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The minima on the potential energy surface of 1,2-bis(o-carboxyphenoxy) ethane (CPE) molecule in its electronic ground state were searched by a molecular dynamics simulation performed with MM2 force field. For each of the found minimum-energy conformers, the corresponding equilibrium geometry, charge distribution, HOMO-LUMO energy gap, force field, vibrational normal modes and associated IR and Raman spectral data were determined by means of the density functional theory (DFT) based electronic structure calculations carried out by using B3LYP method and various Pople- style basis sets. The obtained theoretical data confirmed the significant effects of the intra- and inter-molecular hydrogen bonding interactions on the conformational structure, force field, and group vibrations of the molecule. The same data have also revealed that two of the determined stable conformers, both of which exhibit pseudo-crown structure, are considerably more favorable in energy to the others and accordingly provide the major c ntribution to the experimental spectra of CPE. In the light of the improved vibrational spectral data obtained within the "SQM FF" methodology and "Dual Scale Factors" approach for the monomer and dimer forms of these two conformers, a reliable assignment of the fundamental bands observed in the experimental room-temperature IR and Raman spectra of the molecule was given, and the sensitivities of its group vibratb20s to conformation, substitution and dimerization were discussed.
The minima on the potential energy surface of 1,2-bis(o-carboxyphenoxy)ethane (CPE) molecule in its electronic ground state were searched by a molecular dynamics simulation performed with MM2 force field. For each of the found minimum-energy conformers, the corresponding equilibrium geometry, charge distribution, HOMO-LUMO energy gap, force field, vibrational normal modes and associated IR and Raman spectral data were determined by means of the density functional theory (DFT) based electronic structure calculations carried out by using B3LYP method and various Pople-style basis sets. The obtained theoretical data confirmed the significant effects of the intra- and inter-molecular hydrogen bonding interactions on the conformational structure, force field, and group vibrations of the molecule. The same data have also revealed that two of the determined stable conformers, both of which exhibit pseudo-crown structure, are considerably more favorable in energy to the others and accordingly provide the major contribution to the experimental spectra of CPE. In the light of the improved vibrational spectral data obtained within the "SQM FF" methodology and "Dual Scale Factors" approach for the monomer and dimer forms of these two conformers, a reliable assignment of the fundamental bands observed in the experimental room-temperature IR and Raman spectra of the molecule was given, and the sensitivities of its group vibrations to conformation, substitution and dimerization were discussed.
To provide physically based wind modelling for wind erosion research at regional scale, a 3D computational fluid dynamics (CFD) wind model was developed. The model was programmed in C language based on the Navier-Stokes equations, and it is freely available as open source. Integrated with the spatial analysis and modelling tool (SAMT), the wind model has convenient input preparation and powerful output visualization. To validate the wind model, a series of experiments was conducted in a wind tunnel. A blocking inflow experiment was designed to test the performance of the model on simulation of basic fluid processes. A round obstacle experiment was designed to check if the model could simulate the influences of the obstacle on wind field. Results show that measured and simulated wind fields have high correlations, and the wind model can simulate both the basic processes of the wind and the influences of the obstacle on the wind field. These results show the high reliability of the wind model. A digital elevation model (DEM) of an area (3800 m long and 1700 m wide) in the Xilingele grassland in Inner Mongolia (autonomous region, China) was applied to the model, and a 3D wind field has been successfully generated. The clear implementation of the model and the adequate validation by wind tunnel experiments laid a solid foundation for the prediction and assessment of wind erosion at regional scale.
Multidirectional communicative interactions in social networks can have a profound effect on mate choice behavior. Male Atlantic molly Poecilia mexicana exhibit weaker mating preferences when an audience male is presented. This could be a male strategy to reduce sperm competition risk: interacting more equally with different females may be advantageous because rivals might copy mate choice decisions. In line with this hypothesis, a previous study found males to show a strong audience effect when being observed while exercising mate choice, but not when the rival was presented only before the choice tests. Audience effects on mate choice decisions have been quantified in poeciliid fishes using association preference designs, but it remains unknown if patterns found from measuring association times translate into actual mating behavior. Thus, we created five audience treatments simulating different forms of perceived sperm competition risk and determined focal males' mating preferences by scoring pre-mating (nipping) and mating behavior (gonopodial thrusting). Nipping did not reflect the pattern that was found when association preferences were measured, while a very similar pattern was uncovered in thrusting behavior. The strongest response was observed when the audience could eavesdrop on the focal male's behavior. A reduction in the strength of focal males' preferences was also seen after the rival male had an opportunity to mate with the focal male's preferred mate. In comparison, the reduction of mating preferences in response to an audience was greater when measuring association times than actual mating behavior. While measuring direct sexual interactions between the focal male and both stimulus females not only the male's motivational state is reflected but also females' behavior such as avoidance of male sexual harassment.
