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Stress plays a key role in modulating addictive behavior and can cause relapse following periods of abstinence. Common effects of stress and alcohol on the dopaminergic system have been suggested, although the precise mechanisms are unclear. Here, we investigated 20 detoxified alcohol-dependent patients and 19 matched healthy controls and assessed striatal D2/D3 availability using [F-18]-fallypride positron emission tomography and stressful life events. We found a strong association between striatal D2/D3 availability and stress in patients, but not in healthy controls. Interestingly, we found increased D2/D3 receptor availability in patients with higher stress levels. This mirrors complex interactions between stress and alcohol intake in animal studies and emphasizes the importance to investigate stress exposure in neurobiological studies of addiction.
Germany and the United Kingdom have domestic shale gas reserves which they may exploit in the future to complement their national energy strategies. However gas production releases volatile organic compounds (VOC) and nitrogen oxides (NOx), which through photochemical reaction form ground-level ozone, an air pollutant that can trigger adverse health effects e.g. on the respiratory system. This study explores the range of impacts of a potential shale gas industry in these two countries on local and regional ambient ozone. To this end, comprehensive emission scenarios are used as the basis for input to an online-coupled regional chemistry transport model (WRF-Chem). Here we simulate shale gas scenarios over summer (June, July, August) 2011, exploring the effects of varying VOC emissions, gas speciation, and concentration of NOx emissions over space and time, on ozone formation. An evaluation of the model setup is performed, which exhibited the model’s ability to predict surface meteorological and chemical variables well compared with observations, and consistent with other studies. When different shale gas scenarios were employed, the results show a peak increase in maximum daily 8-hour average ozone from 3.7 to 28.3 μg m–3. In addition, we find that shale gas emissions can force ozone exceedances at a considerable percentage of regulatory measurement stations locally (up to 21% in Germany and 35% in the United Kingdom) and in distant countries through long-range transport, and increase the cumulative health-related metric SOMO35 (maximum percent increase of ~28%) throughout the region. Findings indicate that VOC emissions are important for ozone enhancement, and to a lesser extent NOx, meaning that VOC regulation for a future European shale gas industry will be of especial importance to mitigate unfavorable health outcomes. Overall our findings demonstrate that shale gas production in Europe can worsen ozone air quality on both the local and regional scales.
The Alpine orogen formed as a result of the collision between the Adriatic and European plates. Significant crustal heterogeneity exists within the region due to the long history of interplay between these plates, other continental and oceanic blocks in the region, and inherited crustal features from earlier orogenies. Deformation relating to the collision continues to the present day. Here, a seismically constrained, 3-D structural and density model of the lithosphere of the Alps and their respective forelands, derived from integrating numerous geoscientific datasets, was adjusted to match the observed gravity field. It is shown that the distribution of seismicity and deformation within the region correlates well to thickness and density changes within the crust, and that the present-day Adriatic crust is both thinner and denser (22.5 km, 2800 kg m(-3) ) than the European crust (27.5 km, 2750 kg m(-3)). Alpine crust derived from each respective plate is found to show the same trend, with zones of Adriatic provenance (Austro-Alpine unit and Southern Alps) found to be denser and those of European provenance (Helvetic zone and Tauern Window) to be less dense. This suggests that the respective plates and related terranes had similar crustal properties to the present-day ones prior to orogenesis. The model generated here is available for open-access use to further discussions about the crust in the region.
Influence of the Main Border Faults on the 3D Hydraulic Field of the Central Upper Rhine Graben
(2019)
The Upper Rhine Graben (URG) is an active rift with a high geothermal potential. Despite being a well-studied area, the three-dimensional interaction of the main controlling factors of the thermal and hydraulic regime is still not fully understood. Therefore, we have used a data-based 3D structural model of the lithological configuration of the central URG for some conceptual numerical experiments of 3D coupled simulations of fluid and heat transport. To assess the influence of the main faults bordering the graben on the hydraulic and the deep thermal field, we carried out a sensitivity analysis on fault width and permeability. Depending on the assigned width and permeability of the main border faults, fluid velocity and temperatures are affected only in the direct proximity of the respective border faults. Hence, the hydraulic characteristics of these major faults do not significantly influence the graben-wide groundwater flow patterns. Instead, the different scenarios tested provide a consistent image of the main characteristics of fluid and heat transport as they have in common: (1) a topography-driven basin-wide fluid flow perpendicular to the rift axis from the graben shoulders to the rift center, (2) a N/NE-directed flow parallel to the rift axis in the center of the rift and, (3) a pronounced upflow of hot fluids along the rift central axis, where the streams from both sides of the rift merge. This upflow axis is predicted to occur predominantly in the center of the URG (northern and southern model area) and shifted towards the eastern boundary fault (central model area).
