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Transition metals in inorganic systems and metalloproteins can occur in different oxidation states, which makes them ideal redox-active catalysts. To gain a mechanistic understanding of the catalytic reactions, knowledge of the oxidation state of the active metals, ideally in operando, is therefore critical. L-edge X-ray absorption spectroscopy (XAS) is a powerful technique that is frequently used to infer the oxidation state via a distinct blue shift of L-edge absorption energies with increasing oxidation state. A unified description accounting for quantum-chemical notions whereupon oxidation does not occur locally on the metal but on the whole molecule and the basic understanding that L-edge XAS probes the electronic structure locally at the metal has been missing to date. Here we quantify how charge and spin densities change at the metal and throughout the molecule for both redox and core-excitation processes. We explain the origin of the L-edge XAS shift between the high-spin complexes Mn-II(acac)(2) and Mn-III(acac)(3) as representative model systems and use ab initio theory to uncouple effects of oxidation-state changes from geometric effects. The shift reflects an increased electron affinity of Mn-III in the core-excited states compared to the ground state due to a contraction of the Mn 3d shell upon core-excitation with accompanied changes in the classical Coulomb interactions. This new picture quantifies how the metal-centered core hole probes changes in formal oxidation state and encloses and substantiates earlier explanations. The approach is broadly applicable to mechanistic studies of redox-catalytic reactions in molecular systems where charge and spin localization/delocalization determine reaction pathways.
Given two weighted graphs (X, b(k), m(k)), k = 1, 2 with b(1) similar to b(2) and m(1) similar to m(2), we prove a weighted L-1-criterion for the existence and completeness of the wave operators W-+/- (H-2, H-1, I-1,I-2), where H-k denotes the natural Laplacian in l(2)(X, m(k)) w.r.t. (X, b(k), m(k)) and I-1,I-2 the trivial identification of l(2)(X, m(1)) with l(2) (X, m(2)). In particular, this entails a general criterion for the absolutely continuous spectra of H-1 and H-2 to be equal.
Local observations indicate that climate change and shifting disturbance regimes are causing permafrost degradation. However, the occurrence and distribution of permafrost region disturbances (PRDs) remain poorly resolved across the Arctic and Subarctic. Here we quantify the abundance and distribution of three primary PRDs using time-series analysis of 30-m resolution Landsat imagery from 1999 to 2014. Our dataset spans four continental-scale transects in North America and Eurasia, covering similar to 10% of the permafrost region. Lake area loss (-1.45%) dominated the study domain with enhanced losses occurring at the boundary between discontinuous and continuous permafrost regions. Fires were the most extensive PRD across boreal regions (6.59%), but in tundra regions (0.63%) limited to Alaska. Retrogressive thaw slumps were abundant but highly localized (< 10(-5)%). Our analysis synergizes the global-scale importance of PRDs. The findings highlight the need to include PRDs in next-generation land surface models to project the permafrost carbon feedback.
In the present paper, we study the problem of existence of honest and adaptive confidence sets for matrix completion. We consider two statistical models: the trace regression model and the Bernoulli model. In the trace regression model, we show that honest confidence sets that adapt to the unknown rank of the matrix exist even when the error variance is unknown. Contrary to this, we prove that in the Bernoulli model, honest and adaptive confidence sets exist only when the error variance is known a priori. In the course of our proofs, we obtain bounds for the minimax rates of certain composite hypothesis testing problems arising in low rank inference.
We analyze a general class of difference operators Hε=Tε+Vε on ℓ2((εZ)d), where Vε is a multi-well potential and ε is a small parameter. We derive full asymptotic expansions of the prefactor of the exponentially small eigenvalue splitting due to interactions between two “wells” (minima) of the potential energy, i.e., for the discrete tunneling effect. We treat both the case where there is a single minimal geodesic (with respect to the natural Finsler metric induced by the leading symbol h0(x,ξ) of Hε) connecting the two minima and the case where the minimal geodesics form an ℓ+1 dimensional manifold, ℓ≥1. These results on the tunneling problem are as sharp as the classical results for the Schrödinger operator in Helffer and Sjöstrand (Commun PDE 9:337–408, 1984). Technically, our approach is pseudo-differential and we adapt techniques from Helffer and Sjöstrand [Analyse semi-classique pour l’équation de Harper (avec application à l’équation de Schrödinger avec champ magnétique), Mémoires de la S.M.F., 2 series, tome 34, pp 1–113, 1988)] and Helffer and Parisse (Ann Inst Henri Poincaré 60(2):147–187, 1994) to our discrete setting.