In this paper, we analyse the effectiveness of flood management measures based on the concept known as "retaining water in the landscape". The investigated measures include afforestation, micro-ponds and small-reservoirs. A comparative and model-based methodological approach has been developed and applied for three meso-scale catchments located in different European hydro-climatological regions: Poyo (184 km(2)) in the Spanish Mediterranean, Upper Iller (954 km(2)) in the German Alps and Kamp (621 km(2)) in Northeast-Austria representing the Continental hydro-climate. This comparative analysis has found general similarities in spite of the particular differences among studied areas. In general terms, the flood reduction through the concept of "retaining water in the landscape" depends on the following factors: the storage capacity increase in the catchment resulting from such measures, the characteristics of the rainfall event, the antecedent soil moisture condition and the spatial distribution of such flood management measures in the catchment. In general, our study has shown that, this concept is effective for small and medium events, but almost negligible for the largest and less frequent floods: this holds true for all different hydro-climatic regions, and with different land-use, soils and morphological settings.
Channel transmission losses in drylands take place normally in extensive alluvial channels or streambeds underlain by fractured rocks. They can play an important role in streamflow rates, groundwater recharge, freshwater supply and channel-associated ecosystems. We aim to develop a process-oriented, semi-distributed channel transmission losses model, using process formulations which are suitable for data-scarce dryland environments and applicable to both hydraulically disconnected losing streams and hydraulically connected losing(/gaining) streams. This approach should be able to cover a large variation in climate and hydro-geologic controls, which are typically found in dryland regions of the Earth. Our model was first evaluated for a losing/gaining, hydraulically connected 30 km reach of the Middle Jaguaribe River (MJR), Ceara, Brazil, which drains a catchment area of 20 000 km(2). Secondly, we applied it to a small losing, hydraulically disconnected 1.5 km channel reach in the Walnut Gulch Experimental Watershed (WGEW), Arizona, USA. The model was able to predict reliably the streamflow volume and peak for both case studies without using any parameter calibration procedure. We have shown that the evaluation of the hypotheses on the dominant hydrological processes was fundamental for reducing structural model uncertainties and improving the streamflow prediction. For instance, in the case of the large river reach (MJR), it was shown that both lateral stream-aquifer water fluxes and groundwater flow in the underlying alluvium parallel to the river course are necessary to predict streamflow volume and channel transmission losses, the former process being more relevant than the latter. Regarding model uncertainty, it was shown that the approaches, which were applied for the unsaturated zone processes (highly nonlinear with elaborate numerical solutions), are much more sensitive to parameter variability than those approaches which were used for the saturated zone (mathematically simple water budgeting in aquifer columns, including backwater effects). In case of the MJR-application, we have seen that structural uncertainties due to the limited knowledge of the subsurface saturated system interactions (i.e. groundwater coupling with channel water; possible groundwater flow parallel to the river) were more relevant than those related to the subsurface parameter variability. In case of the WEGW application we have seen that the non-linearity involved in the unsaturated flow processes in disconnected dryland river systems (controlled by the unsaturated zone) generally contain far more model uncertainties than do connected systems controlled by the saturated flow. Therefore, the degree of aridity of a dryland river may be an indicator of potential model uncertainty and subsequent attainable predictability of the system.
