Ab-Initio Calculation of the Metal-Insulator Transition in Sodium rings and chains and in mixed Sodium-Lithium systems

We study how the Mott metal-insulator transition (MIT) is influenced when we deal with electrons with different angular momenta. For lithium we found an essential effect when we include $p$-orbitals in the description of the Hilbert space. We apply quantum-chemical methods to sodium rings and chains in order to investigate the analogue of a MIT, and how it is influenced by periodic and open boundaries. By changing the interatomic distance we analyse the character of the many-body wavefunction and the charge gap. In the second part we mimic a behaviour found in the ionic Hubbard model, where a transition from a band to a Mott insulator occurs. For that purpose we perform calculations for mixed sodium-lithium rings. In addition, we examine the question of bond alternation for the pure sodium system and the mixed sodium-lithium system, in order to determine under which conditions a Peierls distortion occurs.Comment: 8 pages, 7 figures, accepted Eur. J. Phys.

Milk fatty acids estimated by mid-infrared spectroscopy and milk yield can predict methane emissions in dairy cows

Ruminant enteric methane emission contributes to global warming. Although breeding low methane-emitting cows appears to be possible through genetic selection, doing so requires methane emission quantification by using elaborate instrumentation (respiration chambers, SF6 technique, GreenFeed) not feasible on a large scale. It has been suggested that milk fatty acids are promising markers of methane production. We hypothesized that methane emission can be predicted from the milk fatty acid concentrations determined by mid-infrared spectroscopy, and the integration of energy-corrected milk yield would improve the prediction. Therefore, we examined relationships between methane emission of cows measured in respiration chambers and milk fatty acids, predicted by mid-infrared spectroscopy, to derive diet-specific and general prediction equations based on milk fatty acid concentrations alone and with the additional consideration of energy-corrected milk yield. Cows were fed diets differing in forage type and linseed supplementation to generate a large variation in both CH4 emission and milk fatty acids. Depending on the diet, equations derived from regression analysis explained 61 to 96% of variation of methane emission, implying the potential of milk fatty acid data predicted by mid-infrared spectroscopy as novel proxy for direct methane emission measurements. When data from all diets were analyzed collectively, the equation with energy-corrected milk yield (CH4 (L/day) = − 1364 + 9.58 × energy-corrected milk yield + 18.5 × saturated fatty acids + 32.4 × C18:0) showed an improved coefficient of determination of cross-validation R2 CV = 0.72 compared to an equation without energy-corrected milk yield (R2 CV = 0.61). Equations developed for diets supplemented by linseed showed a lower R2 CV as compared to diets without linseed (0.39 to 0.58 vs. 0.50 to 0.91). We demonstrate for the first time that milk fatty acid concentrations predicted by mid-infrared spectroscopy together with energy-corrected milk yield can be used to estimate enteric methane emission in dairy cows. © 2018, The Author(s)

Methane prediction based on individual or groups of milk fatty acids for dairy cows fed rations with or without linseed

Milk fatty acids (MFA) are a proxy for the prediction of CH4 emission from cows, and prediction differs with diet. Our objectives were (1) to compare the effect of diets on the relation between MFA profile and measured CH4 production, (2) to predict CH4 production based on 6 data sets differing in the number and type of MFA, and (3) to test whether additional inclusion of energy-corrected milk (ECM) yield or dry matter intake (DMI) as explanatory variables improves predictions. Twenty dairy cows were used. Four diets were used based on corn silage (CS) or grass silage (GS) without (L0) or with linseed (LS) supplementation. Ten cows were fed CS-L0 and CS-LS and the other 10 cows were fed GS-L0 and GS-LS in random order. In feeding wk 5 of each diet, CH4 production (L/d) was measured in respiration chambers for 48 h and milk was analyzed for MFA concentrations by gas chromatography. Specific CH4 prediction equations were obtained for L0-, LS-, GS-, and CS-based diets and for all 4 diets collectively and validated by an internal cross-validation. Models were developed containing either 43 identified MFA or a reduced set of 7 groups of biochemically related MFA plus C16:0 and C18:0. The CS and LS diets reduced CH4 production compared with GS and L0 diets, respectively. Methane yield (L/kg of DMI) reduction by LS was higher with CS than GS diets. The concentrations of C18:1 trans and n-3 MFA differed among GS and CS diets. The LS diets resulted in a higher proportion of unsaturated MFA at the expense of saturated MFA. When using the data set of 43 individual MFA to predict CH4 production (L/d), the cross-validation coefficient of determination (R2 CV) ranged from 0.47 to 0.92. When using groups of MFA variables, the R2 CV ranged from 0.31 to 0.84. The fit parameters of the latter models were improved by inclusion of ECM or DMI, but not when added to the data set of 43 MFA for all diets pooled. Models based on GS diets always had a lower prediction potential (R2 CV = 0.31 to 0.71) compared with data from CS diets (R2 CV = 0.56 to 0.92). Models based on LS diets produced lower prediction with data sets with reduced MFA variables (R2 CV = 0.62 to 0.68) compared with L0 diets (R2 CV = 0.67 to 0.80). The MFA C18:1 cis-9 and C24:0 and the monounsaturated FA occurred most often in models. In conclusion, models with a reduced number of MFA variables and ECM or DMI are suitable for CH4 prediction, and CH4 prediction equations based on diets containing linseed resulted in lower prediction accuracy. © 2019 American Dairy Science Associatio

