Study of the cubic - to - monoclinic transformation in magnesia partially stabilized zirconia

International Nuclear Information System (INIS)

Muccillo, R.

1988-01-01

The transformation of the cubic phase to the stable monoclinic phase in ZrO 2 : 3%MgO quenched from 1450 0 C to RT has been studied by X-ray diffractometry in order to explain the thermal hysteresis in the electrical conductivity. The monoclinic-to-cubic ratio has been measured for samples annealed in the 500 0 C-1000 0 C temperature range. The results show that the decrease in the cubic phase content is the main responsible for the thermal hysteresis in the electrical conductivity of the magnesia partially stabilized zirconia solid electrolytes. (author) [pt

Critical Role of Monoclinic Polarization Rotation in High-Performance Perovskite Piezoelectric Materials.

Science.gov (United States)

Liu, Hui; Chen, Jun; Fan, Longlong; Ren, Yang; Pan, Zhao; Lalitha, K V; Rödel, Jürgen; Xing, Xianran

2017-07-07

High-performance piezoelectric materials constantly attract interest for both technological applications and fundamental research. The understanding of the origin of the high-performance piezoelectric property remains a challenge mainly due to the lack of direct experimental evidence. We perform in situ high-energy x-ray diffraction combined with 2D geometry scattering technology to reveal the underlying mechanism for the perovskite-type lead-based high-performance piezoelectric materials. The direct structural evidence reveals that the electric-field-driven continuous polarization rotation within the monoclinic plane plays a critical role to achieve the giant piezoelectric response. An intrinsic relationship between the crystal structure and piezoelectric performance in perovskite ferroelectrics has been established: A strong tendency of electric-field-driven polarization rotation generates peak piezoelectric performance and vice versa. Furthermore, the monoclinic M_{A} structure is the key feature to superior piezoelectric properties as compared to other structures such as monoclinic M_{B}, rhombohedral, and tetragonal. A high piezoelectric response originates from intrinsic lattice strain, but little from extrinsic domain switching. The present results will facilitate designing high-performance perovskite piezoelectric materials by enhancing the intrinsic lattice contribution with easy and continuous polarization rotation.

Monoclinic mixed crystals of halogenomethanes CBr4-nCln (n = 0, ..., 4)

International Nuclear Information System (INIS)

Negrier, Philippe; Tamarit, Josep Ll.; Barrio, Maria; Pardo, Luis C.; Mondieig, Denise

2007-01-01

On the basis of the isostructural relationship between the low-temperature monoclinic (C2/c, Z = 32) phases of the halogenomethane CBr 4-n Cl n (n = 0, ..., 4), a set of mixed crystals has been analysed by means of high-resolution X-ray powder diffraction. It is shown that the monoclinic structure of pure and mixed crystals does not depend of the particularities of the dipolar (or dipole induced) interactions of the pure compound, neither on the composition of the mixed crystal, but on the relative content of the halogen atoms which controls the size of the molecule or the average molecule for the case of mixed crystals

Structural, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} under pressure

Energy Technology Data Exchange (ETDEWEB)

Qi-Jun, Liu; Fu-Sheng, Liu, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu (China); Zheng-Tang, Liu [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi' an, (China)

2015-08-15

Structural, elastic, mechanical, and electronic properties of monoclinic N{sub 2}H{sub 5}N{sub 3} at zero and high pressure have been investigated using the plane-wave ultrasoft pseudopotential method within the density-functional theory (DFT). The pressure dependences of structural parameters, elastic constants, mechanical properties, band gaps, and density of states of monoclinic N{sub 2}H{sub 5}N{sub 3} have been calculated and discussed. The obtained results show that monoclinic N{sub 2}H{sub 5}N{sub 3} is unstable at pressures exceeding the value 126.1 GPa. The ratio of B/G and the Cauchy’s pressure indicate that monoclinic N{sub 2}H{sub 5}N{sub 3} behaves in ductile nature with pressure ranging from 0 to 200 GPa. (author)

Crystallite size effect on the monoclinic deformation of the bcc crystal structure of chromium

Science.gov (United States)

Przeniosło, R.; Fabrykiewicz, P.; Sosnowska, I.; Wardecki, D.; Sławiński, W. A.; Playford, H. Y.; Hempelmann, R.; Bukowski, M.

2018-02-01

The modulated spin density wave magnetic orderings observed in chromium suggests that the crystal structure of chromium cannot be described by the cubic space group Im 3 bar m. Our experimental studies of polycrystalline and nanocrystalline chromium by synchrotron radiation (SR) and neutron powder diffraction show a hkl-dependent Bragg peak broadening which can be interpreted by the low-symmetry monoclinic space group P21 / n instead of the high symmetry cubic space group Im 3 bar m. The monoclinic angle is βm = 90.05(1)° and 90.29(1)° for polycrystalline Cr and nanocrystalline Cr, respectively. The relative monoclinic distortion observed in chromium is 5 times larger than those reported for several oxides: BiFeO3, α-Fe2O3, Cr2O3 and calcite. The symmetry of the magnetic transverse spin density wave (TSDW) and the longitudinal spin density wave (LSDW) observed in Cr are described by using the superspace groups P21 / n(0 β 0) 00 and P 21‧ /n‧(0 β 0) 00, respectively. These superspace groups describe both the magnetic modulations and the atomic position modulations reported in the literature. The monoclinic symmetry of chromium is a robust effect which is observed in the paramagnetic as well as in the TSDW and LSDW phases.

The monoclinic polymorph of dimethylarsinic acid

Directory of Open Access Journals (Sweden)

Richard Betz

2011-08-01

Full Text Available The title compound, C2H7AsO2 or [As(CH32O(OH], is an organic derivative of arsinic acid, and is also known by its trivial name cacodylic acid. In contrast to the first polymorph (triclinic, space group Poverline{1}, Z = 2, the current study revealed monoclinic symmetry (space group C2/c, Z = 8 for the second polymorph. The configuration of the tetrahedral molecule shows approximate Cs symmetry. Strong O—H...O hydrogen bonds connect the molecules to infinite zigzag chains along [010], which are further connected by weak intermolecular C—H...O contacts into a three-dimensional network.

Effects of monoclinic symmetry on the properties of biaxial liquid crystals

Science.gov (United States)

Solodkov, Nikita V.; Nagaraj, Mamatha; Jones, J. Cliff

2018-04-01

Tilted smectic liquid crystal phases such as the smectic-C phase seen in calamitic liquid crystals are usually treated using the assumption of biaxial orthorhombic symmetry. However, the smectic-C phase has monoclinic symmetry, thereby allowing disassociation of the principal optic and dielectric axes based on symmetry and invariance principles. This is demonstrated here by comparing optical and dielectric measurements for two materials with highly first-order direct transitions from nematic to smectic-C phases. The results show a high difference between the orientations of the principal axes sets, which is interpreted as the existence of two distinct cone angles for optical and dielectric frequencies. Both materials exhibit an increasing degree of monoclinic behavior with decreasing temperature. Due to fast switching speeds, ferroelectric smectic-C* materials are important for fast modulators and LCoS devices, where the dielectric biaxiality influences device operation.

Characterization of a Diamond Ground Y-TZP and Reversion of the Tetragonal to Monoclinic Transformation.

Science.gov (United States)

Candido, L M; Fais, Lmg; Ferreira, E B; Antonio, S G; Pinelli, Lap

To characterize the surface of an yttria-stabilized zirconia (Y-TZP) ceramic after diamond grinding in terms of its crystalline phase, morphology, mean roughness (Ra), and wettability as well as to determine a thermal treatment to reverse the resulting tetragonal to monoclinic (t-m) transformation. Y-TZP specimens were distributed into different groups according to the actions (or no action) of grinding and irrigation. Grinding was accomplished using a diamond stone at a low speed. The samples were characterized by x-ray diffraction (XRD), scanning electron microscopy, goniometry, and profilometry. In situ high-temperature XRD was used to determine an annealing temperature to reverse the t-m transformation. Ra was submitted to the Kruskal-Wallis test, followed by the Dunn test (α=0.05). The volume fraction of the monoclinic phase and contact angle were submitted to one-way analysis of variance, followed by the Tukey test (α=0.05). Monoclinic zirconia was observed on the surface of samples after dry and wet grinding with a diamond stone. The volume fraction of the monoclinic phase was smaller on the dry ground samples (3.6%±0.3%) than on the wet ground samples (5.6%±0.3%). High-temperature XRD showed reversion of the t-m phase transformation, which started at 700°C and completed at 800°C in a conventional oven. Grinding with a diamond stone partially transformed the crystalline phase on the surface of a Y-TZP ceramic from tetragonal to monoclinic zirconia while simultaneously increasing the surface roughness and wettability. The t-m transformation could be reversed by heat treatment at 800°C or 900°C for 60 minutes or 1000°C for 30 minutes.

Static deformation of two welded monoclinic elastic half-spaces due ...

Indian Academy of Sciences (India)

M. Senthilkumar (Newgen Imaging) 1461 1996 Oct 15 13:05:22

Static deformation of two monoclinic elastic half-spaces in welded contact due to a long inclined strike-slip fault situated in one of the half-spaces is studied analytically and numerically. Closed- form algebraic expressions for the displacement at any point of the medium are obtained. The variation of the displacement at the ...

Calculation of magnetization curves and probability distribution for monoclinic and uniaxial systems

International Nuclear Information System (INIS)

Sobh, Hala A.; Aly, Samy H.; Yehia, Sherif

2013-01-01

We present the application of a simple classical statistical mechanics-based model to selected monoclinic and hexagonal model systems. In this model, we treat the magnetization as a classical vector whose angular orientation is dictated by the laws of equilibrium classical statistical mechanics. We calculate for these anisotropic systems, the magnetization curves, energy landscapes and probability distribution for different sets of relevant parameters and magnetic fields of different strengths and directions. Our results demonstrate a correlation between the most probable orientation of the magnetization vector, the system's parameters, and the external magnetic field. -- Highlights: ► We calculate magnetization curves and probability angular distribution of the magnetization. ► The magnetization curves are consistent with probability results for the studied systems. ► Monoclinic and hexagonal systems behave differently due to their different anisotropies

KINETIC STUDY OF SELECTIVE GAS-PHASE OXIDATION OF ISOPROPANOL TO ACETONE USING MONOCLINIC ZRO2 AS A CATALYST

Directory of Open Access Journals (Sweden)

Mohammad Sadiq

2015-08-01

Full Text Available Zirconia was prepared by a precipitation method and calcined at 723 K, 1023 K, and 1253 K in order to obtain monoclinic zirconia. The prepared zirconia was characterized by XRD, SEM, EDX, surface area and pore size analyzer, and particle size analyzer. Monoclinic ZrO2 as a catalyst was used for the gas-phase oxidation of isopropanol to acetone in a Pyrex-glass-flow-type reactor with a temperature range of 443 K - 473 K. It was found that monoclinic ZrO2 shows remarkable catalytic activity (68% and selectivity (100% for the oxidation of isopropanol to acetone. This kinetic study reveals that the oxidation of isopropanol to acetone follows the L-H mechanism.

Room Temperature Monoclinic Phase in BaTiO3 Single Crystals

Science.gov (United States)

Denev, Sava; Kumar, Amit; Barnes, Andrew; Vlahos, Eftihia; Shepard, Gabriella; Gopalan, Venkatraman

2010-03-01

BaTiO3 is a well studied ferroelectric material for the last half century. It is well known to show phase transitions to tetragonal, orthorhombic and rhombohedral phases upon cooling. Yet, some old and some recent studies have argued that all these phases co-exist with a second phase with monoclinic distortion. Using optical second harmonic generation (SHG) at room temperature we directly present evidence for such monoclininc phase co-existing with tetragonal phase at room temperature. We observe domains with the expected tetragonal symmetry exhibiting 90^o and 180^o domain walls. However, at points of higher stress at the tips of the interpenetrating tetragonal domains we observe a well pronounced metastable ``staircase pattern'' with a micron-scale fine structure. Polarization studies show that this phase can be explained only by monoclinic symmetry. This phase is very sensitive to external perturbations such as temperature and fields, hence stabilizing this phase at room temperature could lead to large properties' tunability.

Effect of boron oxide on the cubic-to-monoclinic phase transition in yttria-stabilized zirconia

International Nuclear Information System (INIS)

Florio, D.Z. de; Muccillo, R.

2004-01-01

Specimens of yttria fully stabilized zirconia with different amounts of boron oxide have been studied by X-ray diffraction at room temperature and at higher temperatures up to 1250 deg. C. A boron oxide-assisted cubic-to-monoclinic phase transformation was determined in the temperature range 800-1250 deg. C. In situ high temperature X-ray diffraction experiments gave evidences of the dependence of the phase transformation on the heating rate. The possibility of tuning the cubic-monoclinic phase ratio by suitable addition of boron oxide before pressing and sintering is proposed

Unique Piezoelectric Properties of the Monoclinic Phase in Pb (Zr ,Ti )O3 Ceramics: Large Lattice Strain and Negligible Domain Switching

Science.gov (United States)

Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

2016-01-01

The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb (Zr ,Ti )O3 ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d33 and the transverse strain constant d31 are calculated to be 520 and -200 pm /V , respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

Unique Piezoelectric Properties of the Monoclinic Phase in Pb(Zr,Ti)O_{3} Ceramics: Large Lattice Strain and Negligible Domain Switching.

Science.gov (United States)

Fan, Longlong; Chen, Jun; Ren, Yang; Pan, Zhao; Zhang, Linxing; Xing, Xianran

2016-01-15

The origin of the excellent piezoelectric properties at the morphotropic phase boundary is generally attributed to the existence of a monoclinic phase in various piezoelectric systems. However, there exist no experimental studies that reveal the role of the monoclinic phase in the piezoelectric behavior in phase-pure ceramics. In this work, a single monoclinic phase has been identified in Pb(Zr,Ti)O_{3} ceramics at room temperature by in situ high-energy synchrotron x-ray diffraction, and its response to electric field has been characterized for the first time. Unique piezoelectric properties of the monoclinic phase in terms of large intrinsic lattice strain and negligible domain switching have been observed. The extensional strain constant d_{33} and the transverse strain constant d_{31} are calculated to be 520 and -200  pm/V, respectively. These large piezoelectric coefficients are mainly due to the large intrinsic lattice strain, with very little extrinsic contribution from domain switching. The unique properties of the monoclinic phase provide new insights into the mechanisms responsible for the piezoelectric properties at the morphotropic phase boundary.

Infrared studies of the monoclinic-tetragonal phase transition in Pb(Zr,Ti)O3 ceramics

International Nuclear Information System (INIS)

Guarany, C A; Pelaio, L H Z; Araujo, E B; Yukimitu, K; Moraes, J C S; Eiras, J A

2003-01-01

Recently, the observation of a new monoclinic phase in the PbZr 1-x Ti x O 3 (PZT) system in the vicinity of the morphotropic phase boundary was reported. Investigations of this new phase were reported using different techniques such as high-resolution synchrotron x-ray powder diffraction and Raman spectroscopy. In this work, the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics was studied using infrared spectroscopy between 1000 and 400 cm -1 . The four possible ν 1 -stretching modes (Ti-O and Zr-O stretch) in the BO 6 octahedron in the ABO 3 structure of PZT in this region were monitored as a function of temperature. The lower-frequency mode ν 1 -(Zr-O) remains practically unaltered, while both intermediate ν 1 -(Ti-O) modes decrease linearly as temperature increases from 89 to 263 K. In contrast, the higher-frequency ν 1 -(Ti-O) and ν 1 -(Zr-O) modes present anomalous behaviour around 178 K. The singularity observed at this mode was associated with the monoclinic → tetragonal phase transition in PbZr 0.50 Ti 0.50 O 3 ceramics

Crystalline and magnetic ordering in the monoclinic phase of the layered perovskite PAMC

DEFF Research Database (Denmark)

Harris, P.; Lebech, B.; Achiwa, N.

1994-01-01

A single-crystal elastic neutron scattering experiment between 4.2 and 115 K has been performed on the low-temperature monoclinic zeta phase of the layered perovskite bis(propylammonium) manganesetetrachloride (PAMC). The crystalline structure is commensurately modulated, with a modulation vector...

Synthesis of monoclinic Celsian from Coal Fly Ash by using a one-step solid-state reaction process

Energy Technology Data Exchange (ETDEWEB)

Long-Gonzalez, D.; Lopez-Cuevas, J.; Gutierrez-Chavarria, C.A.; Pena, P.; Baudin, C.; Turrillas, X. [CINVESTAV, Coahuila (Mexico)

2010-03-15

Monoclinic (Celsian) and hexagonal (Hexacelsian) Ba1-xSrxAl{sub 2}Si2O8 solid solutions, where x=0, 0.25, 0.375, 0.5, 0.75 or 1, were synthesized by using Coal Fly Ash (CFA) as main raw material, employing a simple one-step solid-state reaction process involving thermal treatment for 5 h at 850-1300{sup o}C. Fully monoclinic Celsian was obtained at 1200{sup o} C/5 h, for SrO contents of 0.25 {<=} x {<=} 0.75. However, an optimum SrO level of 0.25 {<=} x {<=} 0.375 was recommended for the stabilization of Celsian. These synthesis conditions represent a significant improvement over the higher temperatures, longer times and/or multi-step processes needed to obtain fully monoclinic Celsian, when other raw materials are used for this purpose, according to previous literature. These results were attributed to the role of the chemical and phase constitution of CFA as well as to a likely mineralizing effect of CaO and TiO{sub 2} present in it, which enhanced the Hexacelsian to Celsian conversion.

Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy.

Science.gov (United States)

Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting; Balic-Zunic, Tonci; Lin, Shan-Yang

2009-02-01

Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 517, 376 and 352/cm was similar to the Raman spectrum of monoclinic form of calcium pyrophosphate dihydrate (CPPD) crystal, but differed from the Raman spectrum of triclinic form of CPPD. An additional peak at 958/cm was also observed in the Raman spectrum of the calcified plaque, which was identical to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy.

Ab initio velocity-field curves in monoclinic β-Ga2O3

Science.gov (United States)

Ghosh, Krishnendu; Singisetti, Uttam

2017-07-01

We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

Reflection of P and SV waves at the free surface of a monoclinic ...

Indian Academy of Sciences (India)

The propagation of plane waves in an anisotropic elastic medium possessing monoclinic symmetry is discussed. The expressions for the phase velocity of qP and qSV waves propagating in the plane of elastic symmetry are obtained in terms of the direction cosines of the propagation vector. It is shown that, in general, ...

Lithium-Ion Cell Charge Control Unit

Science.gov (United States)

Reid, Concha; Button, Robert; Manzo, Michelle; McKissock, Barbara; Miller, Thomas; Gemeiner, Russel; Bennett, William; Hand, Evan

2006-01-01

Life-test data of Lithium-Ion battery cells is critical in order to establish their performance capabilities for NASA missions and Exploration goals. Lithium-ion cells have the potential to replace rechargeable alkaline cells in aerospace applications, but they require a more complex charging scheme than is typically required for alkaline cells. To address these requirements in our Lithium-Ion Cell Test Verification Program, a Lithium-Ion Cell Charge Control Unit was developed by NASA Glenn Research Center (GRC). This unit gives researchers the ability to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and results in a substantial reduction in test costs as compared to individual cell testing. The Naval Surface Warfare Center at Crane, Indiana developed a power reduction scheme that works in conjunction with the Lithium-Ion Cell Charge Control Unit. This scheme minimizes the power dissipation required by the circuitry to prolong circuit life and improve its reliability.

Crystal structure and phase transitions of sodium potassium niobate perovskites

Science.gov (United States)

Tellier, J.; Malic, B.; Dkhil, B.; Jenko, D.; Cilensek, J.; Kosec, M.

2009-02-01

This paper presents the crystal structure and the phase transitions of K xNa 1- xNbO 3 (0.4 ≤ x ≤ 0.6). X-ray diffraction measurements were used to follow the change of the unit-cell parameters and the symmetry in the temperature range 100-800 K. At room temperature all the compositions exhibited a monoclinic metric of the unit cell with a small monoclinic distortion (90.32° ≤ β ≤ 90.34°). No major change of symmetry was evidenced in the investigated compositional range, which should be characteristic of the morphotropic phase-boundary region. With increasing temperature, the samples underwent first-order monoclinic-tetragonal and tetragonal-cubic transitions. Only the potassium-rich phases were rhombohedral at 100 K.

N,N,N-Tris(diphenylphosphorylmethylamine

Directory of Open Access Journals (Sweden)

Olaf Walter

2017-10-01

Full Text Available The structure of N,N,N-tris(diphenylphosphorylmethylamine, C39H36NO3P3, at 103 K has monoclinic (P21/c symmetry. Two molecules, each with pseudo-threefold rotation symmetry, crystallize in the asymmetric unit of the monoclinic unit cell. The compound acts as ligand for the stabilization of metal ions with flexible coordination enabling three- or fourfold coordination.

The coercive force of fine particles of monoclinic pyrrhotite (Fe7S8 ...

African Journals Online (AJOL)

The temperature dependence of coercive force (Hc) between 77 K and 600 K has been investigated for fine particles of monoclinic pyrrhotite (Fe7S8) of < 1 mm and 1- 30 mm particle sizes. The study has shown that Hc is strongly dependent on temperature, as temperature rises above room temperature (293 K) to near the ...

Characterization of monoclinic crystals in tablets by pattern-fitting procedure using X-ray powder diffraction data.

Science.gov (United States)

Yamamura, Shigeo; Momose, Yasunori

2003-06-18

The purpose of this study is to characterize the monoclinic crystals in tablets by using X-ray powder diffraction data and to evaluate the deformation feature of crystals during compression. The monoclinic crystals of acetaminophen and benzoic acid were used as the samples. The observed X-ray diffraction intensities were fitted to the analytic expression, and the fitting parameters, such as the lattice parameters, the peak-width parameters, the preferred orientation parameter and peak asymmetric parameter were optimized by a non-linear least-squares procedure. The Gauss and March distribution functions were used to correct the preferred orientation of crystallites in the tablet. The March function performed better in correcting the modification of diffraction intensity by preferred orientation of crystallites, suggesting that the crystallites in the tablets had fiber texture with axial orientation. Although a broadening of diffraction peaks was observed in acetaminophen tablets with an increase of compression pressure, little broadening was observed in the benzoic tablets. These results suggest that "acetaminophen is a material consolidating by fragmentation of crystalline particles and benzoic acid is a material consolidating by plastic deformation then occurred rearrangement of molecules during compression". A pattern-fitting procedure is the superior method for characterizing the crystalline drugs of monoclinic crystals in the tablets, as well as orthorhombic isoniazid and mannitol crystals reported in the previous paper.

Monoclinic BiVO4 micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

International Nuclear Information System (INIS)

Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong; Chen, Rong

2013-01-01

Graphical abstract: Monoclinic BiVO 4 with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: ► BiVO 4 nanostructures were prepared by microwave and ultrasonic wave combined method. ► BiVO 4 nanostructures could be modulated by varying the solvent and pH value. ► Different BiVO 4 nanostructures exhibited different photocatalytic activities. ► The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO 4 ) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO 4 products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV–vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO 4 were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO 4 nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO 4 nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

The tetragonal-monoclinic transformations of zirconia studied by small angle neutron scattering and differential thermal analysis

International Nuclear Information System (INIS)

Li, Z.; Epperson, J.E.; Fang, Y.; Chan, S.K.

1992-08-01

The tetragonal-monoclinic transformations of zirconia have been studied on pristine single crystals and on their cycled crystallites. Two complementary techniques have been used. Small angle neutron scattering experiments were carried out to monitor the degree of completion of a transformation under equilibrium conditions for collections of 20--30 large crystals using the total internal and external surface area as an indicator. Differential thermal analysis experiments were carried out on smaller single-domain crystals of different sizes individually during heating and cooling to measure the rates of latent heat absorption and emission. The investigation establishes the upper limit of stability of the monoclinic phase, the lower limit of stability of the tetragonal phase, and the coexistence temperature between the two phases. The characteristics of the transformations are also inferred from these experiments

Lithium-Ion Cell Charge-Control Unit Developed

Science.gov (United States)

Reid, Concha M.; Manzo, Michelle A.; Buton, Robert M.; Gemeiner, Russel

2005-01-01

A lithium-ion (Li-ion) cell charge-control unit was developed as part of a Li-ion cell verification program. This unit manages the complex charging scheme that is required when Li-ion cells are charged in series. It enables researchers to test cells together as a pack, while allowing each cell to charge individually. This allows the inherent cell-to-cell variations to be addressed on a series string of cells and reduces test costs substantially in comparison to individual cell testing.

Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

KAUST Repository

Asayesh-Ardakani, Hasti

2015-10-12

There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO 2 Nanowires

KAUST Repository

Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M.; Zhu, Yihan; Phillips, Patrick J.; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke Bin; Klie, Robert F.; Banerjee, Sarbajit; Odegard, Gregory M.; Shahbazian-Yassar, Reza

2015-01-01

There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WVO nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122¯) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

Science.gov (United States)

Boldyreva, E V; Shakhtshneider, T P; Vasilchenko, M A; Ahsbahs, H; Uchtmann, H

2000-04-01

The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)/n) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

Science.gov (United States)

Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

2018-04-01

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

Charge-Control Unit for Testing Lithium-Ion Cells

Science.gov (United States)

Reid, Concha M.; Mazo, Michelle A.; Button, Robert M.

2008-01-01

A charge-control unit was developed as part of a program to validate Li-ion cells packaged together in batteries for aerospace use. The lithium-ion cell charge-control unit will be useful to anyone who performs testing of battery cells for aerospace and non-aerospace uses and to anyone who manufacturers battery test equipment. This technology reduces the quantity of costly power supplies and independent channels that are needed for test programs in which multiple cells are tested. Battery test equipment manufacturers can integrate the technology into their battery test equipment as a method to manage charging of multiple cells in series. The unit manages a complex scheme that is required for charging Li-ion cells electrically connected in series. The unit makes it possible to evaluate cells together as a pack using a single primary test channel, while also making it possible to charge each cell individually. Hence, inherent cell-to-cell variations in a series string of cells can be addressed, and yet the cost of testing is reduced substantially below the cost of testing each cell as a separate entity. The unit consists of electronic circuits and thermal-management devices housed in a common package. It also includes isolated annunciators to signal when the cells are being actively bypassed. These annunciators can be used by external charge managers or can be connected in series to signal that all cells have reached maximum charge. The charge-control circuitry for each cell amounts to regulator circuitry and is powered by that cell, eliminating the need for an external power source or controller. A 110-VAC source of electricity is required to power the thermal-management portion of the unit. A small direct-current source can be used to supply power for an annunciator signal, if desired.

Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

Science.gov (United States)

Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

2015-11-11

There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

Monoclinic BiVO{sub 4} micro-/nanostructures: Microwave and ultrasonic wave combined synthesis and their visible-light photocatalytic activities

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yafang; Li, Guangfang; Yang, Xiaohui; Yang, Hao; Lu, Zhong [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Chen, Rong, E-mail: rchenhku@hotmail.com [Key Laboratory for Green Chemical Process of Ministry of Education and Hubei Novel Reactor and Green Chemical Technology Key Laboratory, Wuhan Institute of Technology, Xiongchu Avenue, Wuhan 430073 (China); Engineering Research Center of Nano-Geomaterials of Ministry of Education, China University of Geosciences, Lumo Road, Wuhan 430074 (China)

2013-02-25

Graphical abstract: Monoclinic BiVO{sub 4} with different sizes and morphologies were synthesized by a facile microwave and ultrasonic wave combined technique for the first time and exhibited different optical properties and visible-light-driven photocatalytic efficiency. Highlights: Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures were prepared by microwave and ultrasonic wave combined method. Black-Right-Pointing-Pointer BiVO{sub 4} nanostructures could be modulated by varying the solvent and pH value. Black-Right-Pointing-Pointer Different BiVO{sub 4} nanostructures exhibited different photocatalytic activities. Black-Right-Pointing-Pointer The photocatalytic performance was influenced by the band gap, phase and size. - Abstract: Monoclinic bismuth vanadate (m-BiVO{sub 4}) micro-/nanostructures with different sizes and morphologies were successfully prepared via a facile and rapid microwave and ultrasonic wave combined technique. The obtained BiVO{sub 4} products were characterized by powder X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), transmission electron microscopy (TEM) and UV-vis diffuse reflection spectroscopy (DRS). It was found that the solvent and pH value had a significant influence on morphology, size and crystalline structure of the product. Nut-like, potato-like and broccoli-like monoclinic BiVO{sub 4} were fabricated in different solvents. The crystal phase could be modulated by varying the pH value of reaction system. The photocatalytic activities of the products were also evaluated by the degradation of Rhodamine B (RhB) under visible light irradiation. The result revealed that the photocatalytic activities of BiVO{sub 4} nanostructures were closely related to the crystalline phase, band gap and particle size. Monoclinic BiVO{sub 4} nanoparticles with small crystal size and large band gap exhibited remarkable photocatalytic performance.

Acoustic emission characterization of the tetragonal-monoclinic phase transformation in zirconia

International Nuclear Information System (INIS)

Clarke, D.R.; Arora, A.

1983-01-01

The processes accompanying the tetragonal-monoclinic phase transformation in zirconia (ZrO 2 ) have been studied using acoustic emission and electron microscopy in an attempt to characterize the different mechanisms by which the transformation can be accommodated in bulk materials. Experiments in which the acoustic emission is detected as specimens are cooled through the transformation, following densification by sintering, are described. For comparison, the acoustic emission from free, nominally unconstrained powders similarly cooled through the transformation is reported. The existence of distinct processes accompanying the phase transformation is established on the basis of postexperiment multiparametric correlation analysis of the acoustic emission

X-Ray Diffraction and μ-Raman Investigation of the Monoclinic-Orthorhombic Phase Transition in Th1-xUx(C2O4)2. 2H2O Solid Solutions

International Nuclear Information System (INIS)

Clavier, N.; Dacheux, N.; Clavier, N.; Hingant, N.; Dacheux, N.; Barre, N.; Rivenet, M.; Obbade, S.; Abraham, F.

2010-01-01

A complete Th 1-x U x (C 2 O 4 ) 2 . 2H 2 O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x=0, 0. 5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a ≅ to 10. 5 Angstroms, b ≅ 8. 5 Angstrom, and c ≅ 9. 6 Angstrom. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bi-capped square anti-prism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature μ-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the ν s (C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample. (authors)

Coexistence of different charge states in Ta-doped monoclinic HfO2: Theoretical and experimental approaches

DEFF Research Database (Denmark)

Taylor, M.A.; Alonso, R.E.; Errico, L.A.

2010-01-01

A combination of experiments and ab initio quantum-mechanical calculations has been applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the properties of monoclinic HfO2 have been the subject of several earlier studies, some aspects remain open. In particular, time dif...

Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

KAUST Repository

Harb, Moussab

2015-01-01

Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

KAUST Repository

Harb, Moussab

2015-08-26

Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

Mechanism of the monoclinic-to-tetragonal phase transition induced in zirconia and hafnia by swift heavy ions

International Nuclear Information System (INIS)

Benyagoub, Abdenacer

2005-01-01

Recent results demonstrated that defect formation or amorphization are not the only structural changes induced by swift heavy ions in crystalline materials and that under certain circumstances crystalline-to-crystalline phase transitions can also occur. For instance, it was found that both zirconia and hafnia transform from the monoclinic to the tetragonal phase with a kinetics involving a double ion impact process. In order to understand the origin of this ion-beam induced phase transition, the behavior of these twin oxides was analyzed and compared. In fact, the likeness of these materials offered the unique opportunity to impose drastic constraints on the possible models proposed to explain the creation of atomic displacements in the wake of swift heavy ions. This comparison clearly suggests that the thermal spike is the most appropriate process which governs the transition from the monoclinic to the tetragonal phase in zirconia and hafnia

X-Ray diffraction and mu-Raman investigation of the monoclinic-orthorhombic phase transition in Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solutions.

Science.gov (United States)

Clavier, Nicolas; Hingant, Nina; Rivenet, Murielle; Obbade, Saïd; Dacheux, Nicolas; Barré, Nicole; Abraham, Francis

2010-02-15

A complete Th(1-x)U(x)(C(2)O(4))(2).2H(2)O solid solution was prepared by mild hydrothermal synthesis from a mixture of hydrochloric solutions containing cations and oxalic acid. The crystal structure has been solved from twinned single crystals for x = 0, 0.5, and 1 with monoclinic symmetry, space group C2/c, leading to unit cell parameters of a approximately 10.5 A, b approximately 8.5 A, and c approximately 9.6 A. The crystal structure consists of a two-dimensional arrangement of actinide centers connected through bis-bidentate oxalate ions forming squares. The actinide metal is coordinated by eight oxygen atoms from four oxalate entities and two water oxygen atoms forming a bicapped square antiprism. The connection between the layers is assumed by hydrogen bonds between the water molecules and the oxygen of oxalate of an adjacent layer. Under these conditions, the unit cell contains two independent oxalate ions. From high-temperature mu-Raman and X-ray diffraction studies, the compounds were found to undergo a transition to an orthorhombic form (space group Ccca). The major differences in the structural arrangement concern the symmetry of uranium, which decreases from C2 to D2, leading to a unique oxalate group. Consequently, the nu(s)(C-O) double band observed in the Raman spectra recorded at room temperature turned into a singlet. This transformation was then used to make the phase transition temperature more precise as a function of the uranium content of the sample.

Growth and study of barium oxalate single crystals in agar gel

Indian Academy of Sciences (India)

Unknown

tive Powder Diffraction Data Interpretation and Indexing. Program, Version 2.2) was used to calculate 'd' values. Calculated 'd' values matched with reported values. Table. 2 shows calculated unit cell parameters. Table 2. Calculated unit cell parameters. Parameters. Barium oxalate. System. Monoclinic (P) a. 8⋅2426 Å b.

Structure and thermal stability of nanostructured iron-doped zirconia prepared by high-energy ball milling

DEFF Research Database (Denmark)

Jiang, Jianzhong; Poulsen, Finn Willy; Mørup, Steen

1999-01-01

% alpha-Fe2O3. The unit-cell volume of the cubic ZrO2 phase decreases with increasing iron content. During heating hte cubic-to-tetragonal transition occurs at approximately 827 degrees C and the tetragonal-to-monoclinic transition seems to be absent at temperatures below 950 degrees C. During cooling...... the tetragonal-to-monoclinic transition occurs at 900-1100 degrees C....

Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO2

Science.gov (United States)

Thomas, John C.; Van der Ven, Anton

2017-10-01

Group/subgroup structural phase transitions are exploited in a wide variety of technologies, including those that rely on shape-memory behavior and on transformation toughening. Here, we introduce an approach to identify symmetry-adapted strain and shuffle order parameters for any group/subgroup structural transition between a high-symmetry parent phase and its symmetrically equivalent low-symmetry product phases. We show that symmetry-adapted atomic shuffle order parameters can be determined by the diagonalization of an orbital covariance matrix, formed by taking the covariance among the atomic displacement vectors of all symmetrically equivalent product phase variants. We use this approach to analyze the technologically important tetragonal to monoclinic structural phase transformation of ZrO2. We explore the energy landscapes, as calculated with density functional theory, along distinct paths that connect m ZrO2 to t ZrO2 and to other m ZrO2 variants. The calculations indicate favorable pairs of variants and reveal intermediate structures likely to exist at coherent twin boundaries and having relatively low deformation energy. We identify crystallographic features of the monoclinic ZrO2 variant that make it very sensitive to shape changing strains.

Hydroxyapatite: Vibrational spectra and monoclinic to hexagonal phase transition

Science.gov (United States)

Slepko, Alexander; Demkov, Alexander A.

2015-02-01

Fundamental studies of biomaterials are necessary to deepen our understanding of their degradation and to develop cure for related illnesses. Biomineral hydroxyapatite Ca10(PO4)6(OH)2 is the main mineral constituent of mammal bone, and its synthetic analogues are used in biomedical applications. The mineral can be found in either hexagonal or monoclinic form. The transformation between these two phases is poorly understood, but knowing its mechanism may be critical to reversing processes in bone related to aging. Using density functional theory, we investigate the mechanisms of the phase transformation and estimate the transition temperature to be 680 K in fair agreement with the experimental temperature of 470 K. We also report the heat capacity of hydroxyapatite and a peculiarity in its phonon dispersion that might allow for non-destructive measurements of the crystal composition with applications in preventive medical screening for bone mineral loss.

X-ray diffraction study of WO3 at high pressure

International Nuclear Information System (INIS)

Bouvier, P.; Crichton, W.A.; Boulova, M.; Lucazeau, G.

2002-01-01

The high-pressure behaviour of microcrystalline tungsten oxide (WO 3 ) has been investigated with angle-dispersive synchrotron x-ray powder diffraction in a diamond anvil cell up to 40 GPa at room temperature. Up to 21 GPa, the pressure dependence of the volume of the monoclinic high-pressure (P2 1 /c) phase is described by a third-order Birch-Murnaghan equation of state with parameters V 0 =210.9(7)A 3 , K T =27(2)GP a and K'=9.4(5). At 24 GPa, a first-order phase transition occurs with an approximate Δ V of 7.4% to a monoclinic P2 1 /a unit cell with a=6.1669(8)A, b=4.5758(6)A, c=5.3159(6)A, β=101.440(9) deg. A second transition is observed at pressures higher than 31 GPa with an approximate Δ V of 12% to a phase described by a third monoclinic unit cell, with a=10.3633(22)A, b=3.9065(8)A, c=9.3459(18)A and β=98.539(14) deg. (author)

Electric-field-induced monoclinic phase in (Ba,Sr)TiO3 thin film

International Nuclear Information System (INIS)

Anokhin, A. S.; Yuzyuk, Yu. I.; Golovko, Yu. I.; Mukhortov, V. M.; El Marssi, M.

2011-01-01

We have studied electric-field-induced symmetry lowering in the tetragonal (001)-oriented heteroepitaxial (Ba 0.8 Sr 0.2 )TiO 3 thin film deposited on (001)MgO substrate. Polarized micro-Raman spectra were recorded from the film area in between two planar electrodes deposited on the film surface. Presence of c domains with polarization normal to the substrate was confirmed from polarized Raman study under zero field, while splitting and hardening of the E(TO) soft mode and polarization changes in the Raman spectra suggest monoclinic symmetry under external electric field.

Monoclinic α-Bi2O3 photocatalyst for efficient removal of gaseous NO and HCHO under visible light irradiation

International Nuclear Information System (INIS)

Ai Zhihui; Huang Yu; Lee Shuncheng; Zhang Lizhi

2011-01-01

Research highlights: → We got the monoclinic α-Bi 2 O 3 powders after the calcinations of the plate-like (BiO) 2 CO 3 precursors at 500 deg. C for 4 h. → The synthetic α-Bi 2 O 3 showed high visible light photocatalytic activity for removal of NO and HCHO. - Abstract: The investigation was focused on the visible-light-driven photocatalytic removal of gaseous NO and HCHO at typical indoor air concentration over synthetic α-Bi 2 O 3 . Monoclinic α-Bi 2 O 3 was synthesized via calcination of hydrothermally prepared (BiO) 2 CO 3 precursor at 500 deg. C for 4 h. The synthetic α-Bi 2 O 3 samples were systematically characterized by XRD, SEM, FT-IR, and UV-vis diffuse reflectance spectra (DRS). The optical band gap energy of the resulting α-Bi 2 O 3 was estimated to be 2.72 eV from the UV-vis absorption spectra. Comparing with the commercial Bi 2 O 3 counterpart, the fabricated α-Bi 2 O 3 showed superior visible-light-induced photocatalytic activity on degradation of nitrogen monoxide (NO) and formaldehyde (HCHO) at typical indoor air concentration. No obvious deactivation of synthetic α-Bi 2 O 3 was observed during the prolonged photocatalytic reaction. This work suggests that the synthesized monoclinic α-Bi 2 O 3 with suitable band gap and high activity is promising photocatalyst for indoor air purification.

Unit cell geometry of 3-D braided structures

Science.gov (United States)

Du, Guang-Wu; Ko, Frank K.

1993-01-01

The traditional approach used in modeling of composites reinforced by three-dimensional (3-D) braids is to assume a simple unit cell geometry of a 3-D braided structure with known fiber volume fraction and orientation. In this article, we first examine 3-D braiding methods in the light of braid structures, followed by the development of geometric models for 3-D braids using a unit cell approach. The unit cell geometry of 3-D braids is identified and the relationship of structural parameters such as yarn orientation angle and fiber volume fraction with the key processing parameters established. The limiting geometry has been computed by establishing the point at which yarns jam against each other. Using this factor makes it possible to identify the complete range of allowable geometric arrangements for 3-D braided preforms. This identified unit cell geometry can be translated to mechanical models which relate the geometrical properties of fabric preforms to the mechanical responses of composite systems.

Growth kinetics of tetragonal and monoclinic ZrO2 crystallites in 3 mol% yttria partially stabilized ZrO2 (3Y-PSZ) precursor powder

International Nuclear Information System (INIS)

Kuo, Chih-Wei; Lee, Kuen-Chan; Yen, Feng-Lin; Shen, Yun-Hwei; Lee, Huey-Er; Wen, Shaw-Bing; Wang, Moo-Chin; Stack, Margaret Mary

2014-01-01

Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO 2 . • Growth kinetics of t-ZrO 2 in the 3Y-PSZ precursor powder is described as: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ). • Growth kinetics of m-ZrO 2 in the 3Y-PSZ precursor powder is described as: D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO 2 crystallites in 3 mol% yttria partially stabilized ZrO 2 (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO 2 as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m 2 /g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO 2 crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D te 2 =(4.57±0.55)t 0.12±0.02 exp(-((24.79±0.38)×10 3 )/(RT) ) and D m 2 =(4.40±1.63)t 0.17±0.08 exp(-((66.47±3.97)×10 3 )/(RT) ), respectively, for 773K≤T≤1073K. D te and D m denote the crystallite size of tetragonal and monoclinic ZrO 2 at time t and temperature T, respectively

Buckling behavior of origami unit cell facets under compressive loads

Science.gov (United States)

Kshad, Mohamed Ali Emhmed; Naguib, Hani E.

2018-03-01

Origami structures as cores for sandwich structures are designed to withstand the compressive loads and to dissipate compressive energy. The deformation of the origami panels and the unit cell facets are the primary factors behind the compressive energy dissipation in origami structures. During the loading stage, the origami structures deform through the folding and unfolding process of the unit cell facets, and also through the plastic deformation of the facets. This work presents a numerical study of the buckling behavior of different origami unit cell elements under compressive loading. The studied origami configurations were Miura and Ron-Resch-like origami structures. Finite element package was used to model the origami structures. The study investigated the buckling behavior of the unit cell facets of two types of origami structures Miura origami and Ron-Resch-Like origami structures. The simulation was conducted using ANSYS finite element software, in which the model of the unit cell represented by shell elements, and the eigenvalues buckling solver was used to predict the theoretical buckling of the unit cell elements.

Nanoscale monoclinic domains in epitaxial SrRuO3 thin films deposited by pulsed laser deposition

Science.gov (United States)

Ghica, C.; Negrea, R. F.; Nistor, L. C.; Chirila, C. F.; Pintilie, L.

2014-07-01

In this paper, we analyze the structural distortions observed by transmission electron microscopy in thin epitaxial SrRuO3 layers used as bottom electrodes in multiferroic coatings onto SrTiO3 substrates for future multiferroic devices. Regardless of the nature and architecture of the multilayer oxides deposited on the top of the SrRuO3 thin films, selected area electron diffraction patterns systematically revealed the presence of faint diffraction spots appearing in forbidden positions for the SrRuO3 orthorhombic structure. High-resolution transmission electron microscopy (HRTEM) combined with Geometric Phase Analysis (GPA) evidenced the origin of these forbidden diffraction spots in the presence of structurally disordered nanometric domains in the SrRuO3 bottom layers, resulting from a strain-driven phase transformation. The local high compressive strain (-4% ÷ -5%) measured by GPA in the HRTEM images induces a local orthorhombic to monoclinic phase transition by a cooperative rotation of the RuO6 octahedra. A further confirmation of the origin of the forbidden diffraction spots comes from the simulated diffraction patterns obtained from a monoclinic disordered SrRuO3 structure.

Temperature-dependent index of refraction of monoclinic Ga2O3 single crystal.

Science.gov (United States)

Bhaumik, Indranil; Bhatt, R; Ganesamoorthy, S; Saxena, A; Karnal, A K; Gupta, P K; Sinha, A K; Deb, S K

2011-11-01

We present temperature-dependent refractive index along crystallographic b[010] and a direction perpendicular to (100)-plane for monoclinic phase (β) Ga(2)O(3) single crystal grown by the optical floating zone technique. The experimental results are consistent with the theoretical result of Litimein et al.1. Also, the Sellmeier equation for wavelengths in the range of 0.4-1.55 μm is formulated at different temperatures in the range of 30-175 °C. The thermal coefficient of refractive index in the above specified range is ~10(-5)/°C. © 2011 Optical Society of America

Fabrication and characteristics of unit cell for SOFC

Energy Technology Data Exchange (ETDEWEB)

Kim, Gwi-Yeol; Eom, Seung-Wook; Moon, Seong-In [Korea Electrotechnology Research Institute, Kyongnam (Korea, Republic of)] [and others

1996-12-31

Research and development on solid oxide fuel cells in Korea have been mainly focused on unit cell and small stack. Fuel cell system is called clean generation system which not cause NOx or SOx. It is generation efficiency come to 50-60% in contrast to 40% of combustion generation system. Among the fuel cell system, solid oxide fuel cell is constructed of ceramics, so stack construction is simple, power density is very high, and there are no corrosion problems. The object of this study is to develop various composing material for SOFC generation system, and to test unit cell performance manufactured. So we try to present a guidance for developing mass power generation system. We concentrated on development of manufacturing process for cathode, anode and electrolyte.

Lifting the geometric frustration through a monoclinic distortion in “114” YBaFe4O7.0: Magnetism and transport

International Nuclear Information System (INIS)

Duffort, V.; Sarkar, T.; Caignaert, V.; Pralong, V.; Raveau, B.; Avdeev, M.; Cervellino, A.; Waerenborgh, J.C.; Tsipis, E.V.

