@misc{WirthNeumannAntoniettietal.2014, author = {Wirth, Jonas and Neumann, Rainer and Antonietti, Markus and Saalfrank, Peter}, title = {Adsorption and photocatalytic splitting of water on graphitic carbon nitride}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-74391}, pages = {15917 -- 15926}, year = {2014}, abstract = {Graphitic carbon nitride, g-C₃N₄, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C₃N₄ by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H⁺ reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H₂ production O₂ evolution is only possible in the presence of oxidation cocatalysts.}, language = {en} } @misc{TillnerLangerKempkaetal.2016, author = {Tillner, Elena and Langer, Maria and Kempka, Thomas and K{\"u}hn, Michael}, title = {Fault damage zone volume and initial salinity distribution determine intensity of shallow aquifer salinisation in subsurface storage}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, number = {548}, issn = {1866-8372}, doi = {10.25932/publishup-41185}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-411854}, pages = {19}, year = {2016}, abstract = {Injection of fluids into deep saline aquifers causes a pore pressure increase in the storage formation, and thus displacement of resident brine. Via hydraulically conductive faults, brine may migrate upwards into shallower aquifers and lead to unwanted salinisation of potable groundwater resources. In the present study, we investigated different scenarios for a potential storage site in the Northeast German Basin using a three-dimensional (3-D) regional-scale model that includes four major fault zones. The focus was on assessing the impact of fault length and the effect of a secondary reservoir above the storage formation, as well as model boundary conditions and initial salinity distribution on the potential salinisation of shallow groundwater resources. We employed numerical simulations of brine injection as a representative fluid. Our simulation results demonstrate that the lateral model boundary settings and the effective fault damage zone volume have the greatest influence on pressure build-up and development within the reservoir, and thus intensity and duration of fluid flow through the faults. Higher vertical pressure gradients for short fault segments or a small effective fault damage zone volume result in the highest salinisation potential due to a larger vertical fault height affected by fluid displacement. Consequently, it has a strong impact on the degree of shallow aquifer salinisation, whether a gradient in salinity exists or the saltwater-freshwater interface lies below the fluid displacement depth in the faults. A small effective fault damage zone volume or low fault permeability further extend the duration of fluid flow, which can persist for several tens to hundreds of years, if the reservoir is laterally confined. Laterally open reservoir boundaries, large effective fault damage zone volumes and intermediate reservoirs significantly reduce vertical brine migration and the potential of freshwater salinisation because the origin depth of displaced brine is located only a few decametres below the shallow aquifer in maximum. The present study demonstrates that the existence of hydraulically conductive faults is not necessarily an exclusion criterion for potential injection sites, because salinisation of shallower aquifers strongly depends on initial salinity distribution, location of hydraulically conductive faults and their effective damage zone volumes as well as geological boundary conditions.}, language = {en} } @misc{SunyerHundechaLawrenceetal.2015, author = {Sunyer, M. A. and Hundecha, Y. and Lawrence, D. and Madsen, H. and Willems, Patrick and Martinkova, M. and Vormoor, Klaus Josef and B{\"u}rger, Gerd and Hanel, Martin and Kriaučiūnienė, J. and Loukas, A. and Osuch, M. and Y{\"u}cel, I.}, title = {Inter-comparison of statistical downscaling methods for projection of extreme precipitation in Europe}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, number = {512}, issn = {1866-8372}, doi = {10.25932/publishup-40892}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-408920}, pages = {21}, year = {2015}, abstract = {Information on extreme precipitation for future climate is needed to assess the changes in the frequency and intensity of flooding. The primary source of information in climate change impact studies is climate model projections. However, due to the coarse resolution and biases of these models, they cannot be directly used in hydrological models. Hence, statistical downscaling is necessary to address climate change impacts at the catchment scale. This study compares eight statistical downscaling methods (SDMs) often used in climate change impact studies. Four methods are based on change factors (CFs), three are bias correction (BC) methods, and one is a perfect prognosis method. The eight methods are used to downscale precipitation output from 15 regional climate models (RCMs) from the ENSEMBLES project for 11 catchments in Europe. The overall results point to an increase in extreme precipitation in most catchments in both winter and summer. For individual catchments, the downscaled time series tend to agree on the direction of the change