Influence of inherent structure shear stress of supercooled liquids on their shear moduli

Configurations of supercooled liquids residing in their local potential minimum (i.e. in their inherent structure, IS) were found to support a non-zero shear stress. This IS stress was attributed to the constraint to the energy minimization imposed by boundary conditions, which keep size and shape of the simulation cell fixed. In this paper we further investigate the influence of these boundary conditions on the IS stress. We investigate its importance for the computation of the low frequency shear modulus of a glass obtaining a consistent picture for the low- and high frequency shear moduli over the full temperature range. Hence, we find that the IS stress corresponds to a non-thermal contribution to the fluctuation term in the Born-Green expression. This leads to an unphysical divergence of the moduli in the low temperature limit if no proper correction for this term is applied. Furthermore, we clarify the IS stress dependence on the system size and put its origin on a more formal basis.

The importance of anisotropic Coulomb interaction in LaMnO3

In low-temperature anti-ferromagnetic LaMnO3, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density and generalized gradient approximations in density functional theory calculations. Here we show that the strong on-site electronic interactions are described well only by using direct and exchange corrections to the intra-orbital Coulomb potential. Only DFT+U calculations with explicit exchange corrections produce a balanced picture of electronic, magnetic and structural observables in agreement with experiment. To understand the reason, a rewriting of the functional form of the +U corrections is presented that leads to a more physical and transparent understanding of the effect of these correction terms. The approach highlights the importance of Hund’s coupling (intra-orbital exchange) in providing anisotropy across the occupation and energy eigenvalues of the Mn d states. This intra-orbital exchange is the key to fully activating the Jahn-Teller distortion, reproducing the experimental band gap and stabilizing the correct magnetic ground state in LaMnO3. The best parameter values for LaMnO3 within the DFT(PBEsol)+U framework are determined to be U = 8 eV and J = 1.9 eV.

Ionothermal synthesis of the mixed-anion material, Ba3Cl4CO3

A low-temperature ionothermal method for the facile synthesis of the halide carbonate, Ba3Cl4CO3, in single-crystalline form has been developed. This has enabled the first determination of the crystal structure of this material to be carried out. Analysis of single-crystal X-ray diffraction data indicates that barium chloride carbonate crystallises in the orthorhombic space group Pnma (Z=4), with a=8.4074(11), b=9.5886(12), c=12.4833(15) Å (Rw=0.0392). It exhibits a complex structure in which a three-dimensional network is formed from cross-linking of chains of anion-centred octahedra that share faces.

Microbial decomposition of skeletal muscle tissue (Ovis aries) in a sandy loam soil at different temperatures

A laboratory experiment was conducted to determine the effect of temperature (2, 12, 22 °C) on the rate of aerobic decomposition of skeletal muscle tissue (Ovis aries) in a sandy loam soil incubated for a period of 42 days. Measurements of decomposition processes included skeletal muscle tissue mass loss, carbon dioxide (CO2) evolution, microbial biomass, soil pH, skeletal muscle tissue carbon (C) and nitrogen (N) content and the calculation of metabolic quotient (qCO2). Incubation temperature and skeletal muscle tissue quality had a significant effect on all of the measured process rates with 2 °C usually much lower than 12 and 22 °C. Cumulative CO2 evolution at 2, 12 and 22 °C equaled 252, 619 and 905 mg CO2, respectively. A significant correlation (P<0.001) was detected between cumulative CO2 evolution and tissue mass loss at all temperatures. Q10s for mass loss and CO2 evolution, which ranged from 1.19 to 3.95, were higher for the lower temperature range (Q10(2– 12 °C)>Q10(12–22 °C)) in the Ovis samples and lower for the low temperature range (Q10(2–12 °C)

Identification of the nuclear factor kappa-beta (NF-kB) in cortical of mice Wistar using Technovit 7200 VCR (R)