2013-01-01

The possibility to lift the geometric frustration in the “114” stoichiomeric tetragonal oxide YBaFe 4 O 7.0 by decreasing the temperature has been investigated using neutron and synchrotron powder diffraction techniques. Besides the structural transition from tetragonal to monoclinic symmetry that appears at T S =180 K, a magnetic transition is observed below T N =95 K. The latter corresponds to a lifting of the 3D geometric frustration toward an antiferromagnetic long range ordering, never observed to date in a cubic based “114’” oxide. The magnetic structure, characterized by the propagation vector k 1 =(0,0,½), shows that one iron Fe2 exhibits a larger magnetic moment than the three others, suggesting a possible charge ordering according to the formula YBaFe 3+ Fe 3 2+ O 7.0 . The magnetic M(T) and χ′(T) curves, in agreement with neutron data, confirm the structural and magnetic transitions and evidence the coexistence of residual magnetic frustration. Moreover, the transport measurements show a resistive transition from a thermally activated conduction mechanism to a variable range hopping mechanism at T S =180 K, with a significant increase of the dependence of the resistivity vs. temperature. Mössbauer spectroscopy clearly evidences a change in the electronic configuration of the iron framework at the structural transition as well as coexistence of several oxidation states. The role of barium underbonding in these transitions is discussed. - Graphical abstract: Atomic displacements at the tetragonal-monoclinic transition in YBaFe 4 O 7 . Display Omitted - Highlights: • The structural and magnetic phase transitions of YBaFe 4 O 7 were studied below room temperature. • The tetragonal to monoclinic transition, characterized by NPD and SXRD, was studied using mode crystallography approach. • Monoclinic distortion allows the lifting of the geometrical frustration on the iron sublattice, leading to AF order at T=95 K

Identification of monoclinic calcium pyrophosphate dihydrate and hydroxyapatite in human sclera using Raman microspectroscopy

DEFF Research Database (Denmark)

Chen, Ko-Hua; Li, Mei-Jane; Cheng, Wen-Ting

2009-01-01

Raman microspectroscopy was first used to determine the composition of a calcified plaque located at the pterygium-excision site of a 51-year-old female patient's left nasal sclera after surgery. It was unexpectedly found that the Raman spectrum of the calcified sample at 1149, 1108, 1049, 756, 5...... to the characteristic peak at 958/cm of hydroxyapatite (HA). This is the first study to report the spectral biodiagnosis of both monoclinic CPPD and HA co-deposited in the calcified plaque of a patient with sclera dystrophic calcification using Raman microspectroscopy....

X-ray diffraction study of WO{sub 3} at high pressure

Energy Technology Data Exchange (ETDEWEB)

Bouvier, P. [ESRF, Grenoble (France); Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France); Crichton, W.A. [ESRF, Grenoble (France); Boulova, M. [Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France); Chemistry Department, Moscow State University, Moscow (Russian Federation); Lucazeau, G. [Laboratoire d' Electrochimie et de Physico-Chimie des Materiaux et des Interfaces UMR 5631 CNRS-INPG, St. Martin d' Heres (France)

2002-07-08

The high-pressure behaviour of microcrystalline tungsten oxide (WO{sub 3}) has been investigated with angle-dispersive synchrotron x-ray powder diffraction in a diamond anvil cell up to 40 GPa at room temperature. Up to 21 GPa, the pressure dependence of the volume of the monoclinic high-pressure (P2{sub 1}/c) phase is described by a third-order Birch-Murnaghan equation of state with parameters V{sub 0}=210.9(7)A{sup 3}, K{sub T}=27(2)GP a and K'=9.4(5). At 24 GPa, a first-order phase transition occurs with an approximate {delta} V of 7.4% to a monoclinic P2{sub 1}/a unit cell with a=6.1669(8)A, b=4.5758(6)A, c=5.3159(6)A, {beta}=101.440(9) deg. A second transition is observed at pressures higher than 31 GPa with an approximate {delta} V of 12% to a phase described by a third monoclinic unit cell, with a=10.3633(22)A, b=3.9065(8)A, c=9.3459(18)A and {beta}=98.539(14) deg. (author)

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

Energy Technology Data Exchange (ETDEWEB)

Platt, P., E-mail: Philip.Platt@manchester.ac.uk [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Frankel, P. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom); Gass, M.; Howells, R. [AMEC, Walton House, Faraday Street, Birchwood Park, Risley, Warrington WA3 6GA (United Kingdom); Preuss, M. [University of Manchester, School of Materials, Materials Performance Centre, Manchester M13 9PL (United Kingdom)

2014-11-15

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

Science.gov (United States)

Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

2014-11-01

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal-oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations.

Finite element analysis of the tetragonal to monoclinic phase transformation during oxidation of zirconium alloys

International Nuclear Information System (INIS)

Platt, P.; Frankel, P.; Gass, M.; Howells, R.; Preuss, M.

2014-01-01

Corrosion is a key limiting factor in the degradation of zirconium alloys in light water reactors. Developing a mechanistic understanding of the corrosion process offers a route towards improving safety and efficiency as demand increases for higher burn-up of fuel. Oxides formed on zirconium alloys are composed of both monoclinic and meta-stable tetragonal phases, and are subject to a number of potential mechanical degradation mechanisms. The work presented investigates the link between the tetragonal to monoclinic oxide phase transformation and degradation of the protective character of the oxide layer. To achieve this, Abaqus finite element analysis of the oxide phase transformation has been carried out. Study of the change in transformation strain energy shows how relaxation of oxidation induced stress and fast fracture at the metal–oxide interface could destabilise the tetragonal phase. Central to this is the identification of the transformation variant most likely to form, and understanding why twinning of the transformed grain is likely to occur. Development of transformation strain tensors and analysis of the strain components allows some separation of dilatation and shear effects. Maximum principal stress is used as an indication of fracture in the surrounding oxide layer. Study of the stress distributions shows the way oxide fracture is likely to occur and the differing effects of dilatation and shape change. Comparison with literature provides qualitative validation of the finite element simulations

Determination of Stress Coefficient Terms in Cracked Solids for Monoclinic Materials with Plane Symmetry at x3 = 0

Science.gov (United States)

Yuan, F. G.

1998-01-01

Determination of all the coefficients in the crack tip field expansion for monoclinic materials under two-dimensional deformation is presented in this report. For monoclinic materials with a plane of material symmetry at x(sub 3) = 0, the in-plane deformation is decoupled from the anti-plane deformation. In the case of in-plane deformation, utilizing conservation laws of elasticity and Betti's reciprocal theorem, together with selected auxiliary fields, T-stress and third-order stress coefficients near the crack tip are evaluated first from path-independent line integrals. To determine the T-stress terms using the J-integral and Betti's reciprocal work theorem, auxiliary fields under a concentrated force and moment acting at the crack tip are used respectively. Through the use of Stroh formalism in anisotropic elasticity, analytical expressions for all the coefficients including the stress intensity factors are derived in a compact form that has surprisingly simple structure in terms of the Barnett-Lothe tensors, L. The solution forms for degenerated materials, orthotropic, and isotropic materials are presented.

Magnetic ordering in the monoclinic structure of Nd5Si1.45Ge2.55 and Pr5Si1.5Ge2.5 studied by means of neutron powder diffraction

International Nuclear Information System (INIS)

Magen, C; Ritter, C; Morellon, L; Algarabel, P A; Ibarra, M R

2004-01-01

The compounds Nd 5 Si 1.45 Ge 2.55 and Pr 5 Si 1.5 Ge 2.5 have been investigated by means of magnetization measurements and neutron powder diffraction techniques. These alloys present a room-temperature monoclinic Gd 5 Si 2 Ge 2 -type crystallographic structure and, on cooling, both systems order ferromagnetically, at T C = 56 and 32 K, respectively, from a high-temperature paramagnetic to a low-temperature complex canted ferromagnetic state. The monoclinic crystallographic structure remains unchanged upon cooling down to 4 K, demonstrating the existence of a monoclinic ferromagnetic phase, and the possibility of a full decoupling of magnetic and crystallographic degrees of freedom in the 5:4 lanthanide intermetallic compounds

Electron diffraction and resistivity measurements on the one-dimensional orthorhombic and monoclinic structures of TaS3

International Nuclear Information System (INIS)

Roucau, C.; Ayroles, R.; Monceau, P.

1980-01-01

Electron diffraction patterns are obtained of the orthorhombic and monoclinic structures of TaS 3 . For the orthorhombic structure one set of superlattice spots is observed at (l+-0.5)a*, (m+-0.125)b*, (n+-0.25)c* below 210 K. For the monoclinic structure two sets of superlattice spots are observed, the first one at la*, (m+-0.253)b*, nc* below 240 K, the second one at (l+-0.5)a*, (m+-0.245)b*, (n+-0.5)c* below 160 K. Diffuse scattering lines are present for the two structures. Resistivity measurements are performed on crystals with the two structures which show strong increase of the resistivity indicating metal-semiconducting transitions at the same temperatures where the superlattice spots appear. These transitions are interpreted as successive Peierls transitions on the different types of chains of TaS 3 . Also electron diffraction patterns are shown of NbSe 3 at very low temperatures where the two charge density waves that occur at 145 and 59 K are formed. A comparison is given between TaS 3 and NbSe 3 . (author)

Synthesis and characterization of monoclinic KGd(WO4)2 particles for non-cubic transparent ceramics

Science.gov (United States)

Thangaraju, D.; Durairajan, A.; Balaji, D.; Moorthy Babu, S.

2013-02-01

Monoclinic KGd(WO4)2 (KGW) particles were synthesized using polymeric metal complex sol-gel synthesis method. The derived particles were made as colloidal suspension form for better rotation of particles to have optimum response for applied magnetic field. The KGW fine particle suspension was prepared using electrostatic repulsion by electrolyte polymer. Prepared suspension was kept at 2 T and particles were settled using electrophoretic sedimentation using pH adjustment. The derived sediment was dried at 100 °C and the properties were characterized using XRD.

Chemical and Hydrostatic Pressure in Natrolites: Pressure Induced Hydration of an Aluminogermanate Natrolite

International Nuclear Information System (INIS)

Lee, Y.; Kao, C.; Seoung, D.H.; Bai, J.; Kao, C.C.; Parise, J.B.; Vogt, T.

2010-01-01

The ambient structure and pressure-induced structural changes of a synthetic sodium aluminogermanate with a natrolite (NAT) framework topology (Na-AlGe-NAT) were characterized by using Rietveld refinements of high-resolution synchrotron X-ray powder diffraction data at ambient and high pressures. Unlike a previously established model for Na 8 Al 8 Ge 12 O 40 · 8H 2 O based on a single-crystal study, the ambient structure of the Na-AlGe-NAT is found to adopt a monoclinic space group Cc (or Fd) with a ca. 6% expanded unit cell. The refined ambient structure of Na 8 Al 8 Ge 12 O 40 · 12H 2 O indicates an increased water content of 50%, compared to the single-crystal structure. The unit-cell volume and water-content relationships observed between the two Na-AlGe-NAT structures at ambient conditions with 8 and 12 H 2 O respectively seem to mirror the ones found under hydrostatic pressure between the Na 8 Al 8 Ge 12 O 40 · 8H 2 O and the parantrolite phase Na 8 Al 8 Ge 12 O 40 · 12H 2 O. Under hydrostatic pressures mediated by a pore-penetrating alcohol and water mixture, the monoclinic Na-AlGe-NAT exhibits a gradual decrease of the unit-cell volume up to ca. 2.0 GPa, where the unit-cell volume then contracts abruptly by ca. 4.6%. This is in marked contrast to what is observed in the Na-AlSi-NAT and Na-GaSi-NAT systems, where one observes a pressure-induced hydration and volume expansion due to the auxetic nature of the frameworks. Above 2 GPa, the monoclinic phase of Na-AlGe-NAT transforms into a tetragonal structure with the unit-cell composition of Na 8 Al 8 Ge 12 O 40 · 16H 2 O, revealing pressure-induced hydration and a unit cell volume contraction. Unlike in the Na-Al,Si-paranatrolite phase, however, the sodium cations in the Na-AlGe-NAT maintain a 6-fold coordination in the monoclinic structure and only become 7-fold coordinated at higher pressures in the tetragonal structure. When comparing the pressure-induced hydration in the observed natrolite

Comparison of gas membrane separation cascades using conventional separation cell and two-unit separation cells

International Nuclear Information System (INIS)

Ohno, Masayoshi; Morisue, Tetsuo; Ozaki, Osamu; Miyauchi, Terukatsu.

1978-01-01

The adoption of two-unit separation cells in radioactive rare gas membrane separation equipment enhances the separation factor, but increases the required membrane area and compressive power. An analytical economic evaluation was undertaken to compare the conventional separation cell with the two-unit separation cells, adopting as parameters the number of cascade stages, the membrane area and the operating power requirements. This paper describes the models used for evaluating the separation performance and the economics of cascade embodying these different concepts of separation cell taken up for study, and the results obtained for the individual concepts are mutually compared. It proved that, in respect of the number required of cascade stages, of operating power requirements and of the annual expenditure, better performance could always be expected of the two-unit separation cells as compared with the conventional separation cell, at least in the range of parameters adopted in this study. As regards the minimum membrane area, the conventional separation cell and the series-type separation cell yielded almost the same values, with the parallel-type separation cell falling somewhat behind. (auth.)

Mechanical behavior of regular open-cell porous biomaterials made of diamond lattice unit cells.

Science.gov (United States)

Ahmadi, S M; Campoli, G; Amin Yavari, S; Sajadi, B; Wauthle, R; Schrooten, J; Weinans, H; Zadpoor, A A

2014-06-01

Cellular structures with highly controlled micro-architectures are promising materials for orthopedic applications that require bone-substituting biomaterials or implants. The availability of additive manufacturing techniques has enabled manufacturing of biomaterials made of one or multiple types of unit cells. The diamond lattice unit cell is one of the relatively new types of unit cells that are used in manufacturing of regular porous biomaterials. As opposed to many other types of unit cells, there is currently no analytical solution that could be used for prediction of the mechanical properties of cellular structures made of the diamond lattice unit cells. In this paper, we present new analytical solutions and closed-form relationships for predicting the elastic modulus, Poisson׳s ratio, critical buckling load, and yield (plateau) stress of cellular structures made of the diamond lattice unit cell. The mechanical properties predicted using the analytical solutions are compared with those obtained using finite element models. A number of solid and porous titanium (Ti6Al4V) specimens were manufactured using selective laser melting. A series of experiments were then performed to determine the mechanical properties of the matrix material and cellular structures. The experimentally measured mechanical properties were compared with those obtained using analytical solutions and finite element (FE) models. It has been shown that, for small apparent density values, the mechanical properties obtained using analytical and numerical solutions are in agreement with each other and with experimental observations. The properties estimated using an analytical solution based on the Euler-Bernoulli theory markedly deviated from experimental results for large apparent density values. The mechanical properties estimated using FE models and another analytical solution based on the Timoshenko beam theory better matched the experimental observations. Copyright © 2014 Elsevier Ltd

Band-to-band transitions, selection rules, effective mass, and excitonic contributions in monoclinic β -Ga2O3

Science.gov (United States)

Mock, Alyssa; Korlacki, Rafał; Briley, Chad; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

2017-12-01

We employ an eigenpolarization model including the description of direction dependent excitonic effects for rendering critical point structures within the dielectric function tensor of monoclinic β -Ga2O3 yielding a comprehensive analysis of generalized ellipsometry data obtained from 0.75-9 eV. The eigenpolarization model permits complete description of the dielectric response. We obtain, for single-electron and excitonic band-to-band transitions, anisotropic critical point model parameters including their polarization vectors within the monoclinic lattice. We compare our experimental analysis with results from density functional theory calculations performed using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional. We present and discuss the order of the fundamental direct band-to-band transitions and their polarization selection rules, the electron and hole effective mass parameters for the three lowest band-to-band transitions, and their excitonic contributions. We find that the effective masses for holes are highly anisotropic and correlate with the selection rules for the fundamental band-to-band transitions. The observed transitions are polarized close to the direction of the lowest hole effective mass for the valence band participating in the transition.

Monoclinic phase transformation and mechanical durability of zirconia ceramic after fatigue and autoclave aging.

Science.gov (United States)

Mota, Yasmine A; Cotes, Caroline; Carvalho, Rodrigo F; Machado, João P B; Leite, Fabíola P P; Souza, Rodrigo O A; Özcan, Mutlu

2017-10-01

This study evaluated the influence of two aging procedures on the biaxial flexural strength of yttria-stabilized tetragonal zirconia ceramics. Disc-shaped zirconia specimens and (ZE: E.max ZirCAD, Ivoclar; ZT: Zirkon Translucent, Zirkonzahn) (N = 80) (∅:12 mm; thickness:1.2 mm, ISO 6872) were prepared and randomly divided into four groups (n = 10 per group) according to the aging procedures: C: Control, no aging; M: mechanical cycling (2 × 10 6 cycles/3.8 Hz/200 N); AUT: Aging in autoclave at 134°C, 2 bar for 24 h; AUT + M: Autoclave aging followed by mechanical cycling. After aging, the transformed monoclinic zirconia (%) were evaluated using X-ray diffraction and surface roughness was measured using atomic force microscopy. The average grain size was measured by scanning electron microscopy and the specimens were submitted to biaxial flexural strength testing (1 mm/min, 1000 kgf in water). Data (MPa) were statistically analyzed using 2-way analysis of variance and Tukey's test (α = 0.05). Aging procedures significantly affected (p = 0.000) the flexural strength data but the effect of zirconia type was not significant (p = 0.657). AUT ZT (936.4 ± 120.9 b ) and AUT + M ZE (867.2 ± 49.3 b ) groups presented significantly higher values (p autoclave aging alone or with mechanical aging increased the flexure strength but also induced higher transformation from tetragonal to monoclinic phase in both zirconia materials tested. © 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 105B: 1972-1977, 2017. © 2016 Wiley Periodicals, Inc.

Growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder

Energy Technology Data Exchange (ETDEWEB)

Kuo, Chih-Wei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Kuen-Chan [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Yen, Feng-Lin, E-mail: flyen@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Shen, Yun-Hwei [Department of Resources Engineering, National Cheng Kung University, 1 Ta-Hsueh Road, Tainan 70101, Taiwan (China); Lee, Huey-Er [Department of Dentistry, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Department of Dentistry, Kaohsiung Medical University, Chung Ho Memorial Hospital, 100 Tzyou 1st Road, Kaohsiung 807, Taiwan (China); Wen, Shaw-Bing [General Education Center, Meiho Institute of Technology, 23 Pingguang Road, Neipu, Pingtung 91202, Taiwan (China); Wang, Moo-Chin, E-mail: mcwang@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, 100 Shih-Chuan 1st Road, Kaohsiung 807, Taiwan (China); Stack, Margaret Mary [Department of Mechanical and Aerospace Engineering, University of Strathclyde, 75 Montrose Street, Glasgow (United Kingdom)

2014-04-01

Highlights: • The crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2}. • Growth kinetics of t-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ). • Growth kinetics of m-ZrO{sub 2} in the 3Y-PSZ precursor powder is described as: D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ). - Abstract: The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallites in 3 mol% yttria partially stabilized ZrO{sub 2} (3Y-PSZ) precursor powder has been investigated using X-ray diffraction (XRD), Brunauer–Emmett–Teller (BET) specific surface area analysis, transmission electron microscopy (TEM) and high resolution TEM (HRTEM). After calcination of the 3Y-PSZ precursor powder between 773 and 1073 K for 2 h, the crystalline structures were composed of tetragonal and monoclinic ZrO{sub 2} as the primary and secondary phases, respectively. When the 3Y-PSZ precursor powder was calcined at 773 K for 2 h, the BET specific surface area was 97.13 m{sup 2}/g, which is equivalent to a particle size of 10.30 nm. The crystallite sizes determined via XRD and BET agreed well, indicating that the powder was virtually non-agglomerated. The growth kinetics of tetragonal and monoclinic ZrO{sub 2} crystallite isothermal growth in the 3Y-PSZ precursor powder are described by: D{sub te}{sup 2}=(4.57±0.55)t{sup 0.12±0.02}exp(-((24.79±0.38)×10{sup 3})/(RT) ) and D{sub m}{sup 2}=(4.40±1.63)t{sup 0.17±0.08}exp(-((66.47±3.97)×10{sup 3})/(RT) ), respectively, for 773K≤T≤1073K. D{sub te} and D{sub m} denote the crystallite size of tetragonal and monoclinic ZrO{sub 2} at time t and temperature T, respectively.

On the structure of rare earth periodates of LnIO5x4H2O (Ln=Pr-Lu, Y)

International Nuclear Information System (INIS)

Shamraj, N.B.; Varfolomeev, M.B.; Saf'yanov, Yu.N.; Kuz'min, Eh.A.; Ilyukhin, V.V.; AN SSSR, Moscow. Inst. Kristallografii)

1977-01-01

The crystal structure of three representatives of an isotypic series of monoclinic periodates of rare earth elements in the series from Pr to Lu and Y was deciphered. The monoclinic cell for all LnIO 5 x4H 2 O contains Z=4 formula units. The architectural motif consists in layers of octahedra of IO 4 (OH) 2 and polyhedra of LnO 5 (H 2 O 3 ) parallel to the (100) plane. Adhesion between the layers is achieved through H-bonds

Unusually large unit cell of lipid bicontinuous cubic phase: towards nature's length scales

Science.gov (United States)

Kim, Hojun; Leal, Cecilia

Lipid bicontinuous cubic phases are of great interest for drug delivery, protein crystallization, biosensing, and templates for directing hard material assembly. Structural modulations of lipid mesophases regarding phase identity and unit cell size are often necessary to augment loading and gain pore size control. One important example is the need for unit cells large enough to guide the crystallization of bigger proteins without distortion of the templating phase. In nature, bicontinuous cubic constructs achieve unit cell dimensions as high as 300 nm. However, the largest unit cell of lipid mesophases synthesized in the lab is an order of magnitude lower. In fact, it has been predicted theoretically that lipid bicontinuous cubic phases of unit cell dimensions exceeding 30 nm could not exist, as high membrane fluctuations would damp liquid crystalline order. Here we report non-equilibrium assembly methods of synthesizing metastable bicontinuous cubic phases with unit cell dimensions as high as 70 nm. The phases are stable for very long periods and become increasingly ordered as time goes by without changes to unit cell dimensions. We acknowledge the funding source as a NIH.

Advanced fuel cell development in the United States

International Nuclear Information System (INIS)

Ackerman, J.P.

1984-01-01

Both molten carbonate and solid oxide fuel cells are being developed in the United States to complement and/or supplant phosphoric acid cells for commercial and utility use. This paper described the two technologies and the programs for their development

Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

Science.gov (United States)

Mytsyk, Bogdan; Demyanyshyn, Natalya; Erba, Alessandro; Shut, Viktor; Mozzharov, Sergey; Kost, Yaroslav; Mys, Oksana; Vlokh, Rostyslav

2017-12-01

For the first time, to the best of our knowledge, we have experimentally determined all of the components of the piezo-optic tensor for monoclinic crystals. This has been implemented on a specific example of triglycine sulfate crystals. Based on the results obtained, the complete elasto-optic tensor has been calculated. Acousto-optic figures of merit (AOFMs) have been estimated for the case of acousto-optic interaction occurring in the principal planes of the optical indicatrix ellipsoid and for geometries in which the highest elasto-optic coefficients are involved as effective parameters. It has been found that the highest AOFM value is equal to 6.8×10 -15   s 3 /kg for the case of isotropic acousto-optic interaction with quasi-longitudinal acoustic waves in the principal planes. This AOFM is higher than the corresponding values typical for canonic acousto-optic materials, which are transparent in the deep ultraviolet spectral range.

Growth of potassium niobate micro-hexagonal tablets with monoclinic phase and its excellent piezoelectric property

Science.gov (United States)

Chen, Zhong; Huang, Jingyun; Wang, Ye; Yang, Yefeng; Wu, Yongjun; Ye, Zhizhen

2012-09-01

Potassium niobate micro-hexagonal tablets were synthesized through hydrothermal reaction with KOH, H2O and Nb2O5 as source materials by using a polycrystalline Al2O3 as substrate. X-ray diffraction, Raman spectra and selected area electron diffraction analysis results indicated that the tablets exhibit monoclinic phase structure and are highly crystallized. Meanwhile, piezoelectric property of the micro-hexagonal tablets was investigated. The as-synthesized tablets exhibit excellent piezoactivities in the experiments, and an effective piezoelectric coefficient of around 80 pm/V was obtained. The tablets have huge potential applications in micro/nano-integrated piezoelectric and optical devices.

Analysis of long-time operation of micro-cogeneration unit with fuel cell

Directory of Open Access Journals (Sweden)

Patsch Marek

2015-01-01

Full Text Available Micro-cogeneration is cogeneration with small performance, with maximal electric power up to 50 kWe. On the present, there are available small micro-cogeneration units with small electric performance, about 1 kWe, which are usable also in single family houses or flats. These micro-cogeneration units operate on principle of conventional combustion engine, Stirling engine, steam engine or fuel cell. Micro-cogeneration units with fuel cells are new progressive developing type of units for single family houses. Fuel cell is electrochemical device which by oxidation-reduction reaction turn directly chemical energy of fuel to electric power, secondary products are pure water and thermal energy. The aim of paper is measuring and evaluation of operation parameters of micro-cogeneration unit with fuel cell which uses natural gas as a fuel.

Photo-, thermo- and optically stimulated luminescence of monoclinic zirconia

Energy Technology Data Exchange (ETDEWEB)

Kiisk, Valter, E-mail: valter.kiisk@ut.ee [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Puust, Laurits; Utt, Kathriin; Maaroos, Aarne; Mändar, Hugo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia); Viviani, Erica; Piccinelli, Fabio [Department of Biotechnology, University of Verona, Strada Le Grazie 15, 37134 Verona (Italy); Saar, Rando; Joost, Urmas; Sildos, Ilmo [Institute of Physics, University of Tartu, Ravila 14c, 50411 Tartu (Estonia)

2016-06-15

We carried out a careful photoluminescence (PL) and thermoluminescence (TL) characterization of nominally pure monoclinic ZrO{sub 2} nanopowders subject to oxidative vs reductive annealing (up to 1450 °C). The two kinds of studied zirconia (sol-gel-prepared vs commercial powder) exhibited virtually identical 490 nm PL emission band and 280 nm PL excitation band with slight, but clearly detectable variations in the spectral shape. The TL glow peaks, recorded over the temperature range −100 to 300 °C, showed an interplay depending on the type and treatment of sample. There is a strong evidence that the −35 and 205 °C glow peaks are due to oxygen vacancies whereas the 5 °C glow peak may relate to oxygen interstitials and the 110 °C glow peak to surface defects. Although a number of distinct glow peaks emerge, the material still seems to contain a quasi-continuous distribution of trap depths. In comparison to TL, we also demonstrate effective optically stimulated luminescence (OSL) from this polymorph of ZrO{sub 2} under red and NIR illumination at ~1 W/cm{sup 2}. All traps responsible for the principal TL peaks were also found to be OSL-active, which widens the applied importance of the material.

Effects of microstructure on the elastic properties of selected Ta2O5--Eu2O3 compositions

International Nuclear Information System (INIS)

Malarkey, C.J.

1977-06-01

Elastic properties and internal friction of selected compositions of tantala-doped monoclinic europia were studied at temperatures up to 1500 0 C using the sonic resonance technique. Unit cell parameters between 25C and 1000 0 C for monoclinic Eu 2 O 3 were calculated from high temperature x-ray diffractometer data. Large-grained monoclinic specimens having less than 6.0 Ta cation percent substitution exhibited anomalous elastic behavior when thermally cycled. Compositions above this addition level exhibited linear elastic behavior. Internal friction values also varied abnormally with grain size, composition, and temperature. The anomalous behavior was attributed to microcracking caused by thermal expansion anisotropies. The critical grain size was found to be approximately 14 μm. The high temperature diffractometry measurements supported the postulate that the grain coarsening effect associated with sintered monoclinic Eu 2 O 3 is the controlling factor for microcracking

Hydrogen Fuel Cell Performance as Telecommunications Backup Power in the United States

Energy Technology Data Exchange (ETDEWEB)

Kurtz, Jennifer [National Renewable Energy Lab. (NREL), Golden, CO (United States); Saur, Genevieve [National Renewable Energy Lab. (NREL), Golden, CO (United States); Sprik, Sam [National Renewable Energy Lab. (NREL), Golden, CO (United States)

2015-03-01

Working in collaboration with the U.S. Department of Energy (DOE) and industry project partners, the National Renewable Energy Laboratory (NREL) acts as the central data repository for the data collected from real-world operation of fuel cell backup power systems. With American Recovery and Reinvestment Act of 2009 (ARRA) co-funding awarded through DOE's Fuel Cell Technologies Office, more than 1,300 fuel cell units were deployed over a three-plus-year period in stationary, material handling equipment, auxiliary power, and backup power applications. This surpassed a Fuel Cell Technologies Office ARRA objective to spur commercialization of an early market technology by installing 1,000 fuel cell units across several different applications, including backup power. By December 2013, 852 backup power units out of 1,330 fuel cell units deployed were providing backup service, mainly for telecommunications towers. For 136 of the fuel cell backup units, project participants provided detailed operational data to the National Fuel Cell Technology Evaluation Center for analysis by NREL's technology validation team. NREL analyzed operational data collected from these government co-funded demonstration projects to characterize key fuel cell backup power performance metrics, including reliability and operation trends, and to highlight the business case for using fuel cells in these early market applications. NREL's analyses include these critical metrics, along with deployment, U.S. grid outage statistics, and infrastructure operation.

Paleomagnetic and structural evidence for oblique slip in a fault-related fold, Grayback monocline, Colorado

Science.gov (United States)

Tetreault, J.; Jones, C.H.; Erslev, E.; Larson, S.; Hudson, M.; Holdaway, S.

2008-01-01

Significant fold-axis-parallel slip is accommodated in the folded strata of the Grayback monocline, northeastern Front Range, Colorado, without visible large strike-slip displacement on the fold surface. In many cases, oblique-slip deformation is partitioned; fold-axis-normal slip is accommodated within folds, and fold-axis-parallel slip is resolved onto adjacent strike-slip faults. Unlike partitioning strike-parallel slip onto adjacent strike-slip faults, fold-axis-parallel slip has deformed the forelimb of the Grayback monocline. Mean compressive paleostress orientations in the forelimb are deflected 15??-37?? clockwise from the regional paleostress orientation of the northeastern Front Range. Paleomagnetic directions from the Permian Ingleside Formation in the forelimb are rotated 16??-42?? clockwise about a bedding-normal axis relative to the North American Permian reference direction. The paleostress and paleomagnetic rotations increase with the bedding dip angle and decrease along strike toward the fold tip. These measurements allow for 50-120 m of fold-axis-parallel slip within the forelimb, depending on the kinematics of strike-slip shear. This resolved horizontal slip is nearly equal in magnitude to the ???180 m vertical throw across the fold. For 200 m of oblique-slip displacement (120 m of strike slip and 180 m of reverse slip), the true shortening direction across the fold is N90??E, indistinguishable from the regionally inferred direction of N90??E and quite different from the S53??E fold-normal direction. Recognition of this deformational style means that significant amounts of strike slip can be accommodated within folds without axis-parallel surficial faulting. ?? 2008 Geological Society of America.

The fundamental unit of pain is the cell.

Science.gov (United States)

Reichling, David B; Green, Paul G; Levine, Jon D

2013-12-01

The molecular/genetic era has seen the discovery of a staggering number of molecules implicated in pain mechanisms [18,35,61,69,96,133,150,202,224]. This has stimulated pharmaceutical and biotechnology companies to invest billions of dollars to develop drugs that enhance or inhibit the function of many these molecules. Unfortunately this effort has provided a remarkably small return on this investment. Inevitably, transformative progress in this field will require a better understanding of the functional links among the ever-growing ranks of "pain molecules," as well as their links with an even larger number of molecules with which they interact. Importantly, all of these molecules exist side-by-side, within a functional unit, the cell, and its adjacent matrix of extracellular molecules. To paraphrase a recent editorial in Science magazine [223], although we live in the Golden age of Genetics, the fundamental unit of biology is still arguably the cell, and the cell is the critical structural and functional setting in which the function of pain-related molecules must be understood. This review summarizes our current understanding of the nociceptor as a cell-biological unit that responds to a variety of extracellular inputs with a complex and highly organized interaction of signaling molecules. We also discuss the insights that this approach is providing into peripheral mechanisms of chronic pain and sex dependence in pain.

A second monoclinic polymorph of 2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-hy­droxy­imino-N′-[1-(pyridin-2-yl)ethyl­idene]acetohydrazide

Science.gov (United States)

Plutenko, Maxym O.; Lampeka, Rostislav D.; Haukka, Matti; Nordlander, Ebbe

2013-01-01

The title compound, C14H16N6O2, is a second monoclinic polymorph of 2-[1-(3,5-dimeth­yl)pyrazol­yl]-2-hy­droxy­imino-N′-[1-(2-pyrid­yl)ethyl­idene] acetohydrazide, with two crystallographically independent mol­ecules per asymmetric unit. The non-planar mol­ecules are chemically equal having similar geometric parameters. The previously reported polymorph [Plutenko et al. (2012 ▶). Acta Cryst. E68, o3281] was described in space group Cc (Z = 4). The oxime group and the O atom of the amide group are anti with respect to the C—C bond. In the crystal, mol­ecules are connected by N—H⋯N hydrogen bonds into zigzag chains extending along the b axis. PMID:23723911

Optical and magneto-optical properties of the monoclinic phase of the C{sub 70} crystal

Energy Technology Data Exchange (ETDEWEB)

Yaghobi, Mojtaba [Islamic Azad University, Ayatollah Amoli Branch, Amol (Iran, Islamic Republic of); Koohi, Ardavan, E-mail: m.yaghoubi@iauamol.ac.i [Plasma Physics and Nuclear Fusion Research School, Nuclear Science and Technology Research Institute, AEOI, Tehran (Iran, Islamic Republic of)

2010-12-15

Using the Hartree-Fock (HF) single-excitation configuration interaction (CI) model in conjunction with the local field method, the dielectric tensor, birefringence coefficient, circular dichroism, refractive index and effects of spatial dispersion on the dispersion relation for transverse normal polariton waves of the monoclinic phase of the C{sub 70} crystal are calculated. Our results indicate that the anisotropy of the C{sub 70} molecule remains in C{sub 70} solids. Also, our results on the effect of spatial dispersion, compared with the non-dispersive case, indicate that the coupling of the transverse electromagnetic field with the first and second excitonic states is very weak.

Importance of unit cells in accurate evaluation of the characteristics of graphene

Energy Technology Data Exchange (ETDEWEB)

Sabzyan, Hassan; Sadeghpour, Narges [Isfahan Univ. (Iran, Islamic Republic of). Dept. of Chemistry

2016-08-01

Effects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker-Teter-Hutter (GTH) and Troullier-Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing n{sub c}=4-28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above n{sub c}=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

Temperature dependent emission characteristics of monoclinic YBO{sub 3}: Eu{sup 3+}/Tb{sup 3+} phosphor

Energy Technology Data Exchange (ETDEWEB)

Sharma, Suchinder K., E-mail: suchindersharma@gmail.com [AMO-Physics Division, Physical Research Laboratory, Navrangpura, Ahmedabad 380009 (India); Malik, M. Manzar [Department of Physics, Maulana Azad National Institute of Technology (MANIT), Bhopal (India)

2016-05-15

YBO{sub 3}:Eu{sup 3+}/Tb{sup 3+} phosphor samples synthesized by modified combustion method are studied in the present work using powder X-ray diffraction, UV–visible absorption spectroscopy, X-ray excited luminescence spectroscopy and optical parametric oscillator (OPO) based laser excited emission spectroscopy. The temperature dependence of luminescence emission is also studied. The structural analysis suggests that the samples possess monoclinic structure with C2/c space group. The emission maximum was excitation wavelength dependent and prominent emission was observed at 593 nm (241 nm excitation) and 613 nm (300 nm excitation) for YBO{sub 3}:Eu{sup 3+} samples. The prominent magnetic/ electric (593/613 nm) dipole-moment allowed transitions are attributed to the presence of Eu{sup 3+} at different sites. For YBO{sub 3}:Tb{sup 3+} phosphor, 543 nm emission was prominent and had no impact of the cite symmetry. The increase in PL intensity in Eu{sup 3+} doped samples above 225 K is associated with the carrier mobility. An energy level scheme showing the positions of the 4f and 5d energy levels of all divalent and trivalent lanthanide ions relative to the valence and conduction band of the YBO{sub 3} has been constructed opening the possibility of using YBO{sub 3} for other interesting applications. - Highlights: • Synthesis of YBO{sub 3} by modified combustion method using glycine as fuel. • Crystallization in monoclinic phase (rarely investigated). • Eu and Tb doping and investigation of temperature dependent PL. • VRBE diagram generated in YBO{sub 3} to develop new optical materials.

Expression, crystallization and preliminary crystallographic analysis of the extracellular IgV-like domain of the human natural killer cell inhibitory receptor p75/AIRM1.

Science.gov (United States)

Dimasi, Nazzareno; Moretta, Lorenzo; Biassoni, Roberto; Mariuzza, Roy A

2003-10-01

p75/AIRM1 (Siglec-7) is a sialic acid-binding Ig-like lectin recently identified as an inhibitory receptor on natural killer cells. The expression, in vitro folding, circular-dichroism spectroscopy, crystallization and preliminary X-ray characterization of the Ig-V like domain of p75/AIRM1 are reported. X-ray data were collected from a single crystal at 100 K, with a maximum useful diffraction pattern extending to 1.45 A resolution on a synchrotron source. The crystal belongs to a primitive monoclinic space group, with unit-cell parameters a = 32.65, b = 49.72, c = 39.79 A, alpha = gamma = 90, beta = 113 degrees. The systematic absences indicate that the space group is P2(1). Assuming one molecule per asymmetric unit, V(M) (the Matthews coefficient) was calculated to be 1.879 A(3) Da(-1) and the solvent content was estimated to be 32.01%.

Monoclinic MB phase and phase instability in [110] field cooled Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals

Science.gov (United States)

Yao, Jianjun; Cao, Hu; Ge, Wenwei; Li, Jiefang; Viehland, D.

2009-08-01

We report the finding of a monoclinic MB phase in Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 single crystals. High precision x-ray diffraction investigations of [110] field cooled crystals have shown a transformation sequence of cubic(C)→tetragonal(T)→orthorhombic(O)→monoclinic(MB), which is different from that previously reported [A.-E. Renault et al., J. Appl. Phys. 97, 044105 (2005)]. Beginning in the zero-field-cooled condition at 383 K, a rhombohedral (R)→MB→O sequence was observed with increasing field. Coexisting MB and O phases were then found upon removal of field, which fully transformed to MB on cooling to room temperature.

Dielectric function and double absorption onset of monoclinic Cu₂SnS₃

DEFF Research Database (Denmark)

Crovetto, Andrea; Chen, Rongzhen; Ettlinger, Rebecca Bolt

2016-01-01

In this work, we determine experimentally the dielectric function of monoclinic Cu2SnS3 (CTS) by spectroscopic ellipsometry from 0.7 to 5.9 eV. An experimental approach is proposed to overcome the challenges of extracting the dielectric function of Cu2SnS3 when grown on a glass/Mo substrate...... secondary phases, is not needed to explain such an absorption spectrum. Finally, we show that the absorption coefficient of CTS is particularly large in the near-band gap spectral region when compared to similar photovoltaic materials....

Frequency distribution of the reduced unit cells of centred lattices from the Protein Data Bank.

Science.gov (United States)

Swaminathan, Kunchithapadam

2012-03-01

In crystallography, a centred conventional lattice unit cell has its corresponding reduced primitive unit cell. This study presents the frequency distribution of the reduced unit cells of all centred lattice entries of the Protein Data Bank (as of 23 August 2011) in four unit-cell-dimension-based groups and seven interaxial-angle-based subgroups. This frequency distribution is an added layer of support during space-group assignment in new crystals. In addition, some interesting patterns of distribution are discussed as well as how some reduced unit cells could be wrongly accepted as primitive lattices in a different crystal system.

Rhombicuboctahedron unit cell based scaffolds for bone regeneration: geometry optimization with a mechanobiology - driven algorithm.

Science.gov (United States)

Boccaccio, Antonio; Fiorentino, Michele; Uva, Antonio E; Laghetti, Luca N; Monno, Giuseppe

2018-02-01

In a context more and more oriented towards customized medical solutions, we propose a mechanobiology-driven algorithm to determine the optimal geometry of scaffolds for bone regeneration that is the most suited to specific boundary and loading conditions. In spite of the huge number of articles investigating different unit cells for porous biomaterials, no studies are reported in the literature that optimize the geometric parameters of such unit cells based on mechanobiological criteria. Parametric finite element models of scaffolds with rhombicuboctahedron unit cell were developed and incorporated into an optimization algorithm that combines them with a computational mechanobiological model. The algorithm perturbs iteratively the geometry of the unit cell until the best scaffold geometry is identified, i.e. the geometry that allows to maximize the formation of bone. Performances of scaffolds with rhombicuboctahedron unit cell were compared with those of other scaffolds with hexahedron unit cells. We found that scaffolds with rhombicuboctahedron unit cell are particularly suited for supporting medium-low loads, while, for higher loads, scaffolds with hexahedron unit cells are preferable. The proposed algorithm can guide the orthopaedic/surgeon in the choice of the best scaffold to be implanted in a patient-specific anatomic region. Copyright © 2017 Elsevier B.V. All rights reserved.

Anisotropy of laser emission in monoclinic, disordered crystal Nd:LYSO.

Science.gov (United States)

Zhao, Yongguang; Zhuang, Shidong; Xu, Xiaodong; Xu, Jun; Yu, Haohai; Wang, Zhengping; Xu, Xinguang

2014-02-10

Multi-wavelength emissions have been demonstrated in many disordered laser crystals. Improving the emission controllability is crucial for their practical applications. However, it is difficult because the closely adjacent laser components cannot be effectively adjusted by the traditional resonator design. In this paper, the anisotropy of laser emission in a monoclinic, disordered crystal Nd:LuYSiO(5) (Nd:LYSO) is reported for the first time. By selecting crystal orientation, high power laser emission with different wavelengths and polarizations were obtained. For X-cut sample, 1076 nm single-wavelength laser output reached 7.56 W, which will be a useful light source for detecting carbonyl-hemoglobin and nitrite after frequency doubling. For Y- and Z-cut samples, 1076, 1079 nm dual-wavelength laser output reached 10.3 W and 7.61 W, with parallel and orthogonal polarizations, respectively, which are convenient to be used as the generation sources of 0.78 THz wave by type-I or type-II difference frequency. The output characteristic is well explained by a theoretical analysis on the stimulated emission cross-section. The present work reveals that the intrinsic anisotropy in disordered laser crystal can be utilized to elevate the emission controllability. Accordantly, the material's application scopes can be extended.

Structure of bayerite-based lithium-aluminum layered double hydroxides (LDHs): observation of monoclinic symmetry.

Science.gov (United States)

Britto, Sylvia; Kamath, P Vishnu

2009-12-21

The double hydroxides of Li with Al, obtained by the imbibition of Li salts into bayerite and gibbsite-Al(OH)(3), are not different polytypes of the same symmetry but actually crystallize in two different symmetries. The bayerite-derived double hydroxides crystallize with monoclinic symmetry, while the gibbsite-derived hydroxides crystallize with hexagonal symmetry. Successive metal hydroxide layers in the bayerite-derived LDHs are translated by the vector ( approximately -1/3, 0, 1) with respect to each other. The exigency of hydrogen bonding drives the intercalated Cl(-) ion to a site with 2-fold coordination, whereas the intercalated water occupies a site with 6-fold coordination having a pseudotrigonal prismatic symmetry. The nonideal nature of the interlayer sites has implications for the observed selectivity of Li-Al LDHs toward anions of different symmetries.

Learning about the Unit Cell and Crystal Lattice with Computerized Simulations and Games: A Pilot Study

Science.gov (United States)

Luealamai, Sutha; Panijpan, Bhinyo

2012-01-01

The authors have developed a computer-based learning module on the unit cell of various types of crystal. The module has two components: the virtual unit cell (VUC) part and the subsequent unit cell hunter part. The VUC is a virtual reality simulation for students to actively arrive at the unit cell from exploring, from a broad view, the crystal…

Experimental and numerical studies on pressure drop in reverse electrodialysis: Effect of unit cell configuration

Energy Technology Data Exchange (ETDEWEB)

Hong, Sung Kook; Choi, Kyung Soo [Advanced Combustion Laboratory, Korea Institute of Energy Research, Daejeon (Korea, Republic of); Kim, Chan Soo; Hwang, Kyo Sik; Han, Ji Hyung; Kim, Han Ki; Jeong, Nam Jo [Jeju Global Research Center, Korea Institute of Energy Research, Jeju (Korea, Republic of)

2016-11-15

Experimental and numerical studies on pressure drop in Reverse electrodialysis (RED) were performed. In this study, a module with 200 unit cells is considered for the demonstration of bench-scale RED module and two different unit cell configurations are utilized. Pressure drop through the module is measured by varying flow rates. For evaluating the hydrodynamic characteristics in the unit cell, a numerical simulation is also conducted and the simplified method using a porous media model is employed to simulate the channel filled with spacer. Due to the insertion of spacer and narrow channel, great pressure loss occurs along the unit cell. Based on estimated pressure data, high pressure difference between seawater and fresh water channel takes place locally in the unit cell configuration with crossflow direction, leading to a leakage problem through the membrane and finally degradation in the output power. Consequently, it is confirmed that the unit cell configuration is one of the important design parameters in a RED module.

X-ray diffraction study of directionally grown perylene crystallites

DEFF Research Database (Denmark)

Breiby, Dag W.; Lemke, H. T.; Hammershøj, P.

2008-01-01

Using grazing incidence X-ray diffraction, perylene crystallites grown on thin highly oriented poly(tetrafluoroethylene) (PTFE) films on silicon substrates have been investigated. All the perylene crystallites are found to orient with the ab plane of the monoclinic unit cell parallel to the subst......Using grazing incidence X-ray diffraction, perylene crystallites grown on thin highly oriented poly(tetrafluoroethylene) (PTFE) films on silicon substrates have been investigated. All the perylene crystallites are found to orient with the ab plane of the monoclinic unit cell parallel...... to the substrate. The scattering data is interpreted as a trimodal texture of oriented perylene crystallites, induced by interactions between the perylene molecules and the oriented PTFE substrate. Three families of biaxial orientations are seen, with the axes (h = 1, 2, or 3) parallel to the PTFE alignment......, all having the ab-plane parallel to the substrate. About 92% of the scattered intensity corresponds to a population with highly parallel to (PTFE)....

Solid State Structure of Poly(9,9-dinonylfluorene)

DEFF Research Database (Denmark)

Torkkeli, Mika; Galbrecht, Frank; Scherf, Ullrich

2015-01-01

We report on X-ray diffraction and grazing-incidence X-ray diffraction data of poly(9,9-dinonylfluorene) (PF9) in bulk, thin films and in the 1% methylcyclohexane gel. We denote the main crystalline phase as alpha phase and propose that the unit cell is monoclinic (a = 29.31 angstrom, b = 23.......1 angstrom, and c = 16.7 angstrom). Structural analogues to other 9,9-di-n-alkyl-substituted polyfluorenes are discussed in terms of unit cell parameters and backbone geometry....