The interface between the stellar wind and interstellar medium around R Cassiopeiae revealed by far-infrared imaging

The circumstellar dust shells of intermediate initial-mass (about 1 to 8 solar masses) evolved stars are generated by copious mass loss during the asymptotic giant branch phase. The density structure of their circumstellar shell is the direct evidence of mass loss processes, from which we can investigate the nature of mass loss. We used the AKARI Infrared Astronomy Satellite and the Spitzer Space Telescope to obtain the surface brightness maps of an evolved star R Cas at far-infrared wavelengths, since the temperature of dust decreases as the distance from the star increases and one needs to probe dust at lower temperatures, i.e., at longer wavelengths. The observed shell structure and the star's known proper motion suggest that the structure represents the interface regions between the dusty wind and the interstellar medium. The deconvolved structures are fitted with the analytic bow shock structure to determine the inclination angle of the bow shock cone. Our data show that (1) the bow shock cone of 1 - 5 x 10^-5 solar masses (dust mass) is inclined at 68 degrees with respect to the plane of the sky, and (2) the dust temperature in the bow shock cone is raised to more than 20 K by collisional shock interaction in addition to the ambient interstellar radiation field. By comparison between the apex vector of the bow shock and space motion vector of the star we infer that there is a flow of interstellar medium local to R Cas whose flow velocity is at least 55.6 km/s, consistent with an environment conducive to dust heating by shock interactions.Comment: 7 pages, 2 figures, accepted for publication in Astronomy and Astrophysic

Absolute Flux Calibration of the IRAC Instrument on the Spitzer Space Telescope using Hubble Space Telescope Flux Standards

The absolute flux calibration of the James Webb Space Telescope will be based on a set of stars observed by the Hubble and Spitzer Space Telescopes. In order to cross-calibrate the two facilities, several A, G, and white dwarf (WD) stars are observed with both Spitzer and Hubble and are the prototypes for a set of JWST calibration standards. The flux calibration constants for the four Spitzer IRAC bands 1-4 are derived from these stars and are 2.3, 1.9, 2.0, and 0.5% lower than the official cold-mission IRAC calibration of Reach et al. (2005), i.e. in agreement within their estimated errors of ~2%. The causes of these differences lie primarily in the IRAC data reduction and secondarily in the SEDs of our standard stars. The independent IRAC 8 micron band-4 fluxes of Rieke et al. (2008) are about 1.5 +/- 2% higher than those of Reach et al. and are also in agreement with our 8 micron result.Comment: 16 pages, 6 figure

High-Resolution Two-Field Nuclear Magnetic Resonance Spectroscopy

International audienceNuclear Magnetic Resonance (NMR) is a ubiquitous branch of spectroscopy that can explore matter on the scale of the atom. Significant improvements in sensitivity and resolution have been driven by a steady increase of static magnetic field strengths. However, some properties of nuclei may be more favourable at low magnetic fields. For example, line-broadening due to chemical shift anisotropy increases sharply at higher magnetic fields. Here, we present a two-field NMR spectrometer that permits the application of rf-pulses and acquisition of NMR signals in two magnetic centres. Our prototype operates at 14.1 T and 0.33 T. The main features of this system are demonstrated by novel NMR experiments that correlate zero-quantum coherences at low magnetic field with single quantum coherences at high magnetic field, so that high resolution can be achieved in both dimensions, despite a ca. 10 ppm inhomogeneity of the low field centre. Two-field NMR spectroscopy offers the possibility to circumvent the limits of high magnetic fields, while benefiting from their exceptional sensitivity and resolution. This approach opens new avenues for NMR above 1 GHz