One of the crucial components in seismic hazard analysis is the estimation of the maximum earthquake magnitude and associated uncertainty. In the present study, the uncertainty related to the maximum expected magnitude mu is determined in terms of confidence intervals for an imposed level of confidence. Previous work by Salamat et al. (Pure Appl Geophys 174:763-777, 2017) shows the divergence of the confidence interval of the maximum possible magnitude m(max) for high levels of confidence in six seismotectonic zones of Iran. In this work, the maximum expected earthquake magnitude mu is calculated in a predefined finite time interval and imposed level of confidence. For this, we use a conceptual model based on a doubly truncated Gutenberg-Richter law for magnitudes with constant b-value and calculate the posterior distribution of mu for the time interval T-f in future. We assume a stationary Poisson process in time and a Gutenberg-Richter relation for magnitudes. The upper bound of the magnitude confidence interval is calculated for different time intervals of 30, 50, and 100 years and imposed levels of confidence alpha = 0.5, 0.1, 0.05, and 0.01. The posterior distribution of waiting times T-f to the next earthquake with a given magnitude equal to 6.5, 7.0, and7.5 are calculated in each zone. In order to find the influence of declustering, we use the original and declustered version of the catalog. The earthquake catalog of the territory of Iran and surroundings are subdivided into six seismotectonic zones Alborz, Azerbaijan, Central Iran, Zagros, Kopet Dagh, and Makran. We assume the maximum possible magnitude m(max) = 8.5 and calculate the upper bound of the confidence interval of mu in each zone. The results indicate that for short time intervals equal to 30 and 50 years and imposed levels of confidence 1 - alpha = 0.95 and 0.90, the probability distribution of mu is around mu = 7.16-8.23 in all seismic zones.
We study the Volterra property of a class of anisotropic pseudo-differential operators on R x B for a manifold B with edge Y and time-variable t. This exposition belongs to a program for studying parabolicity in such a situation. In the present consideration we establish non-smoothing elements in a subalgebra with anisotropic operator-valued symbols of Mellin type with holomorphic symbols in the complex Mellin covariable from the cone theory, where the covariable t of t extends to symbolswith respect to t to the lower complex v half-plane. The resulting space ofVolterra operators enlarges an approach of Buchholz (Parabolische Pseudodifferentialoperatoren mit operatorwertigen Symbolen. Ph. D. thesis, Universitat Potsdam, 1996) by necessary elements to a new operator algebra containing Volterra parametrices under an appropriate condition of anisotropic ellipticity. Our approach avoids some difficulty in choosing Volterra quantizations in the edge case by generalizing specific achievements from the isotropic edge-calculus, obtained by Seiler (Pseudodifferential calculus on manifolds with non-compact edges, Ph. D. thesis, University of Potsdam, 1997), see also Gil et al. (in: Demuth et al (eds) Mathematical research, vol 100. Akademic Verlag, Berlin, pp 113-137, 1997; Osaka J Math 37: 221-260, 2000).
Information on structural features of a fracture network at early stages of Enhanced Geothermal System development is mostly restricted to borehole images and, if available, outcrop data. However, using this information to image discontinuities in deep reservoirs is difficult. Wellbore failure data provides only some information on components of the in situ stress state and its heterogeneity. Our working hypothesis is that slip on natural fractures primarily controls these stress heterogeneities. Based on this, we introduce stress-based tomography in a Bayesian framework to characterize the fracture network and its heterogeneity in potential Enhanced Geothermal System reservoirs. In this procedure, first a random initial discrete fracture network (DFN) realization is generated based on prior information about the network. The observations needed to calibrate the DFN are based on local variations of the orientation and magnitude of at least one principal stress component along boreholes. A Markov Chain Monte Carlo sequence is employed to update the DFN iteratively by a fracture translation within the domain. The Markov sequence compares the simulated stress profile with the observed stress profiles in the borehole, evaluates each iteration with Metropolis-Hastings acceptance criteria, and stores acceptable DFN realizations in an ensemble. Finally, this obtained ensemble is used to visualize the potential occurrence of fractures in a probability map, indicating possible fracture locations and lengths. We test this methodology to reconstruct simple synthetic and more complex outcrop-based fracture networks and successfully image the significant fractures in the domain.
The variabilities of the semidiurnal solar and lunar tides of the equatorial electrojet (EEJ) are investigated during the 2003, 2006, 2009 and 2013 major sudden stratospheric warming (SSW) events in this study. For this purpose, ground-magnetometer recordings at the equatorial observatories in Huancayo and Fuquene are utilized. Results show a major enhancement in the amplitude of the EEJ semidiurnal lunar tide in each of the four warming events. The EEJ semidiurnal solar tidal amplitude shows an amplification prior to the onset of warmings, a reduction during the deceleration of the zonal mean zonal wind at 60 degrees N and 10 hPa, and a second enhancement a few days after the peak reversal of the zonal mean zonal wind during all four SSWs. Results also reveal that the amplitude of the EEJ semidiurnal lunar tide becomes comparable or even greater than the amplitude of the EEJ semidiurnal solar tide during all these warming events. The present study also compares the EEJ semidiurnal solar and lunar tidal changes with the variability of the migrating semidiurnal solar (SW2) and lunar (M2) tides in neutral temperature and zonal wind obtained from numerical simulations at E-region heights. A better agreement between the enhancements of the EEJ semidiurnal lunar tide and the M2 tide is found in comparison with the enhancements of the EEJ semidiurnal solar tide and the SW2 tide in both the neutral temperature and zonal wind at the E-region altitudes.