Raman spectroscopy study of the tetragonal-to-monoclinic transition in zirconium oxide scales and determination of overall oxygen diffusion by nuclear microanalysis of O18

International Nuclear Information System (INIS)

Godlewski, J.; Lambertin, M.; Gros, J.P.; Wadier, J.F.; Weidinger, H.

1991-01-01

This paper reports on two allotropic forms of zirconium oxide, monoclinic and tetragonal that have been identified in the scales formed on zirconium alloys. The transition from tetragonal to monoclinic has been followed by Z-ray measurements and Raman laser spectroscopy. Information on the average content of the tetragonal phase was obtained by X-ray diffraction, whereas Raman laser analyses on tapered sections revealed its distribution through the scale thickness. Oxidation exposures were made in an autoclave, using H 2 O 18 and D 2 O 18 to determine the overall diffusion coefficients. In particular, oxide scales have been studied on Zircaloy-4 with three different precipitate sizes, and on a Zr-1Nb alloy, after exposure in an autoclave for between 3 and 100 days. The specimens were analyzed in detail in the vicinity of the kinetics transition point, where the acceleration of corrosion occurs. Raman spectroscopy analyses enabled the crystallographic nature of the ZrO 2 to be determined. Close to the interface, the tetragonal phase content is about 40%, when after the transition the tetragonal phase is transformed into monoclinic. The O 18 diffusion treatment was carried out in an autoclave at 400 degrees C under pressure on specimens previously oxidized for between 3 and 100 days in natural water vapor pressure. The diffusion profiles were determined by nuclear microanalysis using the O 18 (p, α) → N 15 reaction. Based on these profiles, the volume and grain boundary diffusion coefficients were calculated for each material and for each oxidation time

Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

International Nuclear Information System (INIS)

Araújo-Filho, Adailton A.; Silva, Fábio L.R.; Righi, Ariete; Silva, Mauricélio B. da; Silva, Bruno P.; Caetano, Ewerton W.S.; Freire, Valder N.

2017-01-01

Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully by solid state reaction, and its monoclinic P2 1 /m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E g =3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na 2 Ti 3 O 7 optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were

Evidence for existence of functional monoclinic phase in sodium niobate based solid solution by powder neutron diffraction

Science.gov (United States)

Mishra, S. K.; Jauhari, Mrinal; Mittal, R.; Krishna, P. S. R.; Reddy, V. R.; Chaplot, S. L.

2018-04-01

We have carried out systematic temperature-dependent neutron diffraction measurements in conjunction with dielectric spectroscopy from 6 to 300 K for sodium niobate based compounds (1-x) NaNbO3-xBaTiO3 (NNBTx). The dielectric constant is measured as a function of both temperature and frequency. It shows an anomaly at different temperatures in cooling and heating cycles and exhibits a large thermal hysteresis of ˜150 K for the composition x = 0.03. The dielectric constant is found to be dispersive in nature and suggests a relaxor ferroelectric behavior. In order to explore structural changes as a function of temperature, we analyzed the powder neutron diffraction data for the compositions x = 0.03 and 0.05. Drastic changes are observed in the powder profiles near 2θ ˜ 30.6°, 32.1°, and 34.6° in the diffraction pattern below 200 K during cooling and above 190 K in heating cycles, respectively. The disappearance of superlattice reflection and splitting in main perovskite peaks provide a signature for structural phase transition. We observed stabilization of a monoclinic phase (Cc) at low temperature. This monoclinic phase is believed to provide a flexible polarization rotation and considered to be directly linked to the high performance piezoelectricity in materials. The thermal hysteresis for composition x = 0.03 is larger than that for x = 0.05. This suggests that the addition of BaTiO3 to NaNbO3 suppresses the thermal hysteresis. It is also observed that the structural phase transition temperature decreases upon increasing the dopant concentration.

Using stochastic cell division and death to probe minimal units of cellular replication

Science.gov (United States)

Chib, Savita; Das, Suman; Venkatesan, Soumya; Sai Narain Seshasayee, Aswin; Thattai, Mukund

2018-03-01

The invariant cell initiation mass measured in bacterial growth experiments has been interpreted as a minimal unit of cellular replication. Here we argue that the existence of such minimal units induces a coupling between the rates of stochastic cell division and death. To probe this coupling we tracked live and dead cells in Escherichia coli populations treated with a ribosome-targeting antibiotic. We find that the growth exponent from macroscopic cell growth or decay measurements can be represented as the difference of microscopic first-order cell division and death rates. The boundary between cell growth and decay, at which the number of live cells remains constant over time, occurs at the minimal inhibitory concentration (MIC) of the antibiotic. This state appears macroscopically static but is microscopically dynamic: division and death rates exactly cancel at MIC but each is remarkably high, reaching 60% of the antibiotic-free division rate. A stochastic model of cells as collections of minimal replicating units we term ‘widgets’ reproduces both steady-state and transient features of our experiments. Sub-cellular fluctuations of widget numbers stochastically drive each new daughter cell to one of two alternate fates, division or death. First-order division or death rates emerge as eigenvalues of a stationary Markov process, and can be expressed in terms of the widget’s molecular properties. High division and death rates at MIC arise due to low mean and high relative fluctuations of widget number. Isolating cells at the threshold of irreversible death might allow molecular characterization of this minimal replication unit.

Additively Manufactured Open-Cell Porous Biomaterials Made from Six Different Space-Filling Unit Cells: The Mechanical and Morphological Properties

Directory of Open Access Journals (Sweden)

Seyed Mohammad Ahmadi

2015-04-01

Full Text Available It is known that the mechanical properties of bone-mimicking porous biomaterials are a function of the morphological properties of the porous structure, including the configuration and size of the repeating unit cell from which they are made. However, the literature on this topic is limited, primarily because of the challenge in fabricating porous biomaterials with arbitrarily complex morphological designs. In the present work, we studied the relationship between relative density (RD of porous Ti6Al4V EFI alloy and five compressive properties of the material, namely elastic gradient or modulus (Es20–70, first maximum stress, plateau stress, yield stress, and energy absorption. Porous structures with different RD and six different unit cell configurations (cubic (C, diamond (D, truncated cube (TC, truncated cuboctahedron (TCO, rhombic dodecahedron (RD, and rhombicuboctahedron (RCO were fabricated using selective laser melting. Each of the compressive properties increased with increase in RD, the relationship being of a power law type. Clear trends were seen in the influence of unit cell configuration and porosity on each of the compressive properties. For example, in terms of Es20–70, the structures may be divided into two groups: those that are stiff (comprising those made using C, TC, TCO, and RCO unit cell and those that are compliant (comprising those made using D and RD unit cell.

Empirical Derivation of Correction Factors for Human Spiral Ganglion Cell Nucleus and Nucleolus Count Units.

Science.gov (United States)

Robert, Mark E; Linthicum, Fred H

2016-01-01

Profile count method for estimating cell number in sectioned tissue applies a correction factor for double count (resulting from transection during sectioning) of count units selected to represent the cell. For human spiral ganglion cell counts, we attempted to address apparent confusion between published correction factors for nucleus and nucleolus count units that are identical despite the role of count unit diameter in a commonly used correction factor formula. We examined a portion of human cochlea to empirically derive correction factors for the 2 count units, using 3-dimensional reconstruction software to identify double counts. The Neurotology and House Histological Temporal Bone Laboratory at University of California at Los Angeles. Using a fully sectioned and stained human temporal bone, we identified and generated digital images of sections of the modiolar region of the lower first turn of cochlea, identified count units with a light microscope, labeled them on corresponding digital sections, and used 3-dimensional reconstruction software to identify double-counted count units. For 25 consecutive sections, we determined that double-count correction factors for nucleus count unit (0.91) and nucleolus count unit (0.92) matched the published factors. We discovered that nuclei and, therefore, spiral ganglion cells were undercounted by 6.3% when using nucleolus count units. We determined that correction factors for count units must include an element for undercounting spiral ganglion cells as well as the double-count element. We recommend a correction factor of 0.91 for the nucleus count unit and 0.98 for the nucleolus count unit when using 20-µm sections. © American Academy of Otolaryngology—Head and Neck Surgery Foundation 2015.

Crystallization and preliminary X-ray crystallographic analysis of the rhesus macaque MHC class I molecule Mamu-B*17 complexed with an immunodominant SIVmac239 Env epitope

International Nuclear Information System (INIS)

Gao, Feng; Bao, Jinku

2013-01-01

A primitive monoclinic crystal of the rhesus macaque MHC class I molecule Mamu-B*17 complexed with an SIVmac239 Env peptide was obtained and belonged to space group P2, with unit-cell parameters a = 68.3, b = 45.0, c = 81.5 Å, β = 96.5°. The crystal diffracted to 2.55 Å resolution. Long-term nonprogression during simian immunodeficiency virus (SIV) infection has been strongly associated with the major histocompatibility complex (MHC) class I allele Mamu-B*17. Here, a complex of rhesus macaque Mamu-B*17 with rhesus macaque β 2 -microglobulin (β 2 m) and an immunodominant peptide (SIVmac239 Env241–251; LRCNDTNYSGF; Env LF11) derived from the SIV Env protein was crystallized by the hanging-drop method using PEG 3350 as a precipitating agent. The crystals belonged to the primitive monoclinic space group P2, with unit-cell parameters a = 68.3, b = 45.0, c = 81.5 Å, β = 96.5°. Assuming the presence of one molecule in the asymmetric unit, the Matthews coefficient and solvent content were calculated to be 2.96 Å 3 Da −1 and 58.5%, respectively

Energetic Materials for Bio-Agent Destruction

Science.gov (United States)

2017-03-01

Hf° c [kJ g−1] P d [GPa] vDe [m s−1] ISf[J] 1a 55 305.2g 1.9 -3.5 16.58 6661 >40 2a 67 307.2 1.83 -2.96 17.82 6908 >40i 3a 73 343.5 1.94...921.7 Temperature 150(2) K Wavelength 0.71073 Å Crystal system Monoclinic Space group P21/m Unit cell dimensions a = 9.489(2) Å α...refinement for 10b. Empirical formula C9H24I6N2 Formula weight 921.7 Temperature 150(2) K Wavelength 0.71073 Å Crystal system Monoclinic Space

Thermodynamics of the tetragonal to monoclinic phase transformation in constrained zirconia microcrystals

International Nuclear Information System (INIS)

Garvie, R.C.; Swain, M.V.

1985-01-01

End-point thermodynamic analyses were made of the tetragonal to monoclinic transformation (t -> m) occurring in ZrO 2 precipitates in a Ca-PSZ alloy and particles in Al 2 O 3 -ZrO 2 composites. Calculated plots of the reciprocal critical size for transformation temperature were in excellent agreement with experiment data for both systems. Contributions to the total free energy change included bulk chemical, dilatational and residual shear strain energies and also interfacial energies. The latter term consisted of contributions from the change in the chemical surface free energy, the presence of twin boundaries in the precipitate (particle) - matrix interfacial energy. The major impediment to the transformation was the shear strain energy which could not be reduced sufficiently by twinning alone. The t -> m reaction proceeded spontaneously when the energy barrier was reduced by the response of the particle - matrix interface. The response comprised loss of coherency and grain boundary microcracking for the Ca/PSZ and Al 2 O 3 -ZrO 2 alloys, respectively. These results are in accord with recent suggestions that either a stress-free strain or a free surface is a necessary condition for the initiation of a martensitic transformation. (author)

Novel monoclinic zirconolite in Bi2O3–CuO–Ta2O5 ternary system: Phase equilibria, structural and electrical properties

International Nuclear Information System (INIS)

Tan, K.B.; Chon, M.P.; Khaw, C.C.; Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y.

2014-01-01

Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi 1.92 Cu 0.08 (Cu 0.3 Ta 0.7 ) 2 O 7.06 (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C gb = 6.63 × 10 −9 F cm −1 and a bulk response capacitance, C b = 6.74 × 10 −12 F cm −1 . The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure

Crystallization and preliminary X-ray diffraction analysis of a cold-adapted catalase from Vibrio salmonicida

International Nuclear Information System (INIS)

Riise, Ellen Kristin; Lorentzen, Marit Sjo; Helland, Ronny; Willassen, Nils Peder

2005-01-01

Monoclinic (P2 1 ) crystals of a His-tagged form of V. salmonicida catalase without cofactor diffract X-rays to 1.96 Å. Catalase (EC 1.11.1.6) catalyses the breakdown of hydrogen peroxide to water and molecular oxygen. Recombinant Vibrio salmonicida catalase (VSC) possesses typical cold-adapted features, with higher catalytic efficiency, lower thermal stability and a lower temperature optimum than its mesophilic counterpart from Proteus mirabilis. Crystals of VSC were produced by the hanging-drop vapour-diffusion method using ammonium sulfate as precipitant. The crystals belong to the monoclinic space group P2 1 , with unit-cell parameters a = 98.15, b = 217.76, c = 99.28 Å, β = 110.48°. Data were collected to 1.96 Å and a molecular-replacement solution was found with eight molecules in the asymmetric unit

Crystallization and preliminary X-ray diffraction analysis of a cold-adapted catalase from Vibrio salmonicida

Energy Technology Data Exchange (ETDEWEB)

Riise, Ellen Kristin [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Lorentzen, Marit Sjo [Department of Molecular Biotechnology, Institute of Medical Biology, Faculty of Medicine, University of Tromsø, N-9037 Tromsø (Norway); Helland, Ronny [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Willassen, Nils Peder, E-mail: nilspw@fagmed.uit.no [The Norwegian Structural Biology Centre, Faculty of Science, University of Tromsø, N-9037 Tromsø (Norway); Department of Molecular Biotechnology, Institute of Medical Biology, Faculty of Medicine, University of Tromsø, N-9037 Tromsø (Norway)

2006-01-01

Monoclinic (P2{sub 1}) crystals of a His-tagged form of V. salmonicida catalase without cofactor diffract X-rays to 1.96 Å. Catalase (EC 1.11.1.6) catalyses the breakdown of hydrogen peroxide to water and molecular oxygen. Recombinant Vibrio salmonicida catalase (VSC) possesses typical cold-adapted features, with higher catalytic efficiency, lower thermal stability and a lower temperature optimum than its mesophilic counterpart from Proteus mirabilis. Crystals of VSC were produced by the hanging-drop vapour-diffusion method using ammonium sulfate as precipitant. The crystals belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 98.15, b = 217.76, c = 99.28 Å, β = 110.48°. Data were collected to 1.96 Å and a molecular-replacement solution was found with eight molecules in the asymmetric unit.

Expression, purification and crystallization of the catalytic subunit of protein kinase CK2 from Zea mays

DEFF Research Database (Denmark)

Guerra, B; Niefind, K; Pinna, L A

1998-01-01

The catalytic (alpha) subunit of protein kinase CK2 (CK2alpha) was originally cloned and overexpressed in the Escherichia coli strain pT7-7/BL21(DE3). The protein has been purified to homogeneity and crystallized. The crystals belong to the monoclinic space group C2, they have unit-cell parameter...

Polymer electrolyte fuel cell mini power unit for portable application

Energy Technology Data Exchange (ETDEWEB)

Urbani, F.; Squadrito, G.; Barbera, O.; Giacoppo, G.; Passalacqua, E. [CNR-ITAE, via Salita S. Lucia sopra Contesse n. 5, 98126 S. Lucia, Messina (Italy); Zerbinati, O. [Universita del Piemonte Orientale, Dip. di Scienze dell' Ambiente e della Vita, via Bellini 25/g, 15100 Alessandria (Italy)

2007-06-20

This paper describes the design, realisation and test of a power unit based on a polymer electrolyte fuel cell, operating at room temperature, for portable application. The device is composed of an home made air breathing fuel cell stack, a metal hydride tank for H{sub 2} supply, a dc-dc converter for power output control and a fan for stack cooling. The stack is composed by 10 cells with an active surface of 25 cm{sup 2} and produces a rated power of 15 W at 6 V and 2 A. The stack successfully runs with end-off fed hydrogen without appreciable performance degradation during the time. The final assembled system is able to generate 12 W at 9.5 V, and power a portable DVD player for 3 h in continuous. The power unit has collected about 100 h of operation without maintenance. (author)

Evaluation of the impact of banking umbilical cord blood units with high cell dose for ethnically diverse patients.

Science.gov (United States)

Stritesky, Gretta; Wadsworth, Kimberly; Duffy, Merry; Buck, Kelly; Dehn, Jason

2018-02-01

Umbilical cord blood units provide an important stem cell source for transplantation, particularly for patients of ethnic diversity who may not have suitably matched available, adult-unrelated donors. However, with the cost of cord blood unit acquisition from public banks significantly higher than that for adult-unrelated donors, attention is focused on decreasing cost yet still providing cord blood units to patients in need. Historical practices of banking units with low total nucleated cell counts, including units with approximately 90 × 10 7 total nucleated cells, indicates that most banked cord blood units have much lower total nucleated cell counts than are required for transplant. The objective of this study was to determine the impact on the ability to identify suitable cord blood units for transplantation if the minimum total nucleated cell count for banking were increased from 90 × 10 7 to 124 or 149 × 10 7 . We analyzed ethnically diverse patients (median age, 3 years) who underwent transplantation of a single cord blood unit in 2005 to 2016. A cord blood unit search was evaluated to identify units with equal or greater human leukocyte antigen matching and a greater total nucleated cell count than that of the transplanted cord blood unit (the replacement cord blood unit). If the minimum total nucleated cell count for banking increased to 124 or 149 × 10 7 , then from 75 to 80% of patients would still have at least 1 replacement cord blood unit in the current (2016) cord blood unit inventory. The best replacement cord blood units were often found among cords with the same ethnic background as the patient. The current data suggest that, if the minimum total nucleated cell count were increased for banking, then it would likely lead to an inventory of more desirable cord blood units while having minimal impact on the identification of suitable cord blood units for transplantation. © 2017 AABB.

Production, purification, crystallization and structure determination of H-1 Parvovirus

International Nuclear Information System (INIS)

Halder, Sujata; Nam, Hyun-Joo; Govindasamy, Lakshmanan; Vogel, Michèle; Dinsart, Christiane; Salomé, Nathalie; McKenna, Robert; Agbandje-McKenna, Mavis

2012-01-01

The production, purification, crystallization and crystallographic analysis of H-1 Parvovirus, a gene-therapy vector, are reported. Crystals of H-1 Parvovirus (H-1PV), an antitumor gene-delivery vector, were obtained for DNA-containing capsids and diffracted X-rays to 2.7 Å resolution using synchrotron radiation. The crystals belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 255.4, b = 350.4, c = 271.6 Å, β = 90.34°. The unit cell contained two capsids, with one capsid per crystallographic asymmetric unit. The H-1PV structure has been determined by molecular replacement and is currently being refined

Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

Energy Technology Data Exchange (ETDEWEB)

Araújo-Filho, Adailton A. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Silva, Fábio L.R.; Righi, Ariete [Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 31270-901 (Brazil); Silva, Mauricélio B. da; Silva, Bruno P. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Caetano, Ewerton W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza, CE (Brazil); Freire, Valder N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil)

2017-06-15

Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and

Evidence for monoclinic distortion in the ground state phase of underdoped La_1_._9_5Sr_0_._0_5CuO_4: A single crystal neutron diffraction study

International Nuclear Information System (INIS)

Singh, Anar; Schefer, Jürg; Frontzek, Matthias; Sura, Ravi; Conder, Kazimierz; Sibille, Romain F.; Ceretti, Monica; Paulus, Werner

2016-01-01

The existing controversy about the symmetry of the crystal structure of the ground state of the critical doped La_1_._9_5Sr_0_._0_5CuO_4 has been resolved by analyzing the single crystal neutron diffraction data collected between 5 and 730 K. We observed small but significant intensities for “forbidden” reflections given by extinction rules of the orthorhombic Bmab space group at low temperatures. A careful investigation of neutron diffraction data reveals that the crystal structure of La_1_._9_5Sr_0_._0_5CuO_4 at 5 K is monoclinic with B2/m (2/m 1 1) space group. The monoclinic structure emerges from the orthorhombic structure in a continuous way; however, the structure is stable below ∼120 K which agrees with other observed phenomena. Our results on symmetry changes are crucial for the interpretation of physical properties also in other high temperature superconductors with similar structures.

Modulation of the androgenetic response in diverse skin cell types: the pilosebaceous unit

International Nuclear Information System (INIS)

Zurvarra, F.; Kerner, N.; Hagelin, K.

2009-01-01

Androgens play a central role in diverse morphogenetic processes of the skin. Hair growth and follicular cycle are regulated in part by androgens. Androgens also play a key function, together with other receptors such as the PPARs receptors family, on the proliferation and differentiation of the sebaceous gland that forms part of the pilosebaceous unit and influences hair growth and skin well-being. UV radiation may affect androgens regulation of skin homeostasis. Objectives: to study the modulation of androgenetic response related to UV radiation on the pilosebaceous unit, in two skin conditions: androgenetic alopecia and acne, both affecting skin and constituting major concerns for affected individuals. Methods: primary cultures of cells and established cell lines from the pilosebaceous unit: dermal papillae cells, keratinocytes and sebocytes. Analysis of lipid content, inflammatory response and proliferation of cells under the influence of androgens, PPARs ligands and UVR. Results: sebocytes primary cultures were obtained from human sebaceous glands. Proliferation and differentiation, as well as the expression of proinflammatory molecules (IL-1, TNF alpha, iNOs) and lipogenic enzymes (FASN) under androgens and UV treatment were assessed. The response to androgens under UV exposure was also analyzed in dermal papillae cells in culture. (authors)

In vivo studies of the long-term 51Cr red cell survival of serologically incompatible red cell units

International Nuclear Information System (INIS)

Baldwin, M.L.; Ness, P.M.; Barrasso, C.; Kickler, T.S.; Drew, H.; Tsan, M.F.; Shirey, R.S.

1985-01-01

The long-term survival of serologically incompatible red cell units was measured in five patients with antibodies to high-frequency antigens. Initially, the survival of 1 ml of 51 Cr-labeled incompatible red cells was measured over 1 hour. After demonstrating that the 1-hour survival times were successful (greater than 70%), each patient then received 5 ml of the same 51 Cr-labeled red cells followed by the transfusion of the remainder of the red cell unit. The long-term T 1/2Cr survival for each case was patient 1 (anti-McCa), 15 days; patient 2 (anti-JMH), 12 days; patient 3 (anti-Kna), 31 days; patient 4 (anti-McCa), 12 days; and patient 5 (anti-Hya), 14 days. Each antibody tested in an in vitro homologous macrophage assay showed less than 5 percent phagocytosis. Anti-JMH was the only antibody to react with IgG subclass antisera and was determined to be IgG4. The macrophage assay, IgG subclass testing, and short-term (1 hour, 1 ml) 51 Cr survival studies all indicated that the short-term survival was good. However, only the measurement of long-term survival with transfused units of serologically incompatible red cells was able to determine the actual survival, and clinical significance of the alloantibodies. Determining the actual long-term survival by the method described here can be of importance for patients requiring chronic red cell transfusion

Neutron powder investigation of the tetragonal to monoclinic phase transformation in undoped zirconia

International Nuclear Information System (INIS)

Boysen, H.; Frey, F.

1991-01-01

The tetragonal (t) to monoclinic (m) transformation in pure ZrO 2 was investigated by neutron powder diffraction at temperatures between 1900 K and room temperature. The results of a Rietveld analysis are compared with a previous investigation of the m → t transformation. The t → m transformation takes place near 1200 K (implaying a hysteresis of 300 K) and in a much smaller interval (about 150 K compared with about 600 K in the m → t case). There are no indications of a two-stage process as found for the m → t transformation. The structural parameters of the m phase depend only on temperature while those of the t phase differ at the same temperatures for the forward and reverse transformation. The temperature dependence of the lattice constants suggests an orientational relationship a t parallela m * and c t parallelb m . There are no macrostrains whereas the overall microstrain behaviour is similar in both cases, viz. the large microstrains present in both phases are released within the transformation regime. An analysis of temperature factors and diffuse background suggest dynamical disorder in the t phase and static disorder in the m phase. (orig.)

Relationship between unit cell type and porosity and the fatigue behavior of selective laser melted meta-biomaterials.

Science.gov (United States)

Amin Yavari, S; Ahmadi, S M; Wauthle, R; Pouran, B; Schrooten, J; Weinans, H; Zadpoor, A A

2015-03-01

Meta-materials are structures when their small-scale properties are considered, but behave as materials when their homogenized macroscopic properties are studied. There is an intimate relationship between the design of the small-scale structure and the homogenized properties of such materials. In this article, we studied that relationship for meta-biomaterials that are aimed for biomedical applications, otherwise known as meta-biomaterials. Selective laser melted porous titanium (Ti6Al4V ELI) structures were manufactured based on three different types of repeating unit cells, namely cube, diamond, and truncated cuboctahedron, and with different porosities. The morphological features, static mechanical properties, and fatigue behavior of the porous biomaterials were studied with a focus on their fatigue behavior. It was observed that, in addition to static mechanical properties, the fatigue properties of the porous biomaterials are highly dependent on the type of unit cell as well as on porosity. None of the porous structures based on the cube unit cell failed after 10(6) loading cycles even when the applied stress reached 80% of their yield strengths. For both other unit cells, higher porosities resulted in shorter fatigue lives for the same level of applied stress. When normalized with respect to their yield stresses, the S-N data points of structures with different porosities very well (R(2)>0.8) conformed to one single power law specific to the type of the unit cell. For the same level of normalized applied stress, the truncated cuboctahedron unit cell resulted in a longer fatigue life as compared to the diamond unit cell. In a similar comparison, the fatigue lives of the porous structures based on both truncated cuboctahedron and diamond unit cells were longer than that of the porous structures based on the rhombic dodecahedron unit cell (determined in a previous study). The data presented in this study could serve as a basis for design of porous biomaterials

First principles study of LiAlO2: new dense monoclinic phase under high pressure

Science.gov (United States)

Liu, Guangtao; Liu, Hanyu

2018-03-01

In this work, we have systematically explored the crystal structures of LiAlO2 at high pressures using crystal structure prediction method in combination with the density functional theory calculations. Besides the reported α, β, γ, δ and ɛ-phases, here we propose a new monoclinic ζ-LiAlO2 (C2/m) structure, which becomes thermodynamically and dynamically stable above 27 GPa. It is found that the cation coordination number increases from 4 to 6 under compression. Consisting of the compact {LiO6} and {AlO6} octahedrons, the newly-discovered ζ-phase possesses a very high density. Further electronic calculations show that LiAlO2 is still an insulator up to 60 GPa, and its bandgap increases upon compression. The present study advances our understanding on the crystal structures and high-pressure phase transitions of LiAlO2 that may trigger applications in multiple areas of industry and provoke more related basic science research.

13C NMR Chemical Shifts of the Triclinic and Monoclinic Crystal forms of Valinomycin

International Nuclear Information System (INIS)

Kameda, Tsunenori; McGeorge, Gary; Orendt, Anita M.; Grant, David M.

2004-01-01

Two different crystalline polymorphs of valinomycin, the triclinic and monoclinic forms, have been studied by high resolution, solid state 13 C CP-MAS NMR spectroscopy. Although the two polymorphs of the crystal are remarkably similar, there are distinct differences in the isotropic chemical shifts between the two spectra. For the triclinic form, the carbon chemical shift tensor components for the alpha carbons adjacent to oxygen in the lactic acid and hydroxyisovaleric acid residues and the ester carbonyls of the valine residue were obtained using the FIREMAT experiment. From the measured components, it was found that the behavior of the isotropic chemical shift, δ iso , for valine residue ester carbonyl carbons is predominately influenced by the intermediate component, δ 22 . Additionally it was found that the smallest shift component, δ 33 , for the L-lactic acid (L-Lac) and D-α-hydroxyisovaleric acid (D-Hyi) C α -O carbon was significantly displaced depending upon the nature of individual amino acid residues, and it is the δ 33 component that governs the behavior of δ iso in these alpha carbons

Europium doping in monoclinic KYb(WO{sub 4}){sub 2} crystal

Energy Technology Data Exchange (ETDEWEB)

Loiko, P.A. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Vilejshikova, E.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Mateos, X., E-mail: xavier.mateos@urv.cat [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Serres, J.M. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain); Dunina, E.B.; Kornienko, A.A. [Vitebsk State Technological University, 72 Moskovskaya Ave., Vitebsk 210035 (Belarus); Yumashev, K.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Aguiló, M.; Díaz, F. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona, Spain E-43007 (Spain)

2017-03-15

We report on a detailed spectroscopic study of Eu{sup 3+} ions in the monoclinic KYb(WO{sub 4}){sub 2} crystal. The polarized room and low-temperature absorption spectra are measured. The maximum σ{sub abs} corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.32×10{sup –20} cm{sup 2} at 534.2 nm with a bandwidth of 0.7 nm (for E||N{sub m}). The Stark sub-levels of the excited mulitplets are determined. A Judd-Ofelt analysis is applied to the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal to determine the probability of spontaneous transitions, radiative lifetimes and luminescence branching ratios. Within the strong configuration interaction (SCI) approximation, the intensity parameters are Ω{sub 2}=4.757, Ω{sub 4}=2.295, Ω{sub 6}=1.644 [10{sup –20} cm{sup 2}] and Δ{sub f}=50160 cm{sup –1}. The radiative lifetime of the {sup 5}D{sub 0} state is 351 µs. The maximum stimulated-emission cross-section corresponding to the {sup 7}F{sub 1} → {sup 5}D{sub 1} transition is 1.44×10{sup –20} cm{sup 2} at 703.2 nm (for E||N{sub m}). Under UV excitation, the Eu{sup 3+}:KYb(WO{sub 4}){sub 2} crystal provides intense red photoluminescence with CIE coordinates, x=0.675, y=0.325.

Dielectric Behavior of Low Microwave Loss Unit Cell for All Dielectric Metamaterial

Directory of Open Access Journals (Sweden)

Tianhuan Luo

2015-01-01

Full Text Available With a deep study of the metamaterial, its unit cells have been widely extended from metals to dielectrics. The dielectric based unit cells attract much attention because of the advantage of easy preparation, tunability, and higher frequency response, and so forth. Using the conventional solid state method, we prepared a kind of incipient ferroelectrics (calcium titanate, CaTiO3 with higher microwave permittivity and lower loss, which can be successfully used to construct metamaterials. The temperature and frequency dependence of dielectric constant are also measured under different sintering temperatures. The dielectric spectra showed a slight permittivity decrease with the increase of temperature and exhibited a loss of 0.0005, combined with a higher microwave dielectric constant of ~167 and quality factor Q of 2049. Therefore, CaTiO3 is a kind of versatile and potential metamaterial unit cell. The permittivity of CaTiO3 at higher microwave frequency was also examined in the rectangular waveguide and we got the permittivity of 165, creating a new method to test permittivity at higher microwave frequency.

Temperature dependence of the dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 1.0-8.5 eV

Science.gov (United States)

Sturm, C.; Schmidt-Grund, R.; Zviagin, V.; Grundmann, M.

2017-08-01

The full dielectric tensor of monoclinic Ga2O3 (β-phase) was determined by generalized spectroscopic ellipsometry in the spectral range from 1.0 eV up to 8.5 eV and temperatures in the range from 10 K up to 300 K. By using the oriented dipole approach, the energies and broadenings of the excitonic transitions are determined as a function of the temperature, and the exciton-phonon coupling properties are deduced.

TRICE - A program for reconstructing 3D reciprocal space and determining unit-cell parameters

International Nuclear Information System (INIS)

Zou Xiaodong; Hovmoeller, Anders; Hovmoeller, Sven

2004-01-01

A program system-Trice-for reconstructing the 3D reciprocal lattice from an electron diffraction tilt series is described. The unit-cell parameters can be determined from electron diffraction patterns directly by Trice. The unit cell can be checked and the lattice type and crystal system can be determined from the 3D reciprocal lattice. Trice can be applied to all crystal systems and lattice types

Utilization of transmission probabilities in the calculation of unit-cell by the interface-current method

International Nuclear Information System (INIS)

Queiroz Bogado Leite, S. de.

1989-10-01

A widely used but otherwise physically incorrect assumption in unit-cell calculations by the method of interface currents in cylindrical or spherical geometries, is that of that of isotropic fluxes at the surfaces of the cell annular regions, when computing transmission probabilities. In this work, new interface-current relations are developed without making use of this assumption and the effects on calculated integral parameters are shown for an idealized unit-cell example. (author) [pt

Computer programs for unit-cell determination in electron diffraction experiments

International Nuclear Information System (INIS)

Li, X.Z.

2005-01-01

A set of computer programs for unit-cell determination from an electron diffraction tilt series and pattern indexing has been developed on the basis of several well-established algorithms. In this approach, a reduced direct primitive cell is first determined from experimental data, in the means time, the measurement errors of the tilt angles are checked and minimized. The derived primitive cell is then checked for possible higher lattice symmetry and transformed into a proper conventional cell. Finally a least-squares refinement procedure is adopted to generate optimum lattice parameters on the basis of the lengths of basic reflections in each diffraction pattern and the indices of these reflections. Examples are given to show the usage of the programs

A monoclinic polymorph of (1E,5E)-1,5-bis-(2-hy-droxy-benzyl-idene)thio-carbono-hydrazide.

Science.gov (United States)

Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

2011-08-01

The title compound, C(15)H(14)N(4)O(2)S, is a derivative of thio-ureadihydrazide. In contrast to the previously reported polymorph (ortho-rhom-bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P2(1)/n, Z = 4). The mol-ecule shows non-crystallographic C(2) as well as approximate C(s) symmetry. Intra-molecular bifurcated O-H⋯(N,S) hydrogen bonds, are present. In the crystal, inter-molecular N-H⋯S hydrogen bonds and C-H⋯π contacts connect the mol-ecules into undulating chains along the b axis. The shortest centroid-centroid distance between two aromatic systems is 4.5285 (12) Å.

40 CFR Appendix A to Part 76 - Phase I Affected Coal-Fired Utility Units With Group 1 or Cell Burner Boilers

Science.gov (United States)

2010-07-01

... Units With Group 1 or Cell Burner Boilers A Appendix A to Part 76 Protection of Environment... 1 or Cell Burner Boilers Table 1—Phase I Tangentially Fired Units State Plant Unit Operator ALABAMA... Vertically fired boiler. 2 Arch-fired boiler. Table 3—Phase I Cell Burner Technology Units State Plant Unit...

Oxygen stoichiometry, superconductivity and structure of the Bi-2212 ceramics after thermal treatment in the inert atmosphere

International Nuclear Information System (INIS)

Bratukhin, P.V.; Aksenova, T.D.; Shavkin, S.V.; Komarov, A.O.; Voronkov, S.A.; Mozhaev, A.P.

1993-01-01

A complex study of the stoichiometry and superconducting properties has been performed as well as an X-ray structure analysis of Bi 1.6 Pb 0.4 Sr 2 Ca 1 Cu 2 O x ceramic samples after thermal treatment in the helium atmosphere. Annealing has been found to result in the reduction of the oxygen coefficient followed by the critical temperature rise and the decrease of the unit cell parameters which sharply distinguishes Bi2212 from Y123. Anisotropic widening of diffraction lines due to monoclinic distortions has been detected. Correlations between the monoclinic angle and the critical temperature have been disclosed. Structural changes in Bi2122 are 30-100 times smaller than in the Y123 structure under similar changes in T c

Phase transitions in Rb2UBr6 observed by neutron powder diffraction

International Nuclear Information System (INIS)

Maletka, K.; Ressouche, E.; Tellgren, R.; Delaplane, R.; Szczepaniak, W.; Rycerz, L.; Zablocka-Malecka, M.

1997-01-01

The behaviour of the Rb 2 UBr 6 ionic conductor is studied as a function of the temperature by neutron powder diffraction. The low- room and high temperature structures have been determined. At low temperature range 4.2-80 K the compound crystallizes in a monoclinic unit cell with P2 1 /c space group. Among 80 and 853 K the compound crystallizes in a tetragonal unit cell with space group P4/mnc. At 300 K the lattice constants are; a = b 7,745(1), c = 11.064(1) A. At the temperature range 853-960 K is observed the trigonal phase with P-3m1 space group. Above the phase transitions occurring at 960 K the compound crystallizes in the cubic unit cell with Fm3m space group. (author)

Monoclinic form of (cyanato-κN{2,2′-[ethane-1,2-diylbis(nitrilomethylidyne]diphenolato-κ4O,N,N′,O′}manganese(III

Directory of Open Access Journals (Sweden)

Daopeng Zhang

2010-12-01

Full Text Available The title compound, [Mn(C16H14N2O2(NCO], is a monoclinic polymorph of the previously published orthorhombic form [Lu et al. (2006. Inorg. Chem. 45, 3538–3548]. The MnIII ion is chelated by a tetradentate Schiff base ligand and coordinated by the N atom of a cyanate ligand in a distorted square-pyramidal arrangement. In the crystal, there are short intermolecular Mn...Ophenolate distances of 2.752 (3 Å between pairs of inversion-related molecules.

Crystal and Molecular Structure Studies of Ethyl 4-(4-Hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate and Ethyl 4-(3-Bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate

Directory of Open Access Journals (Sweden)

Badiadka Narayana

2012-08-01

Full Text Available The crystal and molecular structures of the title compounds, ethyl 4-(4-hydroxyphenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (I and ethyl 4-(3-bromophenyl-6-(6-methoxy-2-naphthyl-2-oxocyclohex-3-ene-1-carboxylate (II, are reported and confirmed by single crystal X-ray diffraction data. Compound (I, C26H24O5, crystallizes from a methanol solution in the monoclinic C2/c space group with eight molecules in the unit cell. The unit cell parameters are: a = 25.4114(5 Å, b = 8.47440(10 Å, c = 20.6921(4 Å, β = 108.328(2° and V = 4229.92(13 Å3. Disorder is observed throughout the entire molecule with an occupancy ratio 0.690(2:0.310(2. Compound (II, C26H23O4Br, crystallizes from an ethyl acetate solution in the monoclinic P21/c spacegroup with four molecules in the unit cell. The unit cell parameters are a = 17.8991(9 Å, b = 11.4369(6 Å, c = 10.8507(5 Å, β = 92.428(4° and V = 2219.25(19 Å3. Disorder is observed in the cyclohexenone ring and the carboxylate group with an occupancy ratio 0.830(6:0.170(6. Weak O–H...O (I or C–H...O (II intermolecular interactions are observed which influence crystal packing stability. These chalcone derivative types of molecules are important in their ability to act as activated unsaturated systems in conjugated addition reactions of carbanions in the presence of basic catalysts which exhibit a multitude of biological activities.

A heated vapor cell unit for DAVLL in atomic rubidium

OpenAIRE

McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

2007-01-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D2 transitions in atomic rubidium is described. A 5 cm-long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field...

Automated assembling of single fuel cell units for use in a fuel cell stack

Science.gov (United States)

Jalba, C. K.; Muminovic, A.; Barz, C.; Nasui, V.

2017-05-01

The manufacturing of PEMFC stacks (POLYMER ELEKTROLYT MEMBRAN Fuel Cell) is nowadays still done by hand. Over hundreds of identical single components have to be placed accurate together for the construction of a fuel cell stack. Beside logistic problems, higher total costs and disadvantages in weight the high number of components produce a higher statistic interference because of faulty erection or material defects and summation of manufacturing tolerances. The saving of costs is about 20 - 25 %. Furthermore, the total weight of the fuel cells will be reduced because of a new sealing technology. Overall a one minute cycle time has to be aimed per cell at the manufacturing of these single components. The change of the existing sealing concept to a bonded sealing is one of the important requisites to get an automated manufacturing of single cell units. One of the important steps for an automated gluing process is the checking of the glue application by using of an image processing system. After bonding the single fuel cell the sealing and electrical function can be checked, so that only functional and high qualitative cells can get into further manufacturing processes.

Improved reproducibility of unit-cell parameters in macromolecular cryocrystallography by limiting dehydration during crystal mounting.

Science.gov (United States)

Farley, Christopher; Burks, Geoffry; Siegert, Thomas; Juers, Douglas H

2014-08-01

In macromolecular cryocrystallography unit-cell parameters can have low reproducibility, limiting the effectiveness of combining data sets from multiple crystals and inhibiting the development of defined repeatable cooling protocols. Here, potential sources of unit-cell variation are investigated and crystal dehydration during loop-mounting is found to be an important factor. The amount of water lost by the unit cell depends on the crystal size, the loop size, the ambient relative humidity and the transfer distance to the cooling medium. To limit water loss during crystal mounting, a threefold strategy has been implemented. Firstly, crystal manipulations are performed in a humid environment similar to the humidity of the crystal-growth or soaking solution. Secondly, the looped crystal is transferred to a vial containing a small amount of the crystal soaking solution. Upon loop transfer, the vial is sealed, which allows transport of the crystal at its equilibrated humidity. Thirdly, the crystal loop is directly mounted from the vial into the cold gas stream. This strategy minimizes the exposure of the crystal to relatively low humidity ambient air, improves the reproducibility of low-temperature unit-cell parameters and offers some new approaches to crystal handling and cryoprotection.

Mechanical properties of regular porous biomaterials made from truncated cube repeating unit cells: Analytical solutions and computational models.

Science.gov (United States)

Hedayati, R; Sadighi, M; Mohammadi-Aghdam, M; Zadpoor, A A

2016-03-01

Additive manufacturing (AM) has enabled fabrication of open-cell porous biomaterials based on repeating unit cells. The micro-architecture of the porous biomaterials and, thus, their physical properties could then be precisely controlled. Due to their many favorable properties, porous biomaterials manufactured using AM are considered as promising candidates for bone substitution as well as for several other applications in orthopedic surgery. The mechanical properties of such porous structures including static and fatigue properties are shown to be strongly dependent on the type of the repeating unit cell based on which the porous biomaterial is built. In this paper, we study the mechanical properties of porous biomaterials made from a relatively new unit cell, namely truncated cube. We present analytical solutions that relate the dimensions of the repeating unit cell to the elastic modulus, Poisson's ratio, yield stress, and buckling load of those porous structures. We also performed finite element modeling to predict the mechanical properties of the porous structures. The analytical solution and computational results were found to be in agreement with each other. The mechanical properties estimated using both the analytical and computational techniques were somewhat higher than the experimental data reported in one of our recent studies on selective laser melted Ti-6Al-4V porous biomaterials. In addition to porosity, the elastic modulus and Poisson's ratio of the porous structures were found to be strongly dependent on the ratio of the length of the inclined struts to that of the uninclined (i.e. vertical or horizontal) struts, α, in the truncated cube unit cell. The geometry of the truncated cube unit cell approaches the octahedral and cube unit cells when α respectively approaches zero and infinity. Consistent with those geometrical observations, the analytical solutions presented in this study approached those of the octahedral and cube unit cells when �

Synthesis and Properties of Layered-Structured Mn5O8 Nanorods

DEFF Research Database (Denmark)

Gao, Tao; Norby, Poul; Krumeich, Frank

2010-01-01

Mn5O8 nanorods were prepared by a topotactic conversion of γ-MnOOH nanorod precursors in nitrogen at 400 °C. The as-prepared Mn5O8 nanorods crystallized in a monoclinic structure (space group C2/m) with unit cell dimensions a = 10.3784(2) Å, b = 5.7337(7) Å, c = 4.8668(6) Å, and β = 109.491(6)°, ...

Magnetism of CuCl{sub 2}·2D{sub 2}O and CuCl{sub 2}·2H{sub 2}O, and of CuBr{sub 2}·6H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

DeFotis, G.C., E-mail: gxdefo@wm.edu [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hampton, A.S.; Van Dongen, M.J.; Komatsu, C.H.; Benday, N.S.; Davis, C.M. [Department of Chemistry, College of William and Mary, Williamsburg, VA 23187 (United States); Hays, K.; Wagner, M.J. [Department of Chemistry, George Washington University, Washington, D.C. 20052 (United States)

2017-07-15

Highlights: • CuCl{sub 2}·2D{sub 2}O is examined magnetically and compared with CuCl{sub 2}·2H{sub 2}O. • Slightly lower magnetic characteristic temperatures occur for deuterated dihydrate. • The new compound CuBr{sub 2}·6H{sub 2}O is examined magnetically. • Unexpected relationships appears between magnetic behaviors of CuBr{sub 2}·6H{sub 2}O and CuBr{sub 2}. • Two alternative monoclinic unit cells can account for diffraction data on CuBr{sub 2}·6H{sub 2}O. - Abstract: The magnetic properties of little examined CuCl{sub 2}·2D{sub 2}O are studied and compared with those of CuCl{sub 2}·2H{sub 2}O. New CuBr{sub 2}·6H{sub 2}O is also examined. Susceptibility maxima appear for chlorides at 5.35 and 5.50 K, in the above order, with estimated antiferromagnetic ordering at 4.15 and 4.25 K. Curie-Weiss fits yield g of 2.210 and 2.205, and Weiss θ of −6.0 and −4.7 K, respectively, in χ{sub M} = C/(T − θ). One-dimensional Heisenberg model fits to susceptibilities, including interchain exchange in a mean-field approximation, are performed. Interchain exchange is significant but much weaker than intrachain. The bromide hexahydrate strongly differs magnetically from any chloride hydrate, but exhibits notable similarities and differences compared to previously studied CuBr{sub 2}. A broad susceptibility maximum occurs near 218 K, only 4% lower than for CuBr{sub 2}, but with almost twice the magnitude. Powder X-ray diffraction data for CuBr{sub 2}·6H{sub 2}O may be best accounted for by a monoclinic unit cell that is metrically orthorhombic. The volume per formula unit is consistent with trends in metal ionic radii. However, an alternative monoclinic cell with 5% smaller volume more readily rationalizes the magnetism.

