Semiclassical time--dependent propagation in three dimensions: How accurate is it for a Coulomb potential?

A unified semiclassical time propagator is used to calculate the semiclassical time-correlation function in three cartesian dimensions for a particle moving in an attractive Coulomb potential. It is demonstrated that under these conditions the singularity of the potential does not cause any difficulties and the Coulomb interaction can be treated as any other non-singular potential. Moreover, by virtue of our three-dimensional calculation, we can explain the discrepancies between previous semiclassical and quantum results obtained for the one-dimensional radial Coulomb problem.Comment: 8 pages, 4 figures (EPS

Data-driven charging strategies for grid-beneficial, customer-oriented and battery-preserving electric mobility

Electric Vehicle (EV) penetration and renewable energies enables synergies between energy supply, vehicle users, and the mobility sector. However, also new issues arise for car manufacturers: During charging and discharging of EV batteries a degradation (battery aging) occurs that correlates with a value depreciation of the entire EV. As EV users' satisfaction depends on reliable and value-stable products, car manufacturers offer charging assistants for simplified and sustainable EV usage by considering individual customer needs and battery aging. Hitherto models to quantify battery aging have limited practicability due to a complex execution. Data-driven methods hold feasible alternatives for SOH estimation. However, the existing approaches barely use user-related data. By means of a linear and a neural network regression model, we first estimate the energy consumption for driving considering individual driving styles and environmental conditions. In following work, the consumption model trained on data from batteries without degradation can be used to estimate the energy consumption for EVs with aged batteries. A discrepancy between the estimation and the real consumption indicates a battery aging caused by increased internal losses. We then target to evaluate the influence of charging strategies on battery degradation

Global impacts of tropospheric halogens (Cl, Br, I) on oxidants and composition in GEOS-Chem [Discussion paper]

We present a simulation of the global present-day composition of the troposphere which includes the chemistry of halogens (Cl, Br, I). Building on previous work within the GEOS-Chem model we include emissions of inorganic iodine from the oceans, anthropogenic and biogenic sources of halogenated gases, gas phase chemistry, and a parameterised approach to heterogeneous halogen chemistry. Consistent with Schmidt et al. (2016) we do not include sea-salt debromination. Observations of halogen radicals (BrO, IO) are sparse but the model has some skill in reproducing these. Modelled IO shows both high and low biases when compared to different datasets, but BrO concentrations appear to be modelled low. Comparisons to the very sparse observations dataset of reactive Cl species suggest the model represents a lower limit of the impacts of these species, likely due to underestimates in emissions and therefore burdens. Inclusion of Cl, Br, and I results in a general improvement in simulation of ozone (O3) concentrations, except in polar regions where the model now underestimates O3 concentrations. Halogen chemistry reduces the global tropospheric O3 burden by 18.6 %, with the O3 lifetime reducing from 26 to 22 days. Global mean OH concentrations of 1.28  ×  106 molecules cm−3 are 8.2 % lower than in a simulation without halogens, leading to an increase in the CH4 lifetime (10.8 %) due to OH oxidation from 7.47 to 8.28 years. Oxidation of CH4 by Cl is small (∼  2 %) but Cl oxidation of other VOCs (ethane, acetone, and propane) can be significant (∼  15–27 %). Oxidation of VOCs by Br is smaller, representing 3.9 % of the loss of acetaldehyde and 0.9 % of the loss of formaldehyde

Spin correlations in spin blockade

We investigate spin currents and spin-current correlations for double quantum dots in the spin blockade regime. By analysing the time evolution of the density matrix, we obtain the spin resolved currents and derive from a generating function an expression for the fluctuations and correlations. Both the charge current and the spin current turn out to be generally super-Poissonian. Moreover, we study the influence of ac fields acting upon the transported electrons. In particular, we focus on fields that cause spin rotation or photon-assisted tunnelling.Comment: 14 pages, 9 figure

Iodine monoxide in the Western Pacific marine boundary layer

A latitudinal cross-section and vertical profiles of iodine monoxide (IO) are reported from the marine boundary layer of the Western Pacific. The measurements were taken using Multi-Axis Differential Optical Absorption Spectroscopy (MAX-DOAS) during the TransBrom cruise of the German research vessel Sonne, which led from Tomakomai, Japan (42° N, 141° E) through the Western Pacific to Townsville, Australia (19° S, 146° E) in October 2009. In the marine boundary layer within the tropics (between 20° N and 5° S), IO mixing ratios ranged between 1 and 2.2 ppt, whereas in the subtropics and at mid-latitudes typical IO mixing ratios were around 1 ppt in the daytime. The profile retrieval reveals that the bulk of the IO was located in the lower part of the marine boundary layer. Photochemical simulations indicate that the organic iodine precursors observed during the cruise (CH3I, CH2I2, CH2ClI, CH2BrI) are not sufficient to explain the measured IO mixing ratios. Reasonable agreement between measured and modelled IO can only be achieved, if an additional sea-air flux of inorganic iodine (e.g. I2) is assumed in the model. Our observations add further evidence to previous studies that reactive iodine is an important oxidant in the marine boundary layer

