Experimental and theoretical studies on bis(glycine) lithium nitrate (BGLiN): A physico-chemical approach

Good quality and bulk size single crystal (size: 20×13×8 mm³) of bis(glycine) lithium nitrate (BGLiN) was grown by a slow evaporation solution technique from the aqueous solutions at constant temperature i.e. 27 °C using synthesized materials. Crystal system and lattice parameters were determined by single crystals as well as powder X-ray diffraction analysis. The lattice parameters of the titled compound are a=10.0223 Å, b=5.0343 Å, c=17.0510 Å, and V=860.312 Å³ and it crystallized in an orthorhombic system with space group Pca2₁ obtained by single crystal XRD. Elemental composition was confirmed by energy dispersive X-ray spectroscopic analysis. Optical absorption spectrum was recorded and various optical parameters such as optical transmission (~60%), and optical band gap (4.998 eV) were calculated. Photoluminescence study shows that the grown crystal is free from major defects. Crystalline perfection of the grown crystal was assessed and found good. Ground state optimized geometry has been obtained by using DFT with 6-31G(d,p) basis set. HOMO and LUMO energy gap was found to be 6.01 eV and dipole moment was 1.65 D.     

Size dependence of the magnetic moments of exposed nanoscale iron particles

The magnetic moments in exposed, mass-selected, nanoscale Fe clusters in the size range 1.89–2.20 nm (300–475 atoms), deposited onto graphic in situ have been measured by X-ray magnetic circular dichroism. The smallest clusters possess moments that are enhanced by around 4% for m_spin and 80% for m_orb and decrease towards the bulk value with increasing size. The larger clusters show an in-plane anisotropy that is consistent with the anisotropy in the orbital moment. The smallest clusters are, within experimental error, magnetically isotropic. The anisotropy constant in the 475-atom clusters is significantly higher than the bulk value.     

Magnetic phase transitions in the Nd(Mn0.9Me0.1)O3 (Me=Al, Fe, Cr, Zn) perovskites

It is shown that perovskite NdMnO₃ is a weak ferromagnet with an anomalous magnetization behavior due to Nd sublattice contribution. Ferromagnetic component drastically increases whereas T_N slightly decreases when a part of manganese ions is replaced with Cr, Al, Fe, Zn. It is suggested that the Mn³⁺–O–Mn³⁺ superexchange interaction changes a sign in the microdomains enriched with Me=Cr, Al, Fe, Zn ions due to removing static Jahn–Teller distortions. All these substituted perovskites show a sharp drop of the magnetization as temperature decreases. A large temperature hysteresis indicates first-order phase transition. Below this transition neodymium magnetic moments orient opposite to a moment of manganese magnetic sublattice. It is supposed that this phase transition results from a change of the ground state of Nd ions.     

A high order Discontinuous Galerkin – Fourier incompressible 3D Navier–Stokes solver with rotating sliding meshes

We present the development of a sliding mesh capability for an unsteady high order (order ? 3) h/p Discontinuous Galerkin solver for the three-dimensional incompressible Navier–Stokes equations. A high order sliding mesh method is developed and implemented for flow simulation with relative rotational motion of an inner mesh with respect to an outer static mesh, through the use of curved boundary elements and mixed triangular–quadrilateral meshes.A second order stiffly stable method is used to discretise in time the Arbitrary Lagrangian–Eulerian form of the incompressible Navier–Stokes equations. Spatial discretisation is provided by the Symmetric Interior Penalty Galerkin formulation with modal basis functions in the x–y plane, allowing hanging nodes and sliding meshes without the requirement to use mortar type techniques. Spatial discretisation in the z-direction is provided by a purely spectral method that uses Fourier series and allows computation of spanwise periodic three-dimensional flows. The developed solver is shown to provide high order solutions, second order in time convergence rates and spectral convergence when solving the incompressible Navier–Stokes equations on meshes where fixed and rotating elements coexist.In addition, an exact implementation of the no-slip boundary condition is included for curved edges; circular arcs and NACA 4-digit airfoils, where analytic expressions for the geometry are used to compute the required metrics.The solver capabilities are tested for a number of two dimensional problems governed by the incompressible Navier–Stokes equations on static and rotating meshes: the Taylor vortex problem, a static and rotating symmetric NACA0015 airfoil and flows through three bladed cross-flow turbines. In addition, three dimensional flow solutions are demonstrated for a three bladed cross-flow turbine and a circular cylinder shadowed by a pitching NACA0012 airfoil.     