Novel monoclinic zirconolite in Bi{sub 2}O{sub 3}–CuO–Ta{sub 2}O{sub 5} ternary system: Phase equilibria, structural and electrical properties

Energy Technology Data Exchange (ETDEWEB)

Tan, K.B., E-mail: tankb@science.upm.my [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Chon, M.P. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Khaw, C.C. [Department of Mechanical and Material Engineering, Faculty of Engineering and Science, Universiti Tunku Abdul Rahman, 53300 Setapak, Kuala Lumpur (Malaysia); Zainal, Z.; Taufiq Yap, Y.H.; Tan, P.Y. [Department of Chemistry, Faculty of Science, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia)

2014-04-01

Highlights: • Novel BCT monoclinic zirconolite phase was prepared through solid state reaction. • Comprehensive study of reaction mechanism was performed by careful firing control. • Qualitative structural and phase analyses were conducted. • Electrical response in broad range of temperature and frequency was investigated. - Abstract: Synthesis of novel monoclinic zirconolite, Bi{sub 1.92}Cu{sub 0.08}(Cu{sub 0.3}Ta{sub 0.7}){sub 2}O{sub 7.06} (β-BCT) using solid state reaction had been finalised at the firing temperature of 900 °C over 24 h. The X–ray diffraction pattern of β-BCT was fully indexed on a monoclinic symmetry, space group, C2/c with lattice constants, a = 13.1052 (8), b = 7.6749 (5), c = 12.162 (6), α = γ = 90° and β = 101.32° (1), respectively. The reaction mechanism study indicated phase formation was greatly influenced by the reaction between intermediate bismuth tantalate binary phases and CuO at elevated temperatures. β-BCT was thermally stable up to a temperature of 900 °C and contained spherulite grains with sizes ranging from 1 to 14 μm. Electrical properties of this material were characterised over a broad temperature range covering temperatures from 10 K to 874 K. At the temperature of 304 K, two semicircles were discernible in complex Cole–Cole plot showing an insulating grain boundary with C{sub gb} = 6.63 × 10{sup −9} F cm{sup −1} and a bulk response capacitance, C{sub b} = 6.74 × 10{sup −12} F cm{sup −1}. The Power law frequency-dependent ac conductivity of β-BCT was apparent in three frequency regimes; a low–frequency plateau regime, a high-frequency plateau regime and a dispersive regime taking place in the temperature range of 220–576 K. The frequency-dependent ac conductivity of β-BCT with increasing temperature was attributed to the thermal activated electrical conduction mechanism within the structure.

Electrochemical characterization of a polybenzimidazole-based high temperature proton exchange membrane unit cell

DEFF Research Database (Denmark)

Jespersen, Jesper Lebæk; Schaltz, Erik; Kær, Søren Knudsen

2009-01-01

This work constitutes detailed EIS (Electrochemical Impedance Spectroscopy) measurements on a PBIbased HT-PEM unit cell. By means of EIS the fuel cell is characterized in several modes of operation by varying the current density, temperature and the stoichiometry of the reactant gases. Using...

A new molybdenum trioxide hydrate MoO3.1/3H2O and a new monoclinic form of MoO3

International Nuclear Information System (INIS)

Harb, F.; Gerand, B.; Nowogrocki, G.; Figlarz, M.

1986-01-01

A new hydrate of molybdenum trioxide MoO 3 .1/3H 2 O has been obtained by hydrothermal treatment at 110 0 C of either aqueous suspensions of MoO 3 .2H 2 O or aqueous molybdic acid solutions. The hydrate crystallizes in the orthorhombic system, lattice parameters are given; a structural model is proposed by comparison with the isostructural WO 3 .1/3H 2 O phase. The dehydration of MoO 3 .1/3H 2 O leads to a new anhydrous molybdenum trioxide, monoclinic, the structure of which is of ReO 3 type [fr

Co-existence of tetragonal and monoclinic phases and multiferroic properties for x ⩽ 0.30 in the (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} system

Energy Technology Data Exchange (ETDEWEB)

Sharma, Subhash; Singh, Vikash [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India); Kotnala, R.K. [National Physical Laboratory (CSIR), Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Ranjan, Rajeev [Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Dwivedi, R.K., E-mail: rk.dwivedi@jiit.ac.in [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, A-10, Sector-62, Noida 201307, Uttar Pradesh (India)

2014-11-25

Highlights: • Synthesis of (1 − x)PbZr{sub 0.52}Ti{sub 0.48}O{sub 3}–(x)BiFeO{sub 3} with x ⩽ 0.30 by sol–gel method. • Structural phase transformation with x has been revealed by Rietveld analysis. • Raman analysis supports structural phase transition. • Occurrence of MC is a strong evidence of magneto-electric coupling. • Enhance magnetization is obtained in the dominant monoclinic phase for x ⩾0.15. - Abstract: Compositions with x ⩽ 0.30 in the system (1 − x)Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3}–(x)BiFeO{sub 3} were synthesized by sol–gel method. Rietveld analysis of X-ray diffraction data reveals tetragonal structure (P4mm) for x ⩽ 0.05 and monoclinic (Cm) phase along with the existence of tetragonal phase for 0.10 ⩽ x ⩽ 0.25 and monoclinic phase for x = 0.30. Transformation of E(2TO) and E + B1 vibrational modes in the range 210–250 cm{sup −1} (present for x ⩽ 0.25) into A′ + A″ modes at ∼236 cm{sup −1} for x = 0.30, and occurrence of new vibrational modes A′ and A″ in Raman spectra for x ⩾ 0.10 unambiguously support the presence of monoclinic phase. Occurrence of remnant polarisation and enhanced magnetization with concentration of BiFeO{sub 3} indicates superior multiferroic properties. Variation of magneto-capacitance with applied magnetic field is a strong evidence of magneto-electric multiferroic coupling in these materials.

Inulin isoforms differ by repeated additions of one crystal unit cell

Science.gov (United States)

Cooper, Peter D.; Barclay, Thomas G.; Ginic-Markovic, Milena; Gerson, Andrea R.; Petrovsky, Nikolai

2014-01-01

Inulin isoforms, especially delta inulin, are important biologically as immune activators and clinically as vaccine adjuvants. In exploring action mechanisms, we previously found regular increments in thermal properties of the seven-member inulin isoform series that suggested regular additions of some energetic structural unit. Because the previous isolates carried additional longer chains that masked defining ranges, these were contrasted with new isoform isolates comprising only inulin chain lengths defining that isoform. The new series began with 19 fructose units per chain (alpha-1 inulin), increasing regularly by 6 fructose units per isoform. Thus the ‘energetic unit’ equates to 6 fructose residues per chain. All isoforms showed indistinguishable X-ray diffraction patterns that were also identical with known inulin crystals. We conclude that an ‘energetic unit’ equates to one helix turn of 6 fructose units per chain as found in one unit cell of the inulin crystal. Each isoform chain comprised progressively more helix turns plus one additional fructose and glucose residues per chain. PMID:24528745

Theoretical Analysis of Moving Reference Planes Associated with Unit Cells of Nonreciprocal Lossy Periodic Transmission-Line Structures

Directory of Open Access Journals (Sweden)

S. Lamultree

2017-04-01

Full Text Available This paper presents a theoretical analysis of moving reference planes associated with unit cells of nonreciprocal lossy periodic transmission-line structures (NRLSPTLSs by the equivalent bi-characteristic-impedance transmission line (BCITL model. Applying the BCITL theory, only the equivalent BCITL parameters (characteristic impedances for waves propagating in forward and reverse directions and associated complex propagation constants are of interest. An infinite NRLSPTLS is considered first by shifting a reference position of unit cells along TLs of interest. Then, a semi-infinite terminated NRLSPTLS is investigated in terms of associated load reflection coefficients. It is found that the equivalent BCITL characteristic impedances of the original and shifted unit cells are mathematically related by the bilinear transformation. In addition, the associated load reflection coefficients of both unit cells are mathematically related by the bilinear transformation. However, the equivalent BCITL complex propagation constants remain unchanged. Numerical results are provided to show the validity of the proposed theoretical analysis.

Crystallization and preliminary X-ray crystallographic analysis of l-rhamnose isomerase with a novel high thermostability from Bacillus halodurans

International Nuclear Information System (INIS)

Doan, Thi-Ngoc-Thanh; Prabhu, Ponnandy; Kim, Jin-Kwang; Ahn, Yeh-Jin; Natarajan, Sampath; Kang, Lin-Woo; Park, Geon Tae; Lim, Sang-Boem; Lee, Jung-Kul

2010-01-01

l-Rhamnose isomerase (l-RhI) from B. halodurans has been purified and crystallized. The crystals of l-RhI belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 83.2, b = 164.9, c = 92.0 Å, β = 116.0°, and diffracted to 2.5 Å resolution. l-Rhamnose isomerases catalyze isomerization between l-rhamnose (6-deoxy-l-mannose) and l-rhamnulose (6-deoxy-l-fructose), which is the first step in rhamnose catabolism. l-Rhamnose isomerase from Bacillus halodurans ATCC BAA-125 (BHRI) exhibits interesting characteristics such as high thermostability and selective substrate specificity. BHRI fused with an HHHHHH sequence was purified and crystallized in order to elucidate the molecular basis of its unique enzymatic properties. The crystals were grown by the hanging-drop vapour-diffusion method and belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 83.2, b = 164.9, c = 92.0 Å, β = 116.0°. Diffraction data were collected to 2.5 Å resolution. According to a Matthews coefficient calculation, there are four monomers in the asymmetric unit with a V M of 3.0 Å 3 Da −1 and a solvent content of 59.3%. The initial structure of BHRI has been determined by the molecular-replacement method

Solid Oxide Fuel Cells coupled with a biomass gasification unit

Directory of Open Access Journals (Sweden)

Skrzypkiewicz Marek

2016-01-01

Full Text Available A possibility of fuelling a solid oxide fuel cell stack (SOFC with biomass fuels can be realized by coupling a SOFC system with a self-standing gasification unit. Such a solution enables multi-fuel operation, elasticity of the system as well as the increase of the efficiency of small-scale biomass-to-electricity conversion units. A system of this type, consisting of biomass gasification unit, gas purification unit, SOFC stack, anode off-gas afterburner and peripherals was constructed and operated successfully. During the process, biomass fuel (wood chips was gasified with air as gasification agent. The gasifier was capable of converting up to 30 kW of fuel to syngas with efficiencies up to 75%. Syngas leaving the gasification unit is delivered to a medium temperature adsorber for sulphur compounds removal. Steam is added to the purified fuel to maintain steam to carbon ratio higher than 2. The syngas then is passed to a SOFC stack through a fuel preheater. In such a configuration it was possible to operate a commercial 1.3 kW stack within its working regime. Conducted tests confirmed successful operation of a SOFC stack fuelled by biomass-sourced syngas.

THE GERMLINE STEM CELL NICHE UNIT IN MAMMALIAN TESTES

Science.gov (United States)

Oatley, Jon M.; Brinster, Ralph L.

2014-01-01

This review addresses current understanding of the germline stem cell niche unit in mammalian testes. Spermatogenesis is a classic model of tissue-specific stem cell function relying on self-renewal and differentiation of spermatogonial stem cells (SSCs). These fate decisions are influenced by a niche microenvironment composed of a growth factor milieu that is provided by several testis somatic support cell populations. Investigations over the last two decades have identified key determinants of the SSC niche including cytokines that regulate SSC functions and support cells providing these factors, adhesion molecules that influence SSC homing, and developmental heterogeneity of the niche during postnatal aging. Emerging evidence suggests that Sertoli cells are a key support cell population influencing the formation and function of niches by secreting soluble factors and possibly orchestrating contributions of other support cells. Investigations with mice have shown that niche influence on SSC proliferation differs during early postnatal development and adulthood. Moreover, there is mounting evidence of an age-related decline in niche function, which is likely influenced by systemic factors. Defining the attributes of stem cell niches is key to developing methods to utilize these cells for regenerative medicine. The SSC population and associated niche comprise a valuable model system for study that provides fundamental knowledge about the biology of tissue-specific stem cells and their capacity to sustain homeostasis of regenerating tissue lineages. While the stem cell is essential for maintenance of all self-renewing tissues and has received considerable attention, the role of niche cells is at least as important and may prove to be more receptive to modification in regenerative medicine. PMID:22535892

A cost effective model for appropriate administration of red cell units and salvaging un-transfused red cell units by using temperature sensitive indicators for blood component transportation in a hospital setting

Directory of Open Access Journals (Sweden)

Aseem K Tiwari

2015-01-01

Full Text Available Background: A rule called "30-min rule" defines that red cell unit cannot be used if it has been out of blood bank refrigerator for over 30 min. This rule is useful to guide initiation of transfusion, but is inadequate for deciding whether to reuse or discard units received-back at blood transfusion services (BTS. A simple cost-effective temperature-sensitive indicator was evaluated to decide upon reuse (cold chain was uninterrupted or discard (where cold chain was interrupted in a simulation exercise. Materials and Methods: Temperature-sensitive indicators TH-F™ that irreversibly changed color from white to red demonstrated that heat excursion has occurred and the cumulative temperature has exceeded 10°C for over 30 min, were used in outdated red cells for simulating units, which are not used and received-back. These units were also tagged with a standard temperature monitoring device, which was a re-usable credit card sized device, which would log the actual time and temperature. In few units percent hemolysis was also calculated. Results: Statistically insignificant elevation in average temperature was noted in 102 simulated units at the time of return to BTS (Δ 0.04°C, despite the fact that these units were in the transport box for over 4 h. The average supernatant hemoglobin in these units was 0.24%, much below the prescribed threshold. Conclusion: Transportation of blood in controlled conditions with temperature-sensitive indicator is a cost-effective model to save blood, a precious human resource.

Zeroing in on red blood cell unit expiry.

Science.gov (United States)

Ayyalil, Fathima; Irwin, Greg; Ross, Bryony; Manolis, Michael; Enjeti, Anoop K

2017-12-01

Expiry of red blood cell (RBC) units is a significant contributor to wastage of precious voluntary donations. Effective strategies aimed at optimal resource utilization are required to minimize wastage. This retrospective study analyzed the strategic measures implemented to reduce expiry of RBC units in an Australian tertiary regional hospital. The measures, which included inventory rearrangement, effective stock rotation, and the number of emergency courier services required during a 24-month period, were evaluated. There was no wastage of RBC units due to expiry over the 12 months after policy changes. Before these changes, approximately half of RBC wastage (261/511) was due to expiry. The total number of transfusions remained constant in this period and there was no increase in the use of emergency couriers. Policy changes implemented were decreasing the RBC inventory level by one-third and effective stock rotation and using a computerized system to link the transfusion services across the area. Effective stock rotation resulted in a reduction in older blood (>28 days) received in the main laboratory rotated from peripheral hospitals, down from 6%-41% to 0%-2.5%. Age-related expiry of blood products is preventable and can be significantly reduced by improving practices in the pathology service. This study provides proof of principle for "zero tolerance for RBC unit expiry" across a large networked blood banking service. © 2017 The Authors Transfusion published by Wiley Periodicals, Inc. on behalf of AABB.

Unit cell-based computer-aided manufacturing system for tissue engineering

International Nuclear Information System (INIS)

Kang, Hyun-Wook; Park, Jeong Hun; Kang, Tae-Yun; Seol, Young-Joon; Cho, Dong-Woo

2012-01-01

Scaffolds play an important role in the regeneration of artificial tissues or organs. A scaffold is a porous structure with a micro-scale inner architecture in the range of several to several hundreds of micrometers. Therefore, computer-aided construction of scaffolds should provide sophisticated functionality for porous structure design and a tool path generation strategy that can achieve micro-scale architecture. In this study, a new unit cell-based computer-aided manufacturing (CAM) system was developed for the automated design and fabrication of a porous structure with micro-scale inner architecture that can be applied to composite tissue regeneration. The CAM system was developed by first defining a data structure for the computing process of a unit cell representing a single pore structure. Next, an algorithm and software were developed and applied to construct porous structures with a single or multiple pore design using solid freeform fabrication technology and a 3D tooth/spine computer-aided design model. We showed that this system is quite feasible for the design and fabrication of a scaffold for tissue engineering. (paper)

Unit cell-based computer-aided manufacturing system for tissue engineering.

Science.gov (United States)

Kang, Hyun-Wook; Park, Jeong Hun; Kang, Tae-Yun; Seol, Young-Joon; Cho, Dong-Woo

2012-03-01

Scaffolds play an important role in the regeneration of artificial tissues or organs. A scaffold is a porous structure with a micro-scale inner architecture in the range of several to several hundreds of micrometers. Therefore, computer-aided construction of scaffolds should provide sophisticated functionality for porous structure design and a tool path generation strategy that can achieve micro-scale architecture. In this study, a new unit cell-based computer-aided manufacturing (CAM) system was developed for the automated design and fabrication of a porous structure with micro-scale inner architecture that can be applied to composite tissue regeneration. The CAM system was developed by first defining a data structure for the computing process of a unit cell representing a single pore structure. Next, an algorithm and software were developed and applied to construct porous structures with a single or multiple pore design using solid freeform fabrication technology and a 3D tooth/spine computer-aided design model. We showed that this system is quite feasible for the design and fabrication of a scaffold for tissue engineering.

Development of a unit cell model for interim performance assessment of vitrified low level waste disposal

International Nuclear Information System (INIS)

Kline, N.W.

1995-09-01

The unit cell modeling approach has been developed and used in analysis of some design options for a vitrified low level waste disposal facility. The unit cell modeling approach is likely to be useful in interim performance assessment for the facility. The present unit cell model will probably need to be refitted in terms of some model parameters for the latter purpose. Two present disposal facility concepts differ in the length of a capillary barrier proposed to limit effective recharge through the top of the facility. Results of the study summarized herein suggest design of a capillary barrier which can reduce a recharge rate of 0.1 cm/yr by one or two orders of magnitude seems feasible for both concepts. A benchmark comparison of the unit cell model against a full facility model shows comparable predictive accuracy in less than one percent of the computer time. Results suggest that model parameters include capillary barrier performance, inter-canister spacing, rate of moisture withdrawal due to glass corrosion, contaminant inventory, and the well interceptor factor. It is also important that variations of waste form hydraulic parameters suggest that transport through the waste form is dominated by diffusion

International stem cell collaboration: how disparate policies between the United States and the United Kingdom impact research.

Science.gov (United States)

Luo, Jingyuan; Flynn, Jesse M; Solnick, Rachel E; Ecklund, Elaine Howard; Matthews, Kirstin R W

2011-03-08

As the scientific community globalizes, it is increasingly important to understand the effects of international collaboration on the quality and quantity of research produced. While it is generally assumed that international collaboration enhances the quality of research, this phenomenon is not well examined. Stem cell research is unique in that it is both politically charged and a research area that often generates international collaborations, making it an ideal case through which to examine international collaborations. Furthermore, with promising medical applications, the research area is dynamic and responsive to a globalizing science environment. Thus, studying international collaborations in stem cell research elucidates the role of existing international networks in promoting quality research, as well as the effects that disparate national policies might have on research. This study examined the impact of collaboration on publication significance in the United States and the United Kingdom, world leaders in stem cell research with disparate policies. We reviewed publications by US and UK authors from 2008, along with their citation rates and the political factors that may have contributed to the number of international collaborations. The data demonstrated that international collaborations significantly increased an article's impact for UK and US investigators. While this applied to UK authors whether they were corresponding or secondary, this effect was most significant for US authors who were corresponding authors. While the UK exhibited a higher proportion of international publications than the US, this difference was consistent with overall trends in international scientific collaboration. The findings suggested that national stem cell policy differences and regulatory mechanisms driving international stem cell research in the US and UK did not affect the frequency of international collaborations, or even the countries with which the US and UK most

Storage characteristics of multiple-donor pooled red blood cells compared to single-donor red blood cell units.

Science.gov (United States)

Mathur, Aabhas; Chowdhury, Raquibul; Hillyer, Christopher D; Mitchell, W Beau; Shaz, Beth H

2016-12-01

Each unit of blood donated is processed and stored individually resulting in variability in the amount of red blood cells (RBCs) collected, RBC properties, and the 24-hour posttransfusion RBC survivability. As a result, each unit differs in its ability to deliver oxygen and potentially its effects on the recipient. The goal of this study was to investigate the storage of pooled RBCs from multiple donors in comparison to control standard RBC units. Two units of irradiated, leukoreduced RBCs of same ABO, D, E, C, and K antigen phenotype were collected from each of five donors using apheresis. One unit from each donor was pooled in a 2-L bag and remaining units were used as controls. After being pooled, RBCs were separated in five bags and stored at 4°C along with the controls. Quality indexes were measured on Days 2, 14, and 28 for all the units. Adenosine triphosphate assays for both pooled and controls showed a slight decrease from Day 2 to Day 28 (pooled/control from 5.22/5.24 to 4.35/4.33 µmol/g hemoglobin [Hb]). 2,3-Diphosphoglycerate was successfully rejuvenated for all RBC units on Day 28 (pooled 11.46 µmol/g Hb; control 11.86 µmol/g Hb). The results showed a nonsignificant difference between pooled and control units, with a general trend of lower standard deviation for pooled units when compared to controls. Pooled units have reduced unit-to-unit variability. Future exploration of their immunogenicity is required before using pooled units for transfusion. © 2016 AABB.

Fuel Cells in Distributed Power Market Applications in the United States

International Nuclear Information System (INIS)

Rastler, D.

2002-01-01

This paper reviews results from EPRI market analysis, which examined the technical and economic market potential of fuel cells in distributed power markets in the United States. A methodology and approach for developing realistic quantitative estimates of market potential in competitive electricity markets is presented. Market size estimates for phosphoric acid, polymer exchange membrane, high temperature fuel cells (carbonate and solid oxide systems) and ultra-high efficient fuel cell hybrids are estimated. Market potentials are reviewed for fuel cells systems ranging in size from 3 kW up to 20-30 MW in scale and underlying assumptions are provided. The results and implications are discussed in relation to the changing U.S. electric utility market structures. Results will be of value to energy companies and to fuel cell developers seeking to understand revenue sales estimates, market size, and most profitable segments for fuel cells in the competitive US electric markets. (author)

On the Use of Dynamical Diffraction Theory To Refine Crystal Structure from Electron Diffraction Data: Application to KLa5O5(VO4)2, a Material with Promising Luminescent Properties.

Science.gov (United States)

Colmont, Marie; Palatinus, Lukas; Huvé, Marielle; Kabbour, Houria; Saitzek, Sébastien; Djelal, Nora; Roussel, Pascal

2016-03-07

A new lanthanum oxide, KLa5O5(VO4)2, was synthesized using a flux growth technique that involved solid-state reaction under an air atmosphere at 900 °C. The crystal structure was solved and refined using an innovative approach recently established and based on three-dimensional (3D) electron diffraction data, using precession of the electron beam and then validated against Rietveld refinement and denisty functional theory (DFT) calculations. It crystallizes in a monoclinic unit cell with space group C2/m and has unit cell parameters of a = 20.2282(14) Å, b = 5.8639(4) Å, c = 12.6060(9) Å, and β = 117.64(1)°. Its structure is built on Cresnel-like two-dimensional (2D) units (La5O5) of 4*3 (OLa4) tetrahedra, which run parallel to (001) plane, being surrounded by isolated VO4 tetrahedra. Four isolated vanadate groups create channels that host K(+) ions. Substitution of K(+) cations by another alkali metal is possible, going from lithium to rubidium. Li substitution led to a similar phase with a primitive monoclinic unit cell. A complementary selected area electron diffraction (SAED) study highlighted diffuse streaks associated with stacking faults observed on high-resolution electron microscopy (HREM) images of the lithium compound. Finally, preliminary catalytic tests for ethanol oxidation are reported, as well as luminescence evidence. This paper also describes how solid-state chemists can take advantages of recent progresses in electron crystallography, assisted by DFT calculations and powder X-ray diffraction (PXRD) refinements, to propose new structural types with potential applications to the physicist community.

Tetrakis(μ2-2,2-dimethylpropanoato-κ2O,O′bis[(pyridine-κNcopper(II]: a monoclinic polymorph

Directory of Open Access Journals (Sweden)

Lailatun Nazirah Ozair

2010-05-01

Full Text Available The structure of the dinuclear title complex, [Cu2(C5H9O24(C5H5N2], represents a monoclinic polymorph of the previously reported triclinic form [Blewett et al. (2006. Acta Cryst. E62, m420–m422]. Each carboxylate group is bidentate bridging and the distorted octahedral geometry about each CuII atom is completed by a pyridine N atom and the other Cu atom [Cu...Cu = 2.6139 (7 Å]. In the crystal, molecules are connected into supramolecular chains via π–π interactions formed by the pyridine rings [centroid–centroid distance = 3.552 (3 Å] and these are connected into a two-dimensional array in the ac plane by C—H...π contacts. One of the tert-butyl groups is disordered over two orientations in a 0.734 (6:0.266 (6 ratio.

Elevated temperature dependence of the anisotropic visible-to-ultraviolet dielectric function of monoclinic β-Ga2O3

Science.gov (United States)

Mock, A.; VanDerslice, J.; Korlacki, R.; Woollam, J. A.; Schubert, M.

2018-01-01

We report on the temperature dependence of the dielectric tensor elements of n-type conductive β-Ga2O3 from 22 °C to 550 °C in the spectral range of 1.5 eV-6.4 eV. We present the temperature dependence of the excitonic and band-to-band transition energy parameters using a previously described eigendielectric summation approach [A. Mock et al., Phys. Rev. B 96, 245205 (2017)]. We utilize a Bose-Einstein analysis of the temperature dependence of the observed transition energies and reveal electron coupling with average phonon temperature in excellent agreement with the average over all longitudinal phonon plasmon coupled modes reported previously [M. Schubert et al., Phys. Rev. B 93, 125209 (2016)]. We also report a linear temperature dependence of the wavelength independent Cauchy expansion coefficient for the anisotropic below-band-gap monoclinic dielectric tensor elements.

Structural characterization of Mg{sub 3}MnH{sub {approx}}{sub 6}--a new high-pressure phase synthesized in a multi-anvil cell at 6 GPa

Energy Technology Data Exchange (ETDEWEB)

Blomqvist, Helen; Roennebro, Ewa; Kyoi, Daisuke; Sakai, Tetsuo; Noreus, Dag

2003-08-25

With modern X-ray diffraction refinement methods it was shown to be possible to identify a new Mg{sub 3}MnH{sub {approx}}{sub 6} phase from a minute sample volume in spite of poor crystallinity and coexisting impurity phases. The new hydride was synthesized at 6 GPa in a high-pressure multi-anvil cell at 873 K. A monoclinic unit cell was found with a=8.827(2), b=4.657(2), c=4.676(2) A and {beta}=105.74(2) deg., space group P2{sub 1}/m (no. 11), Z=2, V=184.99 A{sup 3}. Manganese is surrounded by a distorted cube of magnesium with average Mn-Mg distances of 2.78(2) A. The cubes share edges in the b and c directions of the unit cell but are separated by a distance of {approx}3.6 A along a, forming a layered structure. The hydrogen positions were not possible to determine, as only a small sample amount could be prepared. If the metal atom structure of the title compound is compared to the already known Mg{sub 3}MnH{sub 7} it can be concluded that Mg{sub 3}MnH{sub {approx}}{sub 6} also consists of manganese hydrido complexes counterbalanced by magnesium ions, but with a different alignment of the magnesium cubes.

Unit-cell refinement from powder diffraction scans

International Nuclear Information System (INIS)

Pawley, G.S.

1981-01-01

A procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented. In this procedure knowledge of the crystal structure is not required, and at the end of the refinement a list of indexed intensities is produced. This list may well be usable as the starting point for the application of direct methods. The problems of least-squares ill-conditioning due to overlapping reflections are overcome by constraints. An example using decafluorocyclohexene, C 6 F 10 , shows the quality of fit obtained in a case which may even be a false minimum. The method should become more relevant as powder scans of improved resolution become available, through the use of pulsed neutron sources. (Auth.)

Unit-cell design for two-dimensional phase-field simulation of microstructure evolution in single-crystal Ni-based superalloys during solidification

Directory of Open Access Journals (Sweden)

Dongjia Cao

2017-12-01

Full Text Available Phase-field simulation serves as an effective tool for quantitative characterization of microstructure evolution in single-crystal Ni-based superalloys during solidification nowadays. The classic unit cell is either limited to γ dendrites along crystal orientation or too ideal to cover complex morphologies for γ dendrites. An attempt to design the unit cell for two-dimensional (2-D phase-field simulations of microstructure evolution in single-crystal Ni-based superalloys during solidification was thus performed by using the MICRESS (MICRostructure Evolution Simulation Software in the framework of the multi-phase-field (MPF model, and demonstrated in a commercial TMS-113 superalloy. The coupling to CALPHAD (CALculation of PHAse Diagram thermodynamic database was realized via the TQ interface and the experimental diffusion coefficients were utilized in the simulation. Firstly, the classic unit cell with a single γ dendrite along crystal orientation was employed for the phase-field simulation in order to reproduce the microstructure features. Then, such simple unit cell was extended into the cases with two other different crystal orientations, i.e., and . Thirdly, for crystal orientations, the effect of γ dendritic orientations and unit cell sizes on microstructure and microsegregation was comprehensively studied, from which a new unit cell with multiple γ dendrites was proposed. The phase-field simulation with the newly proposed unit cell was further performed in the TMS-113 superalloy, and the microstructure features including the competitive growth of γ dendrites, microsegregation of different solutes and distribution of γ′ grains, can be nicely reproduced.

Composite Bipolar Plate for Unitized Fuel Cell/Electrolyzer Systems

Science.gov (United States)

Mittelsteadt, Cortney K.; Braff, William

2009-01-01

In a substantial improvement over present alkaline systems, an advanced hybrid bipolar plate for a unitized fuel cell/electrolyzer has been developed. This design, which operates on pure feed streams (H2/O2 and water, respectively) consists of a porous metallic foil filled with a polymer that has very high water transport properties. Combined with a second metallic plate, the pore-filled metallic plates form a bipolar plate with an empty cavity in the center.

Trends in US minority red blood cell unit donations.

Science.gov (United States)

Yazer, Mark H; Delaney, Meghan; Germain, Marc; Karafin, Matthew S; Sayers, Merlyn; Vassallo, Ralph; Ziman, Alyssa; Shaz, Beth

2017-05-01

To provide the appropriately diverse blood supply necessary to support alloimmunized and chronically transfused patients, minority donation recruitment programs have been implemented. This study investigated temporal changes in minority red blood cell (RBC) donation patterns in the United States. Data on donor race and ethnicity from 2006 through 2015, including the number of unique donors, collections, RBCs successfully donated, and average annual number of RBC donations per donor (donor fraction), were collected from eight US blood collectors. Minority donors were stratified into the following groups: Asian, black or African American, Hispanic or Latino, Native Indian or Alaska Native, Native Hawaiian or other Pacific Islander, white, multiracial/other, and no answer/not sure. Over the 10-year period, white donors annually constituted the majority of unique donors (range, 70.7%-73.9%), had the greatest proportion of collections (range, 76.1%-79.8%), and donated the greatest proportion of RBC units (range, 76.3%-80.2%). These donors also had the highest annual donor fraction (range, 1.82-1.91 units per donor). Black or African American donors annually constituted between 4.9 and 5.2% of all donors during the study period and donated between 4.0 and 4.3% of all RBC units. Linear regression analysis revealed decreasing numbers of donors, collections, and donated RBC units from white donors over time. Although the US population has diversified, and minority recruitment programs have been implemented, white donors constitute the majority of RBC donors and donations. Focused and effective efforts are needed to increase the proportion of minority donors. © 2017 AABB.

Quasi bound states in the continuum with few unit cells of photonic crystal slab

DEFF Research Database (Denmark)

Taghizadeh, Alireza; Chung, Il-Sug

2017-01-01

cell structures. They are explained by a viewpoint of BICs originating from the tight-binding of individual resonances of each unit cell as in semiconductors. Combined with a reciprocal-space matching technique, the microcavities based on quasi-BICs can achieve a Q-factor as high as defect-based Ph...

Purification, crystallization and preliminary X-ray diffraction studies of parakeet (Psittacula krameri) haemoglobin

International Nuclear Information System (INIS)

Jaimohan, S. M.; Naresh, M. D.; Arumugam, V.; Mandal, A. B.

2009-01-01

Parakeet (Psittacula krameri) haemoglobin has been purified and crystallized under low salt buffered conditions. Preliminary analysis of the crystal that belonged to monoclinic system (C2) is reported. Birds often show efficient oxygen management in order to meet the special demands of their metabolism. However, the structural studies of avian haemoglobins (Hbs) are inadequate for complete understanding of the mechanism involved. Towards this end, purification, crystallization and preliminary X-ray diffraction studies have been carried out for parakeet Hb. Parakeet Hb was crystallized as the met form in low-salt buffered conditions after extracting haemoglobin from crude blood by microcentrifugation and purifying the sample by column chromatography. Good-quality crystals were grown from 10% PEG 3350 and a crystal diffracted to about 2.8 Å resolution. Preliminary diffraction data showed that the Hb crystal belonged to the monoclinic system (space group C2), with unit-cell parameters a = 110.68, b = 64.27, c = 56.40 Å, β = 109.35°. Matthews volume analysis indicated that the crystals contained a half-tetramer in the asymmetric unit

Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures

OpenAIRE

Yannopapas, Vassilios

2015-01-01

We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional ...

The Daniell Cell, Ohm's Law and the Emergence of the International System of Units

OpenAIRE

Jayson, Joel S.

2015-01-01

Telegraphy originated in the 1830s and 40s and flourished in the following decades, but with a patchwork of electrical standards. Electromotive force was for the most part measured in units of the predominant Daniell cell. Each company had their own resistance standard. In 1862 the British Association for the Advancement of Science formed a committee to address this situation. By 1873 they had given definition to the electromagnetic system of units (emu) and defined the practical units of the...

Diffusion of single Au, Ag and Cu atoms inside Si(111)-(7 × 7) half unit cells: A comparative study

Energy Technology Data Exchange (ETDEWEB)

Liu, Qin [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China); Science and Technology on Surface Physics and Chemistry Laboratory, Mianyang, Sichuan 621908 (China); Fu, Qiang [Institut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Zum Großen Windkanal 6, 12489 Berlin (Germany); Shao, Xiji; Ma, Xuhang; Wu, Xuefeng [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Wang, Kedong, E-mail: wangkd@sustc.edu.cn [Department of Physics, Southern University of Science and Technology, Shenzhen, Guangdong 518055 (China); Xiao, Xudong, E-mail: xdxiao@phy.cuhk.edu.hk [Department of Physics, The Chinese University of Hong Kong, Shatin, New Territory, Hong Kong (China)

2017-04-15

Highlights: • Diffusions of Au, Ag and Cu atoms in the half unit cells of Si(111)-(7×7) have been studied by using a STM-based I-t method. • Despite their similar absorption sites, the diffusion dynamics show obvious differences between Ag and the other two. • Theoretical calculations suggest that different potential energy profiles are responsible for the observed differences. - Abstract: The diffusion behaviors of single Au, Ag and Cu atoms on Si(111)-(7 × 7) half unit cells have been investigated via combining scanning tunneling microscopy and first-principles calculations. Despite the similar adsorption sites between both half unit cells among these elements, the diffusion dynamics show obvious differences between Ag and the other two. Although obvious asymmetry has been found in the diffusion behaviors of Au and Cu atoms in two half unit cells of Si(111)-(7 × 7), the asymmetry behaves in a way different from that of Ag atoms and no dual-time character has been observed for the diffusions of Au and Cu in both half unit cells. Theoretical calculations suggest a different potential energy profile caused by the stronger hybridization between d states of Au (Cu) and Si states make the concept of basin useless for the diffusion of Au and Cu atoms inside the half unit cells of Si(111)-(7 × 7).

Tectonic characteristics and uranium prospecting direction in Suasu area

International Nuclear Information System (INIS)

A Zhongming; Wang Baoqun

2002-01-01

The Suasu area geologically is divided into three subsidiary tectonic units, namely the southern syncline, the median uplift and the northern monoclinal zone. Authors suggest that uranium ore-formation occurred after the appearance of the above subsidiary tectonic units, and sandstone bodies of the II, III, IV, VII cycles, Shuixigou Group in the southern syncline, and sandstone bodies of the I, II, III, V cycles, Shuixigou Group, as well as sandstone bodies of Xiaoquangou Group in the northern monoclinal zone, they are prospecting potential. According to metallogenic conditions, such as the continuity and distribution area of the ore-hosting horizon, characteristics of sandstone bodies and features of interlayer oxidation zone, prospecting potential of the northern monoclinal zone is better than that of the southern syncline

Synthesis and Molecular Structures of (E-non-2-enoic Acid and (E-dec-2-enoic Acid

Directory of Open Access Journals (Sweden)

Marcel Sonneck

2015-10-01

Full Text Available The molecular structures of (E-non-2-enoic acid (C9 and (E-dec-2-enoic acid (C10 are reported. The title compounds were crystallized by slow evaporation of ethanolic solutions at −30 °C. C9 crystallizes in the monoclinic space group P21/c and C10 in the triclinic space group P-1, each with 4 molecules in the unit cell. The unit cell parameters for C9 are: a = 10.6473(4 Å, b = 5.2855(2 Å, c = 17.0313(7 Å; β = 106.0985(10° and V = 920.87(6 Å3. The unit cell parameters for C10 are: a = 4.1405(2 Å, b = 15.2839(6 Å, c = 17.7089(7 Å; α = 68.3291(11°, β = 83.3850(13°, γ = 85.0779(12° and V = 1033.39(8 Å3.

Flow field measurements in the cell culture unit

Science.gov (United States)

Walker, Stephen; Wilder, Mike; Dimanlig, Arsenio; Jagger, Justin; Searby, Nancy

2002-01-01

The cell culture unit (CCU) is being designed to support cell growth for long-duration life science experiments on the International Space Station (ISS). The CCU is a perfused loop system that provides a fluid environment for controlled cell growth experiments within cell specimen chambers (CSCs), and is intended to accommodate diverse cell specimen types. Many of the functional requirements depend on the fluid flow field within the CSC (e.g., feeding and gas management). A design goal of the CCU is to match, within experimental limits, all environmental conditions, other than the effects of gravity on the cells, whether the hardware is in microgravity ( micro g), normal Earth gravity, or up to 2g on the ISS centrifuge. In order to achieve this goal, two steps are being taken. The first step is to characterize the environmental conditions of current 1g cell biology experiments being performed in laboratories using ground-based hardware. The second step is to ensure that the design of the CCU allows the fluid flow conditions found in 1g to be replicated from microgravity up to 2g. The techniques that are being used to take these steps include flow visualization, particle image velocimetry (PIV), and computational fluid dynamics (CFD). Flow visualization using the injection of dye has been used to gain a global perspective of the characteristics of the CSC flow field. To characterize laboratory cell culture conditions, PIV is being used to determine the flow field parameters of cell suspension cultures grown in Erlenmeyer flasks on orbital shakers. These measured parameters will be compared to PIV measurements in the CSCs to ensure that the flow field that cells encounter in CSCs is within the bounds determined for typical laboratory experiments. Using CFD, a detailed simulation is being developed to predict the flow field within the CSC for a wide variety of flow conditions, including microgravity environments. Results from all these measurements and analyses of the

Replacement of the moderator cell unit of JRR-3's cold neutron source facility

International Nuclear Information System (INIS)

Hazawa, Tomoya; Nagahori, Kazuhisa; Kusunoki, Tsuyoshi

2006-10-01

The moderator cell of the JRR-3's cold neutron source (CNS) facility, converts thermal neutrons into cold neutrons by passing through liquid cold hydrogen. The cold neutrons are used for material and life science research such as the neutron scattering. The CNS has been operated since the start of JRR-3's in 1990. The moderator cell containing liquid hydrogen is made of stainless steel. The material irradiation lifetime is limited to 7 years due to irradiation brittleness. The first replacement was done by using a spare part made in France. This replacement work of 2006 was carried out by using the domestic moderator cell unit. The following technologies were developed for the moderator cell unit production. 1) Technical development of black treatment on moderator cell surface to increase radiation heat. 2) Development of bending technology of concentric triple tubes consisting from inside tube, Outside tube and Vacuum insulation tube. 3) Development of manufacturing technique of the moderator cell with complicated shapes. According to detail planed work procedures, replacement work was carried out. As results, the working days were reduced to 80% of old ones. The radiation dose was also reduced due to reduction of working days. It was verified by measurement of neutrons characteristics that the replaced moderator cell has the same performance as that of the old moderator cell. The domestic manufacturing of the moderator cell was succeeded. As results, the replacement cost was reduced by development of domestic production technology. (author)

Fuel cell collaboration in the United States. Follow up report to the Danish Partnership for Hydrogen and Fuel Cells

Energy Technology Data Exchange (ETDEWEB)

NONE

2013-01-15

Fuel cell technology continues to grow in the United States, with strong sales in stationary applications and early markets such as data centers, materials handling equipment, and telecommunications sites. New fuel cell customers include Fortune 500 companies Apple, eBay, Coca-Cola, and Walmart, who will use fuel cells to provide reliable power to data centers, stores, and facilities. Some are purchasing multi-megawatt (MW) systems, including three of the largest non-utility purchases of stationary fuel cells in the world by AT and T, Apple and eBay - 17 MW, 10 MW and 6 MW respectively. Others are replacing fleets of battery forklifts with fuel cells. Sysco, the food distributor, has more than 700 fuel cell-powered forklifts operating at seven facilities, with more on order. Mega-retailer Walmart now operates more than 500 fuel cell forklifts at three warehouses, including a freezer facility. Although federal government budget reduction efforts are impacting a wide range of departments and programs, fuel cell and hydrogen technology continues to be funded, albeit at a lower level than in past years. The Department of Energy (DOE) is currently funding fuel cell and hydrogen R and D and has nearly 300 ongoing projects at companies, national labs, and universities/institutes universities. The American Recovery and Reinvestment Act (ARRA) of 2009 and DOE's Market Transformation efforts have acted as a government ''catalyst'' for market success of emerging technologies. Early market deployments of about 1,400 fuel cells under the ARRA have led to more than 5,000 additional fuel cell purchases by industry with no DOE funding. In addition, interest in Congress remains high. Senators Richard Blumenthal (D-CT), Chris Coons (D-DE), Lindsey Graham (R-SC) and John Hoeven (R-ND) re-launched the bipartisan Senate Fuel Cell and Hydrogen Caucus in August 2012 to promote the continued development and commercialization of hydrogen and fuel cell technologies

Culture of human cells in experimental units for spaceflight impacts on their behavior.

Science.gov (United States)

Cazzaniga, Alessandra; Moscheni, Claudia; Maier, Jeanette Am; Castiglioni, Sara

2017-05-01

Because space missions produce pathophysiological alterations such as cardiovascular disorders and bone demineralization which are very common on Earth, biomedical research in space is a frontier that holds important promises not only to counterbalance space-associated disorders in astronauts but also to ameliorate the health of Earth-bound population. Experiments in space are complex to design. Cells must be cultured in closed cell culture systems (from now defined experimental units (EUs)), which are biocompatible, functional, safe to minimize any potential hazard to the crew, and with a high degree of automation. Therefore, to perform experiments in orbit, it is relevant to know how closely culture in the EUs reflects cellular behavior under normal growth conditions. We compared the performances in these units of three different human cell types, which were recently space flown, i.e. bone mesenchymal stem cells, micro- and macrovascular endothelial cells. Endothelial cells are only slightly and transiently affected by culture in the EUs, whereas these devices accelerate mesenchymal stem cell reprogramming toward osteogenic differentiation, in part by increasing the amounts of reactive oxygen species. We conclude that cell culture conditions in the EUs do not exactly mimic what happens in a culture dish and that more efforts are necessary to optimize these devices for biomedical experiments in space. Impact statement Cell cultures represent valuable preclinical models to decipher pathogenic circuitries. This is true also for biomedical research in space. A lot has been learnt about cell adaptation and reaction from the experiments performed on many different cell types flown to space. Obviously, cell culture in space has to meet specific requirements for the safety of the crew and to comply with the unique environmental challenges. For these reasons, specific devices for cell culture in space have been developed. It is important to clarify whether these

Hydrogen and fuel cells in the United States Congress

International Nuclear Information System (INIS)

Yacobucci, B.D.

2003-01-01

Over the past few years, the United States Congress has shown increasing interest in the development of hydrogen fuel and fuel cells for transportation, stationary, and mobile applications The high efficiency of fuel cell systems could address some of the concern over increasing dependence on imported petroleum. Further, lower emissions could help promote air quality goals However, many questions remain, including the affordability, safety, overall fuel-cycle efficiency and emissions. These questions, especially those related to cost, have led Members of Congress to enact legislation to speed the development and commercialization of the technologies. This paper discusses congressional action on hydrogen and fuel cells. It provides an overview of the U.S. Congress, and outlines the role of the appropriations process. It then provides a history of federal hydrogen fuel research and development (R and D), both in terms of legislative and executive initiatives, and it describes pending legislation current as of this writing, including bills on energy policy, transportation policy, tax policy, and appropriations. Finally, the paper presents some of the issues that the pending legislation may raise for industry. (author)

Electron effective mass in Sn-doped monoclinic single crystal β-gallium oxide determined by mid-infrared optical Hall effect

Science.gov (United States)

Knight, Sean; Mock, Alyssa; Korlacki, Rafał; Darakchieva, Vanya; Monemar, Bo; Kumagai, Yoshinao; Goto, Ken; Higashiwaki, Masataka; Schubert, Mathias

2018-01-01

The isotropic average conduction band minimum electron effective mass in Sn-doped monoclinic single crystal β-Ga2O3 is experimentally determined by the mid-infrared optical Hall effect to be (0.284 ± 0.013)m0 combining investigations on (010) and ( 2 ¯01 ) surface cuts. This result falls within the broad range of values predicted by theoretical calculations for undoped β-Ga2O3. The result is also comparable to recent density functional calculations using the Gaussian-attenuation-Perdew-Burke-Ernzerhof hybrid density functional, which predict an average effective mass of 0.267m0. Within our uncertainty limits, we detect no anisotropy for the electron effective mass, which is consistent with most previous theoretical calculations. We discuss upper limits for possible anisotropy of the electron effective mass parameter from our experimental uncertainty limits, and we compare our findings with recent theoretical results.

Magnetoresistance oscillations of two-dimensional electron systems in lateral superlattices with structured unit cells

Science.gov (United States)

Gerhardts, Rolf R.

2015-11-01

Model calculations for commensurability oscillations of the low-field magnetoresistance of two-dimensional electron systems (2DES) in lateral superlattices, consisting of unit cells with an internal structure, are compared with recent experiments. The relevant harmonics of the effective modulation potential depend not only on the geometrical structure of the modulated unit cell, but also strongly on the nature of the modulation. While higher harmonics of an electrostatically generated surface modulation are exponentially damped at the position of the 2DES about 90 nm below the surface, no such damping appears for strain-induced modulation generated, e.g., by the deposition of stripes of calixarene resist on the surface before cooling down the sample.