If (T-t) is a semigroup of Markov operators on an L-1-space that admits a nontrivial lower bound, then a well-known theorem of Lasota and Yorke asserts that the semigroup is strongly convergent as t -> infinity. In this article we generalize and improve this result in several respects. First, we give a new and very simple proof for the fact that the same conclusion also holds if the semigroup is merely assumed to be bounded instead of Markov. As a main result, we then prove a version of this theorem for semigroups which only admit certain individual lower bounds. Moreover, we generalize a theorem of Ding on semigroups of Frobenius-Perron operators. We also demonstrate how our results can be adapted to the setting of general Banach lattices and we give some counterexamples to show optimality of our results. Our methods combine some rather concrete estimates and approximation arguments with abstract functional analytical tools. One of these tools is a theorem which relates the convergence of a time-continuous operator semigroup to the convergence of embedded discrete semigroups.
Tomographic Reservoir Imaging with DNA-Labeled Silica Nanotracers: The First Field Validation
(2018)
This study presents the first field validation of using DNA-labeled silica nanoparticles as tracers to image subsurface reservoirs by travel time based tomography. During a field campaign in Switzerland, we performed short-pulse tracer tests under a forced hydraulic head gradient to conduct a multisource-multireceiver tracer test and tomographic inversion, determining the two-dimensional hydraulic conductivity field between two vertical wells. Together with three traditional solute dye tracers, we injected spherical silica nanotracers, encoded with synthetic DNA molecules, which are protected by a silica layer against damage due to chemicals, microorganisms, and enzymes. Temporal moment analyses of the recorded tracer concentration breakthrough curves (BTCs) indicate higher mass recovery, less mean residence time, and smaller dispersion of the DNA-labeled nanotracers, compared to solute dye tracers. Importantly, travel time based tomography, using nanotracer BTCs, yields a satisfactory hydraulic conductivity tomogram, validated by the dye tracer results and previous field investigations. These advantages of DNA-labeled nanotracers, in comparison to traditional solute dye tracers, make them well-suited for tomographic reservoir characterizations in fields such as hydrogeology, petroleum engineering, and geothermal energy, particularly with respect to resolving preferential flow paths or the heterogeneity of contact surfaces or by enabling source zone characterizations of dense nonaqueous phase liquids.
We generalise disagreement percolation to Gibbs point processes of balls with varying radii. This allows to establish the uniqueness of the Gibbs measure and exponential decay of pair correlations in the low activity regime by comparison with a sub-critical Boolean model. Applications to the Continuum Random Cluster model and the Quermass-interaction model are presented. At the core of our proof lies an explicit dependent thinning from a Poisson point process to a dominated Gibbs point process. (C) 2018 Elsevier B.V. All rights reserved.
In this thesis, we discuss the characterization of orthogroups by so-called disjunctions of identities. The orthogroups are a subclass of the class of completely regular semigroups, a generalization of the concept of a group. Thus there is for all elements of an orthogroup some kind of an inverse element such that both elements commute. Based on a fundamental result by A.H. Clifford, every completely regular semigroup is a semilattice of completely simple semigroups. This allows the description the gross structure of such semigroup. In particular every orthogroup is a semilattice of rectangular groups which are isomorphic to direct products of rectangular bands and groups. Semilattices of rectangular groups coming from various classes are characterized using the concept of an alternative variety, a generalization of the classical idea of a variety by Birkhoff.
