Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challenging task with a very high barrier-to-entry, given the complexities and nuances of each individual simulation package. This task is non-trivial even for experts in the electronic structure field and nearly formidable for non-expert researchers. Lightshow solves this problem by providing a uniform abstraction for writing computational x-ray spectroscopy input files for multiple popular codes, including FEFF, VASP, OCEAN, EXCITING and XSPECTRA. Its extendable framework will also allow the community to easily add new functions and to incorporate new simulation codes.Comment: 3 pages, 1 figure, software can be found open source under the BSD-3-clause license at https://github.com/AI-multimodal/Lightsho

Universal corrections to scaling for block entanglement in spin-1/2 XX chains

We consider the R\'enyi entropies $S_n(\ell)$ in the one dimensional spin-1/2 Heisenberg XX chain in a magnetic field. The case n=1 corresponds to the von Neumann ``entanglement'' entropy. Using a combination of methods based on the generalized Fisher-Hartwig conjecture and a recurrence relation connected to the Painlev\'e VI differential equation we obtain the asymptotic behaviour, accurate to order ${\cal O}(\ell^{-3})$, of the R\'enyi entropies $S_n(\ell)$ for large block lengths $\ell$. For n=1,2,3,10 this constitutes the 3,6,10,48 leading terms respectively. The o(1) contributions are found to exhibit a rich structure of oscillatory behaviour, which we analyze in some detail both for finite $n$ and in the limit $n\to\infty$.Comment: 25 pages, 5 figure

Cyclodepsipeptides from Marine Sponges: Natural Agents for Drug Research

A number of natural products from marine sponges, such as cyclodepsipeptides, have been identified. The structural characteristics of this family of cyclic peptides include various unusual amino acid residues and unique N-terminal polyketide-derived moieties. Papuamides are representatives of a class of marine sponge derived cyclic depsipeptides, including callipeltin A, celebesides A and B, homophymine A, mirabamides, microspinosamide, neamphamide A and theopapuamides. They are thought to have cytoprotective activity against HIV-1 in vitro by inhibiting viral entry. Jasplakinolide, a representative member of marine sponge-derived cyclodepsipeptides that include arenastatin A, geodiamolides, homophymines, spongidepsin and theopapuamides, is a potent inducer of actin polymerization in vitro. Although actin dynamics is essential for tumor metasasis, no actin targeting drugs have been used in clinical trials due to their severe cytotoxicity. Nonetheless, the actin cytoskeleton remains a potential target for anti-cancer drug development. These features imply the use of cyclodepsipeptides as molecular models in drug research

Plausible Visualization of the Dynamic Digital Factory with Massive Amounts of Lights

In the last years an enormous progress has been made in improving the visual quality of virtual worlds through approximations of former computationally expensive global illumination (GI) effects. Nevertheless, the handling of dynamic or even deformable content in massive data sets illuminated and shadowed by massive light sources still represents some kind of killer application. Besides the gaming industry, these demands are especially made in digital factory planning applications, where moreover preprocessing times and additional manual preparations of the virtual scenarios have to be avoided to keep a short time to production and accordingly to market. Therefore, we present an efficient rendering pipeline and concept for the creation of a plausible illumination for the digital factory, able to handle dynamic content in massive data sets at a large extent, that are plausibly illuminated and shadowed with a lot of light sources and encoded with high dynamic range information at interactive frame rates in a high resolution. The most important aspects for a visually plausible result are analysed on basis of real images of a factory and at last evaluated with the achieved results. Finally, we give a detailed overview and analysis of the performance of the incorporated techniques on modern graphics hardware to identify the main bottlenecks and key points for future research and conclude with an extensive reflection of the benefits of a plausible illumination for digital factory planning applications

High reproducible CO2 laser spliced fiber-collimator for a space borne laser system