Pyridinium 5-[(1,3-diethyl-6-hydroxy-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl(2-methoxyphenylmethyl]-1,3-diethyl-4,6-dioxo-2-thioxopyrimidin-5-ide

Directory of Open Access Journals (Sweden)

Abdullah Mohamed Asiri

2009-08-01

Full Text Available 1,3-Diethyl-2-thiobarbituric acid reacts with 2-anisaldehyde to form the Michael addition product 2-anisylbis(1,3-diethyl-2-thiobarbitur-5-ylmethanate, which crystallizes as the title pyridinium salt, C5H6N+·C24H29N4O5S2−, when it reacts with the pyridine used to catalyse the reaction. There are two independent ion pairs in the crystal structure. The anion features a methine C atom connected to three six-membered rings; one of the rings carries a hydroxy group, which engages in hydrogen bonding with the carbonyl group belonging to another ring. The monoclinic unit cell emulates an orthorhombic unit cell, and is a twin with a minor twin component of 35%.

Bis(ethyleneglycolato-κ2O,O′tellurium(IV

Directory of Open Access Journals (Sweden)

Neil R. Brooks

2013-07-01

Full Text Available The title compound, C4H8O4Te, crystallized from a solution of Te4+ in ethylene glycol. The TeIV atom is in a distorted seesaw coordination defined by four O atoms from two different ethyleneglycate ligands. The C atoms of the ethyleneglycate ligands are disorderd over two positions, with population parameters of 50.3 (6 and 49.7 (6% indicating a statistical distribution. Due to the possibility to transform the primitive monoclinic unit cell into a metrically orthorhombic C unit cell, the data are twinned and were refined with the twin law -100/0-10/101 with the relative scale factor refining to 1.82 (4% for the minor component.

In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

Energy Technology Data Exchange (ETDEWEB)

Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

2017-05-15

The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

A simplistic analytical unit cell based model for the effective thermal conductivity of high porosity open-cell metal foams

International Nuclear Information System (INIS)

Yang, X H; Kuang, J J; Lu, T J; Han, F S; Kim, T

2013-01-01

We present a simplistic yet accurate analytical model for the effective thermal conductivity of high porosity open-cell metal foams saturated in a low conducting fluid (air). The model is derived analytically based on a realistic representative unit cell (a tetrakaidecahedron) under the assumption of one-dimensional heat conduction along highly tortuous-conducting ligaments at high porosity ranges (ε ⩾ 0.9). Good agreement with existing experimental data suggests that heat conduction along highly conducting and tortuous ligaments predominantly defines the effective thermal conductivity of open-cell metal foams with negligible conduction in parallel through the fluid phase. (paper)

Three-dimensional reconstruction of statistically optimal unit cells of polydisperse particulate composites from microtomography

International Nuclear Information System (INIS)

Lee, H.; Brandyberry, M.; Tudor, A.; Matous, K.

2009-01-01

In this paper, we present a systematic approach for characterization and reconstruction of statistically optimal representative unit cells of polydisperse particulate composites. Microtomography is used to gather rich three-dimensional data of a packed glass bead system. First-, second-, and third-order probability functions are used to characterize the morphology of the material, and the parallel augmented simulated annealing algorithm is employed for reconstruction of the statistically equivalent medium. Both the fully resolved probability spectrum and the geometrically exact particle shapes are considered in this study, rendering the optimization problem multidimensional with a highly complex objective function. A ten-phase particulate composite composed of packed glass beads in a cylindrical specimen is investigated, and a unit cell is reconstructed on massively parallel computers. Further, rigorous error analysis of the statistical descriptors (probability functions) is presented and a detailed comparison between statistics of the voxel-derived pack and the representative cell is made.

Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

Science.gov (United States)

Araújo-Filho, Adailton A.; Silva, Fábio L. R.; Righi, Ariete; da Silva, Mauricélio B.; Silva, Bruno P.; Caetano, Ewerton W. S.; Freire, Valder N.

2017-06-01

Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P21/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as Eg=3.51±0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=-0.06 Å, Δb=0.02 Å, and Δc=-0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.

Experimental broadband absorption enhancement in silicon nanohole structures with optimized complex unit cells.

Science.gov (United States)

Lin, Chenxi; Martínez, Luis Javier; Povinelli, Michelle L

2013-09-09

We design silicon membranes with nanohole structures with optimized complex unit cells that maximize broadband absorption. We fabricate the optimized design and measure the optical absorption. We demonstrate an experimental broadband absorption about 3.5 times higher than an equally-thick thin film.

The monoclinic superstructure of the M2Pt6Al15 series (M=Ca, Sc, Y, La, Lu)

International Nuclear Information System (INIS)

Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter; Janka, Oliver; Oldenburg Univ.

2017-01-01

The five ternary intermetallic compounds M 2 Pt 6 Al 15 (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE 0.67 Pt 2 Al 5 type structure (P6 3 /mmc) in the monoclinic crystal system with space group P12 1 /m1 (Sc 2 Pt 6 Al 15 : a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F 2 values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt 2 Al 4 ] δ- slabs are alternatingly stacked with ordered layers containing M atoms and Al 3 triangles.

CFA-2 and CFA-3 (Coordination Framework Augsburg University-2 and -3); novel MOFs assembled from trinuclear Cu(I)/Ag(I) secondary building units and 3,3',5,5'-tetraphenyl-bipyrazolate ligands.

Science.gov (United States)

Grzywa, Maciej; Geßner, Christof; Denysenko, Dmytro; Bredenkötter, Björn; Gschwind, Fabienne; Fromm, Katharina M; Nitek, Wojciech; Klemm, Elias; Volkmer, Dirk

2013-05-21

The syntheses of H2-phbpz, [Cu2(phbpz)]·2DEF·MeOH (CFA-2) and [Ag2(phbpz)] (CFA-3) (H2-phbpz = 3,3',5,5'-tetraphenyl-1H,1'H-4,4'-bipyrazole) compounds and their crystal structures are described. The Cu(I) containing metal-organic framework CFA-2 crystallizes in the tetragonal crystal system, within space group I4(1)/a (no. 88) and the following unit cell parameters: a = 30.835(14), c = 29.306(7) Å, V = 27 865(19) Å(3). CFA-2 features a flexible 3-D three-connected two-fold interpenetrated porous structure constructed of triangular Cu(I) subunits. Upon exposure to different kinds of liquids (MeOH, EtOH, DMF, DEF) CFA-2 shows pronounced breathing effects. CFA-3 crystallizes in the monoclinic crystal system, within space group P2(1)/c (no. 14) and the following unit cell parameters: a = 16.3399(3), b = 32.7506(4), c = 16.2624(3) Å, β = 107.382(2)°, V = 8305.3(2) Å(3). In contrast to the former compound, CFA-3 features a layered 2-D three-connected structure constructed from triangular Ag(i) subunits. Both compounds are characterized by elemental and thermogravimetric analyses, single crystal structure analysis and X-ray powder diffraction, FTIR- and fluorescence spectroscopy. Preliminary results on oxygen activation in CFA-2 are presented and potential improvements in terms of framework robustness and catalytic efficiency are discussed.

Crystallization and preliminary X-ray analysis of the V domain of human nectin-2

International Nuclear Information System (INIS)

Qian, Xiaomin; Qi, Jianxun; Chu, Fuliang; Liu, Jun; Li, Qing; Yan, Jinghua

2009-01-01

Crystals of the V domain of human nectin-2 diffracted to 1.85 Å resolution and were monoclinic, belonging to space group P2 1 , with unit-cell parameters a = 52.3, b = 43.9, c = 56.1 Å, β = 118.2°. Nectin-2 belongs to a family of immunoglobulin-like cell adhesion molecules that are characterized by the presence of three immunoglobulin-like domains (V, C2 and C2) in the extracellular region. The V domain plays important roles in cell adhesion, NK cell activation and the entry of some herpesvirus. In this study, the V domain of human nectin-2 was expressed in Escherichia coli in the form of inclusion bodies, which were subsequently denatured and refolded. The soluble protein was crystallized using the hanging-drop vapour-diffusion method. The crystals diffracted to 1.85 Å resolution and belonged to space group P2 1 , with unit-cell parameters a = 52.3, b = 43.9, c = 56.1 Å, β = 118.2°

Dielectric tensor of monoclinic Ga2O3 single crystals in the spectral range 0.5–8.5 eV

Directory of Open Access Journals (Sweden)

C. Sturm

2015-10-01

Full Text Available The dielectric tensor of Ga2O3 in the monoclinic (β phase was determined by generalized spectroscopic ellipsometry in a wide spectral range from 0.5 eV to 8.5 eV as well as by density functional theory calculations combined with many-body perturbation theory including quasiparticle and excitonic effects. The dielectric tensors obtained by both methods are in excellent agreement with each other and the observed transitions in the dielectric function are assigned to the corresponding valence bands. It is shown that the off-diagonal element of the dielectric tensor reaches values up to |εxz| ≈ 0.30 and cannot be neglected. Even in the transparent spectral range where it is quite small (|εxz| < 0.02 it causes a rotation of the dielectric axes around the symmetry axis of up to 20°.

Additively Manufactured Open-Cell Porous Biomaterials Made from Six Different Space-Filling Unit Cells : The Mechanical and Morphological Properties

NARCIS (Netherlands)

Ahmadi, S.M.; Yavari, S.A.; Wauthle, R.; Pouran, B.; Schrooten, J.; Weinans, H.; Zadpoor, A.A.

2015-01-01

It is known that the mechanical properties of bone-mimicking porous biomaterials are a function of the morphological properties of the porous structure, including the configuration and size of the repeating unit cell from which they are made. However, the literature on this topic is limited,

Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the MPB region of (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3

International Nuclear Information System (INIS)

Upadhyay, A.; Singh, A.K.

2016-01-01

The results of the room temperature structural studies on (1-x)Bi(Mg_1_/_2Ti_1_/_2)O_3_-_xPbTiO_3 ceramics using Rietveld analysis of the powder X-ray diffraction data in the composition range 0.28≤x≤0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4mm) phases in the composition range 0.33≤x≤0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28≤x≤0.32. The structure for the compositions with x≥0.45 is found to be predominantly tetragonal with space group P4mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x=0.35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size. (author)

Structure of cadmium chloride complex with thiosemicarbazide Cd(NH2CSNHNH2)Cl2xH2O

International Nuclear Information System (INIS)

Gusev, A.I.; Chuklanova, E.B.; Murzubraimov, B.; Toktomamatov, A.

1985-01-01

The X-ray diffraction investigation of crystal and molecular structures of cadmium chloride complex with thiosemicarbaride is performed. Crystals are monoclinic with unit cell parameters: a=10.121(2), b=13.927(2), c=6.894(1) A, β=124.13(1) deg, Z=4, Cc sp. gr. The crystal structure consists of [Cd(NH 2 CSNHxNH 2 )Cl 2 ]n polymer chains and crystallization water molecules located between these chains. The cadmium coordination number equals 6, coordination polyhedron - tetragonal bipyramid

Major design issues of molten carbonate fuel cell power generation unit

Energy Technology Data Exchange (ETDEWEB)

Chen, T.P.

1996-04-01

In addition to the stack, a fuel cell power generation unit requires fuel desulfurization and reforming, fuel and oxidant preheating, process heat removal, waste heat recovery, steam generation, oxidant supply, power conditioning, water supply and treatment, purge gas supply, instrument air supply, and system control. These support facilities add considerable cost and system complexity. Bechtel, as a system integrator of M-C Power`s molten carbonate fuel cell development team, has spent substantial effort to simplify and minimize these supporting facilities to meet cost and reliability goals for commercialization. Similiar to other fuels cells, MCFC faces design challenge of how to comply with codes and standards, achieve high efficiency and part load performance, and meanwhile minimize utility requirements, weight, plot area, and cost. However, MCFC has several unique design issues due to its high operating temperature, use of molten electrolyte, and the requirement of CO2 recycle.

3D-Printing Crystallographic Unit Cells for Learning Materials Science and Engineering

Science.gov (United States)

Rodenbough, Philip P.; Vanti, William B.; Chan, Siu-Wai

2015-01-01

Introductory materials science and engineering courses universally include the study of crystal structure and unit cells, which are by their nature highly visual 3D concepts. Traditionally, such topics are explored with 2D drawings or perhaps a limited set of difficult-to-construct 3D models. The rise of 3D printing, coupled with the wealth of…

CLIMATE CHANGE FUEL CELL PROGRAM UNITED STATES COAST GUARD AIR STATION CAPE COD BOURNE, MASSACHUSETTS

Energy Technology Data Exchange (ETDEWEB)

John K. Steckel Jr

2004-06-30

This report covers the first year of operation of a fuel cell power plant, installed by PPL Spectrum, Inc. (PPL) under contract with the United States Coast Guard (USCG), Research and Development Center (RDC). The fuel cell was installed at Air Station Cape Cod in Bourne, MA. The project had the support of the Massachusetts Technology Collaborative (MTC), the Department of Energy (DOE), and Keyspan Energy. PPL selected FuelCell Energy, Inc. (FCE) and its fuel cell model DFC{reg_sign}300 for the contract. Grant contributions were finalized and a contract between PPL and the USCG for the manufacture, installation, and first year's maintenance of the fuel cell was executed on September 24, 2001. As the prime contractor, PPL was responsible for all facets of the project. All the work was completed by PPL through various subcontracts, including the primary subcontract with FCE for the manufacture, delivery, and installation of the fuel cell. The manufacturing and design phases proceeded in a relatively timely manner for the first half of the project. However, during latter stages of manufacture and fuel cell testing, a variety of issues were encountered that ultimately resulted in several delivery delays, and a number of contract modifications. Final installation and field testing was completed in April and May 2003. Final acceptance of the fuel cell was completed on May 16, 2003. The fuel cell has operated successfully for more than one year. The unit achieved an availability rate of 96%, which exceeded expectations. The capacity factor was limited because the unit was set at 155 kW (versus a nameplate of 250 kW) due to the interconnection with the electric utility. There were 18 shutdowns during the first year and most were brief. The ability of this plant to operate in the island mode improved availability by 3 to 4%. Events that would normally be shutdowns were simply island mode events. The mean time between failure was calculated at 239 hours, or slightly

Overproduction, crystallization and preliminary X-ray analysis of the putative l-ascorbate-6-phosphate lactonase UlaG from Escherichia coli

International Nuclear Information System (INIS)

Garces, Fernando; Fernández, Francisco J.; Pérez-Luque, Rosa; Aguilar, Juan; Baldomà, Laura; Coll, Miquel; Badía, Josefa; Vega, M. Cristina

2007-01-01

UlaG, the putative l-ascorbate-6-phosphate lactonase encoded by the ulaG gene from the utilization of l-ascorbate regulon in E. coli, has been cloned, overexpressed, purified using standard chromatographic techniques and crystallized in a monoclinic space group. Crystals were obtained by the sitting-drop vapour-diffusion method at 293 K. A data set diffracting to 3 Å resolution was collected from a single crystal at 100 K. UlaG, the putative l-ascorbate-6-phosphate lactonase encoded by the ulaG gene from the utilization of l-ascorbate regulon in Escherichia coli, has been cloned, overexpressed, purified using standard chromatographic techniques and crystallized. Crystals were obtained by sitting-drop vapour diffusion at 293 K. Preliminary X-ray diffraction analysis revealed that the UlaG crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 104.52, b = 180.69, c = 112.88 Å, β = 103.26°. The asymmetric unit is expected to contain six copies of UlaG, with a corresponding volume per protein weight of 2.16 Å 3 Da −1 and a solvent content of 43%

Purification, crystallization and preliminary X-ray diffraction of human S100A15

Energy Technology Data Exchange (ETDEWEB)

Boeshans, Karen M. [X-ray Crystallography Facility, NIAMS, National Institutes of Health, Bethesda, MD 20892 (United States); Wolf, Ronald; Voscopoulos, Christopher [Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892 (United States); Gillette, William; Esposito, Dominic [Protein Expression Laboratory, Research Technology Program, National Cancer Institute, SAIC-Frederick Inc., Frederick, MD 21702 (United States); Mueser, Timothy C. [Department of Chemistry, University of Toledo, Toledo, OH 43606 (United States); Yuspa, Stuart H. [Center for Cancer Research, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892 (United States); Ahvazi, Bijan, E-mail: ahvazib@mail.nih.gov [X-ray Crystallography Facility, NIAMS, National Institutes of Health, Bethesda, MD 20892 (United States)

2006-05-01

S100 proteins are differentially expressed during epithelial cell maturation, tumorigenesis and inflammation. The novel human S100A15 protein has been cloned, expressed, purified and crystallized in two crystal forms, a triclinic and a monoclinic form, which diffract to 1.7 and 2.0 Å, respectively. Human S100A15 is a novel member of the S100 family of EF-hand calcium-binding proteins and was recently identified in psoriasis, where it is significantly upregulated in lesional skin. The protein is implicated as an effector in calcium-mediated signal transduction pathways. Although its biological function is unclear, the association of the 11.2 kDa S100A15 with psoriasis suggests that it contributes to the pathogenesis of the disease and could provide a molecular target for therapy. To provide insight into the function of S100A15, the protein was crystallized to visualize its structure and to further the understanding of how the many similar calcium-binding mediator proteins in the cell distinguish their cognate target molecules. The S100A15 protein has been cloned, expressed and purified to homogeneity and produced two crystal forms. Crystals of form I are triclinic, with unit-cell parameters a = 33.5, b = 44.3, c = 44.8 Å, α = 71.2, β = 68.1, γ = 67.8° and an estimated two molecules in the asymmetric unit, and diffract to 1.7 Å resolution. Crystals of form II are monoclinic, with unit-cell parameters a = 82.1, b = 33.6, c = 52.2 Å, β = 128.2° and an estimated one molecule in the asymmetric unit, and diffract to 2.0 Å resolution. This structural analysis of the human S100A15 will further aid in the phylogenic comparison between the other members of the S100 protein family, especially the highly homologous paralog S100A7.

A triclinic polymorph of hexanedioic acid

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available Hexanedioic acid (or adipic acid, C6H10O4, crystallizes with two crystallographically independent half-molecules in the asymmetric unit of the triclinic unit cell, space group Poverline{1}, as each molecule lies across a crystallographic inversion centre. A monoclinic polymorph has been reported previously, most recently by Ranganathan, Kulkarni & Rao [J. Phys. Chem. A, (2003, 107, 6073–6081]. The molecules adopt the expected zigzag structure and are linked via centrosymmetric pairs of O—H...O hydrogen bonds, forming infinite one-dimensional chains along [011]. These chains are stacked along the a axis. The crystal is further stabilized by weak C—H...O interactions.

On the Effect of Unit-Cell Parameters in Predicting the Elastic Response of Wood-Plastic Composites

Directory of Open Access Journals (Sweden)

Fatemeh Alavi

2013-01-01

Full Text Available This paper presents a study on the effect of unit-cell geometrical parameters in predicting elastic properties of a typical wood plastic composite (WPC. The ultimate goal was obtaining the optimal values of representative volume element (RVE parameters to accurately predict the mechanical behavior of the WPC. For each unit cell, defined by a given combination of the above geometrical parameters, finite element simulation in ABAQUS was carried out, and the corresponding stress-strain curve was obtained. A uniaxial test according to ASTM D638-02a type V was performed on the composite specimen. Modulus of elasticity was determined using hyperbolic tangent function, and the results were compared to the sets of finite element analyses. Main effects of RVE parameters and their interactions were demonstrated and discussed, specially regarding the inclusion of two adjacent wood particles within one unit cell of the material. Regression analysis was performed to mathematically model the RVE parameter effects and their interactions over the modulus of elasticity response. The model was finally employed in an optimization analysis to arrive at an optimal set of RVE parameters that minimizes the difference between the predicted and experimental moduli of elasticity.

Two crystalline modifications of RuO4

International Nuclear Information System (INIS)

Pley, Martin; Wickleder, Mathias S.

2005-01-01

RuO 4 was prepared by oxidation of elemental ruthenium. Two different modifications were obtained and investigated by X-ray single crystal diffraction. RuO 4 -I has cubic symmetry (P4; - 3n,Z=8,a=8.509(1)A), and two independent tetrahedral molecules are present in the unit cell. Within the standard uncertainties in both molecules the distances Ru-O are 1.695A. The second modification, RuO 4 -II, is monoclinic (C2/c,Z=4,a=9.302(4)A,b=4.3967(10)A,c=8.454(4)A,β=116.82(3) o ) and isotypic with OsO 4 . There is one independent molecule in the unit cell, which shows distances Ru-O of 1.697 and 1.701A, respectively

Cell phone recycling experiences in the United States and potential recycling options in Brazil.

Science.gov (United States)

Silveira, Geraldo T R; Chang, Shoou-Yuh

2010-11-01

This paper presents an overview of cell phone recycling programs currently available in the United States. At the same time, it also provides analyses of the current recycling situation and possible recycling alternatives for Brazil. Although there are several recycling options in the United States, collection rates are still only 10% of all potential devices because customers are not aware of these possibilities. The whole system is financially based on reselling refurbished cell phones and recycled materials to developing countries which represent an effective and strong market. Several recyclers offer funds to collection partners who are either charities or who work with charities while obtaining the materials that they need in order to run their operations. A mobile phone recycling system for Brazil considering the United States experience and the Extended Producer Responsibility (EPR) principle is suggested. A deposit/refund/advance-recycling fee is proposed which might be implemented as a voluntary industrial initiative managed by PRO Brazil, a producer responsibility organization. One widespread public-private agreement will integrate all mobile phone stakeholders, and environmental education actions and promotional events will promote citizen's participation. Copyright © 2010 Elsevier Ltd. All rights reserved.

Molten Salt Breeder Reactor Analysis Based on Unit Cell Model

Energy Technology Data Exchange (ETDEWEB)

Jeong, Yongjin; Choi, Sooyoung; Lee, Deokjung [Ulsan National Institute of Science and Technology, Ulsan (Korea, Republic of)

2014-05-15

Contemporary computer codes like the MCNP6 or SCALE are only good for solving a fixed solid fuel reactor. However, due to the molten-salt fuel, MSR analysis needs some functions such as online reprocessing and refueling, and circulating fuel. J. J. Power of Oak Ridge National Laboratory (ORNL) suggested in 2013 a method for simulating the Molten Salt Breeder Reactor (MSBR) with SCALE, which does not support continuous material processing. In order to simulate MSR characteristics, the method proposes dividing a depletion time into short time intervals and batchwise reprocessing and refueling at each step. We are applying this method by using the MCNP6 and PYTHON and NEWT-TRITON-PYTHON and PYTHON code systems to MSBR. This paper contains various parameters to analyze the MSBR unit cell model such as the multiplication factor, breeding ratio, change of amount of fuel, amount of fuel feeding, and neutron flux distribution. The result of MCNP6 and NEWT module in SCALE show some difference in depletion analysis, but it still seems that they can be used to analyze MSBR. Using these two computer code system, it is possible to analyze various parameters for the MSBR unit cells such as the multiplication factor, breeding ratio, amount of material, total feeding, and neutron flux distribution. Furthermore, the two code systems will be able to be used for analyzing other MSR model or whole core models of MSR.

Molten Salt Breeder Reactor Analysis Based on Unit Cell Model

International Nuclear Information System (INIS)

Jeong, Yongjin; Choi, Sooyoung; Lee, Deokjung

2014-01-01

Contemporary computer codes like the MCNP6 or SCALE are only good for solving a fixed solid fuel reactor. However, due to the molten-salt fuel, MSR analysis needs some functions such as online reprocessing and refueling, and circulating fuel. J. J. Power of Oak Ridge National Laboratory (ORNL) suggested in 2013 a method for simulating the Molten Salt Breeder Reactor (MSBR) with SCALE, which does not support continuous material processing. In order to simulate MSR characteristics, the method proposes dividing a depletion time into short time intervals and batchwise reprocessing and refueling at each step. We are applying this method by using the MCNP6 and PYTHON and NEWT-TRITON-PYTHON and PYTHON code systems to MSBR. This paper contains various parameters to analyze the MSBR unit cell model such as the multiplication factor, breeding ratio, change of amount of fuel, amount of fuel feeding, and neutron flux distribution. The result of MCNP6 and NEWT module in SCALE show some difference in depletion analysis, but it still seems that they can be used to analyze MSBR. Using these two computer code system, it is possible to analyze various parameters for the MSBR unit cells such as the multiplication factor, breeding ratio, amount of material, total feeding, and neutron flux distribution. Furthermore, the two code systems will be able to be used for analyzing other MSR model or whole core models of MSR

Increased numbers of spleen colony forming units in B cell deficient CBA/N mice

International Nuclear Information System (INIS)

Wiktor-Jedrzejczak, W.; Krupienicz, A.; Scher, I.

1986-01-01

The formation of exogenous and endogenous spleen colonies was studied in immune-defective mice expressing the CBA/N X-linked xid gene. Bone marrow and spleen cells of immune deficient mice formed increased numbers of eight-day exogenous spleen colonies when transferred to either normal or B cell deficient lethally irradiated recipients. Moreover, defective mice showed increased formation of five-day endogenous spleen colonies (derived from transient endogenous colony forming units; T-CFU) and of ten-day endogenous spleen colonies (derived from CFU-S). Among the possible mechanisms responsible for the observed effects, the most probable appears the one in which decreased numbers of B cell precursors stimulate stem cell pools through a feedback mechanism. (orig.) [de

Absolute Configuration of Andrographolide and Its Proliferation of Osteoblast Cell Lines

Science.gov (United States)

Chantrapromma, S.; Boonnak, N.; Pitakpornpreecha, T.; Yordthong, T.; Chidan Kumar, C. S.; Fun, H. K.

2018-05-01

Andrographolide, C20H30O5, is a labdane diterpenoid which was isolated from the leave of Andrographis paniculata. Its crystal structure is determined by single crystal X-ray diffraction: monoclinic, sp. gr. P21, Z = 2. Absolute configuration is determined by the refinement of the Flack parameter to 0.21(19). In the crystal, molecules are linked by O-H···O hydrogen bonds and C-H···O interactions into two dimensional network parallel to the (001) plane. Its proliferation of osteoblast cell lines is reported.

Theoretical characterization and design of small molecule donor material containing naphthodithiophene central unit for efficient organic solar cells.

Science.gov (United States)

Duan, Yu-Ai; Geng, Yun; Li, Hai-Bin; Jin, Jun-Ling; Wu, Yong; Su, Zhong-Min

2013-07-15

To seek for high-performance small molecule donor materials used in heterojunction solar cell, six acceptor-donor-acceptor small molecules based on naphtho[2,3-b:6,7-b']dithiophene (NDT) units with different acceptor units were designed and characterized using density functional theory and time-dependent density functional theory. Their geometries, electronic structures, photophysical, and charge transport properties have been scrutinized comparing with the reported donor material NDT(TDPP)2 (TDPP  =  thiophene-capped diketopyrrolopyrrole). The open circuit voltage (V(oc)), energetic driving force(ΔE(L-L)), and exciton binding energy (E(b)) were also provided to give an elementary understanding on their cell performance. The results reveal that the frontier molecular orbitals of 3-7 match well with the acceptor material PC61 BM, and compounds 3-5 were found to exhibit the comparable performances to 1 and show promising potential in organic solar cells. In particular, comparing with 1, system 7 with naphthobisthiadiazole acceptor unit displays broader absorption spectrum, higher V(oc), lower E(b), and similar carrier mobility. An in-depth insight into the nature of the involved excited states based on transition density matrix and charge density difference indicates that all S1 states are mainly intramolecular charge transfer states with the charge transfer from central NDT unit to bilateral acceptor units, and also imply that the exciton of 7 can be dissociated easily due to its large extent of the charge transfer. In a word, 7 maybe superior to 1 and may act as a promising donor candidate for organic solar cell. Copyright © 2013 Wiley Periodicals, Inc.

Synthesis and characterization of polymorphs of photoluminescent Eu(III)-(2,5-furandicarboxylic acid, oxalic acid) MOFs

Science.gov (United States)

Shi, Fa-Nian; Ananias, Duarte; Yang, Ting-Hai; Rocha, João

2013-08-01

A novel metal organic framework (MOF) formulated as [Eu(H2O)2(fdc)(ox)0.5·(H2O)]n (1, fdc2-=2,5-furandicarboxylate, ox2-=oxalate), was hydrothermally synthesized via in situ ox2- generation from the partial decomposition of the fdc2- ligand. This material crystallizes in the monoclinic space group C2/c, unit cell parameters of 1: a=16.7570(10), b=10.5708(7), c=13.5348(14) Å, β=116.917(2)° (Z=8), and exhibits a three-dimensional (3D)-porous framework, with guest water molecules residing in the channel linking all other ligands (H2O, ox2-and fdc2-) via hydrogen bonding interactions. Compound 2 is a polymorph of 1 crystallizing in monoclinic P21/c space group. The photoluminescence properties of 1 and 2 were studied at room temperature. The spectra show the typical Eu3+ red emission and the differences observed reflects the slightly different structures of these polymorphs.

The crystal structure of bøgvadite (Na2SrBa2Al4F20)

DEFF Research Database (Denmark)

Balic Zunic, Tonci

2014-01-01

The crystal structure of bøgvadite, Na2SrBa2Al4F20, has been solved and refined to a R1 factor of 4.4% from single-crystal data (MoKα X-ray diffraction, CCD area detector) on a sample from the cryolite deposit at Ivittuut, SW Greenland. Bøgvadite is monoclinic, P21/n space group, with unit cell...... parameters a= 7.134(1), b= 19.996(3) and c= 5.3440(8) Å, β = 90.02(1)o. A close proximity of the crystal structure to an orthorhombic symmetry and the presence of the two twin components in a nearly 1:1 ratio suggest that the investigated bøgvadite crystal has originally formed as a high......-temperature orthorhombic polymorph which on cooling transformed to the stable low temperature monoclinic structure. The bøgvadite crystal structure has groupings of cation-fluoride coordination polyhedra similar to those found in the crystal structures of the genetically closely associated minerals jarlite...

SYNTHESIS, CRYSTAL STRUCTURE AND ANTIOXIDANT POTENTIAL OF DI-(TV-CINNAMYL) FLUOXETINE CHLORIDE

OpenAIRE

KANWAL, NOSHEEN; SAHIN, ONUR; HUSAAIN, ERUM A; ULLAHKHAN, ISLAM; BUYUKGUNGOR, ORHAN

2013-01-01

A new derivative of Fluoxetine, N,N-dicinnamyl-N-methyl-3-phenyl-3- [4-(trifluoromethyl) phenoxy]butan-1-aminium chloride hydrate [Di-(N-Cinnamyl) Fluoxetine Chloride hydrate] was synthesized and characterized by single-crystal X-ray diffraction studies, elemental analyzer, thermogravimetric and FTIR spectroscopy analysis. The titled compound [C35H37ClF3NO2] crystallized in monoclinic, having unit cell parameters a = 19.155(14) A°, b = 9.193(5) A°, c = 18.596(13) A° and belongs to P2(1)/c spa...

The crystal structure of barikaite

DEFF Research Database (Denmark)

Makovicky, Emil; Topa, Dan

2013-01-01

Electron microprobe analysis of barikaite (Topa et al., 2013) indicates the chemical formula Ag2.90Tl0.04Pb9.31As11.26Sb8.12S40.37. Barikaite is monoclinic, with a 8.533(1) Å, b 8.075(1) Å, c 24.828(2) Å, and β 99.077(1)°; unit-cell volume 1689.2 Å3 and the space-group setting is P21/n. This comp......-occupied and Sb-occupied sites are distributed in a chess-board-like scheme...

Crystals of Human Serum Albumin for Use in Genetic Engineering and Rational Drug Design

Science.gov (United States)

Carter, Daniel C. (Inventor)

1994-01-01

This invention pertains to crystals of serum albumin and processes for growing them. The purpose of the invention is to provide crystals of serum albumin which can be studied to determine binding sites for drugs. Form 2 crystals grow in the monoclinic space P2(sub 1), and possesses the following unit cell constraints: a = 58.9 +/- 7, b = 88.3 +/- 7, c = 60.7 +/- 7, Beta = 101.0 +/- 2 degrees. One advantage of the invention is that it will allow rational drug design

In situ disordering of monoclinic titanium monoxide Ti5O5 studied by transmission electron microscope TEM.

Science.gov (United States)

Rempel, А А; Van Renterghem, W; Valeeva, А А; Verwerft, M; Van den Berghe, S

2017-09-07

The superlattice and domain structures exhibited by ordered titanium monoxide Ti 5 O 5 are disrupted by low energy electron beam irradiation. The effect is attributed to the disordering of the oxygen and titanium sublattices. This disordering is caused by the displacement of both oxygen and titanium atoms by the incident electrons and results in a phase transformation of the monoclinic phase Ti 5 O 5 into cubic B1 titanium monoxide. In order to determine the energies required for the displacement of titanium or oxygen atoms, i.e. threshold displacement energies, a systematic study of the disappearance of superstructure reflections with increasing electron energy and electron bombardment dose has been performed in situ in a transmission electron microscope (TEM). An incident electron energy threshold between 120 and 140 keV has been observed. This threshold can be ascribed to the displacements of titanium atoms with 4 as well as with 5 oxygen atoms as nearest neighbors. The displacement threshold energy of titanium atoms in Ti 5 O 5 corresponding with the observed incident electron threshold energy lies between 6.0 and 7.5 eV. This surprisingly low value can be explained by the presence of either one or two vacant oxygen lattice sites in the nearest neighbors of all titanium atoms.

A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium.

Science.gov (United States)

McCarron, Daniel J; Hughes, Ifan G; Tierney, Patrick; Cornish, Simon L

2007-09-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D(2) transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude.

A heated vapor cell unit for dichroic atomic vapor laser lock in atomic rubidium

International Nuclear Information System (INIS)

McCarron, Daniel J.; Hughes, Ifan G.; Tierney, Patrick; Cornish, Simon L.

2007-01-01

The design and performance of a compact heated vapor cell unit for realizing a dichroic atomic vapor laser lock (DAVLL) for the D 2 transitions in atomic rubidium is described. A 5 cm long vapor cell is placed in a double-solenoid arrangement to produce the required magnetic field; the heat from the solenoid is used to increase the vapor pressure and correspondingly the DAVLL signal. We have characterized experimentally the dependence of important features of the DAVLL signal on magnetic field and cell temperature. For the weaker transitions both the amplitude and gradient of the signal are increased by an order of magnitude

High quality-factor fano metasurface comprising a single resonator unit cell

Science.gov (United States)

Sinclair, Michael B.; Warne, Larry K.; Basilio, Lorena I.; Langston, William L.; Campione, Salvatore; Brener, Igal; Liu, Sheng

2017-06-20

A new monolithic resonator metasurface design achieves ultra-high Q-factors while using only one resonator per unit cell. The metasurface relies on breaking the symmetry of otherwise highly symmetric resonators to induce intra-resonator mixing of bright and dark modes (rather than inter-resonator couplings), and is scalable from the near-infrared to radio frequencies and can be easily implemented in dielectric materials. The resulting high-quality-factor Fano metasurface can be used in many sensing, spectral filtering, and modulation applications.

Identification of two distinct chromosome 12-derived amplification units in neuroblastoma cell line NGP

NARCIS (Netherlands)

van Roy, N.; Forus, A.; Myklebost, O.; Cheng, N. C.; Versteeg, R.; Speleman, F.

1995-01-01

The neuroblastoma cell line NGP contains two homogeneously staining regions (hsr). One of these hsrs contains MYCN sequences. Reverse painting experiments demonstrated that the second HSR consisted of two chromosome 12-derived amplification units, located at 12q14-15 and 12q24. Southern blot and

Upper and lower bounds on the set of recoverable strains and on effective energies in cubic-to-monoclinic martensitic phase transformations

Directory of Open Access Journals (Sweden)

Schlömerkemper Anja

2015-01-01

Full Text Available A major open problem in the mathematical analysis of martensitic phase transformations is the derivation of explicit formulae for the set of recoverable strains and for the relaxed energy of the system. These are governed by the mathematical notion of quasiconvexity. Here we focus on bounds on these quasiconvex hulls and envelopes in the setting of geometrically-linear elasticity. Firstly, we will present mathematical results on triples of transformation strains. This yields further insight into the quasiconvex hull of the twelve transformation strains in cubic-to-monoclinic phase transformations. Secondly, we consider bounds on the energy of such materials based on the so-called energy of mixing thus obtaining a lamination upper bound on the quasiconvex envelope of the energy. Here we present a new algorithm that yields improved upper bounds and allows us to relate numerical results for the lamination upper bound on the energy with theoretical inner bounds on the quasiconvex hull of triples of transformation strains.

Single-unit-cell layer established Bi 2 WO 6 3D hierarchical architectures: Efficient adsorption, photocatalysis and dye-sensitized photoelectrochemical performance

Energy Technology Data Exchange (ETDEWEB)

Huang, Hongwei; Cao, Ranran; Yu, Shixin; Xu, Kang; Hao, Weichang; Wang, Yonggang; Dong, Fan; Zhang, Tierui; Zhang, Yihe

2017-12-01

Single-layer catalysis sparks huge interests and gains widespread attention owing to its high activity. Simultaneously, three-dimensional (3D) hierarchical structure can afford large surface area and abundant reactive sites, contributing to high efficiency. Herein, we report an absorbing single-unit-cell layer established Bi2WO6 3D hierarchical architecture fabricated by a sodium dodecyl benzene sulfonate (SDBS)-assisted assembled strategy. The DBS- long chains can adsorb on the (Bi2O2)2+ layers and hence impede stacking of the layers, resulting in the single-unit-cell layer. We also uncovered that SDS with a shorter chain is less effective than SDBS. Due to the sufficient exposure of surface O atoms, single-unit-cell layer 3D Bi2WO6 shows strong selectivity for adsorption on multiform organic dyes with different charges. Remarkably, the single-unit-cell layer 3D Bi2WO6 casts profoundly enhanced photodegradation activity and especially a superior photocatalytic H2 evolution rate, which is 14-fold increase in contrast to the bulk Bi2WO6. Systematic photoelectrochemical characterizations disclose that the substantially elevated carrier density and charge separation efficiency take responsibility for the strengthened photocatalytic performance. Additionally, the possibility of single-unit-cell layer 3D Bi2WO6 as dye-sensitized solar cells (DSSC) has also been attempted and it was manifested to be a promising dye-sensitized photoanode for oxygen evolution reaction (ORR). Our work not only furnish an insight into designing single-layer assembled 3D hierarchical architecture, but also offer a multi-functional material for environmental and energy applications.

The Daniell cell, Ohm's law, and the emergence of the International System of Units

Science.gov (United States)

Jayson, Joel S.

2014-01-01

Telegraphy originated in the 1830s and 40 s and flourished in the following decades but with a patchwork of electrical standards. Electromotive force was for the most part measured in units of the predominant Daniell cell, but each telegraphy company had their own resistance standard. In 1862, the British Association for the Advancement of Science formed a committee to address this situation. By 1873, they had given definition to the electromagnetic system of units (emu) and defined the practical units of the ohm as 109 emu units of resistance and the volt as 108 emu units of electromotive force. These recommendations were ratified and expanded upon in a series of international congresses held between 1881 and 1904. A proposal by Giovanni Giorgi in 1901 took advantage of a coincidence between the conversion of the units of energy in the emu system (the erg) and in the practical system (the Joule). As it was, the same conversion factor existed between the cgs based emu system and a theretofore undefined MKS system. By introducing another unit X (where X could be any of the practical electrical units), Giorgi demonstrated that a self-consistent MKSX system was tenable without the need for multiplying factors. Ultimately, the ampere was selected as the fourth unit. It took nearly 60 years, but in 1960, Giorgi's proposal was incorporated as the core of the newly inaugurated International System of Units (SI). This article surveys the physics, physicists, and events that contributed to those developments.

A monoclinic polymorph of (1E,5E)-1,5-bis­(2-hy­droxy­benzyl­idene)thio­carbono­hydrazide

Science.gov (United States)

Schmitt, Bonell; Gerber, Thomas; Hosten, Eric; Betz, Richard

2011-01-01

The title compound, C15H14N4O2S, is a derivative of thio­ureadihydrazide. In contrast to the previously reported polymorph (ortho­rhom­bic, space group Pbca, Z = 8), the current study revealed monoclinic symmetry (space group P21/n, Z = 4). The mol­ecule shows non-crystallographic C 2 as well as approximate C s symmetry. Intra­molecular bifurcated O—H⋯(N,S) hydrogen bonds, are present. In the crystal, inter­molecular N—H⋯S hydrogen bonds and C—H⋯π contacts connect the mol­ecules into undulating chains along the b axis. The shortest centroid–centroid distance between two aromatic systems is 4.5285 (12) Å. PMID:22091213

Purification, crystallization and preliminary X-ray diffraction studies of D-tagatose 3-epimerase from Pseudomonas cichorii.

Science.gov (United States)

Yoshida, Hiromi; Yamada, Mitsugu; Nishitani, Takeyori; Takada, Goro; Izumori, Ken; Kamitori, Shigehiro

2007-02-01

D-Tagatose 3-epimerase (D-TE) from Pseudomonas cichorii catalyzes the epimerization of various ketohexoses at the C3 position. The epimerization of D-psicose has not been reported with epimerases other than P. cichorii D-TE and D-psicose 3-epimerase from Agrobacterium tumefaciens. Recombinant P. cichorii D-TE has been purified and crystallized. Crystals of P. cichorii D-TE were obtained by the sitting-drop method at room temperature. The crystal belongs to the monoclinic space group P2(1), with unit-cell parameters a = 76.80, b = 94.92, c = 91.73 A, beta = 102.82 degrees . Diffraction data were collected to 2.5 A resolution. The asymmetric unit is expected to contain four molecules.

Overexpression, purification, crystallization and preliminary X-ray analysis of uracil N-glycosylase from Mycobacterium tuberculosis in complex with a proteinaceous inhibitor

Energy Technology Data Exchange (ETDEWEB)

Singh, Prem [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India); Talawar, Ramappa K.; Krishna, P. D. V.; Varshney, Umesh [Department of Microbiology and Cell Biology, Indian Institute of Science, Bangalore 560 012 (India); Vijayan, M., E-mail: mv@mbu.iisc.ernet.in [Molecular Biophysics Unit, Indian Institute of Science, Bangalore 560 012 (India)

2006-12-01

Uracil N-glycosylase from M. tuberculosis has been crystallized in complex with a proteinaceous inhibitor (Ugi) and X-ray diffraction data have been collected. Uracil N-glycosylase is an enzyme which initiates the pathway of uracil-excision repair of DNA. The enzyme from Mycobacterium tuberculosis was co-expressed with a proteinaceous inhibitor from Bacillus subtilis phage and was crystallized in monoclinic space group C2, with unit-cell parameters a = 201.14, b = 64.27, c = 203.68 Å, β = 109.7°. X-ray data from the crystal have been collected for structure analysis.

Overexpression, purification, crystallization and preliminary X-ray analysis of uracil N-glycosylase from Mycobacterium tuberculosis in complex with a proteinaceous inhibitor

International Nuclear Information System (INIS)

Singh, Prem; Talawar, Ramappa K.; Krishna, P. D. V.; Varshney, Umesh; Vijayan, M.

2006-01-01

Uracil N-glycosylase from M. tuberculosis has been crystallized in complex with a proteinaceous inhibitor (Ugi) and X-ray diffraction data have been collected. Uracil N-glycosylase is an enzyme which initiates the pathway of uracil-excision repair of DNA. The enzyme from Mycobacterium tuberculosis was co-expressed with a proteinaceous inhibitor from Bacillus subtilis phage and was crystallized in monoclinic space group C2, with unit-cell parameters a = 201.14, b = 64.27, c = 203.68 Å, β = 109.7°. X-ray data from the crystal have been collected for structure analysis

NH4In(SeO4)2x4H2O crystal structure interpretation

International Nuclear Information System (INIS)

Soldatov, E.A.; Kuz'min, Eh.A.; Ilyukhin, V.V.

1979-01-01

The rhomb method has been applied to interpret the structure of monoclinic ammonium indium selenate NH 4 In(SeO 4 ) 2 x4H 2 O the elementary cell of which contains Z=4 formula units (a=10.728, b=9.434, c=11.086 A, γ=101.58). The space group is P2 1 /b. The structure foundation is composed of [In(SeO 4 ) 2 x2H 2 O] 1- mixed layers parallel to (100). ''Free'' H 2 O molecules and NH 4 + cations are situated between the layers

Low temperature phase transition and crystal structure of CsMgPO{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Orlova, Maria, E-mail: maria.p.orlova@gmail.com [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Khainakov, Sergey [Departamento de Química Física y Analítica, Universidad de Oviedo—CINN, 33006 Oviedo (Spain); Servicios Científico Técnicos, Universidad de Oviedo, 33006 Oviedo (Spain); Michailov, Dmitriy [Department of Chemistry, University of Nizhny Novgorod, 23 Gagarin av., Nizhny Novgorod 603950 (Russian Federation); Perfler, Lukas [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Langes, Christoph [Institute of Pharmacy, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Kahlenberg, Volker [Institute of Mineralogy and Petrography, University of Innsbruck, Innrain 52, Innsbruck 6020 (Austria); Orlova, Albina [Department of Chemistry, University of Nizhny Novgorod, 23 Gagarin av., Nizhny Novgorod 603950 (Russian Federation)

2015-01-15

CsMgPO{sub 4} doped with radioisotopes is a promising compound for usage as a radioactive medical source. However, a low temperature phase transition at temperatures close to ambient conditions (∼−40 °C) was observed. Information about such kind of structural changes is important in order to understand whether it can cause any problem for medical use of this compound. The phase transition has been investigated in detail using synchrotron powder diffraction, Raman spectroscopy and DFT calculations. The structure undergoes a transformation from an orthorhombic modification, space group Pnma (RT phase) to a monoclinic polymorph, space group P2{sub 1}/n (LT phase). New LT modification adopts similar to RT but slightly distorted unit cell: a=9.58199(2) Å, b=8.95501(1) Å, c=5.50344(2) Å, β=90.68583(1)°, V=472.198(3) Å{sup 3}. CsMgPO{sub 4} belongs to the group of framework compounds and is made up of strictly alternating MgO{sub 4}- and PO{sub 4}-tetrahedra sharing vertices. The cesium counter cations are located in the resulting channel-like cavities. Upon the transformation a combined tilting of the tetrahedra is observed. A comparison with other phase transitions in ABW-type framework compounds is given. - Graphical abstract: Structural behavior of β-tridymite-type phosphate CsMgPO{sub 4}, considered as potential chemical form for radioactive Cs-source has been studied at near ambient temperatures. A phase transition at (∼−40 °C) has been found and investigated. It has been established that the known orthorhombic RT modification, space group Pnma, adopts a monoclinic cell with space group P2{sub 1}/n at low temperatures. In this paper, we present results of structural analysis of changes accompanying this phase transition and discuss its possible impact on the application properties. - Highlights: • β-Tridymite type phosphate CsMgPO{sub 4} undergoes so called translationengleiche phase transition of index 2 at −40 °C. • The structure

Electron mobility in monoclinic β-Ga2O3—Effect of plasmon-phonon coupling, anisotropy, and confinement

Science.gov (United States)

Ghosh, Krishnendu; Singisetti, Uttam

2017-11-01

This work reports an investigation of electron transport in monoclinic \\beta-Ga2O3 based on a combination of density functional perturbation theory based lattice dynamical computations, coupling calculation of lattice modes with collective plasmon oscillations and Boltzmann theory based transport calculations. The strong entanglement of the plasmon with the different longitudinal optical (LO) modes make the role LO-plasmon coupling crucial for transport. The electron density dependence of the electron mobility in \\beta-Ga2O3 is studied in bulk material form and also in the form of two-dimensional electron gas. Under high electron density a bulk mobility of 182 cm2/ V.s is predicted while in 2DEG form the corresponding mobility is about 418 cm2/V.s when remote impurities are present at the interface and improves further as the remote impurity center moves away from the interface. The trend of the electron mobility shows promise for realizing high electron mobility in dopant isolated electron channels. The experimentally observed small anisotropy in mobility is traced through a transient Monte Carlo simulation. It is found that the anisotropy of the IR active phonon modes is responsible for giving rise to the anisotropy in low-field electron mobility.