Risk governance in organizations

Dieses Buch dokumentiert 10 Jahre Risk-Governance-Forschung an der Universität Siegen. In 50 Beiträgen reflektieren Forscher und Praktiker Risk Governance vor dem Hintergrund ihrer eigenen Forschungen und/oder Erfahrungen und geben jeweils einen Entwicklungsimpuls für die Zukunft der Risk Governance. Das Buch zeigt die große Bandbreite und Tiefe des Forschungsgebietes auf und diskutiert Grundannahmen, Implementierungsfragen, die Rolle der Risk Governance als Transformationsmotor, ihre Wirkung in den verschiedenen betrieblichen Funktionen, Entwicklungsperspektiven und den Beitrag der Risk Governance zu einer nachhaltigen Ausrichtung von Unternehmen.This book documents 10 years of risk governance research at the University of Siegen. In 50 contributions, researchers and practitioners reflect on risk governance against the background of their own research and/or experience and provide a development impetus for the future of risk governance. The book shows the wide range and depth of the research field and discusses basic assumptions, implementation issues, the role of risk governance as transformation engine, its impact in the various operational functions, development perspectives, and the contribution of risk governance to a sustainable orientation of companies

Methylsulfonylmethane Suppresses Breast Cancer Growth by Down-Regulating STAT3 and STAT5b Pathways

Breast cancer is the most aggressive form of all cancers, with high incidence and mortality rates. The purpose of the present study was to investigate the molecular mechanism by which methylsulfonylmethane (MSM) inhibits breast cancer growth in mice xenografts. MSM is an organic sulfur-containing natural compound without any toxicity. In this study, we demonstrated that MSM substantially decreased the viability of human breast cancer cells in a dose-dependent manner. MSM also suppressed the phosphorylation of STAT3, STAT5b, expression of IGF-1R, HIF-1α, VEGF, BrK, and p-IGF-1R and inhibited triple-negative receptor expression in receptor-positive cell lines. Moreover, MSM decreased the DNA-binding activities of STAT5b and STAT3, to the target gene promoters in MDA-MB 231 or co-transfected COS-7 cells. We confirmed that MSM significantly decreased the relative luciferase activities indicating crosstalk between STAT5b/IGF-1R, STAT5b/HSP90α, and STAT3/VEGF. To confirm these findings in vivo, xenografts were established in Balb/c athymic nude mice with MDA-MB 231 cells and MSM was administered for 30 days. Concurring to our in vitro analysis, these xenografts showed decreased expression of STAT3, STAT5b, IGF-1R and VEGF. Through in vitro and in vivo analysis, we confirmed that MSM can effectively regulate multiple targets including STAT3/VEGF and STAT5b/IGF-1R. These are the major molecules involved in tumor development, progression, and metastasis. Thus, we strongly recommend the use of MSM as a trial drug for treating all types of breast cancers including triple-negative cancers

Infrared spectroscopy of asymptotic giant branch stars in the Galactic bulge

We have selected a homogeneous sample of asymptotic giant branch (AGB) stars in the Galactic bulge population from the ISOGAL survey. Our target stars cover a wide range of mass-loss rates (∼10−8-10−4 M⊙ yr−1) and differ primarily by their age on the AGB. This homogeneous sample is thus ideally suited to study the dust formation process as a function of age on the AGB. We observed our sample with Spitzer-Infrared Spectrograph, and studied the overall properties of the infrared spectra of these targets. The analysis is complicated by the presence of strong and variable background emission, and the extracted infrared AGB star spectra are affected by interstellar extinction. Several stars in our sample have no detectable dust emission, and we used these ‘naked stars’ to characterize the stellar and molecular contributions to the infrared spectra of our target stars. The resulting dust spectra of our targets do indeed show significant variety in their spectral appearance, pointing to differing dust compositions for the targets. We classify the spectra based on the shape of their 10-μm emission following the scheme by Sloan & Price. We find that the early silicate emission classes associated with oxide dust are generally under-represented in our sample due to extinction effects. We also find a weak 13-μm dust feature in two of our otherwise naked star spectra, suggesting that the carrier of this feature could potentially be the first condensate in the sequence of dust condensation