but differ in the magnitude. Differences between the SDMs vary between the catchments and depend on the season analysed. Similarly, general conclusions cannot be drawn regarding the differences between CFs and BC methods. The performance of the BC methods during the control period also depends on the catchment, but in most cases they represent an improvement compared to RCM outputs. Analysis of the variance in the ensemble of RCMs and SDMs indicates that at least 30\% and up to approximately half of the total variance is derived from the SDMs. This study illustrates the large variability in the expected changes in extreme precipitation and highlights the need for considering an ensemble of both SDMs and climate models. Recommendations are provided for the selection of the most suitable SDMs to include in the analysis.}, language = {en} } @misc{NorellJayHantschmannetal.2018, author = {Norell, Jesper and Jay, Raphael Martin and Hantschmann, Markus and Eckert, Sebastian and Guo, Meiyuan and Gaffney, Kelly J. and Wernet, Philippe and Lundberg, Marcus and F{\"o}hlisch, Alexander and Odelius, Michael}, title = {Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species}, series = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe}, journal = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe}, number = {779}, issn = {1866-8372}, doi = {10.25932/publishup-43749}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-437493}, pages = {7243 -- 7253}, year = {2018}, abstract = {We describe how inversion symmetry separation of electronic state manifolds in resonant inelastic soft X-ray scattering (RIXS) can be applied to probe excited-state dynamics with compelling selectivity. In a case study of Fe L-3-edge RIXS in the ferricyanide complex Fe(CN)(6)(3-), we demonstrate with multi-configurational restricted active space spectrum simulations how the information content of RIXS spectral fingerprints can be used to unambiguously separate species of different electronic configurations, spin multiplicities, and structures, with possible involvement in the decay dynamics of photo-excited ligand-to-metal charge-transfer. Specifically, we propose that this could be applied to confirm or reject the presence of a hitherto elusive transient Quartet species. Thus, RIXS offers a particular possibility to settle a recent controversy regarding the decay pathway, and we expect the technique to be similarly applicable in other model systems of photo-induced dynamics.}, language = {en} } @misc{MakwanaYan2020, author = {Makwana, Kirit D. and Yan, Huirong}, title = {Properties of magnetohydrodynamic modes in compressively driven plasma turbulence}, series = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, volume = {10}, journal = {Postprints der Universit{\"a}t Potsdam : Mathematisch-Naturwissenschaftliche Reihe}, number = {3}, publisher = {American Physical Society (APS)}, address = {College Park}, issn = {1866-8372}, doi = {10.25932/publishup-53160}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-531607}, pages = {17}, year = {2020}, abstract = {We study properties of magnetohydrodynamic (MHD) eigenmodes by decomposing the data of MHD simulations into linear MHD modes-namely, the Alfven, slow magnetosonic, and fast magnetosonic modes. We drive turbulence with a mixture of solenoidal and compressive driving while varying the Alfven Mach number (M-A), plasma beta, and the sonic Mach number from subsonic to transsonic. We find that the proportion of fast and slow modes in the mode mixture increases with increasing compressive forcing. This proportion of the magnetosonic modes can also become the dominant fraction in the mode mixture. The anisotropy of the modes is analyzed by means of their structure functions. The Alfven-mode anisotropy is consistent with the Goldreich-Sridhar theory. We find a transition from weak to strong Alfvenic turbulence as we go from low to high M-A. The slow-mode properties are similar to the Alfven mode. On the other hand, the isotropic nature of fast modes is verified in the cases where the fast mode is a significant fraction of the mode mixture. The fast-mode behavior does not show any transition in going from low to high M-A. We find indications that there is some interaction between the different modes, and the properties of the dominant mode can affect the properties of the weaker modes. This work identifies the conditions under which magnetosonic modes can be a major fraction of turbulent astrophysical plasmas, including the regime of weak turbulence. Important astrophysical implications for cosmic-ray transport and magnetic reconnection are discussed.}, language = {en} } @misc{EhlertHolzweberLippitzetal.2016, author = {Ehlert, Christopher and Holzweber, Markus and Lippitz, Andreas and Unger, Wolfgang E. S. and Saalfrank, Peter}, title = {A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-394417}, pages = {8654 -- 8661}, year = {2016}, abstract = {In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC1im]+[NTf2]- and [C4C1im]+[I]-). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Furthermore, a detailed assignment of resonance features to excitation centers (carbon or nitrogen atoms) leads to a consistent interpretation of the spectra.}, language = {en} }