Interconnection between the geometry and the structure of unit cells of substances in inorganic chemistry

International Nuclear Information System (INIS)

Eliseev, A.A.; Kuz'micheva, G.M.

1979-01-01

Regularity of interconnection between the geometry and the structure of elementary cells of inorganic compounds is investigated. Structural motives on the basis of NaCl structure for all phases of rare earth chalcogenides are built. It is shown that compounds (phases of variable content), detected on 23 (out of 48 possible) state diagrams of rare earths chalcogen binary systems are closely bound both from the viewpoint of geometric dimensions of elementary cells and structural motives. It is shown that using ion representations the number of formula units in the cell of a new rare earth chalcogenide can be calculated and its structural motif can be built

Monoclinic β-Li{sub 2}TiO{sub 3} nanocrystalline particles employing novel urea assisted solid state route: Synthesis, characterization and sintering behavior

Energy Technology Data Exchange (ETDEWEB)

Tripathi, Biranchi M., E-mail: biranchi.barc@gmail.com [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India); Mohanty, Trupti; Prakash, Deep [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India); Tyagi, A.K. [Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085 (India); Sinha, P.K. [Powder Metallurgy Division, Bhabha Atomic Research Centre, Vashi Complex, Navi Mumbai 400705 (India)

2017-07-15

Pure phase monoclinic nano-crystalline Li{sub 2}TiO{sub 3} powder was synthesized by a novel urea assisted solid state synthesis method using readily available and economical precursors. A single phase and well crystalline Li{sub 2}TiO{sub 3} powder has been obtained at slightly lower temperature (600–700 °C) and shorter duration (2 h) as compared to the conventional solid state method. The proposed method has significant advantages in comparison to other viable methods mainly in terms of phase purity, powder properties and sinterability. Analysis of chemical composition using inductively coupled plasma atomic emission spectroscopy (ICP-AES) shows no loss of lithium from Li{sub 2}TiO{sub 3} in the proposed method. The emergence of monoclinic Li{sub 2}TiO{sub 3} phase was confirmed by X-ray diffraction (XRD) pattern of as-synthesized powder. The crystallite size of Li{sub 2}TiO{sub 3} powder was calculated to be in the range of 15–80 nm, which varied as a function of urea composition and temperature. The morphology of as-prepared Li{sub 2}TiO{sub 3} powders was examined by scanning electron microscope (SEM). The effect of urea composition on phase and morphology was investigated so as to delineate the role of urea. Upon sintering at < 1000 °C temperature, the Li{sub 2}TiO{sub 3} powder compact attained about 98% of the theoretical density with fine grained (grain size: 2–3 μm) microstructure. It indicates excellent sinter-ability of Li{sub 2}TiO{sub 3} powder synthesized by the proposed method. The fine grained structure is desirable for better tritium breeding performance of Li{sub 2}TiO{sub 3}. Electrochemical impedance spectroscopy at variable temperature showed good electrical properties of Li{sub 2}TiO{sub 3}. The proposed method is simple, anticipated to be cost effective and convenient to realise for large scale production of phase pure nanocrystalline and having significantly enhanced sinter-ability Li{sub 2}TiO{sub 3} powder.

Regulations in the United States for cell transplantation clinical trials in neurological diseases

Institute of Scientific and Technical Information of China (English)

He Zhu; Yuanqing Tan; Qi Gu; Weifang Han; Zhongwen Li; Jason S Meyer; Baoyang Hu

2015-01-01

Objective: This study aimed to use a systematic approach to evaluate the current utilization, safety, and effectiveness of cell therapies for neurological diseases in human. And review the present regulations, considering United States (US) as a representative country, for cell transplantation in neurological disease and discuss the challenges facing the field of neurology in the coming decades. Methods:A detailed search was performed in systematic literature reviews of cellular‐based therapies in neurological diseases, using PubMed, web of science, and clinical trials. Regulations of cell therapy products used for clinical trials were searched from the Food and Drug Administration (FDA) and the National Institutes of Health (NIH). Results: Seven most common types of cell therapies for neurological diseases have been reported to be relatively safe with varying degrees of neurological recovery. And a series of regulations in US for cellular therapy was summarized including preclinical evaluations, sourcing material, stem cell manufacturing and characterization, cell therapy product, and clinical trials. Conclusions:Stem cell‐based therapy holds great promise for a cure of such diseases and will value a growing population of patients. However, regulatory permitting activity of the US in the sphere of stem cells, technologies of regenerative medicine and substitutive cell therapy are selective, theoretical and does not fit the existing norm and rules. Compiled well‐defined regulations to guide the application of stem cell products for clinical trials should be formulated.

THE FEATURES OF CONNEXINS EXPRESSION IN THE CELLS OF NEUROVASCLAR UNIT IN NORMAL CONDITIONS AND HYPOXIA IN VITRO

Directory of Open Access Journals (Sweden)

A. V. Morgun

2014-01-01

Full Text Available The aim of this research was to assess a role of connexin 43 (Cx43 and associated molecule CD38 in the regulation of cell-cell interactions in the neurovascular unit (NVU in vitro in physiological conditions and in hypoxia.Materials and methods. The study was done using the original neurovascular unit model in vitro. The NVU consisted of three cell types: neurons, astrocytes, and cerebral endothelial cells derived from rats. Hypoxia was induced by incubating cells with sodium iodoacetate for 30 min at37 °C in standard culture conditions.Results. We investigated the role of connexin 43 in the regulation of cell interactions within the NVU in normal and hypoxic injury in vitro. We found that astrocytes were characterized by high levels of expression of Cx43 and low level of CD38 expression, neurons demonstrated high levels of CD38 and low levels of Cx43. In hypoxic conditions, the expression of Cx43 and CD38 in astrocytes markedly increased while CD38 expression in neurons decreased, however no changes were found in endothelial cells. Suppression of Cx43 activity resulted in down-regulation of CD38 in NVU cells, both in physiological conditions and at chemical hypoxia.Conclusion. Thus, the Cx-regulated intercellular NAD+-dependent communication and secretory phenotype of astroglial cells that are the part of the blood-brain barrier is markedly changed in hypoxia.

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

Science.gov (United States)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Failure mechanisms of additively manufactured porous biomaterials: Effects of porosity and type of unit cell.

Science.gov (United States)

Kadkhodapour, J; Montazerian, H; Darabi, A Ch; Anaraki, A P; Ahmadi, S M; Zadpoor, A A; Schmauder, S

2015-10-01

Since the advent of additive manufacturing techniques, regular porous biomaterials have emerged as promising candidates for tissue engineering scaffolds owing to their controllable pore architecture and feasibility in producing scaffolds from a variety of biomaterials. The architecture of scaffolds could be designed to achieve similar mechanical properties as in the host bone tissue, thereby avoiding issues such as stress shielding in bone replacement procedure. In this paper, the deformation and failure mechanisms of porous titanium (Ti6Al4V) biomaterials manufactured by selective laser melting from two different types of repeating unit cells, namely cubic and diamond lattice structures, with four different porosities are studied. The mechanical behavior of the above-mentioned porous biomaterials was studied using finite element models. The computational results were compared with the experimental findings from a previous study of ours. The Johnson-Cook plasticity and damage model was implemented in the finite element models to simulate the failure of the additively manufactured scaffolds under compression. The computationally predicted stress-strain curves were compared with the experimental ones. The computational models incorporating the Johnson-Cook damage model could predict the plateau stress and maximum stress at the first peak with less than 18% error. Moreover, the computationally predicted deformation modes were in good agreement with the results of scaling law analysis. A layer-by-layer failure mechanism was found for the stretch-dominated structures, i.e. structures made from the cubic unit cell, while the failure of the bending-dominated structures, i.e. structures made from the diamond unit cells, was accompanied by the shearing bands of 45°. Copyright © 2015 Elsevier Ltd. All rights reserved.

The Application of Load-cell Technique in the Study of Armour Unit Responses to Impact Loads Tests

DEFF Research Database (Denmark)

Burcharth, H. F.; Liu, Z.

1995-01-01

The slender, complex types of armour units, such as Tetrapods and Dolosse are widely used for rubble mound breakwaters. Many of the recent failures of such structures were caused by unforeseen early breakage of the units, thus revealing an in balance between the strength (structural integrity......) of the units and the hydraulic stability (resistance to displacements) of the armour layers. Breakage is caused by stresses from static, pulsating and impact loads. Impact load generated stresses are difficult to investigate due to non-linear scaling laws. The paper describes a method by which impact loads on....... slender armour units can be studied. by load-cell technique. Moreover, the paper presents DoJos design diagrams for the prediction of both breakage and hydraulic stability...

Conspicuous variation of the lattice unit cell in the pavonite homologous series and its relation with cation/anion occupational modulations

Energy Technology Data Exchange (ETDEWEB)

Perez-Mato, J.M., E-mail: jm.perez-mato@ehu.es [Dpto. de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, UPV/EHU, Apartado 644, 48080 Bilbao (Spain); Elcoro, Luis [Dpto. de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, UPV/EHU, Apartado 644, 48080 Bilbao (Spain); Makovicky, Emil [Department of Geography and Geology, University of Copenhagen, Øster Voldgade 10, DK-1350 Copenhagen K (Denmark); Topa, Dan [Department of Materials Research and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg (Austria); Petříček, Václav [Institute of Physics, Academy of Sciences of the Czech Republic v.v.i., Na Slovance 2, 182 21 Praha 8 (Czech Republic); Madariaga, Gotzon [Dpto. de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, UPV/EHU, Apartado 644, 48080 Bilbao (Spain)

2013-06-01

Highlights: ► Strong non-uniform variation of unit cell parameters in the pavonite homologous series. ► Conspicuous unit cell variation due to an underlying sub-lattice with cation/anion occupation. ► A modulated model common to the whole series using the superspace formalism proposed. ► Model successfully applied to the {sup 7}P pavonite Ag{sub 3}(Bi,Pb){sub 7}S{sub 12}. ► The model can be applied in a predictive way to other members of the family. - Abstract: The pavonites is a homologous series of sulfosalts with galena-like modules of variable size. A survey of their unit cells reveals that they are severely constrained by the metrics of an underlying common average sublattice. The unit cell of any compound of the series accommodates with high precision an integer number of approximately equal subcells. This explains a peculiar non-uniform variation of the unit cell parameters within the series and evidences that the interface between the galena-like modules, despite having a very different topology, approximately maintains the subperiodicity of the modules, and must therefore be subject to strong steric restrictions. It also implies that cations and anions occupy the nodes of the observed common underlying average sublattice according to a striking alternate cation/anion occupational modulation. This is the starting point for a description of these materials as modulated structures, which can make a proficient use of the approximate atomic positional non-crystallographic correlations caused by their modular character. Under this approach only four parameters suffice to define a realistic approximate model of any member of the series. A full structural characterization of any of the compounds only requires the determination of additional small/smooth modulations. As an example, the case of the {sup 7}P pavonite Ag{sub 3}Bi{sub 6.2}Pb{sub 0.8}S{sub 12}, is analyzed.

Overproduction, purification and preliminary X-ray diffraction analysis of a sulfotransferase from Mycobacterium tuberculosis H37Rv

International Nuclear Information System (INIS)

Tanaka, Shotaro; Moriizumi, Yuuji; Kimura, Makoto; Kakuta, Yoshimitsu

2004-01-01

A sulfotransferase from M. tuberculosis was crystallized and preliminarily analyzed using X-ray diffraction. Sulfotransferase STF1 from the Mycobacterium tuberculosis H37Rv genome was overproduced in Escherichia coli, purified and crystallized using the hanging-drop vapour-diffusion method. The crystals diffract to 1.5 Å resolution using synchrotron radiation at SPring-8. The crystals are monoclinic and belong to space group P2 1 , with unit-cell parameters a = 40.86, b = 95.76, c = 48.04 Å, β = 106.43°. The calculated Matthews coefficient is approximately 2.1 Å 3 Da −1 assuming the presence of one molecule of STF1 in the asymmetric unit. A substrate-binding assay using a PAP–agarose column suggests that STF1 exhibits sulfotransferase activity

A comparative structural and electrochemical study of monoclinic Li3V2(PO4)3/C and rhombohedral Li2.5Na0.5V(2−2x/3)Nix(PO4)3/C

International Nuclear Information System (INIS)

Wang, Wenhui; Chen, Zhenyu; Zhang, Jiaolong; Dai, Changsong; Li, Jiajie; Ji, Dalong

2013-01-01

In order to synthesize pure derivative of rhombohedral Li 3 V 2 (PO 4 ) 3 (LVP), lithium-ion batteries materials Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C (x = 0.03, 0.06, 0.09) and its control, monoclinic Li 3 V 2 (PO 4 ) 3 /C (LVP/C), were prepared by sol–gel method. The samples were investigated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD) spectroscopy, scanning electron microscopy (SEM), Raman spectroscopy, and electrochemical methods. The XRD patterns of Li 2.5 Na 0.5 V (2−2x/3) Ni x (PO 4 ) 3 /C are in good agreement with that of rhombohedral LVP, which indicates that the Na + –Ni 2+ composite doping can change the structure of monoclinic LVP. All the composite doping samples displayed a single flat plateau at 3.7 V in the charge/discharge voltage profile, which is caused by transformation of multi-phase mechanism to single-phase mechanism. For Li 2.5 Na 0.5 V 1.98 Ni 0.03 (PO 4 ) 3 /C, a specific discharge capacity of 108 mAh g −1 was achieved at a 0.5 C charge rate and a 1 C discharge rate, and a 99.0% retention rate of the initial capacity was obtained after 50 cycles

Oxygen self-diffusion mechanisms in monoclinic Zr O2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

Science.gov (United States)

Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

2018-01-01

In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in Zr O2 -related devices and parametrization for continuum transport modeling.

Akt2 and nucleophosmin/B23 function as an oncogenic unit in human lung cancer cells

International Nuclear Information System (INIS)

Kim, Chung Kwon; Nguyen, Truong L.X.; Lee, Sang Bae; Park, Sang Bum; Lee, Kyung-Hoon; Cho, Sung-Woo; Ahn, Jee-Yin

2011-01-01

The signaling network of protein kinase B(PKB)/Akt has been implicated in survival of lung cancer cells. However, understanding the relative contribution of the different isoform of Akt network is nontrival. Here, we report that Akt2 is highly expressed in human lung adenocarcinoma cell line A549 cells. Suppression of Akt2 expression in A549 cells results in notable inhibition of cell poliferation, soft agar growth, and invasion, accompanying by a decrease of nucleophosmin/B23 protein. Overexpression of Akt1 restores cancerous growth of A549 cells in B23-knockdown (KD) cells while Akt2 overexpression did not restore proliferating potential in cells with downregulated B23, thus suggesting Akt2 requires B23 to drive proliferation of lung cancer cell. Loss of functional Akt2 and B23 has similar defects on cell proliferation, apoptotic resistance and cell cycle regulation, while loss of Akt1 has less defects on cell proliferation, survial and cell cycle progression in A549 cells. Moreover, overexpression of B23 rescues the proliferative block induced as a consequence of loss of Akt2. Thus our data suggest that Akt2/B23 functions as an oncogenic unit to drive tumorigenesis of A549 lung cancer cells.

Structural study and crystallography of the major compound of anhydrous cement: tri-calcium silicate; Etude structurale et cristallographie du compose majoritaire du ciment anhydre: le silicate tricalcique

Energy Technology Data Exchange (ETDEWEB)

Noirfontaine, M.N. de

2000-01-01

Anhydrous (Portland) cement is mainly composed of a synthetic material, the clinker, whose major compound is tri-calcium silicate (Ca{sub 3}SiO{sub 5}), often referred as C{sub 3}S with the compact oxides notations, C = CaO et S = SiO{sub 2}. The polymorphism of C{sub 3}S, still not well known, is the main subject of the thesis. Various crystal structures (rhombohedral R, monoclinic M1, M2, M3 and triclinic T1, T2, T3) can be found, depending on temperature and impurities. The only known structures are T1, M1 and M3, involving large unit cells with an orientational disorder of silicate tetrahedra. The single crystal studies exhibit no clear relation between the various polymorphs. Starting from known results from literature single crystal experiments, we establish the metric and structural relations between the different structures. Averaged structures for the T1, M1 and M3 polymorphs are proposed, together with all the matrices of transformation between the unit cells. We also introduce new 1-D, 2-D, and 3-D structural units, which make easier the understanding of the structures of C{sub 3}S, with the result of a better description of the orientational disorder. The effects of impurities on the structure are discussed. In industrial clinkers, impurities stabilize mainly M1 and M3 monoclinic forms. We propose a space group (Pc) and two structural models (a superstructure and an approximate averaged structure) for the M1 form. All the models are validated on synthetic compounds (M3, M2, M1 et T1) and industrial clinkers analysed by X-Ray powder diffraction with Rietveld analysis. (author)

Overexpression, purification, crystallization and preliminary structural studies of catabolic ornithine transcarbamylase from Lactobacillus hilgardii

Energy Technology Data Exchange (ETDEWEB)

Rivas, Blanca de las; Rodríguez, Héctor [Instituto de Fermentaciones Industriales, CSIC, Juan de la Cierva 3, 28006 Madrid (Spain); Angulo, Iván [Grupo de Cristalografía Macromolecular y Biología Estructural, Instituto Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain); Muñoz, Rosario [Instituto de Fermentaciones Industriales, CSIC, Juan de la Cierva 3, 28006 Madrid (Spain); Mancheño, José M., E-mail: xjosemi@iqfr.csic.es [Grupo de Cristalografía Macromolecular y Biología Estructural, Instituto Rocasolano, CSIC, Serrano 119, 28006 Madrid (Spain); Instituto de Fermentaciones Industriales, CSIC, Juan de la Cierva 3, 28006 Madrid (Spain)

2007-07-01

The catabolic ornithine transcarbamylase (cOTC) from L. hilgardii has been overexpressed in E. coli, purified and crystallized under two different experimental conditions. The structure has been solved by the molecular-replacement method using the atomic coordinates of catabolic ornithine transcarbamylase from P. aeruginosa as the search model. The catabolic ornithine transcarbamylase (cOTC; EC 2.1.3.3) from the lactic acid bacteria Lactobacillus hilgardii is a key protein involved in the degradation of arginine during malolactic fermentation. cOTC containing an N-terminal His{sub 6} tag has been overexpressed in Escherichia coli, purified and crystallized under two different experimental conditions using the hanging-drop vapour-diffusion method. Crystals obtained from a solution containing 8%(w/v) PEG 4000, 75 mM sodium acetate pH 4.6 belong to the trigonal space group P321 and have unit-cell parameters a = b = 157.04, c = 79.28 Å. Conversely, crystals grown in 20%(v/v) 2-methyl-2,4-pentanediol, 7.5%(w/v) PEG 4000, 100 mM HEPES pH 7.8 belong to the monoclinic space group C2 and have unit-cell parameters a = 80.06, b = 148.90, c = 91.67 Å, β = 100.25°. Diffraction data were collected in-house to 3.00 and 2.91 Å resolution for trigonal and monoclinic crystals, respectively. The estimated Matthews coefficient for the crystal forms were 2.36 and 2.24 Å{sup 3} Da{sup −1}, respectively, corresponding to 48% and 45% solvent content. In both cases, the results are consistent with the presence of three protein subunits in the asymmetric unit. The structure of cOTC has been determined by the molecular-replacement method using the atomic coordinates of cOTC from Pseudomonas aeruginosa (PDB code) as the search model.

Overexpression, purification, crystallization and preliminary structural studies of catabolic ornithine transcarbamylase from Lactobacillus hilgardii

International Nuclear Information System (INIS)

Rivas, Blanca de las; Rodríguez, Héctor; Angulo, Iván; Muñoz, Rosario; Mancheño, José M.

2007-01-01

The catabolic ornithine transcarbamylase (cOTC) from L. hilgardii has been overexpressed in E. coli, purified and crystallized under two different experimental conditions. The structure has been solved by the molecular-replacement method using the atomic coordinates of catabolic ornithine transcarbamylase from P. aeruginosa as the search model. The catabolic ornithine transcarbamylase (cOTC; EC 2.1.3.3) from the lactic acid bacteria Lactobacillus hilgardii is a key protein involved in the degradation of arginine during malolactic fermentation. cOTC containing an N-terminal His 6 tag has been overexpressed in Escherichia coli, purified and crystallized under two different experimental conditions using the hanging-drop vapour-diffusion method. Crystals obtained from a solution containing 8%(w/v) PEG 4000, 75 mM sodium acetate pH 4.6 belong to the trigonal space group P321 and have unit-cell parameters a = b = 157.04, c = 79.28 Å. Conversely, crystals grown in 20%(v/v) 2-methyl-2,4-pentanediol, 7.5%(w/v) PEG 4000, 100 mM HEPES pH 7.8 belong to the monoclinic space group C2 and have unit-cell parameters a = 80.06, b = 148.90, c = 91.67 Å, β = 100.25°. Diffraction data were collected in-house to 3.00 and 2.91 Å resolution for trigonal and monoclinic crystals, respectively. The estimated Matthews coefficient for the crystal forms were 2.36 and 2.24 Å 3 Da −1 , respectively, corresponding to 48% and 45% solvent content. In both cases, the results are consistent with the presence of three protein subunits in the asymmetric unit. The structure of cOTC has been determined by the molecular-replacement method using the atomic coordinates of cOTC from Pseudomonas aeruginosa (PDB code) as the search model

Research of the impact of coupling between unit cells on performance of linear-to-circular polarization conversion metamaterial with half transmission and half reflection

Science.gov (United States)

Guo, Mengchao; Zhou, Kan; Wang, Xiaokun; Zhuang, Haiyan; Tang, Dongming; Zhang, Baoshan; Yang, Yi

2018-04-01

In this paper, the impact of coupling between unit cells on the performance of linear-to-circular polarization conversion metamaterial with half transmission and half reflection is analyzed by changing the distance between the unit cells. An equivalent electrical circuit model is then built to explain it based on the analysis. The simulated results show that, when the distance between the unit cells is 23 mm, this metamaterial converts half of the incident linearly-polarized wave into reflected left-hand circularly-polarized wave and converts the other half of it into transmitted left-hand circularly-polarized wave at 4.4 GHz; when the distance is 28 mm, this metamaterial reflects all of the incident linearly-polarized wave at 4.4 GHz; and when the distance is 32 mm, this metamaterial converts half of the incident linearly-polarized wave into reflected right-hand circularly-polarized wave and converts the other half of it into transmitted right-hand circularly-polarized wave at 4.4 GHz. The tunability is realized successfully. The analysis shows that the changes of coupling between unit cells lead to the changes of performance of this metamaterial. The coupling between the unit cells is then considered when building the equivalent electrical circuit model. The built equivalent electrical circuit model can be used to perfectly explain the simulated results, which confirms the validity of it. It can also give help to the design of tunable polarization conversion metamaterials.

OECD benchmark a of MOX fueled PWR unit cells using SAS2H, triton and mocup

International Nuclear Information System (INIS)

Ganda, F.; Greenspan, A.

2005-01-01

Three code systems are tested by applying them to calculate the OECD PWR MOX unit cell benchmark A. The codes tested are the SAS2H code sequence of the SCALE5 code package using 44 group library, MOCUP (MCNP4C + ORIGEN2), and the new TRITON depletion sequence of SCALE5 using 238 group cross sections generated using CENTRM with continuous energy cross sections. The burnup-dependent k ∞ and actinides concentration calculated by all three code-systems were found to be in good agreement with the OECD benchmark average results. Limited results were calculated also with the WIMS-ANL code package. WIMS-ANL was found to significantly under-predict k ∞ as well as the concentration of Pu 242 , consistently with the predictions of the WIMS-LWR reported by two of the OECD benchmark participants. Additionally, SAS2H is benchmarked against MOCUP for a hydride fuel containing unit cell, giving very satisfactory agreement. (authors)

Crystal structure of a novel cerium indide Ce{sub 6}Pt{sub 11}In{sub 14}

Energy Technology Data Exchange (ETDEWEB)

Stepien-Damm, J.; Bukowski, Z.; Zaremba, V.I.; Pikul, A.P.; Kaczorowski, D

2004-10-06

The crystal structure of a new intermetallic compound Ce{sub 6}Pt{sub 11}In{sub 14} has been determined from single crystal X-ray data and was refined by a full-matrix least-squares method down to R{sub 1}=0.0497 for 1215 structure factors and 96 parameters. The unit cell is monoclinic, space group C2/m, Z=2 with the lattice parameters: a=22.729(5) A, b=4.3960(10) A, c=14.780(3) A and {beta}=118.35(3) deg. . It represents a new type of crystal structure of intermetallic compounds.

A battery-fuel cell hybrid auxiliary power unit for trucks: Analysis of direct and indirect hybrid configurations

International Nuclear Information System (INIS)

Samsun, Remzi Can; Krupp, Carsten; Baltzer, Sidney; Gnörich, Bruno; Peters, Ralf; Stolten, Detlef

2016-01-01

Highlights: • A battery-fuel cell hybrid auxiliary power unit for heavy duty vehicles is reported. • Comparison of direct and indirect hybrids using representative load profiles. • Evaluation based on validated fuel cell system and battery models. • Indirect hybrid with constant fuel cell load yields 29.3% hybrid system efficiency. • Fuel cell should be pre-heated using waste heat from the diesel engine during drive. - Abstract: The idling operation of engines in heavy duty vehicles to cover electricity demand during layovers entails significant fuel consumption and corresponding emissions. Indeed, this mode of operation is highly inefficient and a noteworthy contributor to the transportation sector’s aggregate carbon dioxide emissions. Here, a potential solution to this wasteful practice is outlined in the form of a hybrid battery-fuel cell system for application as an auxiliary power unit for trucks. Drawing on experimentally-validated fuel cell and battery models, several possible hybrid concepts are evaluated and direct and indirect hybrid configurations analyzed using a representative load profile. The results indicate that a direct hybrid configuration is only applicable if the load demand profile does not deviate strongly from the assumed profile. Operation of an indirect hybrid with a constant fuel cell load yields the greatest hybrid system efficiency, at 29.3%, while battery size could be reduced by 87% if the fuel cell is operated at the highest dynamics. Maximum efficiency in truck applications can be achieved by pre-heating the system prior to operation using exhaust heat from the motor, which increased system efficiency from 25.3% to 28.1%, including start-up. These findings confirm that hybrid systems could offer enormous fuel savings and constitute a sizeable step on the path toward energy-efficient and environmentally-friendly heavy duty vehicles that does not necessitate a fuel switch.

Super Unit Cells in Aperture-Based Metamaterials

Directory of Open Access Journals (Sweden)

Dragan Tanasković

2015-01-01

Full Text Available An important class of electromagnetic metamaterials are aperture-based metasurfaces. Examples include extraordinary optical transmission arrays and double fishnets with negative refractive index. We analyze a generalization of such metamaterials where a simple aperture is now replaced by a compound object formed by superposition of two or more primitive objects (e.g., rectangles, circles, and ellipses. Thus obtained “super unit cell” shows far richer behavior than the subobjects that comprise it. We show that nonlocalities introduced by overlapping simple subobjects can be used to produce large deviations of spectral dispersion even for small additive modifications of the basic geometry. Technologically, some super cells may be fabricated by simple spatial shifting of the existing photolithographic masks. In our investigation we applied analytical calculations and ab initio finite element modeling to prove the possibility to tailor the dispersion including resonances for plasmonic nanocomposites by adjusting the local geometry and exploiting localized interactions at a subwavelength level. Any desired form could be defined using simple primitive objects, making the situation a geometrical analog of the case of series expansion of a function. Thus an additional degree of tunability of metamaterials is obtained. The obtained designer structures can be applied in different fields like waveguiding and sensing.

Silicon Nanowire/Polymer Hybrid Solar Cell-Supercapacitor: A Self-Charging Power Unit with a Total Efficiency of 10.5.

Science.gov (United States)

Liu, Ruiyuan; Wang, Jie; Sun, Teng; Wang, Mingjun; Wu, Changsheng; Zou, Haiyang; Song, Tao; Zhang, Xiaohong; Lee, Shuit-Tong; Wang, Zhong Lin; Sun, Baoquan

2017-07-12

An integrated self-charging power unit, combining a hybrid silicon nanowire/polymer heterojunction solar cell with a polypyrrole-based supercapacitor, has been demonstrated to simultaneously harvest solar energy and store it. By efficiency enhancement of the hybrid nanowire solar cells and a dual-functional titanium film serving as conjunct electrode of the solar cell and supercapacitor, the integrated system is able to yield a total photoelectric conversion to storage efficiency of 10.5%, which is the record value in all the integrated solar energy conversion and storage system. This system may not only serve as a buffer that diminishes the solar power fluctuations from light intensity, but also pave its way toward cost-effective high efficiency self-charging power unit. Finally, an integrated device based on ultrathin Si substrate is demonstrated to expand its feasibility and potential application in flexible energy conversion and storage devices.

One-unit versus two-unit cord-blood transplantation for hematologic cancers.

Science.gov (United States)

Wagner, John E; Eapen, Mary; Carter, Shelly; Wang, Yanli; Schultz, Kirk R; Wall, Donna A; Bunin, Nancy; Delaney, Colleen; Haut, Paul; Margolis, David; Peres, Edward; Verneris, Michael R; Walters, Mark; Horowitz, Mary M; Kurtzberg, Joanne

2014-10-30

Umbilical-cord blood has been used as the source of hematopoietic stem cells in an estimated 30,000 transplants. The limited number of hematopoietic cells in a single cord-blood unit prevents its use in recipients with larger body mass and results in delayed hematopoietic recovery and higher mortality. Therefore, we hypothesized that the greater numbers of hematopoietic cells in two units of cord blood would be associated with improved outcomes after transplantation. Between December 1, 2006, and February 24, 2012, a total of 224 patients 1 to 21 years of age with hematologic cancer were randomly assigned to undergo double-unit (111 patients) or single-unit (113 patients) cord-blood transplantation after a uniform myeloablative conditioning regimen and immunoprophylaxis for graft-versus-host disease (GVHD). The primary end point was 1-year overall survival. Treatment groups were matched for age, sex, self-reported race (white vs. nonwhite), performance status, degree of donor-recipient HLA matching, and disease type and status at transplantation. The 1-year overall survival rate was 65% (95% confidence interval [CI], 56 to 74) and 73% (95% CI, 63 to 80) among recipients of double and single cord-blood units, respectively (P=0.17). Similar outcomes in the two groups were also observed with respect to the rates of disease-free survival, neutrophil recovery, transplantation-related death, relapse, infections, immunologic reconstitution, and grade II-IV acute GVHD. However, improved platelet recovery and lower incidences of grade III and IV acute and extensive chronic GVHD were observed among recipients of a single cord-blood unit. We found that among children and adolescents with hematologic cancer, survival rates were similar after single-unit and double-unit cord-blood transplantation; however, a single-unit cord-blood transplant was associated with better platelet recovery and a lower risk of GVHD. (Funded by the National Heart, Lung, and Blood Institute and the

Unit cell determination of epitaxial thin films based on reciprocal space vectors by high-resolution X-ray diffractometry

OpenAIRE

Yang, Ping; Liu, Huajun; Chen, Zuhuang; Chen, Lang; Wang, John

2013-01-01

A new approach, based on reciprocal space vectors (RSVs), is developed to determine Bravais lattice types and accurate lattice parameters of epitaxial thin films by high-resolution X-ray diffractometry (HR-XRD). The lattice parameters of single crystal substrates are employed as references to correct the systematic experimental errors of RSVs of thin films. The general procedure is summarized, involving correction of RSVs, derivation of raw unit cell, subsequent conversion to the Niggli unit ...

Expression, purification and preliminary X-ray diffraction studies of the transcriptional factor PyrR from Bacillus halodurans

Energy Technology Data Exchange (ETDEWEB)

Arreola, Rodrigo [Departamento de Bioquímica, Instituto de Fisiología Celular, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Apartado Postal 70-243, Mexico City 04510 (Mexico); Vega-Miranda, Anita [Instituto Nacional de Enfermedades Respiratorias, Calzada de Tlalpan 4502, México DF 14080 (Mexico); Gómez-Puyou, Armando; Pérez-Montfort, Ruy [Departamento de Bioquímica, Instituto de Fisiología Celular, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Apartado Postal 70-243, Mexico City 04510 (Mexico); Merino-Pérez, Enrique [Departamento de Microbiología Molecular, Instituto de Biotecnología, Universidad Nacional Autónoma de México, Apartado Postal 510-3, Cuernavaca, Morelos (Mexico); Torres-Larios, Alfredo, E-mail: torres@ifc.unam.mx [Departamento de Bioquímica, Instituto de Fisiología Celular, Universidad Nacional Autónoma de México, Circuito Exterior s/n, Ciudad Universitaria, Apartado Postal 70-243, Mexico City 04510 (Mexico)

2008-08-01

The gene-regulation factor PyrR from B. halodurans has been crystallized in two crystal forms. Preliminary crystallographic analysis showed that the protein forms tetramers in both space groups. The PyrR transcriptional regulator is widely distributed in bacteria. This RNA-binding protein is involved in the control of genes involved in pyrimidine biosynthesis, in which uridyl and guanyl nucleotides function as effectors. Here, the crystallization and preliminary X-ray diffraction analysis of two crystal forms of Bacillus halodurans PyrR are reported. One of the forms belongs to the monoclinic space group P2{sub 1} with unit-cell parameters a = 59.7, b = 87.4, c = 72.1 Å, β = 104.4°, while the other form belongs to the orthorhombic space group P22{sub 1}2{sub 1} with unit-cell parameters a = 72.7, b = 95.9, c = 177.1 Å. Preliminary X-ray diffraction data analysis and molecular-replacement solution revealed the presence of four and six monomers per asymmetric unit; a crystallographic tetramer is formed in both forms.

Expression, purification and preliminary X-ray diffraction studies of the transcriptional factor PyrR from Bacillus halodurans

International Nuclear Information System (INIS)

Arreola, Rodrigo; Vega-Miranda, Anita; Gómez-Puyou, Armando; Pérez-Montfort, Ruy; Merino-Pérez, Enrique; Torres-Larios, Alfredo

2008-01-01

The gene-regulation factor PyrR from B. halodurans has been crystallized in two crystal forms. Preliminary crystallographic analysis showed that the protein forms tetramers in both space groups. The PyrR transcriptional regulator is widely distributed in bacteria. This RNA-binding protein is involved in the control of genes involved in pyrimidine biosynthesis, in which uridyl and guanyl nucleotides function as effectors. Here, the crystallization and preliminary X-ray diffraction analysis of two crystal forms of Bacillus halodurans PyrR are reported. One of the forms belongs to the monoclinic space group P2 1 with unit-cell parameters a = 59.7, b = 87.4, c = 72.1 Å, β = 104.4°, while the other form belongs to the orthorhombic space group P22 1 2 1 with unit-cell parameters a = 72.7, b = 95.9, c = 177.1 Å. Preliminary X-ray diffraction data analysis and molecular-replacement solution revealed the presence of four and six monomers per asymmetric unit; a crystallographic tetramer is formed in both forms

Surface and Interface Properties of 10–12 Unit Cells Thick Sputter Deposited Epitaxial CeO2 Films

Directory of Open Access Journals (Sweden)

L. V. Saraf

2008-01-01

Full Text Available Ultrathin and continuous epitaxial films with relaxed lattice strain can potentially maintain more of its bulk physical and chemical properties and are useful as buffer layers. We study surface, interface, and microstructural properties of ultrathin (∼10–12 unit cells thick epitaxial ceria films grown on single crystal YSZ substrates. The out-of -plane and in-plane lattice parameters indicate relaxation in the continuous film due to misfit dislocations seen by high-resolution transmission electron microscopy (HRTEM and substrate roughness of ∼1-2 unit cells, confirmed by atomic force microscopy and HRTEM. A combination of secondary sputtering, lattice mismatch, substrate roughness, and surface reduction creating secondary phase was likely the cause of surface roughness which should be reduced to a minimum level for effective use of it as buffer layers.

Monoclinic Cc-phase stabilization in magnetically diluted lead free Na1/2Bi1/2TiO3—Evolution of spin glass like behavior with enhanced ferroelectric and dielectric properties

Science.gov (United States)

Thangavelu, Karthik; Asthana, Saket

2015-09-01

The effect of magnetic cation substitution on the phase stabilization, ferroelectric, dielectric and magnetic properties of a lead free Na0.5Bi0.5TiO3 (NBT) system prepared by O2 atmosphere solid state sintering were studied extensively. Cobalt (Co) was chosen as the magnetic cation to substitute at the Ti-site of NBT with optimized 2.5 mol%. Rietveld analysis of x-ray diffraction data favours the monoclinic Cc phase stabilization strongly rather than the parent R3c phase. FE-SEM micrograph supports the single phase characteristics without phase segregation at the grain boundaries. The stabilized Cc space group was explained based on the collective local distortion effects due to spin-orbit stabilization at Co3+ and Co2+ functional centres. The phonon mode changes as observed in the TiO6 octahedral modes also support the Cc phase stabilization. The major Co3+-ion presence was revealed from corresponding crystal field transitions observed through solid state diffuse reflectance spectroscopy. The enhanced spontaneous polarization (Ps) from ≅38 μC cm-2 to 45 μC cm-2 could be due to the easy rotation of polarization vector along the {(1\\bar{1}0)}{{pc}} in Cc phase. An increase in static dielectric response (ɛ) from ɛ ≅ 42 to 60 along with enhanced diffusivity from γ ≅ 1.53 to 1.75 was observed. Magneto-thermal irreversibility and their magnetic field dependent ZFC/FC curves suggest the possibility of a spin glass like behaviour below 50 K. The monoclinic Cc phase stabilization as confirmed from structural studies was well correlated with the observed ferroic properties in magnetically diluted NBT.

Expression, purification, crystallization and preliminary crystallographic analysis of laminin-binding protein (Lmb) from Streptococcus agalactiae

International Nuclear Information System (INIS)

Ragunathan, Preethi; Spellerberg, Barbara; Ponnuraj, Karthe

2009-01-01

Laminin-binding protein from S. agalactiae was expressed, purified and crystallized and X-ray diffraction data were collected to 2.5 Å resolution. Laminin-binding protein (Lmb), a surface-exposed lipoprotein from Streptococcus agalactiae (group B streptococcus), mediates attachment to human laminin and plays a crucial role in the adhesion/invasion of eukaryotic host cells. However, the structural basis of laminin binding still remains unclear. In the context of detailed structural analysis, the lmb gene has been cloned, expressed in Escherichia coli, purified and crystallized. The crystals diffracted to a resolution of 2.5 Å and belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 56.63, b = 70.60, c = 75.37 Å, β = 96.77°

The monoclinic superstructure of the M{sub 2}Pt{sub 6}Al{sub 15} series (M=Ca, Sc, Y, La, Lu)

Energy Technology Data Exchange (ETDEWEB)

Radzieowski, Mathis; Stegemann, Frank; Hoffmann, Rolf-Dieter [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Janka, Oliver [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Oldenburg Univ. (Germany). Inst. fuer Chemie

2017-07-01

The five ternary intermetallic compounds M{sub 2}Pt{sub 6}Al{sub 15} (M=Ca, Sc, Y, La, Lu) were prepared from the elements by arc-melting. The crystal structure was determined via single crystal X-ray diffraction. The title compounds crystallize in a superstructure of the RE{sub 0.67}Pt{sub 2}Al{sub 5} type structure (P6{sub 3}/mmc) in the monoclinic crystal system with space group P12{sub 1}/m1 (Sc{sub 2}Pt{sub 6}Al{sub 15}: a=734.19(2), b=1628.96(10), c=734.19(2) pm, β=119.999(3) ; wR=0.0356, 3034 F{sup 2} values, 68 variables). The superstructure can be derived by the superspace formalism using (3+2)D or (3+1)D interpretations of the diffraction data. The structural relation to the subcell structure is discussed on the basis of a group-subgroup scheme. In the crystal structure strongly bonded [Pt{sub 2}Al{sub 4}]{sup δ-} slabs are alternatingly stacked with ordered layers containing M atoms and Al{sub 3} triangles.

Crystallization of a 79 kDa fragment of the hook protein FlgE from Campylobacter jejuni

International Nuclear Information System (INIS)

Kido, Yasuji; Yoon, Young-Ho; Samatey, Fadel A.

2011-01-01

A 79 kDa fragment of FlgE from C. jejuni has been crystallized. A 79 kDa fragment of the bacterial flagellar hook protein FlgE from Campylobacter jejuni was cloned, overexpressed, purified and crystallized. Two different crystal forms were obtained. Synchrotron X-ray diffraction data showed that the first crystal form, which diffracted to 4.9 Å resolution, belonged to the tetragonal crystal system, with space group I4 1 22 and unit-cell parameters a = b = 186.2, c = 386.6 Å, α = β = γ = 90°. The second crystal form diffracted to 2.5 Å resolution and belonged to the monoclinic crystal system, with space group P2 1 and unit-cell parameters a = 75.7, b = 173.8, c = 150.8 Å, α = γ = 90, β = 106.5°. SeMet protein was also overexpressed, purified and crystallized, and a 2.6 Å resolution MAD data set was collected

X-ray, Hirshfeld surface analysis, spectroscopic and DFT studies of polycyclic aromatic hydrocarbons: Fluoranthene and acenaphthene

Directory of Open Access Journals (Sweden)

Śmiszek-Lindert Wioleta

2015-01-01

Full Text Available The X-ray structure, theoretical calculation, Hirshfeld surfaces analysis, IR and Raman spectra of fluoranthene and acenaphthene were reported. Acenaphthene crystallizes in the orthorhombic crystal system and space group P21ma, with crystal parameters a = 7.2053 (9 Å, b = 13.9800 (15 Å, c = 8.2638 (8 Å, Z = 4 and V = 832.41 (16 Å3. In turn, the grown crystals of fluoranthene are in monoclinic system with space group P21/n. The unit cell parameters are a = 18.3490 (2 Å, b = 6.2273 (5 Å, c = 19.8610 (2 Å, β = 109.787 (13°, Z = 8 and unit cell volume is 2135.50 (4 Å3. Theoretical calculations of the title compounds isolated molecule have been carried out using DFT at the B3LYP level. The intermolecular interactions in the crystal structure, for both the title PAHs, were analyzed using Hirshfeld surfaces computational method.

Development of integrated DMFC and PEM fuel cell units. Final report; Udvikling af integrerede DMFC og PEM braendselscelle enheder. Slutrapport

Energy Technology Data Exchange (ETDEWEB)

Odgaard, M. (IRD Fuel Cell Technology, Svendborg (DK))

2007-06-15

The 36-month long project 'Development of integrated DMFC and PEM fuel cell units' has been completed. The project goal was to develop a completely new MEA concept for integrated PEM and DMFC unit cells with enhanced power density and in this way obtain a price reduction. The integrated unit cell consists of a MEA, a gas diffusion layer with flow fields completed with bipolar plates and seals. The main focus of the present project was to: 1) Develop new catalyst materials fabricated by the use of FSD (flame spray deposition method). 2) Optimisation of the state-of-the-art MEA materials and electrode structure. 3) Implementation of a model to account for the CO poisoning of PEM fuel cells. Results and progress obtained in the project established that the individual unit cell components were able to meet and follow the road map of LT-PEM FC regarding electrode catalyst loading and fulfilled the targets for Year 2006. The project has resulted in some important successes. The highlights are as follows: The project has resulted in some important successes. The highlights are as follows: 1) MEA structure knowledge acquired in the project provide a sound basis for further progress. 2) A novel method for the synthesis of electrode by using flame spray synthesis was explored. 3) Electrochemical and catalytic behaviours of catalysts activity for CH{sub 3}OH explored. 4) Implementation of a sub model to account for the CO poisoning of PEM FC has been developed. 5) Numerical study of the flow distribution in FC manifolds was developed and completed with experimental data. 6) The electrode catalyst loading targets for year 2006 achieved. 7) The DMFC MEA performance has been improved by 35%. 8) Optimisation of the MEAs fabrication process has been successfully developed. 9) A new simple flow field design has been designed. 10) A procedure for integrated seals has been developed (au)

Reproduction of the FC/DFC units in nucleoli.

Science.gov (United States)

Smirnov, Evgeny; Hornáček, Matúš; Kováčik, Lubomír; Mazel, Tomáš; Schröfel, Adam; Svidenská, Silvie; Skalníková, Magdalena; Bartová, Eva; Cmarko, Dušan; Raška, Ivan

2016-04-25

The essential structural components of the nucleoli, Fibrillar Centers (FC) and Dense Fibrillar Components (DFC), together compose FC/DFC units, loci of rDNA transcription and early RNA processing. In the present study we followed cell cycle related changes of these units in 2 human sarcoma derived cell lines with stable expression of RFP-PCNA (the sliding clamp protein) and GFP-RPA43 (a subunit of RNA polymerase I, pol I) or GFP-fibrillarin. Correlative light and electron microscopy analysis showed that the pol I and fibrillarin positive nucleolar beads correspond to individual FC/DFC units. In vivo observations showed that at early S phase, when transcriptionally active ribosomal genes were replicated, the number of the units in each cell increased by 60-80%. During that period the units transiently lost pol I, but not fibrillarin. Then, until the end of interphase, number of the units did not change, and their duplication was completed only after the cell division, by mid G1 phase. This peculiar mode of reproduction suggests that a considerable subset of ribosomal genes remain transcriptionally silent from mid S phase to mitosis, but become again active in the postmitotic daughter cells.

