Lauglass5071

We construct a family of beryllium (Be) multiphase equation of state (EOS) models that consists of a baseline ("optimal") EOS and variations on the baseline to account for physics-based uncertainties. The Be baseline EOS is constructed to reproduce a set of self-consistent data and theory including known phase boundaries, the principal Hugoniot, isobars, and isotherms from diamond-anvil cell experiments. Three phases are considered, including the known hexagonal closed-packed (hcp) phase, the liquid, and the theoretically predicted high-pressure body-centered cubic (bcc) phase. Selleck WAY-316606 Since both the high-temperature liquid and high-pressure bcc phases lack any experimental data, we carry out ab initio density functional theory (DFT) calculations to obtain new information about the EOS properties for these two regions. At extremely high temperature conditions (>87 eV), DFT-based quantum molecular dynamics simulations are performed for multiple liquid densities using the state-of-the-art Spectral Quadrature methodology in order to validate our selected models for the ion- and electron-thermal free energies of the liquid. We have also performed DFT simulations of hcp and bcc with different exchange-correlation functionals to examine their impact on bcc compressibility, which bound the hcp-bcc transition pressure to within 4 ± 0.5 Mbar. Our baseline EOS predicts the first density maximum along the Hugoniot to be 4.4-fold in compression, while the hcp-bcc-liquid triple-point pressure is predicted to be at 2.25 Mbar. In addition to the baseline EOS, we have generated eight variations to accommodate multiple sources of potential uncertainties such as (1) the choice of free-energy models, (2) differences in theoretical treatments, (3) experimental uncertainties, and (4) lack of information. These variations are designed to provide a reasonable representation of nonstatistical uncertainties for the Be EOS and may be used to assess its sensitivity to different inertial-confinement fusion capsule designs.A structurally defined konjac glucomannan oligosaccharide (KGMOS) with a relatively high molecular weight and narrow molecular weight distribution (molecular weight ranging from 3000 to 4000 Da, degree of polymerization (dp) 8-11) was prepared from native konjac glucomannan (KGM), and the beneficial effects and molecular mechanisms of KGMOS on colonic functions were investigated in C57BL/6 mice. The results are the first to reveal that KGMOS regulated intestinal microflora composition to facilitate the production of colonic butyrate. Elevated butyrate production further increased the acetylation of histone proteins H3 and H4 and thus enhanced the transcription of the major colonic mucin gene Muc2 and the secretion of mucin elements, which represents a new molecular mechanism of KGM oligosaccharide consumption. The findings indicate that KGM oligosaccharides with specific molecular sizes have highly desirable functional properties and potentially could improve gut health by promoting the barrier function of the colonic mucosa.The recent observation of stable quantized conductance in anatase TiO2 resistive random access memory (ReRAM) devices opens up a new pathway toward the realization of brain-inspired neuromorphic computing devices. Herein, for the first time, ab initio calculations are implemented to understand the resistive switching phenomena in anatase TiO2. Oxygen vacancy configurations with different charge states are studied to gain insight into the ON and OFF states of ReRAM devices. Among the trivacancy configurations, the Vo+ state is observed to induce highly dispersed defect states within the bandgap forming a charge density channel where the carriers behave as free electrons leading to the formation of a conducting filament (CF). On the contrary, the breakdown of the CF is noticed by the removal of an oxygen vacancy from the trivacancy configuration. In this OFF state, the defect state carriers are found to be highly localized. In addition, we have also investigated the effect of charge injection on the crystal field symmetry of the CF. The reduction of symmetry due to the trivacancy configuration lowers the eg manifold energy, whereas the divacancy configuration lowers the t2g manifold energy.Presented is an economical means of removing fluorine from various highly fluorinated arenes using NaBH4. The procedure was adapted for different classes of perfluoroarenes. A novel isomer of an emerging class of organic dyes based on the carbazole phthalonitrile motif was succinctly synthesized in two steps from tetrafluorophthalonitrile, demonstrating the utility of the hydrodefluorination procedure. Initial exploration of the dye shows it to be photoactive and capable of facilitating contrathermodynamic styrenoid E/Z isomerization.Chiral C2-symmetric 3,3'-bis((R,R)-2-naphthylethylaminomethyl)-(R)-binaphthol (AMB4) functions as an efficient organocatalyst for the asymmetric epoxidation of various alkylidenemalononitriles. The spiro-epoxyoxindole products obtained from isatilidenemalononitriles were easily transformed to the corresponding chiral dihydroquinoxalinyl spirooxindoles.Bilberries (Vaccinium myrtillus) are used to treat non-specific diarrhea and for symptoms related to varicose veins. Because they are quite expensive fruits, quality problems and compositional fraud might occur for dietary supplements. This study investigated fresh/dried bilberries and dietary supplements by high-performance liquid chromatography (HPLC) fingerprinting against a quantified bilberry reference extract for identity testing and to test total anthocyanin content by HPLC and for quantification of hydrolyzable and condensed tannins. Protocols were detecting improper drying/storage and adulteration with other Vaccinium species or elderberries. The majority (91%) of dried bilberries from different sources proved to be of good overall quality. Investigation of dietary supplements revealed major problems, with 45% of unacceptable quality (e.g., bilberry-free products, nearly anthocyanin/tannin-free products, and samples being falsified with anthocyanins from other sources). Three representative samples of bilberry juices were shown to have good quality in all tested parameters.