The potential increase in frequency and magnitude of extreme floods is currently discussed in terms of global warming and the intensification of the hydrological cycle. The profound knowledge of past natural variability of floods is of utmost importance in order to assess flood risk for the future. Since instrumental flood series cover only the last ~150 years, other approaches to reconstruct historical and pre-historical flood events are needed. Annually laminated (varved) lake sediments are meaningful natural geoarchives because they provide continuous records of environmental changes > 10000 years down to a seasonal resolution. Since lake basins additionally act as natural sediment traps, the riverine sediment supply, which is preserved as detrital event layers in the lake sediments, can be used as a proxy for extreme discharge events. Within my thesis I examined a ~ 8.50 m long sedimentary record from the pre-Alpine Lake Mondsee (Northeast European Alps), which covered the last 7000 years. This sediment record consists of calcite varves and intercalated detrital layers, which range in thickness from 0.05 to 32 mm. Detrital layer deposition was analysed by a combined method of microfacies analysis via thin sections, Scanning Electron Microscopy (SEM), μX-ray fluorescence (μXRF) scanning and magnetic susceptibility. This approach allows characterizing individual detrital event layers and assigning a corresponding input mechanism and catchment. Based on varve counting and controlled by 14C age dates, the main goals of this thesis are (i) to identify seasonal runoff processes, which lead to significant sediment supply from the catchment into the lake basin and (ii) to investigate flood frequency under changing climate boundary conditions. This thesis follows a line of different time slices, presenting an integrative approach linking instrumental and historical flood data from Lake Mondsee in order to evaluate the flood record inferred from Lake Mondsee sediments. The investigation of eleven short cores covering the last 100 years reveals the abundance of 12 detrital layers. Therein, two types of detrital layers are distinguished by grain size, geochemical composition and distribution pattern within the lake basin. Detrital layers, which are enriched in siliciclastic and dolomitic material, reveal sediment supply from the Flysch sediments and Northern Calcareous Alps into the lake basin. These layers are thicker in the northern lake basin (0.1-3.9 mm) and thinner in the southern lake basin (0.05-1.6 mm). Detrital layers, which are enriched in dolomitic components forming graded detrital layers (turbidites), indicate the provenance from the Northern Calcareous Alps. These layers are generally thicker (0.65-32 mm) and are solely recorded within the southern lake basin. In comparison with instrumental data, thicker graded layers result from local debris flow events in summer, whereas thin layers are deposited during regional flood events in spring/summer. Extreme summer floods as reported from flood layer deposition are principally caused by cyclonic activity from the Mediterranean Sea, e.g. July 1954, July 1997 and August 2002. During the last two millennia, Lake Mondsee sediments reveal two significant flood intervals with decadal-scale flood episodes, during the Dark Ages Cold Period (DACP) and the transition from the Medieval Climate Anomaly (MCA) into the Little Ice Age (LIA) suggesting a linkage of transition to climate cooling and summer flood recurrences in the Northeastern Alps. In contrast, intermediate or decreased flood episodes appeared during the MWP and the LIA. This indicates a non-straightforward relationship between temperature and flood recurrence, suggesting higher cyclonic activity during climate transition in the Northeast Alps. The 7000-year flood chronology reveals 47 debris flows and 269 floods, with increased flood activity shifting around 3500 and 1500 varve yr BP (varve yr BP = varve years before present, before present = AD 1950). This significant increase in flood activity shows a coincidence with millennial-scale climate cooling that is reported from main Alpine glacier advances and lower tree lines in the European Alps since about 3300 cal. yr BP (calibrated years before present). Despite relatively low flood occurrence prior to 1500 varve yr BP, floods at Lake Mondsee could have also influenced human life in early Neolithic lake dwellings (5750-4750 cal. yr BP). While the first lake dwellings were constructed on wetlands, the later lake dwellings were built on piles in the water suggesting an early flood risk adaptation of humans and/or a general change of the Late Neolithic Culture of lake-dwellers because of socio-economic reasons. However, a direct relationship between the final abandonment of the lake dwellings and higher flood frequencies is not evidenced.
Formation or destruction of hyperbolic chaotic attractor under parameter variation is considered with an example represented by Smale-Williams solenoid in stroboscopic Poincare map of two alternately excited non-autonomous van der Pol oscillators. The transition occupies a narrow but finite parameter interval and progresses in such way that periodic orbits constituting a "skeleton" of the attractor undergo saddle-node bifurcation events involving partner orbits from the attractor and from a non-attracting invariant set, which forms together with its stable manifold a basin boundary of the attractor.