STREAMLINED APPROACH FOR ENVIRONMENTAL RESTORATION PLAN FOR CORRECTIVE ACTION UNIT 116: AREA 25 TEST CELL C FACILITY NEVADA TEST SITE, NEVADA

International Nuclear Information System (INIS)

2006-01-01

This Streamlined Approach for Environmental Restoration Plan identifies the activities required for the closure of Corrective Action Unit 116, Area 25 Test Cell C Facility. The Test Cell C Facility is located in Area 25 of the Nevada Test Site approximately 25 miles northwest of Mercury, Nevada

Natural Killer/T-cell Neoplasms: Analysis of Incidence, Patient Characteristics, and Survival Outcomes in the United States.

Science.gov (United States)

Kommalapati, Anuhya; Tella, Sri Harsha; Ganti, Apar Kishore; Armitage, James O

2018-05-04

Limited data are available regarding the incidence, survival patterns, and long-term outcomes of natural killer (NK)/T-cell neoplasms in the United States. We performed a retrospective study of patients with NK/T-cell neoplasms diagnosed from 2001 to 2014 using the Surveillance, Epidemiology, and End Results program database. The Kaplan-Meier method was used to estimate the overall survival difference among the subgroups. Multivariate analyses were used to determine the factors affecting survival. For the 797 patients with NK/T-cell lymphoma, nasal type, the median age at diagnosis was 53 years, and males tended to be younger at diagnosis (P < .0001). The incidence of the disease increased from 0.4 in 2001 to 0.8 in 2014 per 1,000,000 individuals. The incidence was significantly greater in Hispanic patients compared with that in non-Hispanic patients (rate ratio, 3.03; P = .0001). The median overall survival was 20 months (range, 2-73 months) and varied significantly according to the primary site (P < .0001) and the disease stage at diagnosis (P < .0001). NK/T-cell lymphoma patients had an increased risk of acute myeloid leukemia (standardized incidence ratio, 18.77; 95% confidence interval, 2.27-67.81). For the 105 NK/T-cell leukemia patients, the median age at diagnosis was 58 years (range, 4-95 years). The overall incidence of the disease was 0.09 per 1,000,000 individuals and was significantly greater in males (rate ratio, 0.41; P < .0001). Unlike NK/T-cell lymphoma, no racial disparities were found in the incidence. The median overall survival was 17 months (range, 0-36 months). The incidence of NK/T-cell lymphoma, nasal type, in the United States has at least doubled in the past decade, with the greatest predilection among Hispanics. Patients with NK/T-cell lymphoma might have an increased risk of the subsequent development of acute myeloid leukemia. Copyright © 2018 Elsevier Inc. All rights reserved.

Grain size dependent phase stabilities and presence of a monoclinic (Pm) phase in the morphotropic phase boundary region of (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} piezoceramics

Energy Technology Data Exchange (ETDEWEB)

Upadhyay, Ashutosh; Singh, Akhilesh Kumar, E-mail: akhilesh-bhu@yahoo.com, E-mail: aksingh.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

2015-04-14

Results of the room temperature structural studies on (1−x)Bi(Mg{sub 1/2}Ti{sub 1/2})O{sub 3}-xPbTiO{sub 3} ceramics using Rietveld analysis of the powder x-ray diffraction data in the composition range 0.28 ≤ x ≤ 0.45 are presented. The morphotropic phase boundary region exhibits coexistence of monoclinic (space group Pm) and tetragonal (space group P4 mm) phases in the composition range 0.33 ≤ x ≤ 0.40. The structure is nearly single phase monoclinic (space group Pm) in the composition range 0.28 ≤ x ≤ 0.32. The structure for the compositions with x ≥ 0.45 is found to be predominantly tetragonal with space group P4 mm. Rietveld refinement of the structure rules out the coexistence of rhombohedral and tetragonal phases in the morphotropic phase boundary region reported by earlier authors. The Rietveld structure analysis for the sample x = .35 calcined at various temperatures reveals that phase fraction of the coexisting phases in the morphotropic phase boundary region varies with grain size. The structural parameters of the two coexisting phases also change slightly with changing grain size.

Characterization of molecular associations involving L-ornithine and α-ketoglutaric acid: crystal structure of L-ornithinium α-ketoglutarate.

Science.gov (United States)

Allouchi, H; Céolin, R; Berthon, L; Tombret, F; Rietveld, I B

2014-07-01

The crystal structure of L-ornithinium α-ketoglutarate (C5H13N2O2, C5H5O5) has been solved by direct methods using single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group P21, unit cell parameters a=15.4326(3), b=5.2015(1), c=16.2067(3) Å and β=91.986(1)°, containing two independent pairs of molecular ions in the asymmetric unit. An extensive hydrogen-bond network and electrostatic charges due to proton transfer provide an important part of the cohesive energy of the crystal. The conformational versatility of L-ornithine and α-ketoglutaric acid is illustrated by the present results and crystal structures available from the Cambridge Structural Database. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Cloning, expression, purification, crystallization and preliminary X-ray diffraction analysis of succinyl-diaminopimelate desuccinylase (Rv1202, DapE) from Mycobacterium tuberculosis.

Science.gov (United States)

Reinhard, Linda; Mueller-Dieckmann, Jochen; Weiss, Manfred S

2012-09-01

Succinyl-diaminopimelate desuccinylase from Mycobacterium tuberculosis (DapE, Rv1202) has been cloned, heterologously expressed in Escherichia coli and purified using standard chromatographic techniques. Diffraction-quality crystals were obtained at acidic pH from ammonium sulfate and PEG and diffraction data were collected from two crystals to resolutions of 2.40 and 2.58 Å, respectively. The crystals belonged to the monoclinic space group P2(1), with unit-cell parameters a = 79.7, b = 76.0, c = 82.9 Å, β = 119°. The most probable content of the asymmetric unit was two molecules of DapE, which would correspond to a solvent content of 56%. Both examined crystals turned out to be pseudo-merohedrally twinned, with twin operator -h, -k, h + l and twin fractions of approximately 0.46 and 0.16, respectively.

Fuel cell collaboration in the United States. A report to the Danish Partnership for Hydrogen and Fuel Cells

Energy Technology Data Exchange (ETDEWEB)

2011-08-15

The purpose of this report is to provide members of the Danish Partnership for Hydrogen and Fuel Cells with information regarding collaborative opportunities in the United States. The report is designed to provide an overview of key issues and activities and to provide guidance on strategies for finding U.S. research and commercial partners and gaining access to the U.S. market. Section 1 of this report provides an overview of the key drivers of policy at the federal and state government levels regarding hydrogen and fuel cell technologies and provides a perspective of the U.S. industry and key players. It also suggests three general pathways for accessing U.S. opportunities: enhancing visibility; developing vendor relationships; and establishing a formal presence in the U.S. The next sections summarize focus areas for commercial and research activity that currently are of the greatest interest in the U.S. Section 2 describes major programs within the federal government and national laboratories, and discusses various methods for identifying R and D funding opportunities, with an overview of federal acquisition regulations. Section 3 reviews the efforts of several state governments engaging the fuel cell industry as an economic driver and presents an overview of acquisition at the state level. Section 4 discusses university research and development (R and D) and university-industry partnerships. There are 12 appendices attached to the report. These appendices provide more detailed information regarding the key federal government agencies involved in fuel cells and hydrogen, state-specific policies and activities, national laboratories and universities, and other information regarding the fuel cell and hydrogen industry in the U.S. (Author)

The histone genes in HeLa cells are on individual transcriptional units

International Nuclear Information System (INIS)

Hackett, P.B.; Traub, P.; Gallwitz, D.

1978-01-01

The distances of the five major histone genes from their promotors have been investigated in order to determine whether in human cells these genes could be transcribed as a single polycistronic transcriptional unit. By measuring the decreases of both histone protein and histone mRNA synthesis as functions of the ultraviolet light dosage, it was possible to calculate the distances of the histone genes from their promotors. The inactivation kinetics for histone genes H1 and H3 are first-order, indicating a single type of transcriptional unit for each gene. The dose-response kinetics for genes H2A, H2B and H4 are first-order with two distinct rates; 10 to 15% of the genes for each of these histones appear to be much more sensitive to ultraviolet light inactivation than are the majority. It is concluded that the transcriptional units for 85 to 90% of the genes for H2A, H2B and H4 are similar. As determined by the inhibition of protein synthesis, the inactivation coefficients for the major component of each histone are: H1, 907 mm 2 /erg; H2A, 878 mm 2 /erg; H2B, 871 mm 2 /erg; H3, 965 mm 2 /erg; and H4, 792 mm 2 /erg. The sensitivities of histone mRNA synthesis to irradiation were measured by translation in vitro with similar results. The calculated target sizes for the genes (in base-pairs) are: H1, 1190; H2A, 1240; H2B, 1250; H3, 1130; and H4, 1380. This similarity in target sizes for all five of the histones genes indicates that they are primarily transcribed from individual transcriptional units. (author)

Deciphering the Role of Sulfonated Unit in Heparin-Mimicking Polymer to Promote Neural Differentiation of Embryonic Stem Cells.

Science.gov (United States)

Lei, Jiehua; Yuan, Yuqi; Lyu, Zhonglin; Wang, Mengmeng; Liu, Qi; Wang, Hongwei; Yuan, Lin; Chen, Hong

2017-08-30

Glycosaminoglycans (GAGs), especially heparin and heparan sulfate (HS), hold great potential for inducing the neural differentiation of embryonic stem cells (ESCs) and have brought new hope for the treatment of neurological diseases. However, the disadvantages of natural heparin/HS, such as difficulty in isolating them with a sufficient amount, highly heterogeneous structure, and the risk of immune responses, have limited their further therapeutic applications. Thus, there is a great demand for stable, controllable, and well-defined synthetic alternatives of heparin/HS with more effective biological functions. In this study, based upon a previously proposed unit-recombination strategy, several heparin-mimicking polymers were synthesized by integrating glucosamine-like 2-methacrylamido glucopyranose monomers (MAG) with three sulfonated units in different structural forms, and their effects on cell proliferation, the pluripotency, and the differentiation of ESCs were carefully studied. The results showed that all the copolymers had good cytocompatibility and displayed much better bioactivity in promoting the neural differentiation of ESCs as compared to natural heparin; copolymers with different sulfonated units exhibited different levels of promoting ability; among them, copolymer with 3-sulfopropyl acrylate (SPA) as a sulfonated unit was the most potent in promoting the neural differentiation of ESCs; the promoting effect is dependent on the molecular weight and concentration of P(MAG-co-SPA), with the highest levels occurring at the intermediate molecular weight and concentration. These results clearly demonstrated that the sulfonated unit in the copolymers played an important role in determining the promoting effect on ESCs' neural differentiation; SPA was identified as the most potent sulfonated unit for copolymer with the strongest promoting ability. The possible reason for sulfonated unit structure as a vital factor influencing the ability of the copolymers

Device for monitoring cell voltage

Science.gov (United States)

Doepke, Matthias [Garbsen, DE; Eisermann, Henning [Edermissen, DE

2012-08-21

A device for monitoring a rechargeable battery having a number of electrically connected cells includes at least one current interruption switch for interrupting current flowing through at least one associated cell and a plurality of monitoring units for detecting cell voltage. Each monitoring unit is associated with a single cell and includes a reference voltage unit for producing a defined reference threshold voltage and a voltage comparison unit for comparing the reference threshold voltage with a partial cell voltage of the associated cell. The reference voltage unit is electrically supplied from the cell voltage of the associated cell. The voltage comparison unit is coupled to the at least one current interruption switch for interrupting the current of at least the current flowing through the associated cell, with a defined minimum difference between the reference threshold voltage and the partial cell voltage.

Structure and stability of BaTiSi₂O₇.

Science.gov (United States)

Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco

2015-04-01

Due to their optical, photo-luminescence (PL), and afterglow properties, barium titanosilicates are compounds of great interest for functional materials and light-emitting devices. Among them, BaTiSi2O7 (BTS2) is certainly one of the most intriguing; it displays peculiar properties (e.g. PL orange emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution and Rietveld structure refinement were attempted using synchrotron powder diffraction. BTS2 was found to be an intergrowth of monoclinic and triclinic crystals. The monoclinic phase has the space group P21/n and unit cell a = 7.9836 (3), b = 10.0084 (4), c = 7.4795 (3) Å, and β = 100.321 (3)°, whereas the triclinic phase has the space group P\\bar 1 and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)°. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from this study confirm the presence of fivefold coordinated Ti atoms in a distorted pyramidal configuration. The proposed solution supports existing theories for the explanation of the PL orange colour in BTS2.

High pressure monoclinic phases of Sb{sub 2}Te{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Souza, S.M.; Poffo, C.M.; Triches, D.M. [Departamento de Engenharia Mecanica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Lima, J.C. de, E-mail: fsc1jcd@fisica.ufsc.br [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Grandi, T.A. [Departamento de Fisica, Universidade Federal de Santa Catarina, Campus Universitario Trindade, S/N, C.P. 476, 88040-900 Florianopolis, Santa Catarina (Brazil); Polian, A.; Gauthier, M. [Physique des Milieux Denses, IMPMC, CNRS-UMR 7590, Universite Pierre et Marie Curie-Paris 6, 4 Place Jussieu, 75252 Paris Cedex 05 (France)

2012-09-15

The effect of pressure on nanostructured rhombohedral {alpha}-Sb{sub 2}Te{sub 3} (phase I) was investigated using X-ray diffraction (XRD) and Raman spectroscopy (RS) up to 19.2 and 25.5 GPa, respectively. XRD patterns showed two new high pressure phases (named phases II and III). From a Rietveld refinement of XRD patterns of {alpha}-Sb{sub 2}Te{sub 3}, the unit cell volume as a function of pressure was obtained and the values were fitted to a Birch-Murnaghan equation of state (BM-EOS). The best fit was obtained for bulk modulus B{sub 0}=36.1{+-}0.9 GPa and its derivative B{sub 0}{sup Prime }=6.2{+-}0.4 (not fixed). Using the refined structural data for {alpha}-Sb{sub 2}Te{sub 3}, for pressures up to 9.8 GPa, changes in the angle of succession [Te-Sb-Te-Sb-Te], in the interaromic distances of Sb and Te atoms belonging to this angle of succession and in the interatomic distances of atoms located on the c axis were examined. This analysis revealed an electronic topological transition (ETT) along the a and c axes at close to 3.7 GPa. From the RS spectra, the full widths at half maximum (FWHM) of the Raman active modes of {alpha}-Sb{sub 2}Te{sub 3} were plotted as functions of pressure and showed an ETT along the a and c axes at close to 3.2 GPa. The XRD patterns of phases II and III were well reproduced assuming {beta}-Bi{sub 2}Te{sub 3} and {gamma}-Bi{sub 2}Te{sub 3} structures similar to those reported in the literature for {alpha}-Bi{sub 2}Te{sub 3}.

Principles of applying Poisson units in radiology

International Nuclear Information System (INIS)

Benyumovich, M.S.

2000-01-01

The probability that radioactive particles hit particular space patterns (e.g. cells in the squares of a count chamber net) and time intervals (e.g. radioactive particles hit a given area per time unit) follows the Poisson distribution. The mean is the only parameter from which all this distribution depends. A metrological base of counting the cells and radioactive particles is a property of the Poisson distribution assuming equality of a standard deviation to a root square of mean (property 1). The application of Poisson units in counting of blood formed elements and cultured cells was proposed by us (Russian Federation Patent No. 2126230). Poisson units relate to the means which make the property 1 valid. In a case of cells counting, the square of these units is equal to 1/10 of one of count chamber net where they count the cells. Thus one finds the means from the single cell count rate divided by 10. Finding the Poisson units when counting the radioactive particles should assume determination of a number of these particles sufficient to make equality 1 valid. To this end one should subdivide a time interval used in counting a single particle count rate into different number of equal portions (count numbers). Next one should pick out the count number ensuring the satisfaction of equality 1. Such a portion is taken as a Poisson unit in the radioactive particles count. If the flux of particles is controllable one should set up a count rate sufficient to make equality 1 valid. Operations with means obtained by with the use of Poisson units are performed on the base of approximation of the Poisson distribution by a normal one. (author)

Novel web-based real-time dashboard to optimize recycling and use of red cell units at a large multi-site transfusion service.

Science.gov (United States)

Sharpe, Christopher; Quinn, Jason G; Watson, Stephanie; Doiron, Donald; Crocker, Bryan; Cheng, Calvino

2014-01-01

Effective blood inventory management reduces outdates of blood products. Multiple strategies have been employed to reduce the rate of red blood cell (RBC) unit outdate. We designed an automated real-time web-based dashboard interfaced with our laboratory information system to effectively recycle red cell units. The objective of our approach is to decrease RBC outdate rates within our transfusion service. The dashboard was deployed in August 2011 and is accessed by a shortcut that was placed on the desktops of all blood transfusion services computers in the Capital District Health Authority region. It was designed to refresh automatically every 10 min. The dashboard provides all vital information on RBC units, and implemented a color coding scheme to indicate an RBC unit's proximity to expiration. The overall RBC unit outdate rate in the 7 months period following implementation of the dashboard (September 2011-March 2012) was 1.24% (123 units outdated/9763 units received), compared to similar periods in 2010-2011 and 2009-2010: 2.03% (188/9395) and 2.81% (261/9220), respectively. The odds ratio of a RBC unit outdate postdashboard (2011-2012) compared with 2010-2011 was 0.625 (95% confidence interval: 0.497-0.786; P dashboard system is an inexpensive and novel blood inventory management system which was associated with a significant reduction in RBC unit outdate rates at our institution over a period of 7 months. This system, or components of it, could be a useful addition to existing RBC management systems at other institutions.

Ambulatory cell phone injuries in the United States: an emerging national concern.

Science.gov (United States)

Smith, Daniel C; Schreiber, Kristin M; Saltos, Andreas; Lichenstein, Sarah B; Lichenstein, Richard

2013-12-01

Over the past 15 years, the use of cell phones has increased 8-fold in the United States. Cell phone use has been shown to increase crash risks for drivers, but no systematic analyses have described injuries related to ambulatory cell phone use. The purpose of this study is to describe and quantitate injuries and deaths among persons using cell phones while walking. We searched the National Electronic Injury Surveillance System (NEISS) for emergency department (ED) reports of injuries related to phone use. The cases that returned were screened initially using words that would eliminate cases unlikely to be related to cell phone use and walking, possibly linked to distraction. The resulting cases were randomized and evaluated for consistency with predetermined case definitions by two authors blinded to the dates of the incidents. Cases that were disagreed upon were evaluated in a second screening by both authors for final case determination. National ED visit rates were estimated based on NEISS sampling methods. Annual variations were analyzed using linear regression with a restricted maximum likelihood approach. Our screening process identified 5,754 possible cases that occurred between 2000 and 2011, and 310 were agreed on as cases of cell-phone-induced distraction. The majority of the patients were female (68%) and 40 years of age or younger (54%). The primary mechanism of injury was a fall (72%), and most patients were treated and released from the ED (85%). No patients died from their injuries while they were in the ED. Linear modeling by year revealed a statistically significant increase in distraction injury rates over the years of study (pcell phone use has been increasing. More research is needed to determine the risks associated with walking and talking on a cell phone and to develop strategies for intervention. Cell phone use continues to increase both at home and outdoor environments. The use of smart phones, with their more enticing features, increases

Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO_2

International Nuclear Information System (INIS)

Wan, Meinan; Xiong, Mo; Li, Neng; Liu, Baoshun; Wang, Shuo; Ching, Wai-Yim; Zhao, Xiujian

2017-01-01

Highlights: • N-doped VO_2(M1) thin films have been synthesized by annealing in NH_3 atmosphere. • The phase purity, microstructure and optical property of VO_2 thin film can be regulated by NH_3 concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO_2(M1). • The energy band gaps of VO_2(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO_2 has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO_2(M1) thin films with high purity by heat treatment in NH_3 atmosphere. The N dopant in the film can be regulated by varying NH_3 concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO_2 thin films increase with NH_3 concentration. The metal to insulator transition (MIT) temperature (τ_c_,_h) of the VO_2 thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT_s_o_l) and the modulation efficiency at 2000 nm (ΔT_2_0_0_0_n_m) are 7.36% and 55.6% respectively. The band gap of N-doped VO_2 thin films related to MIT (E_g_1) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E_g_2) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E_g_1 of VO_2 (M1) is reduced after substituted or interstitial N-doping, while the E_g_2 alters with the mode of N-doping, which is excellent agreement with experimental measurement.

Picometer registration of zinc impurity states in Bi2Sr2CaCu2O8+δ for phase determination in intra-unit-cell Fourier transform STM

International Nuclear Information System (INIS)

Hamidian, M H; Firmo, I A; Fujita, K; Mukhopadhyay, S; Davis, J C; Orenstein, J W; Eisaki, H; Uchida, S; Lawler, M J; Kim, E-A

2012-01-01

Direct visualization of electronic-structure symmetry within each crystalline unit cell is a new technique for complex electronic matter research (Lawler et al 2010 Nature 466 347-51, Schmidt et al 2011 New J. Phys. 13 065014, Fujita K et al 2012 J. Phys. Soc. Japan 81 011005). By studying the Bragg peaks in Fourier transforms of electronic structure images and particularly by resolving both the real and imaginary components of the Bragg amplitudes, distinct types of intra-unit-cell symmetry breaking can be studied. However, establishing the precise symmetry point of each unit cell in real space is crucial in defining the phase for such a Bragg-peak Fourier analysis. Exemplary of this challenge is the high-temperature superconductor Bi 2 Sr 2 CaCu 2 O 8+δ for which the surface Bi atom locations are observable, while it is the invisible Cu atoms that define the relevant CuO 2 unit-cell symmetry point. Here we demonstrate, by imaging with picometer precision the electronic impurity states at individual Zn atoms substituted at Cu sites, that the phase established using the Bi lattice produces a ∼2%(2π) error relative to the actual Cu lattice. Such a phase assignment error would not diminish reliability in the determination of intra-unit-cell rotational symmetry breaking at the CuO 2 plane (Lawler et al 2010 Nature 466 347-51, Schmidt et al 2011 New J. Phys. 13 065014, Fujita K et al 2012 J. Phys. Soc. Japan 81 011005). Moreover, this type of impurity atom substitution at the relevant symmetry site can be of general utility in phase determination for the Bragg-peak Fourier analysis of intra-unit-cell symmetry. (paper)

Optimal stochastic coordinated scheduling of proton exchange membrane fuel cell-combined heat and power, wind and photovoltaic units in micro grids considering hydrogen storage

International Nuclear Information System (INIS)

Bornapour, Mosayeb; Hooshmand, Rahmat-Allah; Khodabakhshian, Amin; Parastegari, Moein

2017-01-01

Highlights: •Stochastic model is proposed for coordinated scheduling of renewable energy sources. •The effect of combined heat and power is considered. •Hydrogen storage is considered for fuel cells. •Maximizing profits of micro grid is considered as objective function. •Considering the uncertainties of problem lead to profit increasing. -- Abstract: Nowadays, renewable energy sources and combined heat and power units are extremely used in micro grids, so it is necessary to schedule these units to improve the performance of the system. In this regard, a stochastic model is proposed in this paper to schedule proton exchange membrane fuel cell-combined heat and power, wind turbines, and photovoltaic units coordinately in a micro grid while considering hydrogen storage. Hydrogen storage strategy is considered for the operation of proton exchange membrane fuel cell-combined heat and power units. To consider stochastic generation of renewable energy source units in this paper, a scenario-based method is used. In this method, the uncertainties of electrical market price, the wind speed, and solar irradiance are considered. This stochastic scheduling problem is a mixed integer- nonlinear programming which considers the proposed objective function and variables of coordinated scheduling of PEMFC-CHP, wind turbines and photovoltaic units. It also considers hydrogen storage strategy and converts it to a mixed integer nonlinear problem. In this study a modified firefly algorithm is used to solve the problem. This method is examined on modified 33-bus distributed network as a MG for its performance.

Expression, purification, crystallization and preliminary X-ray analysis of NAD(P)H-dependent carbonyl reductase specifically expressed in thyroidectomized chicken fatty liver

International Nuclear Information System (INIS)

Yoneda, Kazunari; Fukuda, Yudai; Shibata, Takeshi; Araki, Tomohiro; Nikki, Takahiro; Sakuraba, Haruhiko; Ohshima, Toshihisa

2012-01-01

An NAD(P)H-dependent carbonyl reductase specifically expressed in thyroidectomized chicken fatty liver was successfully isolated and crystallized. An NAD(P)H-dependent carbonyl reductase specifically expressed in thyroidectomized chicken fatty liver was crystallized using the sitting-drop vapour-diffusion method with polyethylene glycol 300 as the precipitant. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 104.26, b = 81.32, c = 77.27 Å, β = 119.43°, and diffracted to 1.86 Å resolution on beamline NE3A at the Photon Factory. The overall R merge was 5.4% and the data completeness was 99.4%

Growth and optical characterizations on 3-aminophenol perchlorate (3-AMPP) crystal

Energy Technology Data Exchange (ETDEWEB)

Boopathi, K., E-mail: ramasamyp@ssn.edu.in; Ramasamy, P., E-mail: ramasamyp@ssn.edu.in [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam-603110 (India)

2014-04-24

A single crystal of organic nonlinear optical material 3-aminophenol perchlorate (3-AMP) was successfully grown by the slow evaporation solution method. Single-crystal X-ray diffractrometer was utilized to measure unit cell parameters and to confirm lattice parameter. 3-aminophenol perchlorate belongs to monoclinic space group P2{sub 1}. The optical transparency window in the UV-vis-NIR region is found to be good for nonlinear optical applications second harmonic studies were carried out. The second harmonic output intensity was tested using the Kurtz and Perry powder method and was found to be 1.1 times that of potassium dihydrogen phosphate (KDP)

X-ray diffraction studies of the Tl(GaS{sub 2}){sub 1–x}(InSe{sub 2}){sub x} solid solutions

Energy Technology Data Exchange (ETDEWEB)

Sheleg, A. U.; Hurtavy, V. G., E-mail: hurtavy@physics.by; Chumak, V. A. [National Academy of Sciences of Belarus, Scientific-Practical Materials Research Center (Belarus); Mustafaeva, S. N.; Kerimova, E. M. [Azerbaijan National Academy of Sciences, Institute of Physics (Azerbaijan)

2016-07-15

The unit-cell parameters of crystals obtained in the Tl(GaS{sub 2}){sub 1–x}(InSe{sub 2}){sub x} system are measured by X-ray diffraction. The relationship between these parameters and composition is determined. It is shown that, with growing x, the a, b, and c parameters increase and the β angle decreases. Two types of solid solutions are found in the Tl(GaS{sub 2}){sub 1–x}(InSe{sub 2}){sub x} system: one is based on compound TlGaS{sub 2} with monoclinic structure and the other is based on TlInSe{sub 2} with tetragonal structure.

A Phase Transformation with no Change in Space Group Symmetry: Octafluoronaphtalene

DEFF Research Database (Denmark)

Pawley, G. S.; Dietrich, O. W.

1975-01-01

A solid-state phase transformation in octafluoronaphthalene has been discovered at 266.5K on cooling, and at 15K higher on heating. The symmetry of both phases is found to be the same, namely monoclinic with space group P21/c. The unit cell parameters change by up to 10%, but the integrity...... of a single crystal, which shatters on cooling, is good enough for a single-crystal structure determination. This has been done in both phases to a sufficient accuracy that a mechanism for the transformation can be proposed. Molecules which lie parallel to one another shear to a new parallel position...

PL-1 program system for generalized Patterson superpositions. [PL1GEN, SYMPL1, and ALSPL1, in PL/1 for IBM 360/65 computer

Energy Technology Data Exchange (ETDEWEB)

Hubbard, C.R.; Babich, M.W.; Jacobson, R.A.

1977-01-01

A new system of three programs written in PL/1 can calculate symmetry and Patterson superposition maps for triclinic, monoclinic, and orthorhombic space groups as well as any space group reducible to one of these three. These programs are based on a system of FORTRAN programs developed at Ames Laboratory, but are more general and have expanded utility, especially with regard to large unit cells. The program PLIGEN calculates a direct access data set, SYMPL1 calculates a direct access symmetry map, and ALSPL1 calculates a superposition map using one or multiple superpositions. A detailed description of the use of these programs including symbolic program listings is included. 2 tables.

Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures

Directory of Open Access Journals (Sweden)

Vassilios Yannopapas

2015-03-01

Full Text Available We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional electromagnetic response. In particular, we show that the use of scatterers with low refractive-index contrast favors the formation of unidirectional frequency gaps which is the optimal route for achieving unidirectional wave propagation.

Unidirectional Wave Propagation in Low-Symmetric Colloidal Photonic-Crystal Heterostructures.

Science.gov (United States)

Yannopapas, Vassilios

2015-03-19

We show theoretically that photonic crystals consisting of colloidal spheres exhibit unidirectional wave propagation and one-way frequency band gaps without breaking time-reversal symmetry via, e.g., the application of an external magnetic field or the use of nonlinear materials. Namely, photonic crystals with low symmetry such as the monoclinic crystal type considered here as well as with unit cells formed by the heterostructure of different photonic crystals show significant unidirectional electromagnetic response. In particular, we show that the use of scatterers with low refractive-index contrast favors the formation of unidirectional frequency gaps which is the optimal route for achieving unidirectional wave propagation.

Growth, structural, spectroscopic and optical characterization of barium doped calcium tartrate

Science.gov (United States)

Verma, Seema; Raina, Bindu; Gupta, Vandana; Bamzai, K. K.

2018-05-01

Barium doped calcium tartrates synthesized by controlled diffusion using silica gel technique at ambient temperature was characterized by single crystal X-ray diffraction which establishes monoclinic crystal system with volume of the unit cell 923.97(10) Ǻ3 and the space group being P21. UV - Vis characterization gives various linear optical constants like absorption, transmittance, reflectance, band gap, extinction coefficient, urbach energy, complex dielectric constant, optical and electrical conductivity. These constants are considered to be essential in characterizing materials that are used in various applications like fabrication of optoelectronic devices. FTIR spectrum establishes the presence of various bands of functional groups expected from metal tartrate with water of crystallization.

The role of total cell-free DNA in predicting outcomes among trauma patients in the intensive care unit

DEFF Research Database (Denmark)

Gögenur, Mikail; Burcharth, Jakob; Gögenur, Ismail

2017-01-01

searched Pubmed, Embase, Scopus and the Cochrane Central Register for Controlled Trials and reference lists of relevant articles for studies that assessed the prognostic value of cell-free DNA detection in trauma patients in the intensive care unit. Outcomes of interest included survival, posttraumatic...

Planar conjugated polymers containing 9,10-disubstituted phenanthrene units for efficient polymer solar cells.

Science.gov (United States)

Li, Guangwu; Kang, Chong; Li, Cuihong; Lu, Zhen; Zhang, Jicheng; Gong, Xue; Zhao, Guangyao; Dong, Huanli; Hu, Wenping; Bo, Zhishan

2014-06-01

Four novel conjugated polymers (P1-4) with 9,10-disubstituted phenanthrene (PhA) as the donor unit and 5,6-bis(octyloxy)benzothiadiazole as the acceptor unit are synthesized and characterized. These polymers are of medium bandgaps (2.0 eV), low-lying HOMO energy levels (below -5.3 eV), and high hole mobilities (in the range of 3.6 × 10(-3) to 0.02 cm(2) V(-1) s(-1) ). Bulk heterojunction (BHJ) polymer solar cells (PSCs) with P1-4:PC71 BM blends as the active layer and an alcohol-soluble fullerene derivative (FN-C60) as the interfacial layer between the active layer and cathode give the best power conversion efficiency (PCE) of 4.24%, indicating that 9,10-disubstituted PhA are potential donor materials for high-efficiency BHJ PSCs. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics simulation and x-ray structural studies of mode-coupling in monoclinic K2ZnBr4

International Nuclear Information System (INIS)

Machida, Mitsuo; Itoh, Hideaki; Koyano, Nobumitsu

2003-01-01

The mode-coupling between the rotational and translational motions in the monoclinic K 2 ZnBr 4 was studied by the molecular dynamics simulation and X-ray structure analysis. In the structure analysis, the Fourier analysis indicates that, in the paraelectric phase, electron densities of the bromines Br1 and Br2 on the mirror plane are fairly elongated in the b direction, while the density of the bromine Br3 at the general position spreads more or less in the a direction. In the ferroelectric phase, the elongation is suppressed in particular for Br1 and Br2, and the densities of Br3 and Br4, which are equivalent each other in the paraelectric phase, are nearly isotropic. In addition, Br1 and Br2 displace in the b direction through the rotation of the ZnBr 4 2- ion about the a axis. In the simulation, the ZnBr 4 2- ions are treated as rigid-bodies. The trajectories of the bromines reproduce satisfactorily the characteristic feature of the Fourier maps. This means that the ZnBr 4 2- ions are approximately regarded as rigid-bodies even in the real K 2 ZnBr 4 . The mode-coupling analysis shows that, in the ZnBr 4 2- rigid-bodies, the rotational motion about the a axis and the translational motion in the b direction couple strongly. Moreover, the displacements of rotational and translational motions in the b direction are almost synchronous for Br1 and Br2, and almost asynchronous for Br3 and Br4. (author)

Novel web-based real-time dashboard to optimize recycling and use of red cell units at a large multi-site transfusion service

Directory of Open Access Journals (Sweden)

Christopher Sharpe

2014-01-01

Full Text Available Background: Effective blood inventory management reduces outdates of blood products. Multiple strategies have been employed to reduce the rate of red blood cell (RBC unit outdate. We designed an automated real-time web-based dashboard interfaced with our laboratory information system to effectively recycle red cell units. The objective of our approach is to decrease RBC outdate rates within our transfusion service. Methods: The dashboard was deployed in August 2011 and is accessed by a shortcut that was placed on the desktops of all blood transfusion services computers in the Capital District Health Authority region. It was designed to refresh automatically every 10 min. The dashboard provides all vital information on RBC units, and implemented a color coding scheme to indicate an RBC unit′s proximity to expiration. Results: The overall RBC unit outdate rate in the 7 months period following implementation of the dashboard (September 2011-March 2012 was 1.24% (123 units outdated/9763 units received, compared to similar periods in 2010-2011 and 2009-2010: 2.03% (188/9395 and 2.81% (261/9220, respectively. The odds ratio of a RBC unit outdate postdashboard (2011-2012 compared with 2010-2011 was 0.625 (95% confidence interval: 0.497-0.786; P < 0.0001. Conclusion: Our dashboard system is an inexpensive and novel blood inventory management system which was associated with a significant reduction in RBC unit outdate rates at our institution over a period of 7 months. This system, or components of it, could be a useful addition to existing RBC management systems at other institutions.

Heat and Mass Transfer during Hydrogen Generation in an Array of Fuel Bars of a BWR Using a Periodic Unit Cell

Directory of Open Access Journals (Sweden)

H. Romero-Paredes

2012-01-01

Full Text Available This paper presents, the numerical analysis of heat and mass transfer during hydrogen generation in an array of fuel cylinder bars, each coated with a cladding and a steam current flowing outside the cylinders. The analysis considers the fuel element without mitigation effects. The system consists of a representative periodic unit cell where the initial and boundary-value problems for heat and mass transfer were solved. In this unit cell, we considered that a fuel element is coated by a cladding with steam surrounding it as a coolant. The numerical simulations allow describing the evolution of the temperature and concentration profiles inside the nuclear reactor and could be used as a basis for hybrid upscaling simulations.

Uncertainty analysis of light water reactor unit fuel pin cells

Energy Technology Data Exchange (ETDEWEB)

Kamerow, S.; Ivanov, K., E-mail: sln107@PSU.EDU, E-mail: kni1@PSU.EDU [Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, PA (United States); Moreno, C. Arenas, E-mail: cristina.arenas@UPC.EDU [Department of Physics and Nuclear Engineering, Technical University of Catalonia, Barcelona (Spain)

2011-07-01

The study explored the calculation of uncertainty based on available covariance data and computational tools. Uncertainty due to temperature changes and different fuel compositions are the main focus of this analysis. Selected unit fuel pin cells were analyzed according to the OECD LWR UAM benchmark specifications. Criticality and uncertainty analyses were performed using TSUNAMI-1D sequence in SCALE 6.0. It was found that uncertainties increase with increasing temperature while k{sub eff} decreases. This increase in the uncertainty is due to the increase in sensitivity of the largest contributor of uncertainty, namely nuclide reaction {sup 238}U (n, gamma). The sensitivity grew larger as the capture cross-section of {sup 238}U expanded due to Doppler broadening. In addition, three different compositions (UOx, MOx, and UOxGd{sub 2}O{sub 3}) of fuel cells were analyzed. It showed a remarkable increase in uncertainty in k{sub eff} for the case of the MOx fuel cell and UOxGd{sub 2}O{sub 3} fuel cell. The increase in the uncertainty of k{sub eff} in UOxGd{sub 2}O{sub 3} fuel was nearly twice of that in MOx fuel and almost four times the amount in UOx fuel. The components of the uncertainties in k{sub eff} in each case were examined and it was found that the neutron-nuclide reaction of {sup 238}U, mainly (n,n'), contributed the most to the uncertainties in the cases of MOx and UOxGd{sub 2}O{sub 3}. At higher energy, the covariance coefficient matrix of {sup 238}U (n,n') to {sup 238}U (n,n') and {sup 238}U (n,n') cross-section showed very large values. Further, examination of the UOxGd{sub 2}O{sub 3} case found that the {sup 238}U (n,n') became the dominant contributor to the uncertainty because most of the thermal neutrons in the cell were absorbed by Gadolinium in UOxGd{sub 2}O{sub 3} case and thus shifting the neutron spectrum to higher energy. For the MOx case on other hand, {sup 239}Pu has a very strong absorption cross-section at low energy

A Miniaturized Antenna with Negative Index Metamaterial Based on Modified SRR and CLS Unit Cell for UWB Microwave Imaging Applications

Directory of Open Access Journals (Sweden)

Md. Moinul Islam

2015-01-01

Full Text Available A miniaturized antenna employing a negative index metamaterial with modified split-ring resonator (SRR and capacitance-loaded strip (CLS unit cells is presented for Ultra wideband (UWB microwave imaging applications. Four left-handed (LH metamaterial (MTM unit cells are located along one axis of the antenna as the radiating element. Each left-handed metamaterial unit cell combines a modified split-ring resonator (SRR with a capacitance-loaded strip (CLS to obtain a design architecture that simultaneously exhibits both negative permittivity and negative permeability, which ensures a stable negative refractive index to improve the antenna performance for microwave imaging. The antenna structure, with dimension of 16 × 21 × 1.6 mm3, is printed on a low dielectric FR4 material with a slotted ground plane and a microstrip feed. The measured reflection coefficient demonstrates that this antenna attains 114.5% bandwidth covering the frequency band of 3.4–12.5 GHz for a voltage standing wave ratio of less than 2 with a maximum gain of 5.16 dBi at 10.15 GHz. There is a stable harmony between the simulated and measured results that indicate improved nearly omni-directional radiation characteristics within the operational frequency band. The stable surface current distribution, negative refractive index characteristic, considerable gain and radiation properties make this proposed negative index metamaterial antenna optimal for UWB microwave imaging applications.

HREM study of Bi-oxide based high Tc superconductors

International Nuclear Information System (INIS)

Hewat, E.A.

1988-01-01

A HREM study of the superstructure and structural defects in Bi 2-x Pb x Sr 2 CaCu 2 O 8 and Bi 2-x Pb x (SrCa) 2 CuO 6 (for x=0 and x=0.4) is presented. The superstructures are shown to involve waves of distortion along the b-axis. These waves are locked on to the lattice positions so that they have a local wave length of 4,5,6,7 or 8 times the basic unit cell. The superstructures are composed of roughly periodic combinations of these basic building blocks (waves). The lead doped superconductors show a less pronounced but more complicated superstructure along b where two distinct periodicities close to 4 and 7 times the basic unit cell predominate. In each of the compounds studied the superstructure, in the better ordered crystals, is shown to be commensurate with a unit cell between 5 and 23 times the basic unit cell. The superstructure in Bi 2-x Pb x Sr 2 CaCu 2 O 8 is orthorhombic where as the superstructure in Bi 2-x Pb x (SrCa) 2 CuO 6 is monoclinic. All these superconductors have a low ''twin'' density (ie density of 90 0 twist boundaries). They exhibit many dislocations and dislocation arrays associated with the weak bonding between BiO planes. They also form non-stoechiometric stacking faults with local changes in the c-axis spacing between layers

Crystallization and preliminary X-ray analysis of Na-ASP-1, a multi-domain pathogenesis-related-1 protein from the human hookworm parasite Necator americanus

International Nuclear Information System (INIS)

Asojo, Oluwatoyin A.; Loukas, Alex; Inan, Mehmet; Barent, Rick; Huang, Jicai; Plantz, Brad; Swanson, Amber; Gouthro, Mark; Meagher, Michael M.; Hotez, Peter J.

2005-01-01

In order to clarify the structural basis of the pathogenesis-related-1 domain, Na-ASP-1, the first multi-domain ASP from the human hookworm parasite N. americanus, has been crystallized. 2.2 Å resolution data have been collected from a crystal belonging to the monoclinic space group P2 1 . Human hookworm infection is a major cause of anemia and malnutrition in the developing world. In an effort to control hookworm infection, the Human Hookworm Vaccine Initiative has identified candidate vaccine antigens from the infective larval stage (L3) of the parasite, including a family of pathogenesis-related-1 (PR-1) proteins known as the ancylostoma-secreted proteins (ASPs). The functions of the ASPs are unknown. In addition, it is unclear why some ASPs have one while others have multiple PR-1 domains. There are no known structures of a multi-domain ASP and in an effort to remedy this situation, recombinant Na-ASP-1 has been expressed, purified and crystallized. Na-ASP-1 is a 406-amino-acid multi-domain ASP from the prevalent human hookworm parasite Necator americanus. Useful X-ray data to 2.2 Å have been collected from a crystal that belongs to the monoclinic space group P2 1 with unit-cell parameters a = 67.7, b = 74.27, c = 84.60 Å, β = 112.12°. An initial molecular-replacement solution has been obtained with one monomer in the asymmetric unit

Crystallization and preliminary X-ray analysis of Na-ASP-1, a multi-domain pathogenesis-related-1 protein from the human hookworm parasite Necator americanus

Energy Technology Data Exchange (ETDEWEB)

Asojo, Oluwatoyin A., E-mail: oasojo@unmc.edu [Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical Center, Omaha, NE 68198-7696 (United States); Loukas, Alex [Department of Microbiology and Tropical Medicine, The George Washington University Medical Center, Washington DC 20037 (United States); Division of Infectious Diseases and Immunology, Queensland Institute of Medical Research, Brisbane, QLD 4006 (Australia); Inan, Mehmet; Barent, Rick; Huang, Jicai; Plantz, Brad; Swanson, Amber; Gouthro, Mark; Meagher, Michael M. [Department of Chemical Engineering, The University of Nebraska-Lincoln, Lincoln, NE 68588-0643 (United States); Hotez, Peter J. [Department of Microbiology and Tropical Medicine, The George Washington University Medical Center, Washington DC 20037 (United States); Eppley Institute for Research in Cancer and Allied Diseases, 987696 Nebraska Medical Center, Omaha, NE 68198-7696 (United States)

2005-04-01

In order to clarify the structural basis of the pathogenesis-related-1 domain, Na-ASP-1, the first multi-domain ASP from the human hookworm parasite N. americanus, has been crystallized. 2.2 Å resolution data have been collected from a crystal belonging to the monoclinic space group P2{sub 1}. Human hookworm infection is a major cause of anemia and malnutrition in the developing world. In an effort to control hookworm infection, the Human Hookworm Vaccine Initiative has identified candidate vaccine antigens from the infective larval stage (L3) of the parasite, including a family of pathogenesis-related-1 (PR-1) proteins known as the ancylostoma-secreted proteins (ASPs). The functions of the ASPs are unknown. In addition, it is unclear why some ASPs have one while others have multiple PR-1 domains. There are no known structures of a multi-domain ASP and in an effort to remedy this situation, recombinant Na-ASP-1 has been expressed, purified and crystallized. Na-ASP-1 is a 406-amino-acid multi-domain ASP from the prevalent human hookworm parasite Necator americanus. Useful X-ray data to 2.2 Å have been collected from a crystal that belongs to the monoclinic space group P2{sub 1} with unit-cell parameters a = 67.7, b = 74.27, c = 84.60 Å, β = 112.12°. An initial molecular-replacement solution has been obtained with one monomer in the asymmetric unit.

Synthesis, characterizations and catalytic studies of a new two-dimensional metal-organic framework based on Co-carboxylate secondary building units

Science.gov (United States)

Bagherzadeh, Mojtaba; Ashouri, Fatemeh; Đaković, Marijana

2015-03-01

A metal-organic framework [Co3(BDC)3(DMF)2(H2O)2] was synthesized and structurally characterized. X-ray single crystal analysis revealed that the framework contains a 2D polymeric chain through coordination of 1,4-benzenedicarboxylic acid linker ligand to cobalt centers. The polymer crystallize in monoclinic P21/n space group with a=13.989(3) Å, b=9.6728(17) Å, c=16.707(3) Å, and Z=2. The polymer features a framework based on the perfect octahedral Co-O6 secondary building units. The catalytic activities of [Co3(BDC)3(DMF)2(H2O)2]n for olefins oxidation was conducted. The heterogeneous catalyst could be facilely separated from the reaction mixture, and reused three times without significant degradation in catalytic activity. Furthermore, no contribution from homogeneous catalysis of active species leaching into reaction solution was detected.