Objective: this study aimed to develop a nondecalcified bone sample processing technique enabling immunohistochemical labeling of proteins by kappa-beta nuclear factor (NF-kB) utilizing the Technovit 7200 VCR (R) in adult male Wistar rats. Study Method: A 1.8 mm diameter defect was performed 0.5mm from the femur proximal joint by means of a round bur. Experimental groups were divided according to fixing solution prior to histologic processing: Group 1- ethanol 70%; Group 2-10% buffered formalin; and Group 3- Glycerol diluted in 70% ethanol at a 70/30 ratio + 10% buffered formalin. The post-surgical periods ranged from 01 to 24 hours. Control groups included a nonsurgical procedure group (NSPG) and surgical procedures where bone exposure was performed (SPBE) without drilling. Prostate carcinoma was the positive control (PC) and samples subjected to incomplete immunohistochemistry protocol were the negative control (NC). Following euthanization, all samples were kept at 4 degrees C for 7 days, and were dehydrated in a series of alcohols at -20 degrees C. The polymer embedding procedure was performed at ethanol/polymer ratios of 70%-30%, 50%-50%, 30%-70%, 100%, and 100% for 72 hours at -20 degrees C. Polymerization followed the manufacturer`s recommendation. The samples were grounded and polished to 10-15 mu m thickness, and were deacrylated. The sections were rehydrated and were submitted to the primary polyclonal antibody anti-NF-kB on a 1:75 dilution for 12 hours at room temperature. Results: Microscopy showed that the Group 2 presented positive reaction to NF-kB, diffuse reactions for NSPG and SPBE, and no reaction for the NC group. Conclusion: The results obtained support the feasibility of the developed immunohistochemistry technique.

Single-use Trocar Is it Possible to Reprocess it After the First Use?

The aim of this study was to verify and describe the presence of microorganisms in the single-use trocar after its use in surgical procedures, and after this device was submitted to cleaning, conditioning, and sterilization by physicochemical processes (formaldehyde, ethylene oxide, and hydrogen peroxide plasma). Twenty-eight trocars of the Ethicon, Auto-suture, and Aesculap brands, were randomly selected and analyzed after laparoscopic cholecystectomy. The results have shown that cultures grown of the material collected from the trocars, immediately after its use and before its sterilization process, showed the presence of bacteria and fungi in 46.5% (13). In 53.5% (15) of the trocars, the presence of microorganisms was not detected, very likely due to niche`s scarcity. In the cultures grown of the 28 trocars after being submitted to sterilization processes, the presence of microorganisms was not verified. We can therefore conclude that although trocars possess compartments not easily accessed for cleaning, these devices can be adequately cleaned and effectively sterilized, when well manipulated, in the institution where the study was carried out by the processes of steam sterilization at low temperature and formaldehyde, ethylene oxide, and hydrogen peroxide plasma.

Anisotropy of thermal stresses in confined dusty plasmas

Anisotropy of thermal stresses in confined dusty plasmas is considered. It is shown that in a multi-component low-temperature plasma containing electrons, ions and dust, the complicated dependence of the ion viscosity on ion temperature gradients leads to a plasma equilibrium state with anisotropic pressure. This pressure anisotropy can be of the order of the ion pressure in some limiting cases, in which the ion Larmor radius or the ion mean free path are of the order of the characteristic length of the plasma nonuniformity. For a sufficiently large dust number density, they contribute to the plasma pressure anisotropy and to its spatial dependence. Currently, it is not yet clear whether this equilibrium state is stable or not. Under these conditions, some convective plasma flows can arise in confinement devices. Therefore, this question needs special consideration.

Magnetic structures of quaternary intermetallic borocarbides RCo(2)B(2)C (R = Dy, Ho, Er)

The magnetic structures of the title compounds have been studied by neutron diffraction. In contrast to the isomorphous RNi(2)B(2)C compounds, wherein a variety of exotic incommensurate modulated structures has been observed, the magnetic structure of ErCo(2)B(2)C is found to be a collinear antiferromagnet with k = (12, 0, 12) while those of HoCo(2)B(2)C and DyCo(2)B(2)C are observed to be simple ferromagnets. For all studied compounds, the moments are found to be confined within the basal plane and their magnitudes are comparable to the values obtained from the low-temperature isothermal magnetization measurements. The absence of modulated magnetic structures in the RCo(2)B(2)C series (for ErCo(2)B(2)C, verified down to 50 mK) is attributed to the quenching of the Fermi surface nesting features.

