Immersed nano-sized Al dispersoids in an Al matrix; effects on the structural and mechanical properties by Molecular Dynamics simulations

We used molecular dynamics simulations based on a potential model in analogy to the Tight Binding scheme in the Second Moment Approximation to simulate the effects of aluminum icosahedral grains (dispersoids) on the structure and the mechanical properties of an aluminum matrix. First we validated our model by calculating several thermodynamic properties referring to the bulk Al case and we found good agreement with available experimental and theoretical data. Afterwards, we simulated Al systems containing Al clusters of various sizes. We found that the structure of the Al matrix is affected by the presence of the dispersoids resulting in well ordered domains of different symmetries that were identified using suitable Voronoi analysis. In addition, we found that the increase of the grain size has negative effect on the mechanical properties of the nanocomposite as manifested by the lowering of the calculated bulk moduli. The obtained results are in line with available experimental data.Comment: 15 pages, 8 figures. Submitted to J. Phys: Condens. Matte

Ising models with long-range dipolar and short-range ferromagnetic interactions

We study the ground state of a $d$--dimensional Ising model with both long range (dipole--like) and nearest neighbor ferromagnetic (FM) interactions. The long range interaction is equal to $r^{-p}$, $p>d$, while the FM interaction has strength $J$. If $p>d+1$ and $J$ is large enough the ground state is FM, while if $d<p\le d+1$ the FM state is not the ground state for any choice of $J$. In $d=1$ we show that for any $p>1$ the ground state has a series of transitions from an antiferromagnetic state of period 2 to $2h$--periodic states of blocks of sizes $h$ with alternating sign, the size $h$ growing when the FM interaction strength $J$ is increased (a generalization of this result to the case $0<p\le 1$ is also discussed). In $d\ge 2$ we prove, for $d<p\le d+1$, that the dominant asymptotic behavior of the ground state energy agrees for large $J$ with that obtained from a periodic striped state conjectured to be the true ground state. The geometry of contours in the ground state is discussed.Comment: 16 pages; references added, minor changes in the introduction and one remark added after theorem 3. Final version, to appear in Phys. Rev.

Energy Landscape and Global Optimization for a Frustrated Model Protein

The three-color (BLN) 69-residue model protein was designed to exhibit frustrated folding. We investigate the energy landscape of this protein using disconnectivity graphs and compare it to a Go model, which is designed to reduce the frustration by removing all non-native attractive interactions. Finding the global minimum on a frustrated energy landscape is a good test of global optimization techniques, and we present calculations evaluating the performance of basin-hopping and genetic algorithms for this system.Comparisons are made with the widely studied 46-residue BLN protein.We show that the energy landscape of the 69-residue BLN protein contains several deep funnels, each of which corresponds to a different β-barrel structure

Salmonella-Induced Mucosal Lectin RegIIIβ Kills Competing Gut Microbiota

Intestinal inflammation induces alterations of the gut microbiota and promotes overgrowth of the enteric pathogen Salmonella enterica by largely unknown mechanisms. Here, we identified a host factor involved in this process. Specifically, the C-type lectin RegIIIβ is strongly upregulated during mucosal infection and released into the gut lumen. In vitro, RegIIIβ kills diverse commensal gut bacteria but not Salmonella enterica subspecies I serovar Typhimurium (S. Typhimurium). Protection of the pathogen was attributable to its specific cell envelope structure. Co-infection experiments with an avirulent S. Typhimurium mutant and a RegIIIβ-sensitive commensal E. coli strain demonstrated that feeding of RegIIIβ was sufficient for suppressing commensals in the absence of all other changes inflicted by mucosal disease. These data suggest that RegIIIβ production by the host can promote S. Typhimurium infection by eliminating inhibitory gut microbiota

Activated carbons from waste biomass and low rank coals as catalyst supports for hydrogen production by methanol decomposition

Activated carbons with different textural and chemical surface characteristics were synthesized from waste biomass and low rank coals, and furthermore used as a host matrix for cobalt species, varying the preparation and modification methods. The obtained activated carbons and modified samples were characterized by complex of various physicochemical methods, such as: low temperature physisorption of nitrogen, XRD, EPR, XPS, UV–Vis and TPR with hydrogen. Boehm method was applied for qualitative and quantitative determination of oxygen-containing groups on the carbon surface before and after cobalt deposition. The catalytic properties of cobalt modifications were tested in methanol decomposition. The dominant effect of activated carbon texture over the surface chemistry on the state and catalytic behavior of cobalt species was discussed.Financial support from Bulgarian Academy of Sciences and Bulgarian Ministry of Education (Projects DFNI-Е01/7/2012 and DFNI-E02/2/2014) is gratefully acknowledged.Peer reviewe