and free play, children’s prior theories as well as their intelligence on these intuitive theories. Results implied that guided play with material and verbal scaffolds supported children’s stability theories more than the other two play forms, i.e., guided play with material scaffolds and free play. Moreover, consistency of children’s prior theories, their fluid and crystallised intelligence were related to children’s theory adaptation after the intervention. The third article focused on the effect of the playful interventions on children’s stability knowledge and science self-concept over three points of measurement. Furthermore, the reciprocal effects between knowledge acquisition and science self-concept were investigated. Results implied that guided play supported knowledge acquisition and maintained children’s science self-concept. Free play did not support children’s stability knowledge and decreased children’s science self-concept. No evidence for reciprocal effects between children’s stability knowledge and their science self-concept was found. Last, in a general discussion, the findings of the three articles are combined and reflected amidst children’s cognitive development. Summarising, the present dissertation shows that children’s science knowledge, science theories, and science self-concept can be supported through guided play that considers children’s cognitive development.

The sediments of surface waters are temporary or final depository of many chemical compounds, including trace metals and metalloids (metal(loid)s) from natural and anthropogenic sources. Whether they act as a source or sink of metal(loid)s depends strongly on the dynamics of the biogeochemical processes that take place at the sediment-water interface (SWI). Important information on biogeochemical processes as well as on the exposure, the fate and the transport of pollutants at the SWI can be obtained by determining chemical concentration profiles in the sediment pore water. A major challenge is to conduct experiments with a spatial resolution, which allows to adequately record existing gradients and to log all the parameters needed, to describe and better understand the complex processes at the SWIs. At the same time, it is from major importance to prevent the formation of any artifacts during sampling, which may occur due to the labile nature of the SWIs and the very steep biogeochemical gradients. In this context, in the first part of this work, a system was developed and tested that enables the automated, minimal invasive sampling of sediment pore water of undisturbed or manipulated sediments while simultaneously recording parameters such as redox potential, oxygen content and pH value. In an incubation experiment the impact of acidification and mechanical disturbance (re-suspension) on the mobility of 13 metal(loid)s was investigated using a triple quadrupole inductively coupled plasma-mass spectrometry (ICP-QQQ-MS) multi-element approach. Most metals were released as consequence of sulfide weathering whereas mechanical disturbance had a major impact on the mobility of the oxide forming elements As, Mo, Sb, U and V. Additionally, options were demonstrated to address with the system the size fractionation of metal(loid)s in pore water samples and the speciation of As(III/V) and Sb(III/V). In the second part, the focus, with a similar experimental design, was placed on the processes leading to the release of metal(loid)s. For this purpose, two incubation experiments with different oxygen supply were conducted in parallel. For the first time the nonmetals carbon, phosphorus and sulfur were analyzed simultaneous to 13 metal(loid)s in sediment pore water by ICP-QQQ-MS. Throughout the experiment metal(loid) size fractionation was monitored. It was confirmed that resuspension promotes the mobility of metalloids such as As, Sb and V, while the release of most metals was largely attributed to pyrite weathering. The colloidal (0.45-16 μm) contribution in terms of mobilization was only relevant for a few elements. Finally, the sampling system was used as part of a new approach to sediment risk assessment. Undisturbed sediment cores from differently contaminated positions in the Trave estuary were examined, considering 16 metal(loid)s, the non-metals C, P and S and the ions NH4+, PO43- and SO42-. By the first in-depth comparison with in-situ dialysis-based pore water sampling the ability of the suction-based approach to represent field conditions was proven. The pore water studies together with supplementing resuspension experiments in bio-geochemical microcosms and sequential extraction identified the most “pristine” sediment of the study area as posing the greatest risk of metal(loid) release. However, the potentially released amounts per kg of sediment are only a few parts per thousand of the average daily loads of the Trave river.

We are living in a world where environmental crises come to a head. To curb aggravation of these problems, a socio-ecological transformation within society is needed, going along with human behavior change. How to encourage such behavior changes on an individual level is the core issue of this dissertation. It takes a closer look at the role of individuals as consumers resulting in purchase decisions with more or less harmful impact on the environment. By using the example of plastic pollution, it takes up a current environmental problem and focuses on an understudied behavioral response to this problem, namely reduction behavior. More concrete, this dissertation examines which psychological factors can encourage the mitigation of plastic packaging consumption. Plastic packaging accounts for the biggest amount of current plastic production and is associated with products of daily relevance. Despite growing awareness of plastic pollution in society, behavioral responses do not follow accordingly and plastic consumption is still very high. As habits are often a pitfall when implementing more resource-saving behavior, this dissertation further examines if periods of discontinuity can open a ’window of opportunity’ to break old habits and facilitate behavior change. Four manuscripts approach this matter from the gross to the subtle. Starting with a literature review, a summary of 187 studies addresses the topic of plastic pollution and human behavior from a societal-scientific perspective. Based on this, a cross-sectional study (N = 648) examines the deter-minants of plastic-free behavior intentions in the private-sphere and public-sphere by structural equation modeling. Two experimental studies in pre-post design build upon this, by integrating the determinants in intervention studies. In addition, it was evaluated if the intervention presented during Lent (N = 140) or an action month of ‘Plastic Free July’ (N = 366) can create a ‘window of opportunity’ to mitigate plastic packaging consumption. The literature review emphasized the need for research on behavioral solutions to reduce plastic consumption. The empirical results revealed moral and control beliefs to be the main determinants of reduction behavior. Furthermore, the time point of an intervention influenced the likelihood to try out the new behavior. The studies gave first evidence that a ‘window of opportunity’ can facilitate change towards pro-environmental behavior within the application field of plastic consumption. Theoretical and practical implications of creating the right opportunity for individuals to contribute to a socio-ecological transformation are finally discussed.