Semiclassical description of multiphoton processes

We analyze strong field atomic dynamics semiclassically, based on a full time-dependent description with the Hermann-Kluk propagator. From the properties of the exact classical trajectories, in particular the accumulation of action in time, the prominent features of above threshold ionization (ATI) and higher harmonic generation (HHG) are proven to be interference phenomena. They are reproduced quantitatively in the semiclassical approximation. Moreover, the behavior of the action of the classical trajectories supports the so called strong field approximation which has been devised and postulated for strong field dynamics.Comment: 10 pages, 11 figure

Influence of aviation fuel composition on the formation and lifetime of contrails — a literature review

The question of how aviation fuel composition affects the formation and lifetime of contrails is a complex one. Although the theory regarding initial contrail formation is well-founded in thermodynamics and proven to be correct by measurements, there remain large uncertainties in terms of persistent contrails forming contrail cirrus. These originate both from processes which are not yet fully understood and from the complexity of quantifying the many factors of influence on their effect on climate. There is an extended cause-effect chain from fuel composition through its combustion and consequential emissions, to contrail formation and their spreading in the atmosphere, and microphysical and optical properties. These properties affect the lifetime and radiative effect of single contrails to the global and multi-annual average of the radiative effects of all contrails, and thus eventually to their climate impact. This problem extends over 17 orders of magnitude in space and time, from the scales of single molecules (about 0.1 nm) and their elementary interactions (say, 1 ns) to the global scales of climate (say, 10,000 km and 10-30 years). It is not possible to cover such a vast range with a single numerical model or with relatively few measurements

Combined Effects of Ocean Acidification and Light or Nitrogen Availabilities on ¹³C Fractionation in Marine Dinoflagellates

Along with increasing oceanic CO2 concentrations, enhanced stratification constrains phytoplankton to shallower upper mixed layers with altered light regimes and nutrient concentrations. Here, we investigate the effects of elevated pCO2 in combination with light or nitrogen-limitation on 13C fractionation (ep) in four dinoflagellate species. We cultured Gonyaulax spinifera and Protoceratium reticulatum in dilute batches under low-light (‘LL’) and high-light (‘HL’) conditions, and grew Alexandrium fundyense and Scrippsiella trochoidea in nitrogen-limited continuous cultures (‘LN’) and nitrogen-replete batches (‘HN’). The observed CO2-dependency of ep remained unaffected by the availability of light for both G. spinifera and P. reticulatum, though at HL ep was consistently lower by about 2.7‰ over the tested CO2 range for P. reticulatum. This may reflect increased uptake of (13C-enriched) bicarbonate fueled by increased ATP production under HL conditions. The observed CO2-dependency of ep disappeared under LN conditions in both A. fundyense and S. trochoidea. The generally higher ep under LN may be associated with lower organic carbon production rates and/or higher ATP:NADPH ratios. CO2-dependent ep under non-limiting conditions has been observed in several dinoflagellate species, showing potential for a new CO2-proxy. Our results however demonstrate that light- and nitrogen-limitation also affect ep, thereby illustrating the need to carefully consider prevailing environmental conditions

3D‐Printed Metal–Organic Framework‐Derived Composites for Enhanced Photocatalytic Hydrogen Generation

This is the final version. Available on open access from Wiley via the DOI in this recordData Availability Statement: Research data are not shared.Direct ink writing technique is used to 3D print Ti-metal–organic framework (MOF) NH2-MIL-125 mixed with boehmite dispersal. Pt is also deposited onto 3D-printed monolith using atomic layer deposition (ALD) to offer additional catalytic sites. The Ti-MOF-derived powder sample and the pyrolyzed 3D-printed monolith samples are evaluated for photocatalytic H2 evolution under UV–vis light. As a proof of concept, herein, it is demonstrated that 3D-printed MOF-derived monolith photocatalysts show five times higher H2 evolution performance compared with TiO2/C powder sample due to better interaction between 3D-printed photocatalysts and the incident light. The high surface area, the formation of hierarchical macro- to nanopores, and the optimizable shape/size of the 3D-printed catalyst maximize the exposure of catalytic active sites to incident photons and increase their photocatalytic H2 evolution performance. In addition, the N-functionalized porous carbon from organic linker, and the uniformly distributed Pt/PtOx species deposited by ALD, provide cocatalytic active sites for photocatalytic reaction and further enhance photocatalytic activity 30% of 3D-printed monoliths. This work on the 3D-printed MOF-derived free-standing monoliths for photocatalytic application provides a readily available approach to further fabricate a variety of 3D-printed MOF-based and derived materials for different energy and environment applications