Neutron diffraction study of the CeFeSi-type RTiGe compounds (R=Pr,Nd, Tb–Er)

Neutron diffraction experiments were carried out on polycrystalline RTiGe (R=Pr, Nd, Tb–Er) samples. These compounds crystallise with the tetragonal CeFeSi-type structure (space group P4/nmm). This structure is closely related to the ThCr₂Si₂-type and can be described as “BaAl₄ blocks” connected via R–R contacts (“W blocks”). All the compounds are antiferromagnetic. PrTiGe and NdTiGe are characterised by an easy-plane sine-modulated structure characterised by a wave vector k=0,0,q_z=0.242 and 0.334 below 62 and 128 K, respectively. Below 80 K, NdTiGe exhibits a commensurate arrangement, which consists on ferromagnetic (0 0 1) Nd layers coupled antiferromagnetically along the c direction with the sequence ++−−. This commensurate magnetic ordering also occurs in TbTiGe, DyTiGe, HoTiGe and ErTiGe below 312, 185, 124 and 36 K, respectively. In the first three compounds (R=Tb−Ho), the magnetic moment is aligned along the c-axis whereas it is localised in the basal plane in ErTiGe. In all the RTiGe compounds, the magnitude of the ordered moments at 2 K amounts nearly to the free ion magnetic moment (gJ) values for the respective R³⁺ ions.     

Color image encryption using spatial bit-level permutation and high-dimension chaotic system

This paper proposes a bit-level permutation and high-dimension chaotic map to encrypt color image. Firstly, convert the plain color image of size (M × N) into a grayscale image of size (M × 3N), then transform it into a binary matrix, and permute the matrix at bit-level by the scrambling mapping generated by piecewise linear chaotic map (PWLCM). Secondly, use Chen system to confuse and diffuse the red, green and blue components simultaneously. Experiment results and security analysis not only show that the scheme can achieve good encryption result, but also that the key space is large enough to resist against common attack.     

Antiferromagnetism of ThCr2Si2

Neutron diffraction measurements indicate that the magnetic moments of chromium atoms in the ThCr₂Si₂ compound show long-range order. The Cr magnetic moment equal to 1.20(25)μ_B at 1.5 K lie in the basal plane and form magnetic structure AFl-type.     

A fast mesh deformation method using explicit interpolation

A novel mesh deformation algorithm for unstructured polyhedral meshes is developed utilizing a tree-code optimization of a simple direct interpolation method. The algorithm is shown to provide mesh quality that is competitive with radial basis function based methods, with markedly better performance in preserving boundary layer orthogonality in viscous meshes. The parallelization of the algorithm is described, and the algorithm cost is demonstrated to be O(n log n). The parallel implementation was used to deform meshes of 100 million nodes on nearly 200 processors demonstrating that the method scales to large mesh sizes. Results are provided for a simulation of a high Reynolds number fluid–structure interaction case using this technique.     

Ultrasonic emulsification of parenteral valproic acid-loaded nanoemulsion with response surface methodology and evaluation of its stability