Water scarcity is already an omnipresent problem in many parts of the world, especially in sub-Saharan Africa. The dry years 2018 and 2019 showed that also in Germany water resources are finite. Projections and predictions for the next decades indicate that renewal rates of existing water resources will decline due the growing influence of climate change, but that water extraction rates will increase due to population growth. It is therefore important to find alternative and sustainable methods to make optimal use of the water resources currently available. For this reason, the reuse of treated wastewater for irrigation and recharge purposes has become one focus of scientific research in this field. However, it must be taken into account that wastewater contains so-called micropollutants, i.e., substances of anthropogenic origin. These are, e.g., pharmaceuticals, pesticides and industrial chemicals which enter the wastewater, but also metabolites that are formed in the human body from pharmaceuticals or personal care products. Through the treatment in wastewater treatment plants (WWTPs) as well as through chemical, biological and physical processes in the soil passage during the reuse of water, these micropollutants are transformed to new substances, known as transformation products (TPs), which further broaden the number of contaminants that can be detected within the whole water cycle. Despite the fact that the presence of human metabolites and environmental TPs in untreated and treated wastewater has been known for a many years, they are rarely included in common routine analysis methods. Therefore, a first goal of this thesis was the development of an analysis method based on liquid chromatography - tandem mass spectrometry (LC-MS/MS) that contains a broad spectrum of frequently detected micropollutants including their known metabolites and TPs. The developed multi-residue analysis method contained a total of 80 precursor micropollutants and 74 metabolites and TPs of different substance classes. The method was validated for the analysis of different water matrices (WWTP influent and effluent, surface water and groundwater from a bank filtration site). The influence of the MS parameters on the quality of the analysis data was studied. Despite the high number of analytes, a sufficient number of datapoints per peak was maintained, ensuring a high sensitivity and precision as well as a good recovery for all matrices. The selection of the analytes proved to be relevant as 95% of the selected micropollutants were detected in at least one sample. Several micropollutants were quantified that were not in the focus of other current multi-residue analysis methods (e.g. oxypurinol). The relevance of including metabolites and TPs was demonstrated by the frequent detection of, e.g., clopidogrel acid and valsartan acid at higher concentrations than their precursors, the latter even being detected in samples of bank filtrate water. By the integration of metabolites, which are produced in the body by biological processes, and biological and chemical TPs, the multi-residue analysis method is also suitable for elucidating degradation mechanisms in treatment systems for water reuse that, e.g., use a soil passage for further treatment. In the second part of the thesis, samples from two treatment systems based on natural processes were analysed: a pilot-scale above-ground sequential biofiltration system (SBF) and a full-scale soil aquifer treatment (SAT) site. In the SBF system mainly biological degradation was observed, which was clearly demonstrated by the detection of biological TPs after the treatment. The efficiency of the degradation was improved by an intermediate aeration, which created oxic conditions in the upper layer of the following soil passage. In the SAT system a combination of biodegradation and sorption processes occurred. By the different behaviour of some biodegradable micropollutants compared to the SBF system, the influence of redox conditions and microbial community was observed. An advantage of the SAT system over the SBF system was found in the sorption capacity of the natural soil. Especially positively charged micropollutants showed attenuation due to ionic interactions with negatively charged soil particles. Based on the physicochemical properties at ambient pH, the degree of removal in the investigated systems and the occurrence in the source water, a selection of process-based indicator substances was proposed. Within the first two parts of this thesis a micropollutant was frequently detected at elevated concentrations in WWTPs effluents, which was not previously in the focus of environmental research: the antidiabetic drug sitagliptin (STG). STG showed low degradability in biological systems and thus it was investigated to what extend chemical treatment by ozonation can ensure attenuation of it. STG contains an aliphatic primary amine as the principal point of attack for the ozone molecule. There is only limited information about the behaviour of this functional group during ozonation and thus, STG served as an example for other micropollutants containing aliphatic primary amines. A pH-dependent degradation kinetic was observed due to the protonation of the primary amine at lower pH values. At pH values in the range 6 - 8, which is typical for the environment and in WWTPs, STG showed degradation kinetics in the range of 103 M-1s-1 and thus belongs to the group of readily degradable substances. However, complete degradation can only be expected at significantly higher pH values (> 9). The transformation of the primary amine moiety into a nitro group was observed as the major degradation mechanism for STG during ozonation. Other mechanisms involved the formation of a diketone, bond breakages and the formation of trifluoroacetic acid (TFA). Investigations at a pilot-scale ozonation plant using the effluent of a biological degradation of a municipal WWTP as source water confirmed the results of the laboratory studies: STG could not be removed completely even at high ozone doses and the nitro compound was formed as the main TP and remained stable during further ozonation and subsequent biological treatment. It can therefore be assumed that under realistic conditions both a residual concentration of STG and the formed main TP as well as other stable TPs such as TFA can be detected in the effluents of a WWTP consisting of conventional biological treatment followed by ozonation and subsequent biological polishing steps.