Isostructural M(RL)(2)(hfac)(2) complexes with RL=5-(4-[N-tert-butyl-N-aminoxyl]phenyl)pyrimidine

5-(4-(N-tert-Butyl-N-aminoxylphenyl)) pyrimidine (RL, 4PPN) forms crystallographically isostructural and isomorphic pseudo-octahedral M(RL)(2)(hfac)(2) complexes with M(hfac)(2), M = Zn, Cu, Ni, Co, and Mn. Multiple close contacts occur between sites of significant spin density of the organic radical units. Magnetic behavior of the Zn, Cu, Ni, Co complexes appears to involve multiple exchange pathways, with multiple close crystallographic contacts between sites that EPR (of 4PPN) indicates to have observable spin density. Powder EPR spectra at room temperature and low temperature are reported for each complex. Near room temperature, the magnetic moments of the complexes are roughly equal to those expected by a sum of non-interacting moments (two radicals plus ion). As temperature decreases, AFM exchange interactions become evident in all of the complexes. The closest fits to the magnetic data were found for a 1-D Heisenberg AFM chain model in the Zn(II) complex (J/k = (-)7 K), and for three-spin RL-M-RL exchange in the other complexes (J/k = (-)26 K, (-)3 K, (-) 6 K, for Cu(II), Ni(II), and Co(II) complexes, respectively). (C) 2008 Elsevier B.V. All rights reserved.

Energy States of Phosphorous Donor in Silicon in Fields up to 18 T

The evolution of the energy states of the phosphorous donor in silicon with magnetic field has been the subject of previous experimental and theoretical studies to fields of 10 T. We now present experimental optical absorption data to 18 T in combination with theoretical data to the same field. We observe features that are not revealed in the earlier work, including additional interactions and anti-crossings between the different final states. For example, according to the theory, for the ""1s -> 2p (+)"" transition, there are anti-crossings at about 5, 10, 14, 16, and 18 T. In the experiments, we resolve at least the 5, 10, and 14 T anti-crossings, and our data at 16 and 18 T are consistent with the calculations.

Generation of Vortices and Observation of Quantum Turbulence in an Oscillating Bose-Einstein Condensate

We report on the experimental observation of vortex formation and production of tangled vortex distribution in an atomic BEC of (87)Rb atoms submitted to an external oscillatory perturbation. The oscillatory perturbations start by exciting quadrupolar and scissors modes of the condensate. Then regular vortices are observed finally evolving to a vortex tangle configuration. The vortex tangle is a signature of the presence of a turbulent regime in the cloud. We also show that this turbulent cloud has suppression of the aspect ratio inversion typically observed in quantum degenerate bosonic gases during free expansion.

Formation of beta-nickel hydroxide plate-like structures under mild conditions and their optical properties

Nanostructural beta-nickel hydroxide (beta-Ni(OH)(2)) plates were prepared using the microwave hydrothermal (MH) method at a low temperature and short reaction times. An ammonia solution was employed as the coordinating agent, which reacts with [Ni(H(2)O)(6)](2+) to control the growth of beta-Ni(OH)(2) nuclei. A trigonal beta-Ni(OH)(2) single phase was observed by X-ray diffraction (XRD) analyses, and the crystal cell was constructed with structural parameters and atomic coordinates obtained from Rietveld refinement. Field emission scanning electron microscopy (FE-SEM) images revealed that the samples consisted of hexagonal-shaped nanoplates with a different particle size distribution. Broad absorption bands assigned as transitions of Ni(2+) in oxygen octahedral sites were revealed by UV-vis spectra. Photoluminescence (PL) properties observed with a maximum peak centered in the blue-green region were attributed to different defects, which were produced during the nucleation process. We present a growth process scheme of the beta-Ni(OH)(2) nanoplates. (C) 2011 Elsevier Inc. All rights reserved.