Response surface methodology (RSM) was used to optimize the formulation of a nanoemulsion for central delivery following parenteral administration. A mixture of medium-chain triglyceride (MCT) and safflower seed oil (SSO) was determined as a sole phase from the emulsification properties. Similarly, a natural surfactant (lecithin) and non-ionic surfactant (Tween 80) (ratio 1:2) were used in the formulation. A central composite design (CCD) with three-factor at five-levels was used to optimize the processing method of high energy ultrasonicator. Effects of pre-sonication ultrasonic intensity (A), sonication time (B), and temperature (C) were studied on the preparation of nanoemulsion loaded with valproic acid. Influence of the aforementioned specifically the effects of the ultrasonic processing parameters on droplet size and polydispersity index were investigated. From the analysis, it was found that the interaction between ultrasonic intensity and sonication time was the most influential factor on the droplet size of nanoemulsion formulated. Ultrasonic intensity (A) significantly affects the polydispersity index value. With this optimization method, a favorable droplet size of a nanoemulsion with reasonable polydispersity index was able to be formulated within a short sonication time. A valproic acid loaded nanoemulsion can be obtained with 60% power intensity for 15 min at 60 °C. Droplet size of 43.21 ± 0.11 nm with polydispersity index of 0.211 were produced. The drug content was then increased to 1.5%. Stability study of nanoemulsion containing 1.5% of valproic acid had a good stability as there are no significant changes in physicochemical aspects such as droplet size and polydispersity index. With the characteristisation study of pH, viscosity, transmission electron microscope (TEM) and stability assessment study the formulated nanoemulsion has the potential to penetrate blood–brain barrier in the treatment of epilepsy.     

A magnetic study of HoMn6Sn6−xGax single crystals (0.14⩽x⩽1.89)

Single crystals of hexagonal HfFe₆Ge₆-type HoMn₆Sn_6−xGa_x compounds (0.14⩽x⩽1.89) have been obtained by a flux method and studied by magnetisation measurements. All the compounds order ferrimagnetically (308⩽T_c⩽386 K) with moments lying in the (0 0 1) plane and undergo a moment reorientation transition at lower temperatures (156⩽T_SR⩽195 K). At 5 K, the moments are aligned along an intermediate direction (44⩽φ_c⩽50°). These results are discussed and compared with the neutron diffraction results related to the isotypic TmMn₆Sn_6−xGa_x and TbMn₆Sn_6−xGa_x series where a change of the easy direction is observed with increasing gallium contents.     

Structural and magnetic properties of the double perovskite Sr2MnWO6

The nuclear and magnetic structure and the magnetic properties of the polycrystalline double perovskite Sr₂MnWO₆ have been studied. Rietveld analysis of neutron powder diffraction (NPD) data at T=295 K shows that the sample is tetragonal (space group P4₂/n, a=8.0119(4) Å, c=8.0141(8) Å). Some additional magnetic diffraction peaks were found in the NPD pattern at 10 K, which can be accounted for by antiferromagnetic ordering of spins at the Mn sites. The magnetic unit cell is doubled in all three unit axes directions (a=b=15.9984(8) Å, c=16.012(2) Å) and the manganese moments are coupled antiferromagnetically along the unit cell axes. The total magnetic moment of Mn²⁺ is found to be 2.27(7) μ_B. The antiferromagnetic behaviour was confirmed from magnetisation measurements. The transition from a paramagnetic to an antiferromagnetic state takes place at 13.0±0.1 K.     

Electrical characteristics and efficiency of organic light-emitting diodes depending on hole-injection layer

In a device structure of ITO/hole-injection layer/N,N′-biphenyl-N,N′-bis-(1-naphenyl)-[1,1′-biphthyl]4,4′-diamine(NPB)/tris(8-hydroxyquinoline)aluminum(Alq₃)/Al, we investigated the effect of the hole-injection layer on the electrical characteristics and external quantum efficiency of organic light-emitting diodes. Thermal evaporation was performed to make a thickness of NPB layer with a rate of 0.5–1.0 Å/s at a base pressure of 5 × 10⁻⁶ Torr. We measured current–voltage characteristics and external quantum efficiency with a thickness variation of the hole-injection layer. CuPc and PVK buffer layers improve the performance of the device in several aspects, such as good mechanical junction, reducing the operating voltage, and energy band adjustment. Compared with devices without a hole-injection layer, we found that the optimal thickness of NPB was 20 nm in the device structure of ITO/NPB/Alq₃/Al. By using a CuPc or PVK buffer layer, the external quantum efficiencies of the devices were improved by 28.9% and 51.3%, respectively.     

