Molecular dynamics simulation of the order-disorder phase transition in solid NaNO2_2

We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon-Kim electron gas theory. This approach is carefully examined by using different population analysis methods and comparing the intermolecular interactions resulting from this approach with those from the \emph{ab initio} Hartree-Fock calculations. Our numerics shows that the ferroelectric-paraelectric phase transition in solid NaNO$_2$ is triggered by rotation of the nitrite ions around the crystallographical c axis, in agreement with recent X-ray experiments [Gohda \textit{et al.}, Phys. Rev. B \textbf{63}, 14101 (2000)]. The crystal-field effects on the nitrite ion are also addressed. Remarkable internal charge-transfer effect is found.Comment: RevTeX 4.0, 11 figure

Modified Chaplygin Gas and Solvable F-essence Cosmologies

The Modified Chaplygin Gas (MCG) model belongs to the class of a unified models of dark energy and dark matter. In this paper, we have modeled MCG in the framework of f-essence cosmology. By constructing an equation connecting the MCG and the f-essence, we solve it to obtain explicitly the pressure and energy density of MCG. As special cases, we obtain both positive and negative pressure solutions for suitable choices of free parameters. We also calculate the state parameter which describes the phantom crossing.Comment: 12 pages, (Invited Review), accepted for publication in "Astrophysics and Space Science" DOI: 10.1007/s10509-011-0870-

miR-23~27~24 clusters control effector T cell differentiation and function

Coordinated repression of gene expression by evolutionarily conserved microRNA (miRNA) clusters and paralogs ensures that miRNAs efficiently exert their biological impact. Combining both loss- and gain-of-function genetic approaches, we show that the miR-23~27~24 clusters regulate multiple aspects of T cell biology, particularly helper T (Th) 2 immunity. Low expression of this miRNA family confers proper effector T cell function at both physiological and pathological settings. Further studies in T cells with exaggerated regulation by individual members of the miR-23~27~24 clusters revealed that miR-24 and miR-27 collaboratively limit Th2 responses through targeting IL-4 and GATA3 in both direct and indirect manners. Intriguingly, although overexpression of the entire miR-23 cluster also negatively impacts other Th lineages, enforced expression of miR-24, in contrast to miR-23 and miR-27, actually promotes the differentiation of Th1, Th17, and induced regulatory T cells, implying that under certain conditions, miRNA families can fine tune the biological effects of their regulation by having individual members antagonize rather than cooperate with each other. Together, our results identify a miRNA family with important immunological roles and suggest that tight regulation of miR-23~27~24 clusters in T cells is required to maintain optimal effector function and to prevent aberrant immune responses

Carbonaceous nanomaterial reinforced Ti-6Al-4V matrix composites: Properties, interfacial structures and strengthening mechanisms

For conventional titanium matrix composites (TiMCs), there is always a trade-off issue between enhanced strength and ductility of these materials. In this study, we explore a new design methodology by reinforcing titanium alloy matrix with carbonaceous nanomaterials and investigate the mechanisms for achieving a good balance of their strength and ductility. The TiMCs were synthesized through a low-cost powder metallurgy route using pre-mixed Ti-6Al-4V (TC4) powders and various carbon based nanofillers, including graphite powders (GPs), graphene oxide nanosheets (GONs) and graphene nanoplates (GNPs), and were further rolled at a temperature of 1173 K with a deformation of 66.7%. Among these three types of carbon reinforcing sources, the GNPs are more easily reacted with TC4 matrix and form more contents of TiC phases after sintering owing to their larger amounts of defects than those of the GPs and GONs. TiC products are identified to play a bridging role for not only connecting the TC4 matrix but also forming coherent interfaces with the TC4 matrix, thus facilitating a strong interfacial bonding of the composites. The as-rolled GNPs/TC4 composites exhibit a 0.2% yield strength of 1146.36 MPa (with an elongation of ∼8.1%), which is 24.6%, 9.22% and 5.62% higher than those of pure TC4, GPs/TC4 and GONs/TC4 composites. The GNPs/TC4 nanocomposites show a better balance of strength and ductility than those of the other two types of nanocomposites. The synergetic strengthening mechanisms are identified to be Orowan strengthening effect, effective load transfer capability of GNPs, and in-situ formation of interfacial TiC structures, which provide optimum interfacial microstructures to achieve good mechanical properties of the TiMCs

Interface engineering of graphene/copper matrix composites decorated with tungsten carbide for enhanced physico-mechanical properties

For metal matrix composites (MMCs), introduction of low-dimensional nano-carbon materials (NCMs) into three dimensional metallic matrix is commonly applied to enhance mechanical and physical properties of metals and thus significantly extend their wide range applications. However, the interfaces between the NCMs and metal matrix are always a major issue for achieving the best enhancement effects. In this paper, we investigated interfacial structures of graphene nanoplates (GNPs) reinforced Cu matrix composites fabricated using a simple and industrially scalable strategy, through integration of interface engineering design methodology and a spark plasma sintering (SPS) process. We then systematically evaluated their physico-mechanical properties, interfacial characteristics and strengthening mechanisms. The in-situ formed WxCy nano-layers and carbide nanoparticles on the surfaces of GNPs and near the interfaces of Cu grains promote strong interfacial bonding and improves the cohesive strength of Cu based nanocomposites. The GNPs-W/Cu composites show a good balance between strength and electrical conductivity. Their 0.2% yield strength and ultimate tensile strength have been improved up to 239.13% (112.73%) and 197.76% (72.51%), respectively, when compared with those of pure copper (or GNPs/Cu composites). Electrical conductivity of GNPs-W/Cu composites shows no apparent changes after the addition of the GNPs. The dislocation strengthening, refinement strengthening and load transfer strengthening were achieved simultaneously through the engineered interfaces in GNPs-W/Cu matrix composites. This work has provided a new strategy to fabricate high-performance NCMs enhanced MMCs by using the interface engineering methodology

