A high-throughput ab initio review of platinum-group alloy systems

We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems where no compounds have been reported in the literature experimentally, and a few dozen of as yet unreported compounds in additional systems. Our calculations also identify stable structures at compound compositions that have been previously reported without detailed structural data and indicate that some experimentally reported compounds may actually be unstable at low temperatures. With these results we construct enhanced structure maps for the binary alloys of platinum group metals. These are much more complete, systematic and predictive than those based on empirical results alone.Comment: 24 pages, 12 figure

Structure maps for hcp metals from first principles calculations

The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high throughput methods opens the possibility to enhance these empirical structure maps by {\it ab initio} calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase-separating. In these enhanced maps, the clusters of non-compound forming systems are much smaller than indicated by the empirical results alone.Comment: 7 pages, 4 figures, 1 tabl

Competition in a system of Brownian particles: Encouraging achievers

We introduce and study analytically and numerically a simple model of inter-agent competition, where underachievement is strongly discouraged. We consider $N\gg 1$ particles performing independent Brownian motions on the line. Two particles are selected at random and at random times, and the particle closest to the origin is reset to it. We show that, in the limit of $N\to \infty$, the dynamics of the coarse-grained particle density field can be described by a nonlocal hydrodynamic theory which was encountered in a study of the spatial extent of epidemics in a critical regime. The hydrodynamic theory predicts relaxation of the system toward a stationary density profile of the "swarm" of particles, which exhibits a power-law decay at large distances. An interesting feature of this relaxation is a non-stationary "halo" around the stationary solution, which continues to expand in a self-similar manner. The expansion is ultimately arrested by finite-$N$ effects at a distance of order $\sqrt{N}$ from the origin, which gives an estimate of the average radius of the swarm. The hydrodynamic theory does not capture the behavior of the particle farthest from the origin -- the current leader. We suggest a simple scenario for typical fluctuations of the leader's distance from the origin and show that the mean distance continues to grow indefinitely as $\sqrt{t}$. Finally, we extend the inter-agent competition from $n=2$ to an arbitrary number $n$ of competing Brownian particles ($n\ll N$). Our analytical predictions are supported by Monte-Carlo simulations.Comment: 9 pages, 10 figure

Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona

Using both time-dependent density functional theory (TDDFT) and the “single-shot” GW plus Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, optimally tuned, screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and GW-BSE results and experiment, with a mean absolute error smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods

Nucleoplasmic lamin C rapidly accumulates at sites of nuclear envelope rupture with BAF and cGAS

In mammalian cell nuclei, the nuclear lamina (NL) underlies the nuclear envelope (NE) to maintain nuclear structure. The nuclear lamins, the major structural components of the NL, are involved in the protection against NE rupture induced by mechanical stress. However, the specific role of the lamins in repair of NE ruptures has not been fully determined. Our analyses using immunofluorescence and live-cell imaging revealed that the nucleoplasmic pool of lamin C rapidly accumulated at sites of NE rupture induced by laser microirradiation in mouse embryonic fibroblasts. The accumulation of lamin C at the rupture sites required both the immunoglobulin-like fold domain that binds to barrier-to-autointegration factor (BAF) and a nuclear localization signal. The accumulation of nuclear BAF and cytoplasmic cyclic GMP-AMP synthase (cGAS) at the rupture sites was in part dependent on lamin A/C. These results suggest that nucleoplasmic lamin C, BAF, and cGAS concertedly accumulate at sites of NE rupture for rapid repair

The X-Ray Properties of the Optically Brightest Mini-BAL Quasars from the Sloan Digital Sky Survey

We have compiled a sample of 14 of the optically brightest radio-quiet quasars ($m_{i}$~$\le$~17.5 and $z$~$\ge$~1.9) in the Sloan Digital Sky Survey Data Release 5 quasar catalog that have C IV mini-BALs present in their spectra. X-ray data for 12 of the objects were obtained via a Chandra snapshot survey using ACIS-S, while data for the other two quasars were obtained from archival XMM-Newton observations. Joint X-ray spectral analysis shows the mini-BAL quasars have a similar average power-law photon index ($\Gamma\approx1.9$) and level of intrinsic absorption ($N_H \lesssim 8\times 10^{21} \ {\rm cm}^{-2}$) as non-BMB (neither BAL nor mini-BAL) quasars. Mini-BAL quasars are more similar to non-BMB quasars than to BAL quasars in their distribution of relative X-ray brightness (assessed with $\Delta\alpha_{\rm ox}$). Relative colors indicate mild dust reddening in the optical spectra of mini-BAL quasars. Significant correlations between $\Delta\alpha_{\rm ox}$ and UV absorption properties are confirmed for a sample of 56 sources combining mini-BAL and BAL quasars with high signal-to-noise ratio rest-frame UV spectra, which generally supports models in which X-ray absorption is important in enabling driving of the UV absorption-line wind. We also propose alternative parametrizations of the UV absorption properties of mini-BAL and BAL quasars, which may better describe the broad absorption troughs in some respects.Comment: ApJ accepted; 21 pages, 11 figures, and 9 table

Salmonella Phage ST64B Encodes a Member of the SseK/NleB Effector Family

Salmonella enterica is a species of bacteria that is a major cause of enteritis across the globe, while certain serovars cause typhoid, a more serious disease associated with a significant mortality rate. Type III secreted effectors are major contributors to the pathogenesis of Salmonella infections. Genes encoding effectors are acquired via horizontal gene transfer, and a subset are encoded within active phage lysogens. Because the acquisition of effectors is in flux, the complement of effectors possessed by various Salmonella strains frequently differs. By comparing the genome sequences of S. enterica serovar Typhimurium strain SL1344 with LT2, we identified a gene with significant similarity to SseK/NleB type III secreted effector proteins within a phage ST64B lysogen that is absent from LT2. We have named this gene sseK3. SseK3 was co-regulated with the SPI-2 type III secretion system in vitro and inside host cells, and was also injected into infected host cells. While no role for SseK3 in virulence could be identified, a role for the other family members in murine typhoid was found. SseK3 and other phage-encoded effectors were found to have a significant but sparse distribution in the available Salmonella genome sequences, indicating the potential for more uncharacterised effectors to be present in less studied serovars. These phage-encoded effectors may be principle subjects of contemporary selective processes shaping Salmonella-host interactions

Health and disease markers correlate with gut microbiome composition across thousands of people.

Variation in the human gut microbiome can reflect host lifestyle and behaviors and influence disease biomarker levels in the blood. Understanding the relationships between gut microbes and host phenotypes are critical for understanding wellness and disease. Here, we examine associations between the gut microbiota and ~150 host phenotypic features across ~3,400 individuals. We identify major axes of taxonomic variance in the gut and a putative diversity maximum along the Firmicutes-to-Bacteroidetes axis. Our analyses reveal both known and unknown associations between microbiome composition and host clinical markers and lifestyle factors, including host-microbe associations that are composition-specific. These results suggest potential opportunities for targeted interventions that alter the composition of the microbiome to improve host health. By uncovering the interrelationships between host diet and lifestyle factors, clinical blood markers, and the human gut microbiome at the population-scale, our results serve as a roadmap for future studies on host-microbe interactions and interventions