The growth and field evaporation of Er and deuterated Er films

The morphological structure of clean and deuterated Er films deposited on W substrates and their removal by field evaporation have been investigated as part of a program directed toward the development of deuterium ion sources for neutron generators. Annealed Er films up to ~ 20 monolayers in thickness deposited on W < 110 > substrates appear pseudomorphic. Thicker annealed films form a hexagonal close-packed < 0001 > orientated over-layer with the Pitsch–Schrader orientation relation. The pseudomorphic and hexagonal close-packed character of the films is retained up to the last atomic layer that forms the film-substrate interface. Deuterated Er films appear polycrystalline. At 77 K in Ar, annealed Er films field evaporate at 2.5 V/Å primarily as Er^2 + and deuterated Er films evaporate at ~ 2.4 V/Å primarily as ErD_x^2 +. Field evaporation of both clean and deuterated Er films shows signs of space charge induced field lowering when film thicknesses exceeding ~ 10 layers were field evaporated using 20 ns duration voltage pulses.     

A multigroup diffusion solver using pseudo transient continuation for a radiation-hydrodynamic code with patch-based AMR

We present a scheme to solve the nonlinear multigroup radiation diffusion (MGD) equations. The method is incorporated into a massively parallel, multidimensional, Eulerian radiation-hydrodynamic code with Adaptive Mesh Refinement (AMR). The patch-based AMR algorithm refines in both space and time creating a hierarchy of levels, coarsest to finest. The physics modules are time-advanced using operator splitting. On each level, separate “level-solve” packages advance the modules. Our multigroup level-solve adapts an implicit procedure which leads to a two-step iterative scheme that alternates between elliptic solves for each group with intra-cell group coupling. For robustness, we introduce pseudo transient continuation (Ψtc). We analyze the magnitude of the Ψtc parameter to ensure positivity of the resulting linear system, diagonal dominance and convergence of the two-step scheme. For AMR, a level defines a subdomain for refinement. For diffusive processes such as MGD, the refined level uses Dirichlet boundary data at the coarse–fine interface and the data is derived from the coarse level solution. After advancing on the fine level, an additional procedure, the sync-solve (SS), is required in order to enforce conservation. The MGD SS reduces to an elliptic solve on a combined grid for a system of G equations, where G is the number of groups. We adapt the “partial temperature” scheme for the SS; hence, we reuse the infrastructure developed for scalar equations. Results are presented. We consider a multigroup test problem with a known analytic solution. We demonstrate utility of Ψtc by running with increasingly larger timesteps. Lastly, we simulate the sudden release of energy Y inside an Al sphere (r = 15 cm) suspended in air at STP. For Y = 11 kT, we find that gray radiation diffusion and MGD produce similar results. However, if Y = 1 MT, the two packages yield different results. Our large Y simulation contradicts a long-standing theory and demonstrates the inadequacy of gray diffusion.     

Neutron studies of the iron-based family of high TC magnetic superconductors

We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As, P)(O, F) (R = La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe₂As₂, and Fe_1+x(Te–Se) systems. On cooling from room temperature all the undoped materials exhibit universal behavior, where a tetragonal-to-orthorhombic/monoclinic structural transition occurs, below which the systems become antiferromagnets. For the first two classes of materials the magnetic structure within the a–b plane consists of chains of parallel Fe spins that are coupled antiferromagnetically in the orthogonal direction, with an ordered moment typically less than one Bohr magneton. Hence these are itinerant electron magnets, with a spin structure that is consistent with Fermi-surface nesting and a very energetic spin wave bandwidth ～0.2 eV. With doping, the structural and magnetic transitions are suppressed in favor of superconductivity, with superconducting transition temperatures up to ≈55 K. Magnetic correlations are observed in the superconducting regime, with a magnetic resonance that follows the superconducting order parameter just like the cuprates. The rare earth moments order antiferromagnetically at low T like ‘conventional’ magnetic superconductors, while the Ce crystal field linewidths are affected when superconductivity sets in. The application of pressure in CaFe₂As₂ transforms the system from a magnetically ordered orthorhombic material to a ‘collapsed’ non-magnetic tetragonal system. Tetragonal Fe_1+xTe transforms to a low T monoclinic structure at small x that changes to orthorhombic at larger x, which is accompanied by a crossover from commensurate to incommensurate magnetic order. Se doping suppresses the magnetic order, while incommensurate magnetic correlations are observed in the superconducting regime.     