The humidity-induced swelling and exchange behavior of a block copolymer thin film, which consists of a zwitterionic poly(sulfobetaine) [poly(N,N-dimethyl-N-(3-(methacrylamido)propyl)ammoniopropanesulfonate) (PSPP)] block and a nonionic poly(N-isopropylacrylamide) (PNIPAM) block, are investigated by time-of-flight neutron reflectometry (TOF-NR). We monitor in situ the swelling in the H2O atmosphere, followed by an exchange with D2O. In the reverse experiment, swelling in the D2O atmosphere and the subsequent exchange with H2O are studied. Both, static and kinetic TOF-NR measurements indicate significant differences in the interactions between the PSPP80-b-PNIPAM(130) thin film and H2O or D2O, which we attribute to the different H- and D-bonds between water and the polymer. Changes in the chain conformation and hydrogen bonding are probed with Fourier transform infrared spectroscopy during the kinetics of the swelling and exchange processes, which reveals the key roles of the ionic SO3- group in the PSPP block and of the polar amide groups of both blocks during water uptake and exchange.
We report on a combined theoretical and experimental study of core-excitation spectra of gas and liquid phase methanol as obtained with the use of X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). The electronic transitions are studied with computational methods that include strict and extended second-order algebraic diagrammatic construction [ADC(2) and ADC(2)-x], restricted active space second-order perturbation theory, and time-dependent density functional theory-providing a complete assignment of the near oxygen K-edge XAS. We show that multimode nuclear dynamics is of crucial importance for explaining the available experimental XAS and RIXS spectra. The multimode nuclear motion was considered in a recently developed "mixed representation" where dissociative states and highly excited vibrational modes are accurately treated with a time-dependent wave packet technique, while the remaining active vibrational modes are described using Franck-Condon amplitudes. Particular attention is paid to the polarization dependence of RIXS and the effects of the isotopic substitution on the RIXS profile in the case of dissociative core-excited states. Our approach predicts the splitting of the 2a RIXS peak to be due to an interplay between molecular and pseudo-atomic features arising in the course of transitions between dissociative core- and valence-excited states. The dynamical nature of the splitting of the 2a peak in RIXS of liquid methanol near pre-edge core excitation is shown. The theoretical results are in good agreement with our liquid phase measurements and gas phase experimental data available from the literature. (C) 2019 Author(s).
The nitrogen and sulfur K-edge X-ray absorption spectra of aqueous 2-thiopyridone, a model system for excited-state proton transfer in several recent time-resolved measurements, have been simulated from ab initio molecular dynamics. Spectral signatures of the local intra- and inter-molecular structure are identified and rationalized, which facilitates experimental interpretation and optimization. In particular, comparison of aqueous and gas phase spectrum simulations assesses the previously unquantified solvatization effects, where hydrogen bonding is found to yield solvatochromatic shifts up to nearly 1 eV of the main peak positions. Thereby, while each K-edge can still decisively determine the local protonation of its core-excited site, only their combined, complementary fingerprints allow separating all of the three relevant molecular forms, giving a complete picture of the proton transfer.
The phase diagram of water harbors controversial views on underlying structural properties of its constituting molecular moieties, its fluctuating hydrogen-bonding network, as well as pair-correlation functions. In this work, long energy-range detection of the X-ray absorption allows us to unambiguously calibrate the spectra for water gas, liquid, and ice by the experimental atomic ionization cross-section. In liquid water, we extract the mean value of 1.74 +/- 2.1% donated and accepted hydrogen bonds per molecule, pointing to a continuous-distribution model. In addition, resonant inelastic X-ray scattering with unprecedented energy resolution also supports continuous distribution of molecular neighborhoods within liquid water, as do X-ray emission spectra once the femtosecond scattering duration and proton dynamics in resonant X-ray-matter interaction are taken into account. Thus, X-ray spectra of liquid water in ambient conditions can be understood without a two-structure model, whereas the occurrence of nanoscale-length correlations within the continuous distribution remains open.
Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.