After starting with some fundamental definitions and results concerning semigroups, we introduce the concept of disjunctions of identities and summarize some necessary properties. In particular we present some disjunction of identities which is sufficient for a semigroup for being completely regular. Furthermore we derive from this identity some statements concerning Rees matrix semigroups, a possible representation of completely simple semigroups. A main result of this thesis is the general description of disjunctions of identities such that a completely regular semigroup satisfying the described identity is a semilattice of left groups (right groups / groups). In this case the completely regular semigroup is an orthogroup. Furthermore we define various classes of rectangular groups such that there is an exponent taken from a set of pairwise coprime positive integers. An important result is the characterization of the class of all semilattices of particular rectangular groups (taken from the classes defined before) using a set-theoretic minimal set of disjunctions of identities. Additionally we investigate semilattices of groups (so-called Clifford semigroups). For this purpose we consider abelian groups of particular exponents and prove some well-known results from the theory of Clifford semigroups in an alternative way applying the concept of disjunctions of identities. As a practical application of the results concerning semilattices of left zero semigroups and right zero semigroups we identify a particular transformation semigroup. For more detailed information about the product of two arbitrary elements of a semilattice of semigroups we introduce the concept of strong semilattices of semigroups. It is well-known that a semilattice of groups is a strong semilattice of groups. So we can characterize a strong semilattice of groups of particular pairwise coprime exponents by disjunctions of identities. Additionally we describe the class of all strong semilattices of left zero semigroups and right zero semigroups with the help of such kind of identity, and we relate this statement to the theory of normal bands. A possible extension of the already described semilattices of rectangular groups can be achieved by an auxiliary total order (in terms of chains of semigroups). To this end we present a corresponding characterization due to disjunctions of identities which is obviously minimal. A list of open questions which have arisen during the research for this thesis, but left crude, is attached.
In the thesis there are constructed new quantizations for pseudo-differential boundary value problems (BVPs) on manifolds with edge. The shape of operators comes from Boutet de Monvel’s calculus which exists on smooth manifolds with boundary. The singular case, here with edge and boundary, is much more complicated. The present approach simplifies the operator-valued symbolic structures by using suitable Mellin quantizations on infinite stretched model cones of wedges with boundary. The Mellin symbols themselves are, modulo smoothing ones, with asymptotics, holomorphic in the complex Mellin covariable. One of the main results is the construction of parametrices of elliptic elements in the corresponding operator algebra, including elliptic edge conditions.
Neue Medien“ war über viele Jahre hinweg das Codewort für Computer, die den Einzug in den Schulunterricht schaffen sollten – wenn es nach den Befürwortern ging. Die Widerstände, gerade in der Grundschule, waren groß und vielfältig. Es ist verständlich, dass kurz nach der spielerischen Heranführung an Bildung im Kindergarten, in einer Zeit, in der die Schülerinnen und Schüler auch das soziale Miteinander einüben müssen und auch fein- und grobmotorische Fähigkeiten erwerben sollen, das vereinzelnde Sitzen vor einem Bildschirm nicht zu den obersten Prioritäten gehört – und auch unserer Meinung nach nicht gehören sollte. In den letzten Jahren hat sich der Begriff der neuen Medien aber verändert, und das, was bisher damit verbunden wurde, ist mit der „Digitalisierung“ nicht nur des Schulunterrichts, sondern des ganzen Lebens, zu einem Dreh- und Angelpunkt der Bildung geworden. Statt klobigen Computern mit Bildschirmen, die das Miteinander schon über die Ausstattung der Computerräume in die falsche Bahn lenken, haben mobile Geräte in der Hand der Schülerinnen und Schüler übernommen. Diese können nun gemeinsam an einem Gerät arbeiten, sie können direkt mit den Bildschirminhalten interagieren, sie können die Kameras, Mikrophone und Sensoren nutzen, um authentische Daten zu erfassen und zu verarbeiten, sie können auch außerhalb des Klassenraums oder der Schule damit arbeiten und haben inzwischen fast jederzeit das ganze Wissen des Internets mit dabei. Schwerpunkt dieses Bandes ist daher der Umgang mit Tablets und den darauf laufenden „Apps“ im Mathematikunterricht. In fünf Beiträgen werden konkrete Unterrichtsvorschläge gemacht, die als Blaupausen für App-gestützten Unterricht dienen können. Ergänzt wird dieser Band durch einen allgemeinen Leitfaden zur Beurteilung von Apps für den Mathematikunterricht samt Beispielen.
A doppelalgebra is an algebra defined on a vector space with two binary linear associative operations. Doppelalgebras play a prominent role in algebraic K-theory. We consider doppelsemigroups, that is, sets with two binary associative operations satisfying the axioms of a doppelalgebra. Doppelsemigroups are a generalization of semigroups and they have relationships with such algebraic structures as interassociative semigroups, restrictive bisemigroups, dimonoids, and trioids.
In the lecture notes numerous examples of doppelsemigroups and of strong doppelsemigroups are given. The independence of axioms of a strong doppelsemigroup is established. A free product in the variety of doppelsemigroups is presented. We also construct a free (strong) doppelsemigroup, a free commutative (strong) doppelsemigroup, a free n-nilpotent (strong) doppelsemigroup, a free n-dinilpotent (strong) doppelsemigroup, and a free left n-dinilpotent doppelsemigroup. Moreover, the least commutative congruence, the least n-nilpotent congruence, the least n-dinilpotent congruence on a free (strong) doppelsemigroup and the least left n-dinilpotent congruence on a free doppelsemigroup are characterized.
The book addresses graduate students, post-graduate students, researchers in algebra and interested readers.