Magnetic structure of the ternary germanide Ce3Ni2Ge7

The ternary germanide Ce₃Ni₂Ge₇ has been studied by means of neutron powder diffraction and Ce L_III X-ray absorption (XAS). This compound which orders antiferromagnetically below T_N=7.2(2) K, crystallizes in the orthorhombic (Cmmm space group) La₃Co₂Sn₇-type structure where Ce atoms occupying two inequivalent crystallographic sites: Ce1 at 2d site and Ce2 at 4i site. Below T_N, the antiferromagnetic structure of Ce₃Ni₂Ge₇ is collinear but only the Ce2 atoms carry a magnetic moment (1.98(2) μ_B at 1.4 K). The absence of ordered magnetic moment on Ce1 atoms can be correlated to the average valence v=3.03(1), determined by X-ray absorption spectroscopy, suggesting an intermediate valence state of cerium in the 2d site.     

Compact optimal quadratic spline collocation methods for the Helmholtz equation

Quadratic spline collocation methods are formulated for the numerical solution of the Helmholtz equation in the unit square subject to non-homogeneous Dirichlet, Neumann and mixed boundary conditions, and also periodic boundary conditions. The methods are constructed so that they are: (a) of optimal accuracy, and (b) compact; that is, the collocation equations can be solved using a matrix decomposition algorithm involving only tridiagonal linear systems. Using fast Fourier transforms, the computational cost of such an algorithm is O(N² log N) on an N × N uniform partition of the unit square. The results of numerical experiments demonstrate the optimal global accuracy of the methods as well as superconvergence phenomena. In particular, it is shown that the methods are fourth-order accurate at the nodes of the partition.     

Coexistence of magnetism and superconductivity in R1.4Ce0.6RuSr2Cu2O10 − δ(R = Eu,Sm and Gd)

The superconducting R_1.4Ce_0.6RuSr₂Cu₂O_10 − δ(R = Sm, Eu and Gd) withT_c ∼ 28, 32 and 42 K are also magnetically ordered atT_N ∼ 220, 122 and 180 K, respectively, thus,T_N ⪢ T_c. This is in contrast to intermetallic magnetic superconductors (such as RNi₂B₂C) in whichT_c ⪢  T_N. Magnetic susceptibility and Mossbauer spectroscopy show that superconductivity is confined to the CuO₂planes, whereas magnetism is due to the Ru sublattice. Irreversibility phenomena and magnetic anomalies, observed at low magnetic fields originate from antisymmetric exchange coupling of the Dzyaloshinsky–Moria type, and from spin reorientation of the Ru moments. The shielding fraction is about 100%, supporting the conclusion that the materials consist of a single phase, manifesting both magnetism and superconductivity at once.     

GPU-based single-cluster algorithm for the simulation of the Ising model

We present the GPU calculation with the common unified device architecture (CUDA) for the Wolff single-cluster algorithm of the Ising model. Proposing an algorithm for a quasi-block synchronization, we realize the Wolff single-cluster Monte Carlo simulation with CUDA. We perform parallel computations for the newly added spins in the growing cluster. As a result, the GPU calculation speed for the two-dimensional Ising model at the critical temperature with the linear size L = 4096 is 5.60 times as fast as the calculation speed on a current CPU core. For the three-dimensional Ising model with the linear size L = 256, the GPU calculation speed is 7.90 times as fast as the CPU calculation speed. The idea of quasi-block synchronization can be used not only in the cluster algorithm but also in many fields where the synchronization of all threads is required.