The Gravity Recovery and Climate Experiment Follow-On (GRACE FO) is a space borne mission to map variations in the earth's gravity field with an even greater accuracy than the first GRACE mission. GRACE FO is a collaborative project of NASA (USA) and GFZ (Germany) scheduled for launch in 2017. On GRACE the gravity field is reconstructed from a measurement of the distance variation between two satellites following each other in 200 km distance by use of a microwave ranging instrument. On GRACE FO a laser ranging interferometer (LRI) is added as a demonstrator in addition to the microwave. Moving from microwave range to optical wavelengths provides an improvement in distance measurement noise from some μm/âHz to 80 nm/âHz down to 0.01 Hz frequency. The criteria on the beam delivery system are demanding, in particular with respect to laser beam quality, wave front deviation and pointing as well as thermal and mechanical stability. Conventionally such a system can be m anufactured with at least two special mounted lenses or an aspheric lens aligned with respect to the fiber end. However, the alignment of this optical system must be maintained throughout the mission, including the critical launch phase and a wide temperature range in orbit, leading to high alignment effort and athermal design requirements. The monolithic fiber-collimator presented here provides excellent optical and thermal and mechanical performance. It is a part of the LRI and located on the Optical Bench Assembly (OBA) which has already been described in [1, 3]

Comprehensive Characterization of Shredded Lithium‐Ion Battery Recycling Material

Comprehensive characterization of shredded lithium-ion battery (LIB) recycling material was performed. As a result, a toolbox for analysis of these complex samples compromising various electrolyte, active and inactive materials is provided. By means of extraction and pyrolysis with subsequent chromatography and mass spectrometry-based analyses for example identification of hazardous species and polymer binder residues on trace level was enabled. Thus, detailed feedstock characterization serves as a starting point for risk assessment, tailored material treatment and targeted process control within LIB recycling. Comprehensive Characterization of Shredded Lithium-Ion Battery Recycling Material (Nowak et al.) #ProjektDEA

Dissociation dynamics of the diamondoid adamantane upon photoionization by XUV femtosecond pulses

International audienceAbstract This work presents a photodissociation study of the diamondoid adamantane using extreme ultraviolet femtosecond pulses. The fragmentation dynamics of the dication is unraveled by the use of advanced ion and electron spectroscopy giving access to the dissociation channels as well as their energetics. To get insight into the fragmentation dynamics, we use a theoretical approach combining potential energy surface determination, statistical fragmentation methods and molecular dynamics simulations. We demonstrate that the dissociation dynamics of adamantane dications takes place in a two-step process: barrierless cage opening followed by Coulomb repulsion-driven fragmentation

Identification of Soluble Degradation Products in Lithium–Sulfur and Lithium-Metal Sulfide Batteries

Most commercially available lithium ion battery systems and some of their possible successors, such as lithium (metal)-sulfur batteries, rely on liquid organic electrolytes. Since the electrolyte is in contact with both the negative and the positive electrode, its electrochemical stability window is of high interest. Monitoring the electrolyte decomposition occurring at these electrodes is key to understand the influence of chemical and electrochemical reactions on cell performance and to evaluate aging mechanisms. In the context of lithium-sulfur batteries, information about the analysis of soluble species in the electrolytes—besides the well-known lithium polysulfides—is scarcely available. Here, the irreversible decomposition reactions of typically ether-based electrolytes will be addressed. Gas chromatography in combination with mass spectrometric detection is able to deliver information about volatile organic compounds. Furthermore, it is already used to investigate similar samples, such as electrolytes from other battery types, including lithium ion batteries. The method transfer from these reports and from model experiments with non-target analyses are promising tools to generate knowledge about the system and to build up suitable strategies for lithium-sulfur cell analyses. In the presented work, the aim is to identify aging products emerging in electrolytes regained from cells with sulfur-based cathodes. Higher-molecular polymerization products of ether-based electrolytes used in lithium-sulfur batteries are identified. Furthermore, the reactivity of the lithium polysulfides with carbonate-based solvents is investigated in a worst-case scenario and carbonate sulfur cross-compounds identified for target analyses. None of the target molecules are found in carbonate-based electrolytes regained from operative lithium-titanium sulfide cells, thus hinting at a new aging mechanism in these systems