Coherent States for Quantum Compact Groups

Coherent states are introduced and their properties are discussed for all simple quantum compact groups. The multiplicative form of the canonical element for the quantum double is used to introduce the holomorphic coordinates on a general quantum dressing orbit and interpret the coherent state as a holomorphic function on this orbit with values in the carrier Hilbert space of an irreducible representation of the corresponding quantized enveloping algebra. Using Gauss decomposition, the commutation relations for the holomorphic coordinates on the dressing orbit are derived explicitly and given in a compact R--matrix formulation (generalizing this way the $q$--deformed Grassmann and flag manifolds). The antiholomorphic realization of the irreducible representations of a compact quantum group (the analogue of the Borel--Weil construction) are described using the concept of coherent state. The relation between representation theory and non--commutative differential geometry is suggested.}Comment: 25 page

The open-charm radiative and pionic decays of molecular charmonium Y(4274)

In this work, we investigate the decay widths and the line shapes of the open-charm radiative and pionic decays of Y(4274) with the $D_s\bar{D}_{s0}(2317)$ molecular charmonium assignment. Our calculation indicates that the decay widths of $Y(4274)\to D^{+}_{s}D^{*-}_{s}\gamma$ and $Y(4274)\to D^+_{s}D^-_{s}\pi^0$ can reach up to 0.05 keV and 0.75 keV, respectively. In addition, the result of the line shape of the photon spectrum of $Y(4274)\to D_s^+ {D}_s^{*-} \gamma$ shows that there exists a very sharp peak near the large end point of photon energy. The line shape of the pion spectrum of $Y(4274)\to D_s^+ {D}_s^{*-} \pi^0$ is similar to that of the pion spectrum of $Y(4274)\to D_s^+ {D}_s^{*-} \gamma$, where we also find a very sharp peak near the large end point of pion energy. According to our calculation, we suggest further experiments to carry out the search for the open-charm radiative and pionic decays of Y(4274).Comment: 7 pages, 6 figures, 1 table. Published versio

Basis Functions for Linear-Scaling First-Principles Calculations

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is represented in terms of an array of `blip functions'' on the points of a grid. We analyze the relation between blip-function basis sets and the plane-wave basis used in standard pseudopotential methods, derive criteria for the approximate equivalence of the two, and describe practical tests of these criteria. Techniques are presented for using blip-function basis sets in linear-scaling calculations, and numerical tests of these techniques are reported for Si crystal using both local and non-local pseudopotentials. We find rapid convergence of the total energy to the values given by standard plane-wave calculations as the radius of the linear-scaling localized orbitals is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty, submitted to Phys. Rev.

Transcriptional activity, chromosomal distribution and expression effects of transposable elements in Coffea genomes

Plant genomes are massively invaded by transposable elements (TEs), many of which are located near host genes and can thus impact gene expression. In flowering plants, TE expression can be activated (de-repressed) under certain stressful conditions, both biotic and abiotic, as well as by genome stress caused by hybridization. In this study, we examined the effects of these stress agents on TE expression in two diploid species of coffee, Coffea canephora and C. eugenioides, and their allotetraploid hybrid C. arabica. We also explored the relationship of TE repression mechanisms to host gene regulation via the effects of exonized TE sequences. Similar to what has been seen for other plants, overall TE expression levels are low in Coffea plant cultivars, consistent with the existence of effective TE repression mechanisms. TE expression patterns are highly dynamic across the species and conditions assayed here are unrelated to their classification at the level of TE class or family. In contrast to previous results, cell culture conditions per se do not lead to the de-repression of TE expression in C. arabica. Results obtained here indicate that differing plant drought stress levels relate strongly to TE repression mechanisms. TEs tend to be expressed at significantly higher levels in non-irrigated samples for the drought tolerant cultivars but in drought sensitive cultivars the opposite pattern was shown with irrigated samples showing significantly higher TE expression. Thus, TE genome repression mechanisms may be finely tuned to the ideal growth and/or regulatory conditions of the specific plant cultivars in which they are active. Analysis of TE expression levels in cell culture conditions underscored the importance of nonsense-mediated mRNA decay (NMD) pathways in the repression of Coffea TEs. These same NMD mechanisms can also regulate plant host gene expression via the repression of genes that bear exonized TE sequences. (Résumé d'auteur

Theoretical study of the two-proton halo candidate 17^{17}Ne including contributions from resonant continuum and pairing correlations

With the relativistic Coulomb wave function boundary condition, the energies, widths and wave functions of the single proton resonant orbitals for $^{17}$Ne are studied by the analytical continuation of the coupling constant (ACCC) approach within the framework of the relativistic mean field (RMF) theory. Pairing correlations and contributions from the single-particle resonant orbitals in the continuum are taken into consideration by the resonant Bardeen-Cooper-Schrieffer (BCS) approach, in which constant pairing strength is used. It can be seen that the fully self-consistent calculations with NL3 and NLSH effective interactions mostly agree with the latest experimental measurements, such as binding energies, matter radii, charge radii and densities. The energy of $\pi$2s$_{1/2}$ orbital is slightly higher than that of $\pi1d_{5/2}$ orbital, and the occupation probability of the $(\pi$2s$_{1/2})^2$ orbital is about 20%, which are in accordance with the shell model calculation and three-body model estimation