Effect of pH on the production of dispersed Bi4Ge3O12 nanoparticles by combustion synthesis

This paper reports the production of bismuth germanate ceramic scintillator (Bi4Ge3O12) by combustion synthesis (SHS) method, focusing on the influence of the synthesis parameters on the crystalline phases and agglomeration of the nanoparticles. The synthesis and sintering conditions were investigated through thermal analysis, X-ray diffraction as function of temperature, dilatometry and scanning electron microscopy. Well-dispersed Bi4Ge3O12 powder was accomplished by the combustion of the initial solution at pH 9, followed by low temperature calcination and milling. Sintered ceramics presented relative density of 98% and single crystalline Bi4Ge3O12 phase. The luminescent properties of the ceramics were investigated by photo- and radio- luminescence measurements and reproduced the typical Bi4Ge3O12 single-crystal spectra when excited with UV, beta and X-rays. The sintered ceramics presented light output of 4.4 x 10(3) photons/McV. (c) 2008 Published by Elsevier Ltd.

N-H...S=C hydrogen bond in O-alkyl N-methoxycarbonyl thiocarbamates, ROC(S)N(H)C(O)O)CH(3) (R = CH(3)(-), CH(3)CH(2)-)

Pure O-methyl N-methoxycarbonyl thiocarbamate CH(3)OC(S)N(H)C(O)OCH(3) (I) and O-ethyl N-methoxycarbonyl thiocarbamate, CH(3)CH(2)OC(S)N(H)C(O)OCH(3) (II), are quantitatively prepared by the addition reaction between the CH(3)OC(O)NCS and the corresponding alcohols. The compounds are characterized by multinuclear ((1)H and (13)C) and bi-dimensional ((13)C HSQC) NMR, GC-MS and FTIR spectroscopy techniques. Structural and conformational properties are analyzed using a combined approach involving crystallographic data, vibration spectra and theoretical calculations. The low-temperature (150 K) crystal structure of II was determined by X-ray diffraction methods. The substance crystallizes in the monoclinic space group P2(1)/n with a = 4.088(1)angstrom. b = 22.346(1)angstrom, c = 8.284(1)angstrom, beta = 100.687(3)degrees and Z = 4 molecules per unit cell. The conformation adopted by the thiocarbamate group -OC(S)N(H)- is syn (C=S double bond in synperiplanar orientation with respect to the N-H single bond), while the methoxycarbonyl C=O double bond is in antiperiplanar orientation with respect to the N-H bond. The non-H atoms in II are essentially coplanar and the molecules are arranged in the crystal lattice as centro-symmetric dimeric units held by N-H center dot center dot center dot S=C hydrogen bonds Id(N center dot center dot center dot S) = 3.387(1)angstrom, <(N-H center dot center dot center dot S) = 166.4(2)degrees]. Furthermore, the effect of the it electronic resonance in the structural and vibrational properties is also discussed. (C) 2009 Elsevier Ltd. All rights reserved.

Magnetic resonance study of a vanadium pentoxide gel

In this work we report results from continuous-wave (CW) and pulsed electron paramagnetic resonance (EPR) and proton nuclear magnetic resonance (NMR) studies of the vanadium pentoxide xerogel V2O5:nH(2)O (n approximate to 1.6). The low temperature CW-EPR spectrum shows hyperfine structure due to coupling of unpaired V4+ electron with the vanadium nucleus. The analysis of the spin Hamiltonian parameters suggests that the V4+ ions are located in tetragonally distorted octahedral sites. The transition temperature from the rigid-lattice low-temperature regime to the high temperature liquid-like regime was determined from the analysis of the temperature dependence of the hyperfine splitting and the V4+ motional correlation time. The Electron Spin Echo Envelope Modulation (ESEEM) data shows the signals resulting from the interaction of H-1 nuclei with V4+ ions. The modulation effect was observed only for field values in the center of the EPR absorption spectrum corresponding to the single crystals orientated perpendicular to the magnetic field direction. At least three protons are identified in the xerogel by our magnetic resonance experiments: (I) the OH groups in the equatorial plane, (ii) the bound water molecules in the axial V=O bond and (iii) the free mobile water molecules between the oxide layers. Proton NMR lineshapes and spin-lattice relaxation times were measured in the temperature range between 150 K and 323 K. Our analysis indicates that only a fraction of the xerogel protons contribute to the measured conductivity.