In-house SIRAS phasing of the polyunsaturated fatty-acid isomerase from Propionibacterium acnes

International Nuclear Information System (INIS)

Liavonchanka, Alena; Hornung, Ellen; Feussner, Ivo; Rudolph, Markus

2006-01-01

Low iodide concentrations were sufficient to allow SAD and SIRAS phasing of cubic crystals of a novel fatty acid isomerase using Cu Kα radiation. The polyenoic fatty-acid isomerase from Propionibacterium acnes (PAI) catalyzes the double-bond isomerization of linoleic acid to conjugated linoleic acid, which is a dairy- or meat-derived fatty acid in the human diet. PAI was overproduced in Escherichia coli and purified to homogeneity as a yellow-coloured protein. The nature of the bound cofactor was analyzed by absorption and fluorescence spectroscopy. Single crystals of PAI were obtained in two crystal forms. Cubic shaped crystals belong to space group I2 1 3, with a unit-cell parameter of 160.4 Å, and plate-like crystals belong to the monoclinic space group C2, with unit-cell parameters a = 133.7, b = 60.8, c = 72.2 Å, β = 115.8°. Both crystal forms contain one molecule per asymmetric unit and diffract to a resolution of better than 2.0 Å. Initial phases were obtained by SIRAS from in-house data from a cubic crystal that was soaked with an unusually low KI concentration of 0.25 M

Crystallization and preliminary X-ray analysis of 2,3-diketo-5-methylthiopentyl-1-phosphate enolase from Bacillus subtilis

International Nuclear Information System (INIS)

Tamura, Haruka; Ashida, Hiroki; Koga, Shogo; Saito, Yohtaro; Yadani, Tomonori; Kai, Yasushi; Inoue, Tsuyoshi; Yokota, Akiho; Matsumura, Hiroyoshi

2009-01-01

Crystals of the 45.1 kDa functional form of 2,3-diketo-5-methylthiopentyl-1-phosphate enolase from B. subtilis diffracted to 2.30 Å resolution. 2,3-Diketo-5-methylthiopentyl-1-phosphate enolase (DK-MTP-1P enolase) from Bacillus subtilis was crystallized using the hanging-drop vapour-diffusion method. Crystals grew using PEG 3350 as the precipitant at 293 K. The crystals diffracted to 2.3 Å resolution at 100 K using synchrotron radiation and were found to belong to the monoclinic space group P2 1 , with unit-cell parameters a = 79.3, b = 91.5, c = 107.0 Å, β = 90.8°. The asymmetric unit contained four molecules of DK-MTP-1P enolase, with a V M value of 2.2 Å 3 Da −1 and a solvent content of 43%

Purification, crystallization and preliminary X-ray diffraction studies of d-tagatose 3-epimerase from Pseudomonas cichorii

Energy Technology Data Exchange (ETDEWEB)

Yoshida, Hiromi; Yamada, Mitsugu [Molecular Structure Research Group, Information Technology Center and Faculty of Medicine, Kagawa University, 1750-1 Ikenobe, Miki-cho, Kita-gun, Kagawa 761-0793 (Japan); Nishitani, Takeyori; Takada, Goro; Izumori, Ken [Department of Biochemistry and Food Science, Faculty of Agriculture and Rare Sugar Research Center, Kagawa University, Miki-cho, Kagawa 761-0795 (Japan); Kamitori, Shigehiro, E-mail: kamitori@med.kagawa-u.ac.jp [Molecular Structure Research Group, Information Technology Center and Faculty of Medicine, Kagawa University, 1750-1 Ikenobe, Miki-cho, Kita-gun, Kagawa 761-0793 (Japan)

2007-02-01

Recombinant d-tagatose 3-epimerase from P. cichorii was purified and crystallized. Diffraction data were collected to 2.5 Å resolution. d-Tagatose 3-epimerase (D-TE) from Pseudomonas cichorii catalyzes the epimerization of various ketohexoses at the C3 position. The epimerization of d-psicose has not been reported with epimerases other than P. cichorii D-TE and d-psicose 3-epimerase from Agrobacterium tumefaciens. Recombinant P. cichorii D-TE has been purified and crystallized. Crystals of P. cichorii D-TE were obtained by the sitting-drop method at room temperature. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 76.80, b = 94.92, c = 91.73 Å, β = 102.82°. Diffraction data were collected to 2.5 Å resolution. The asymmetric unit is expected to contain four molecules.

Purification, crystallization and preliminary X-ray diffraction studies of d-tagatose 3-epimerase from Pseudomonas cichorii

International Nuclear Information System (INIS)

Yoshida, Hiromi; Yamada, Mitsugu; Nishitani, Takeyori; Takada, Goro; Izumori, Ken; Kamitori, Shigehiro

2007-01-01

Recombinant d-tagatose 3-epimerase from P. cichorii was purified and crystallized. Diffraction data were collected to 2.5 Å resolution. d-Tagatose 3-epimerase (D-TE) from Pseudomonas cichorii catalyzes the epimerization of various ketohexoses at the C3 position. The epimerization of d-psicose has not been reported with epimerases other than P. cichorii D-TE and d-psicose 3-epimerase from Agrobacterium tumefaciens. Recombinant P. cichorii D-TE has been purified and crystallized. Crystals of P. cichorii D-TE were obtained by the sitting-drop method at room temperature. The crystal belongs to the monoclinic space group P2 1 , with unit-cell parameters a = 76.80, b = 94.92, c = 91.73 Å, β = 102.82°. Diffraction data were collected to 2.5 Å resolution. The asymmetric unit is expected to contain four molecules

The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4'-bipyridine).

Science.gov (United States)

Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D; Baggio, Ricardo

2014-10-01

Controlled heating of single crystals of the previously reported [Köferstein & Robl (2007). Z. Anorg. Allg. Chem. 633, 1127-1130] dihydrate {[Co(pht)(bpy)(H2O)2]·2H2O}n, (II) [where pht is phthalate (C8H4O4) and bpy is 4,4'-bipyridine (C10H8N2)], produced a topotactic transformation into an unreported diaqua anhydrate, namely poly[diaqua(μ2-benzene-1,2-dicarboxylato-κ(2)O(1):O(2))(μ2-4,4'-bipyridine-κ(2)N:N')cobalt(II)], [Co(C8H4O4)(C10H8N2)(H2O)2]n, (IIa). The structural change consists of the loss of the two solvent water molecules linking the original two-dimensional covalent substructures which are the `main frame' of the monoclinic P2/n hydrate (strictly preserved during the transformation), with further reaccommodation of the latter. The anhydrate organizes itself in the orthorhombic system (space group Pmn2(1)) in a disordered fashion, where the space-group-symmetry restrictions are achieved only in a statistical sense, with mirror-related two-dimensional planar substructures, mirrored in a plane perpendicular to [100]. Thus, the asymmetric unit in the refined model is composed of two superimposed mirror-related `ghosts' of half-occupancy each. Similarities and differences with the parent dihydrate and some other related structures in the literature are discussed.

Development of a unit suitable for corrosion monitoring in district heating systems. Experiences with the LOCOR-cell test method

DEFF Research Database (Denmark)

Andersen, Asbjørn; Hilbert, Lisbeth Rischel

2004-01-01

A by-pass unit suitable for placement of a number of different probes for corrosion monitoring has been designed. Also measurements of water parameters are allowed in a side stream from the unit. The project is a part of the Nordic Innovation Fund project KORMOF. The by-pass unit has been installed...... in 6 pressurised circulating heating systems and in one cooling system. 7 different corrosion monitoring methods have been used to study corrosion rates and types in dependency of water chemistry. This paper describes the design of the by-pass unit including water analysis methods. It also describes...... the purpose, background and gained results of one of the used monitoring techniques, the crevice corrosion measurements obtained by the LOCOR-Cell„§. The crevice corrosion cell was developed by FORCE Technology in a previous district heating project financed by Nordic Industrial Fund (1)(2). Results from...

Calcitonin, phosphate, and the osteocyte--osteoblast bone cell unit

Energy Technology Data Exchange (ETDEWEB)

Talmage, R.V.; Matthews, J.L.; Martin, J.H.; Kennedy, J.W. III; Davis, W.L.; Roycroft, J.H. Jr.

1974-01-01

In this report we have attempted to correlate the morphological and chemical changes that occur in the long bone (tibia) of rats with the hypocalcemia that is produced following calcitonin injection or release from its gland of origin. By varying the supply of phosphate available to the rat, it has been possible to demonstrate that changes produced by CT both in bone and in plasma calcium concentrations were dependent upon an adequate supply of this ion. It is, therefore, postulated that the hypocalcemia produced by calcitonin is secondary to the formation of a calcium phosphate complex in and around osteocytes and lining cells. It is suggested that this complex, which is normally prevented from transforming to apatite crystal by the presence of an inhibitor, reduces the availability of calcium for rapid transport to the ECF. The reduction in calcium flux from bone to ECF results in a rapid and transient hypocalcemia. Regardless of the status of this postulate, we have at least demonstrated that the osteocyte-osteoblast unit of compact bone reacts rapidly to calcitonin in a process requiring phosphate in a sequence of events which can be closely correlated to the hypocalcemic action of the hormone.

Impact of selection of cord blood units from the United States and swiss registries on the cost of banking operations.

Science.gov (United States)

Bart, Thomas; Boo, Michael; Balabanova, Snejana; Fischer, Yvonne; Nicoloso, Grazia; Foeken, Lydia; Oudshoorn, Machteld; Passweg, Jakob; Tichelli, Andre; Kindler, Vincent; Kurtzberg, Joanne; Price, Thomas; Regan, Donna; Shpall, Elizabeth J; Schwabe, Rudolf

2013-02-01

Over the last 2 decades, cord blood (CB) has become an important source of blood stem cells. Clinical experience has shown that CB is a viable source for blood stem cells in the field of unrelated hematopoietic blood stem cell transplantation. Studies of CB units (CBUs) stored and ordered from the US (National Marrow Donor Program (NMDP) and Swiss (Swiss Blood Stem Cells (SBSQ)) CB registries were conducted to assess whether these CBUs met the needs of transplantation patients, as evidenced by units being selected for transplantation. These data were compared to international banking and selection data (Bone Marrow Donors Worldwide (BMDW), World Marrow Donor Association (WMDA)). Further analysis was conducted on whether current CB banking practices were economically viable given the units being selected from the registries for transplant. It should be mentioned that our analysis focused on usage, deliberately omitting any information about clinical outcomes of CB transplantation. A disproportionate number of units with high total nucleated cell (TNC) counts are selected, compared to the distribution of units by TNC available. Therefore, the decision to use a low threshold for banking purposes cannot be supported by economic analysis and may limit the economic viability of future public CB banking. We suggest significantly raising the TNC level used to determine a bankable unit. A level of 125 × 10(7) TNCs, maybe even 150 × 10(7) TNCs, might be a viable banking threshold. This would improve the return on inventory investments while meeting transplantation needs based on current selection criteria.

DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}:F)

Energy Technology Data Exchange (ETDEWEB)

El-Shazly, Tamer S.; Rehim, Sayed S.A. [Ain-Shams University, Chemistry Department, Faculty of Science, Cairo (Egypt); Hassan, Walid M.I. [Cairo University, Chemistry Department, Faculty of Science, Giza (Egypt); Allam, Nageh K. [American University in Cairo, Energy Materials Lab (EML), School of Sciences and Engineering, New Cairo (Egypt)

2016-09-15

We report on the effect of fluorine doping on the electronic structure and optical properties of monoclinic niobium pentoxide (B-Nb{sub 2}O{sub 5}) as revealed by the first principles calculations. Density functional theory (DFT) along with generalized gradient approximation (GGA) at the revised Perdew-Burke-Ernzerhof (PBEsol) exchange-correlation functional was used in this study. The band calculations revealed that the studied materials are indirect bandgap semiconductors, with bandgap energies of 2.67 and 2.28 eV for the undoped and F-doped B-Nb{sub 2}O{sub 5}, respectively. Upon doping B-Nb{sub 2}O{sub 5}, the Fermi level shifts towards the conduction band, allowing optical absorption in the visible region with enhanced transmittance in the wavelength range 400-1000 nm. The calculated static refractive index of the undoped B-Nb{sub 2}O{sub 5} is in good agreement with the reported experimental value, which is enhanced upon F-incorporation resulting in cladding properties for the F-doped B-Nb{sub 2}O{sub 5}. Also, the effective mass of free charge carriers increased upon F-doping. The enhanced properties were attributed to the effect of the excessive valent electron of the incorporated F atom. (orig.)

Cloning, expression, purification, crystallization and preliminary X-ray analysis of the human RuvBL1–RuvBL2 complex

International Nuclear Information System (INIS)

Gorynia, Sabine; Matias, Pedro M.; Bandeiras, Tiago M.; Donner, Peter; Carrondo, Maria Arménia

2008-01-01

A truncated variant of the human RuvBL1–RuvBL2 complex was cloned, expressed, purified and crystallised. Synchrotron diffraction data to 4 Å resolution were used to carry out a preliminary crystallographic analysis of the complex. The complex of RuvBL1 and its homologue RuvBL2, two evolutionarily highly conserved eukaryotic proteins belonging to the AAA + (ATPase associated with diverse cellular activities) family of ATPases, was co-expressed in Escherichia coli. For crystallization purposes, the flexible domains II of RuvBL1 and RuvBL2 were truncated. The truncated RuvBL1–RuvBL2 complex was crystallized using the hanging-drop vapour-diffusion method at 293 K. The crystals were hexagonal-shaped plates and belonged to either the orthorhombic space group C222 1 , with unit-cell parameters a = 111.4, b = 188.0, c = 243.4 Å and six monomers in the asymmetric unit, or the monoclinic space group P2 1 , with unit-cell parameters a = 109.2, b = 243.4, c = 109.3 Å, β = 118.7° and 12 monomers in the asymmetric unit. The crystal structure could be solved by molecular replacement in both possible space groups and the solutions obtained showed that the complex forms a dodecamer

Anomalous lattice compressibility of hexagonal Eu{sub 2}O{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Irshad, K.A.; Chandra Shekar, N.V., E-mail: chandru@igcar.gov.in

2017-07-01

Monoclinic Eu{sub 2}O{sub 3} was investigated in a Mao-Bell type diamond anvil cell using angle dispersive x-ray diffraction up to a pressure of 26 GPa. Pressure induced structural phase transition from monoclinic to hexagonal phase was observed at 4.3 GPa with 2% volume collapse. Birch –Murnaghan equation of state fit to the pressure volume data yielded a bulk modulus of 159(9) GPa and 165(6) GPa for the monoclinic and hexagonal phases respectively. Equation of state fitting to the structural parameters yielded an axial compressibility of β{sub a} > β{sub c} > β{sub b} for the parent monoclinic phase, showing the least compressibility along b axis. Contrary to the available reports, an anomalous lattice compressibility behavior is observed for the high pressure hexagonal phase, characterized by pronounced hardening of a axis above 15 GPa. The observed incompressible nature of the hexagonal a axis in the pressure range 15–25 GPa is found to be compensated by doubling the compressibility along the c axis. - Highlights: • Structural phase transition in Eu{sub 2}O{sub 3} from monoclinic to hexagonal phase. • Anomalous lattice compressibility in the hexagonal phase has reported first time. • Quantitative analysis of lattice compressibility.

The effect of thermal cycling on tetragonal to monoclinic transformation in ZrO2(2%Y2O3) ceramic studied by high temperature X-ray diffraction

International Nuclear Information System (INIS)

Zhu, W.Z.; Lei, T.C.; Zhou, Y.

1993-01-01

It has been established that brittleness and reliability of ceramics can be improved by a stress-triggered tetragonal (T) to monoclinic (M) transformation in zirconia termed transformation toughening. The T → M transformation is not only influenced by such intrinsic factors as the variety and amount of stabilizers, grain size and morphology of T phase, but can be affected by the cooling rate as well. A previous study by Tsubadin, using a dilation experiment to determine the effect of thermal cycling on the T → M transformation in partially stabilized zirconia suggested that sintering temperature determined the role of thermal cycling, while the underlying cause still remains ambiguous. The intent of the present paper is to reinvestigate the effect of thermal cycling on the T → M transition in a hot pressed ZrO 2 (2%y 2 O 3 ) ceramic, using a high temperature x-ray diffractometer, and rationalize the experimental results from the viewpoint of thermodynamics

Assessment of Motor Units in Neuromuscular Disease.

Science.gov (United States)

Henderson, Robert D; McCombe, Pamela A

2017-01-01

The motor unit comprises the anterior horn cell, its axon, and the muscle fibers that it innervates. Although the true number of motor units is unknown, the number of motor units appears to vary greatly between different muscles and between different individuals. Assessment of the number and function of motor units is needed in diseases of the anterior horn cell and other motor nerve disorders. Amyotrophic lateral sclerosis is the most important disease of anterior horn cells. The need for an effective biomarker for assessing disease progression and for use in clinical trials in amyotrophic lateral sclerosis has stimulated the study of methods to measure the number of motor units. Since 1970 a number of different methods, including the incremental, F-wave, multipoint, and statistical methods, have been developed but none has achieved widespread applicability. Two methods (MUNIX and the multipoint incremental method) are in current use across multiple centres and are discussed in detail in this review, together with other recently published methods. Imaging with magnetic resonance and ultrasound is increasingly being applied to this area. Motor unit number estimates have also been applied to other neuromuscular diseases such as spinal muscular atrophy, compression neuropathies, and prior poliomyelitis. The need for an objective measure for the assessment of motor units remains tantalizingly close but unfulfilled in 2016.

Octasaccharide is the minimal length unit required for efficient binding of cyclophilin B to heparin and cell surface heparan sulphate.

Science.gov (United States)

Vanpouille, Christophe; Denys, Agnès; Carpentier, Mathieu; Pakula, Rachel; Mazurier, Joël; Allain, Fabrice

2004-09-01

Cyclophilin B (CyPB) is a heparin-binding protein first identified as a receptor for cyclosporin A. In previous studies, we reported that CyPB triggers chemotaxis and integrin-mediated adhesion of T-lymphocytes by way of interaction with two types of binding sites. The first site corresponds to a signalling receptor; the second site has been identified as heparan sulphate (HS) and appears crucial to induce cell adhesion. Characterization of the HS-binding unit is critical to understand the requirement of HS in pro-adhesive activity of CyPB. By using a strategy based on gel mobility shift assays with fluorophore-labelled oligosaccharides, we demonstrated that the minimal heparin unit required for efficient binding of CyPB is an octasaccharide. The mutants CyPB(KKK-) [where KKK- refers to the substitutions K3A(Lys3-->Ala)/K4A/K5A] and CyPB(DeltaYFD) (where Tyr14-Phe-Asp16 has been deleted) failed to interact with octasaccharides, confirming that the Y14FD16 and K3KK5 clusters are required for CyPB binding. Molecular modelling revealed that both clusters are spatially arranged so that they may act synergistically to form a binding site for the octasaccharide. We then demonstrated that heparin-derived octasaccharides and higher degree of polymerization oligosaccharides inhibited the interaction between CyPB and fluorophore-labelled HS chains purified from T-lymphocytes, and strongly reduced the HS-dependent pro-adhesive activity of CyPB. However, oligosaccharides or heparin were unable to restore adhesion of heparinase-treated T-lymphocytes, indicating that HS has to be present on the cell membrane to support the pro-adhesive activity of CyPB. Altogether, these results demonstrate that the octasaccharide is likely to be the minimal length unit required for efficient binding of CyPB to cell surface HS and consequent HS-dependent cell responses.

Crystallization and preliminary X-ray diffraction analysis of prion protein bound to the Fab fragment of the POM1 antibody

International Nuclear Information System (INIS)

Baral, Pravas Kumar; Wieland, Barbara; Swayampakula, Mridula; Polymenidou, Magdalini; Aguzzi, Adriano; Kav, Nat N. V.; James, Michael N. G.

2011-01-01

The complex of MoPrP(120–232) and Fab POM1 has been crystallized (space group C2, unit-cell parameters a = 83.68, b = 106.9, c = 76.25 Å, β = 95.6°). Diffraction data to 2.30 Å resolution have been collected using synchrotron radiation. Prion diseases are neurodegenerative diseases that are characterized by the conversion of the cellular prion protein PrP c to the pathogenic isoform PrP sc . Several antibodies are known to interact with the cellular prion protein and to inhibit this transition. An antibody Fab fragment, Fab POM1, was produced that recognizes a structural motif of the C-terminal domain of mouse prion protein. To study the mechanism by which Fab POM1 recognizes and binds the prion molecule, the complex between Fab POM1 and the C-terminal domain of mouse prion (residues 120–232) was prepared and crystallized. Crystals of this binary complex belonged to the monoclinic space group C2, with unit-cell parameters a = 83.68, b = 106.9, c = 76.25 Å, β = 95.6°

Crystallization, data collection and phasing of two digestive lysozymes from Musca domestica

Energy Technology Data Exchange (ETDEWEB)

Marana, S. R.; Cançado, F. C. [Departamento de Bioquímica, Instituto de Química, Universidade de São Paulo, São Paulo (Brazil); Valério, A. A. [Centro de Biologia Molecular e Estrutural (CeBiMe), Laboratório Nacional de Luz Síncrotron (LNLS), CP 6192, Campinas, SP 13084-971 (Brazil); Departamento de Bioquímica, Universidade Estadual de Campinas, Campinas (Brazil); Ferreira, C.; Terra, W. R. [Departamento de Bioquímica, Instituto de Química, Universidade de São Paulo, São Paulo (Brazil); Barbosa, J. A. R. G., E-mail: joao@lnls.br [Centro de Biologia Molecular e Estrutural (CeBiMe), Laboratório Nacional de Luz Síncrotron (LNLS), CP 6192, Campinas, SP 13084-971 (Brazil); Departamento de Bioquímica, Universidade Estadual de Campinas, Campinas (Brazil); Departamento de Genética e Evolução, Universidade Estadual de Campinas, Campinas (Brazil); Departamento de Bioquímica, Instituto de Química, Universidade de São Paulo, São Paulo (Brazil)

2006-08-01

The digestive lysozymes 1 and 2 from M. domestica were crystallized by vapour diffusion. The crystallographic data were processed to a maximum resolution of 1.9 Å in both cases. Lysozymes are mostly known for their defensive role against bacteria, but in several animals lysozymes have a digestive function. Here, the initial crystallographic characterization of two digestive lysozymes from Musca domestica are presented. The proteins were crystallized using the sitting-drop vapour-diffusion method in the presence of ammonium sulfate or PEG/2-propanol as the precipitant. X-ray diffraction data were collected to a maximum resolution of 1.9 Å using synchrotron radiation. The lysozyme 1 and 2 crystals belong to the monoclinic space group P2{sub 1} (unit-cell parameters a = 36.52, b = 79.44, c = 45.20 Å, β = 102.97°) and the orthorhombic space group P2{sub 1}2{sub 1}2 (unit-cell parameters a = 73.90, b = 96.40, c = 33.27 Å), respectively. The crystal structures were solved by molecular replacement and structure refinement is in progress.

Cloning, purification and preliminary crystallographic analysis of a conserved hypothetical protein, SA0961 (YlaN), from Staphylococcus aureus

International Nuclear Information System (INIS)

Xu, Ling; Sedelnikova, Svetlana E.; Baker, Patrick J.; Rice, David W.

2006-01-01

SA0961 is an unknown hypothetical protein from Staphylococcus aureus that can be identified in the Firmicutes division of Gram-positive bacteria. SA0961 was cloned and the protein was overexpressed in Escherichia coli, purified and subsequently crystallized. SA0961 is an unknown hypothetical protein from Staphylococcus aureus that can be identified in the Firmicutes division of Gram-positive bacteria. The gene for the homologue of SA0961 in Bacillus subtilis, ylaN, has been shown to be essential for cell survival, thus identifying the protein encoded by this gene as a potential target for the development of novel antibiotics. SA0961 was cloned and the protein was overexpressed in Escherichia coli, purified and subsequently crystallized. Crystals of selenomethionine-labelled SA0961 diffract to beyond 2.4 Å resolution and belong to the monoclinic space group P2 1 , with unit-cell parameters a = 31.5, b = 42.7, c = 62.7 Å, β = 92.4° and two molecules in the asymmetric unit. A full structure determination is under way to provide insights into the function of this protein

Cloning, purification and preliminary crystallographic analysis of a conserved hypothetical protein, SA0961 (YlaN), from Staphylococcus aureus

Energy Technology Data Exchange (ETDEWEB)

Xu, Ling; Sedelnikova, Svetlana E.; Baker, Patrick J.; Rice, David W., E-mail: d.rice@sheffield.ac.uk [Krebs Institute for Biomolecular Research, Department of Molecular Biology and Biotechnology, The University of Sheffield, Sheffield S10 2TN (United Kingdom)

2006-08-01

SA0961 is an unknown hypothetical protein from Staphylococcus aureus that can be identified in the Firmicutes division of Gram-positive bacteria. SA0961 was cloned and the protein was overexpressed in Escherichia coli, purified and subsequently crystallized. SA0961 is an unknown hypothetical protein from Staphylococcus aureus that can be identified in the Firmicutes division of Gram-positive bacteria. The gene for the homologue of SA0961 in Bacillus subtilis, ylaN, has been shown to be essential for cell survival, thus identifying the protein encoded by this gene as a potential target for the development of novel antibiotics. SA0961 was cloned and the protein was overexpressed in Escherichia coli, purified and subsequently crystallized. Crystals of selenomethionine-labelled SA0961 diffract to beyond 2.4 Å resolution and belong to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 31.5, b = 42.7, c = 62.7 Å, β = 92.4° and two molecules in the asymmetric unit. A full structure determination is under way to provide insights into the function of this protein.

Purification, crystallization and preliminary X-ray analysis of a thermostable glycoside hydrolase family 43 β-xylosidase from Geobacillus thermoleovorans IT-08

International Nuclear Information System (INIS)

Rohman, Ali; Oosterwijk, Niels van; Kralj, Slavko; Dijkhuizen, Lubbert; Dijkstra, Bauke W.; Puspaningsih, Ni Nyoman Tri

2007-01-01

The β-xylosidase was crystallized using PEG 6000 as precipitant. 5% PEG 6000 yielded bipyramid-shaped tetragonal crystals diffracting to 1.55 Å resolution, and 13% PEG 6000 gave rectangular monoclinic crystals diffracting to 1.80 Å resolution. The main enzymes involved in xylan-backbone hydrolysis are endo-1,4-β-xylanase and β-xylosidase. β-Xylosidase converts the xylo-oligosaccharides produced by endo-1,4-β-xylanase into xylose monomers. The β-xylosidase from the thermophilic Geobacillus thermoleovorans IT-08, a member of glycoside hydrolase family 43, was crystallized at room temperature using the hanging-drop vapour-diffusion method. Two crystal forms were observed. Bipyramid-shaped crystals belonging to space group P4 3 2 1 2, with unit-cell parameters a = b = 62.53, c = 277.4 Å diffracted to 1.55 Å resolution. The rectangular crystals belonged to space group P2 1 , with unit-cell parameters a = 57.94, b = 142.1, c = 153.9 Å, β = 90.5°, and diffracted to 1.80 Å resolution

Isolation and characterization of the environmental bacterial and fungi contamination in a pharmaceutical unit of mesenchymal stem cell for clinical use.

Science.gov (United States)

Martín, Patricia Gálvez; González, María Bermejo; Martínez, Adolfina Ruiz; Lara, Visitación Gallardo; Naveros, Beatriz Clares

2012-09-01

Design and implementation of an environmental monitoring program is vital to assure the maintenance of acceptable quality conditions in a pharmaceutical manufacturing unit of human mesenchymal stem cells. Since sterility testing methods require 14 days and these cells are only viable for several hours, they are currently administered without the result of this test. Consequently environmental monitoring is a key element in stem cell banks for assuring low levels of potential introduction of contaminants into the cell products. The aim of this study was to qualitatively and quantitatively analyze the environmental microbiological quality in a pharmaceutical manufacturing unit of human mesenchymal stem cells production for use in advanced therapies. Two hundred and sixty one points were tested monthly during one year, 156 from air and 105 from surfaces. Among the 6264 samples tested, 231 showed contamination, 76.6% for bacteria and 23.4% for fungi. Microbial genuses isolated were Staphylococcus (89.7%), Microccocus (4.5%), Kocuria (3.2%) and Bacillus (2.6%). In the identification of fungi, three genuses were detected: Aspergillus (56%), Penicillium (26%) and Cladosporium (18%). The origin of the contamination was found to be due to personnel manipulation and air microbiota. For all sampling methods, alert limits were set and corrective measures suggested. Copyright © 2012 The International Alliance for Biological Standardization. Published by Elsevier Ltd. All rights reserved.

SYNTHESIS, THERMAL STUDIES AND CRYSTAL STRUCTURE OF 4-AMINOPYRIDINIUM SEMI-OXALATE HEMIHYDRATE

Directory of Open Access Journals (Sweden)

CECILIA CHACÓN

2017-06-01

Full Text Available The title compound has been synthesized by grinding in an agate mortar. Its structure was characterized by TGA-DSC studies and single-crystal X-ray diffraction. This compound crystallize in the monoclinic system with space group C2/c, Z = 4, and unit cell parameters a = 16.109(2 Å, b = 5.748(7 Å, c = 20.580(3 Å, β = 107.36(1°. The salt, C2HO4-.C5H7N+.0.5 H2O, is an ionic ensemble assisted by hydrogen bonds established between 4-aminopyridinium cations, oxalate anions and water molecules. The three components thus construct a supramolecular assembly with a three-dimensional hydrogen bonded framework.

Crystallization and diffraction analysis of thioredoxin reductase from Streptomyces coelicolor

International Nuclear Information System (INIS)

Koháryová, Michaela; Brynda, Jiří; Řezáčová, Pavlína; Kollárová, Marta

2011-01-01

Thioredoxin reductase from S. coelicolor was crystallized and diffraction data were collected to 2.4 Å resolution. Thioredoxin reductases are homodimeric flavoenzymes that catalyze the transfer of electrons from NADPH to oxidized thioredoxin substrate. Bacterial thioredoxin reductases represent a promising target for the development of new antibiotics. Recombinant thioredoxin reductase TrxB from Streptomyces coelicolor was crystallized using the hanging-drop vapour-diffusion method. X-ray diffraction data were collected from cryocooled crystals to 2.4 Å resolution using a synchrotron-radiation source. The crystals belonged to the primitive monoclinic space group P2 1 , with unit-cell parameters a = 82.9, b = 60.6, c = 135.4 Å, α = γ = 90.0, β = 96.5°

Crystal structure of (CH3H6)3[Y(Edta)F2]xH2O

International Nuclear Information System (INIS)

Mistryukov, V.Eh.; Sergeev, A.V.; Chuklanova, E.B.; Mikhajlov, Yu.N.; Shchel okov, R.N.

1997-01-01

Difluoroethylenediaminetetraacetatoyttriate of guanidinium of the composition (CH 3 H 6 ) 3 [Y(Edta)F 2 ]xH 2 has been synthesized and studied by X-ray diffraction method. The crystals are monoclinic, unit cell parameters are as follows: a = 17.61(1), b = 10.435 (5), c = 13.467(8) A, β 100.70 (5), Z = 4, sp.gr. P2 1 /n. The structure is solved by the method of heavy atom and refined by means of the least square method in anisotropic approximation for other than hydrogen atoms up to R = 0.050; hydrogen atoms except H atoms in water molecule, localized from difference synthesis, are incorporated in the refining in fixed positions

Synthesis and crystal structure of Pb(Bipy)(DMFA)B12H12

International Nuclear Information System (INIS)

Lagun, V.L.; Solntsev, K.A.; Katser, S.B.; Orlova, A.M.; Kuznetsov, N.T.

1994-01-01

Lead complex with B 12 H 12 2- anion and neutral ligands -2,2' -bipyridine (Bipy) and dimethylformamide (DMFA) has been prepared by Pb(Bipy) B 12 H 12 recrystallization from mixed solvent DMFA - benzene (1:1). The complex prepared has been studied by the methods of IR spectroscopy, element and X-ray diffraction analyses. Parameters of monoclinic cell are as follows: 1 = 9.583(2), b = 16.958 (4), c = 18.685 (3) A; β = 105.65 (2), V = 2924 (1) A 3 , Z =4; sp.gr. P2 1 /c. The structure consists of dimer units. Pb-B distance is within 3.23-3.71 (3) A. 5 refs.; 2 figs.; 2 tabs

Synthesis and Crystal Structure of 1-Chloro-2-methyl-4-nitrobenzene

Directory of Open Access Journals (Sweden)

Jim Simpson

2012-03-01

Full Text Available The title compound (3 was prepared from 4-chloroaniline in good yield on successive oxidation and methylation and its crystal and molecular structure is reported. The compound crystallizes in the monoclinic space group P 21/n with unit cell dimensions a = 13.5698(8, b = 3.7195 (3, c = 13.5967 (8 Å, ß = 91.703(3 °, V = 685.96 (10 Å3. The molecule is essentially planar with a dihedral angle of 6.2(3 ° between the nitro group and the phenyl ring. The crystal structure is stabilised by π...π contacts between adjacent benzene rings together with C–H...O hydrogen bonds and close Cl...O contacts.

Experimental and first principle study of the structure, electronic, optical and luminescence properties of M-type GdNbO4 phosphor

Science.gov (United States)

Ding, Shoujun; Zhang, Haotian; Zhang, Qingli; Chen, Yuanzhi; Dou, Renqin; Peng, Fang; Liu, Wenpeng; Sun, Dunlu

2018-06-01

In this work, GdNbO4 polycrystalline with monoclinic phase was prepared by traditional high-temperature solid-state reaction. Its structure was determined by X-ray diffraction and its unit cell parameters were obtained with Rietveld refinement method. Its luminescence properties (including absorbance, emission and luminescence lifetime) were investigated with experiment method and the CIE chromaticity coordinate was presented. Furthermore, a systematic theoretical calculation (including band gap, density of states and optical properties) based on the density function theory methods was performed on GdNbO4. Lastly, a comparison between experiment and calculated results was conducted. The calculated and experiment results obtained in this work can provide an essential understanding of GdNbO4 material.

A hydrous Ca-bearing magnesium carbonate from playa lake sediments, Salines Lake, Spain

Science.gov (United States)

Queralt, I.; Julia, R.; Plana, F.; Bischoff, J.L.

1997-01-01

Sediments of playa Lake Salines, SE, Spain, contain a carbonate mineral characterized by X-ray diffraction peaks very similar to, but systematically shifted from those of pure magnesite. Analyses (SEM, IR and Raman spectroscopy, DTA, TGA, and ICP) indicate the mineral is a hydrous Ca-bearing magnesium carbonate with the chemical formula (Mg0.92,Ca0.08)CO3??3H2O. Thermal characteristics of the mineral are similar to those of other known hydrated magnesium carbonates. X-ray and electron diffraction data suggests a monoclinic system (P21/n space group) with unit-cell parameters of a = 6.063(6), b = 10.668(5), and c = 6.014(4) A?? and ?? = 107.28??.

HTTR criticality calculations with SCALE6: Studies of various geometric and unit-cell options in modeling

Energy Technology Data Exchange (ETDEWEB)

Wang, J. Y.; Chiang, M. H.; Sheu, R. J.; Liu, Y. W. H. [Inst. of Nuclear Engineering and Science, National Tsing Hua Univ., Hsinchu 30013, Taiwan (China)

2012-07-01

The fuel element of the High Temperature Engineering Test Reactor (HTTR) presents a doubly heterogeneous geometry, where tiny TRISO fuel particles dispersed in a graphite matrix form the fuel region of a cylindrical fuel rod, and a number of fuel rods together with moderator or reflector then constitute the lattice design of the core. In this study, a series of full-core HTTR criticality calculations were performed with the SCALE6 code system using various geometric and unit-cell options in order to systematically investigate their effects on neutronic analysis. Two geometric descriptions (ARRAY or HOLE) in SCALE6 can be used to construct a complicated and repeated model. The result shows that eliminating the use of HOLE in the HTTR geometric model can save the computation time by a factor of 4. Four unit-cell treatments for resonance self-shielding corrections in SCALE6 were tested to create problem-specific multigroup cross sections for the HTTR core model. Based on the same ENDF/B-VII cross-section library, their results were evaluated by comparing with continuous-energy calculations. The comparison indicates that the INFHOMMEDIUM result overestimates the system multiplication factor (k{sub eff}) by 55 mk, whereas the LATTICECELL and MULTIREGION treatments predict the k{sub eff} values with similar biases of approximately 10 mk overestimation. The DOUBLEHET result shows a more satisfactory agreement, about 4.2 mk underestimation in the k{sub eff} value. In addition, using cell-weighted cross sections instead of an explicit modeling of TRISO particles in fuel region can further reduce the computation time by a factor of 5 without sacrificing accuracy. (authors)

Purification, crystallization and preliminary crystallographic analysis of Streptococcus pyogenes laminin-binding protein Lbp

International Nuclear Information System (INIS)

Linke, Christian; Caradoc-Davies, Tom T.; Proft, Thomas; Baker, Edward N.

2008-01-01

The S. pyogenes laminin-binding protein Lbp, which is essential for adhesion to human laminin, has been expressed, purified and crystallized. The laminin-binding protein Lbp (Spy2007) from Streptococcus pyogenes (a group A streptococcus) mediates adhesion to the human basal lamina glycoprotein laminin. Accordingly, Lbp is essential in in vitro models of cell adhesion and invasion. However, the molecular and structural basis of laminin binding by bacteria remains unknown. Therefore, the lbp gene has been cloned for recombinant expression in Escherichia coli. Lbp has been purified and crystallized from 30%(w/v) PEG 1500 by the sitting-drop vapour-diffusion method. The crystals belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 42.62, b = 92.16, c = 70.61 Å, β = 106.27°, and diffracted to 2.5 Å resolution

Purification, crystallization and preliminary crystallographic analysis of Streptococcus pyogenes laminin-binding protein Lbp

Energy Technology Data Exchange (ETDEWEB)

Linke, Christian, E-mail: clin180@ec.auckland.ac.nz [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Caradoc-Davies, Tom T. [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Australian Synchrotron, Clayton, Victoria 3168 (Australia); Proft, Thomas [School of Medical Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand); Baker, Edward N. [School of Biological Sciences, University of Auckland, Private Bag 92019, Auckland (New Zealand)

2008-02-01

The S. pyogenes laminin-binding protein Lbp, which is essential for adhesion to human laminin, has been expressed, purified and crystallized. The laminin-binding protein Lbp (Spy2007) from Streptococcus pyogenes (a group A streptococcus) mediates adhesion to the human basal lamina glycoprotein laminin. Accordingly, Lbp is essential in in vitro models of cell adhesion and invasion. However, the molecular and structural basis of laminin binding by bacteria remains unknown. Therefore, the lbp gene has been cloned for recombinant expression in Escherichia coli. Lbp has been purified and crystallized from 30%(w/v) PEG 1500 by the sitting-drop vapour-diffusion method. The crystals belonged to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 42.62, b = 92.16, c = 70.61 Å, β = 106.27°, and diffracted to 2.5 Å resolution.

Development of a solid oxide fuel cell (SOFC) automotive auxiliary power unit (APU) fueled by gasoline

International Nuclear Information System (INIS)

DeMinco, C.; Mukerjee, S.; Grieve, J.; Faville, M.; Noetzel, J.; Perry, M.; Horvath, A.; Prediger, D.; Pastula, M.; Boersma, R.; Ghosh, D.

2000-01-01

This paper describes the design and the development progress of a 3 to 5 auxiliary power unit (APU) based on a gasoline fueled solid oxide fuel cell (SOFC). This fuel cell was supplied reformate gas (reactant) by a partial oxidation (POx) catalytic reformer utilizing liquid gasoline and designed by Delphi Automotive Systems. This reformate gas consists mainly of hydrogen, carbon monoxide and nitrogen and was fed directly in to the SOFC stack without any additional fuel reformer processing. The SOFC stack was developed by Global Thermoelectric and operates around 700 o C. This automotive APU produces power to support future 42 volt vehicle electrical architectures and loads. The balance of the APU, designed by Delphi Automotive Systems, employs a packaging and insulation design to facilitate installation and operation on-board automobiles. (author)

Structural and abinitio studies on the polymorphism of iminophosphorane (CH3C6H4)3Pdbnd NP[(dbnd O)(OPh)2

Science.gov (United States)

Petric, Mihaela F.; Crisan, Manuela E.; Chumakov, Yurii M.; Varga, Richard A.; Micle, Andreea; Neda, Ion; Ilia, Gheorghe

2015-03-01

Two polymorphic forms of a new iminophosphorane have been investigated by infrared, nuclear magnetic resonance and mass spectroscopy, X-ray crystallography and studied through ab initio quantum chemical calculations. The monoclinic polymorph α contains two independent molecules (αI and αII) in the asymmetric unit, while the orthorhombic polymorph ß has one molecule in the asymmetric unit. The molecules in polymorphs α and β adopt different conformations. Hirshfeld surfaces and fingerprint plots were generated in order to compare the two independent molecules αI and αII in the asymmetric unit and also for a comparison of ß molecule, in the orthorhombic crystal system, with the previously reported monoclinic polymorph. The results show that the packing motifs in polymorphs α and β differ mainly due to the redistribution of Csbnd H⋯O and Csbnd H⋯π hydrogen-bond interactions rather than their percentage Hirshfeld surface area contributions. The dipole-dipole interactions significantly influence the intermolecular interactions in polymorphs α and β. The calculated lattice energies indicate that polymorph α is slightly more stable than polymorph α.

Purification, crystallization and preliminary X-ray diffraction studies of parakeet (Psittacula krameri) haemoglobin.

Science.gov (United States)

Jaimohan, S M; Naresh, M D; Arumugam, V; Mandal, A B

2009-10-01

Birds often show efficient oxygen management in order to meet the special demands of their metabolism. However, the structural studies of avian haemoglobins (Hbs) are inadequate for complete understanding of the mechanism involved. Towards this end, purification, crystallization and preliminary X-ray diffraction studies have been carried out for parakeet Hb. Parakeet Hb was crystallized as the met form in low-salt buffered conditions after extracting haemoglobin from crude blood by microcentrifugation and purifying the sample by column chromatography. Good-quality crystals were grown from 10% PEG 3350 and a crystal diffracted to about 2.8 A resolution. Preliminary diffraction data showed that the Hb crystal belonged to the monoclinic system (space group C2), with unit-cell parameters a = 110.68, b = 64.27, c = 56.40 A, beta = 109.35 degrees . Matthews volume analysis indicated that the crystals contained a half-tetramer in the asymmetric unit.

Crystallization and preliminary X-ray diffraction studies of l-rhamnose isomerase from Pseudomonas stutzeri

International Nuclear Information System (INIS)

Yoshida, Hiromi; Wayoon, Poonperm; Takada, Goro; Izumori, Ken; Kamitori, Shigehiro

2006-01-01

Recombinant l-rhamnose isomerase from P. stutzeri has been crystallized. Diffraction data have been collected to 2.0 Å resolution. l-Rhamnose isomerase from Pseudomonas stutzeri (P. stutzeril-RhI) catalyzes not only the reversible isomerization of l-rhamnose to l-rhamnulose, but also isomerization between various rare aldoses and ketoses. Purified His-tagged P. stutzeril-RhI was crystallized by the hanging-drop vapour-diffusion method. The crystals belong to the monoclinic space group P2 1 , with unit-cell parameters a = 74.3, b = 104.0, c = 107.0 Å, β = 106.8°. Diffraction data have been collected to 2.0 Å resolution. The molecular weight of the purified P. stutzeril-RhI with a His tag at the C-terminus was confirmed to be 47.7 kDa by MALDI–TOF mass-spectrometric analysis and the asymmetric unit is expected to contain four molecules

Inter-relationships between single carbon units' metabolism and resting energy expenditure in weight-losing patients with small cell lung cancer. Effects of methionine supply and chemotherapy

DEFF Research Database (Denmark)

Sengeløv, H; Hansen, O P; Simonsen, L

1994-01-01

The one-carbon unit metabolism was investigated in 8 weight-losing patients with small cell carcinoma of the lung (SCLC). At diagnosis, 6 of the 8 patients had elevated formiminoglutamic acid (FIGLU) excretion after a histidine load, suggesting a lack of one-carbon units. In accordance...

Crystal structure and thermal property of polyethylene glycol octadecyl ether

International Nuclear Information System (INIS)

Meng, Jie-yun; Tang, Xiao-fen; Li, Wei; Shi, Hai-feng; Zhang, Xing-xiang

2013-01-01

Highlights: ► The crystal structure of C18En for n ≥ 20 is a monoclinic system. ► Polyethylene glycol octadecyl ether crystallizes perfectly. ► The number of repeat units has significant effect on the melting, crystallizing temperature and enthalpy. ► The thermal stable temperature increases rapidly with increasing the number of repeat unit. - Abstract: The crystal structure, phase change property and thermal stable temperature (T d ) of polyethylene glycol octadecyl ether [HO(CH 2 CH 2 O) n C 18 H 37 , C18En] with various numbers of repeat units (n = 2, 10, 20 and 100) as phase change materials (PCMs) were investigated using temperature variable Fourier transformed infrared spectroscopy (FTIR), wide-angle X-ray diffraction (XRD), differential scanning calorimetry (DSC), and thermogravimetric analysis (TG). C18En crystallizes perfectly at 0 °C; and the crystal structure for n ≥ 20 is a monoclinic system. The number of repeat units has great effect on the phase change properties of C18En. The thermal stable temperature increases rapidly with increasing the number of repeat units. They approach to that of PEG-2000 as the number of repeat units is more than 10. T d increases rapidly with increasing the number of repeat units. C18En are a series of promising polymeric PCMs

Direct Observation of High-Temperature Superconductivity in One-Unit-Cell FeSe Films

International Nuclear Information System (INIS)

Zhang Wen-Hao; Zhang Jin-Song; Li Fang-Sen; Guo Ming-Hua; Ding Hao; Tang Chen-Jia; Wang Qing-Yan; He Ke; Ji Shuai-Hua; Chen Xi; Sun Yi; Zhao Yan-Fei; Xing Ying; Wang Hui-Chao; Zhang Hui-Min; Peng Jun-Ping; Li Zhi; Wang Meng; Fujita Takeshi; Hirata Akihiko

2014-01-01

We prepared one-unit-cell (1-UC) thick FeSe films on insulating SrTiO 3 substrates with non-superconducting FeTe protection layers by molecular beam epitaxy for ex situ studies. By direct transport and magnetic measurements, we provide definitive evidence for high temperature superconductivity in the 1-UC FeSe films with an onset T C above 40 K and an extremely large critical current density J C ∼1.7×10 6 A/cm 2 at 2 K, which are much higher than T C ∼8 K and J C ∼10 4 A/cm 2 for bulk FeSe, respectively. Our work may pave the way to enhancing and tailoring superconductivity by interface engineering. (express letter)

Prognosis of Allogeneic Haematopoietic Stem Cell Recipients Admitted to the Intensive Care Unit

DEFF Research Database (Denmark)

Lindgaard, Sidsel Christy; Nielsen, Jonas; Lindmark, Anders

2016-01-01

BACKGROUND: Allogeneic haematopoietic stem cell transplantation (HSCT) is a procedure with inherent complications and intensive care may be necessary. We evaluated the short- and long-term outcomes of the HSCT recipients requiring admission to the intensive care unit (ICU). METHODS: We...... ventilation had a statistically significant effect on in-ICU (p = 0.02), 6-month (p = 0.049) and 1-year (p = 0.014) mortality. Renal replacement therapy also had a statistically significant effect on in-hospital (p = 0.038) and 6-month (p = 0.026) mortality. Short ICU admissions, i.e. ... to the ICU was confirmed in our study. Mechanical ventilation, renal replacement therapy and an ICU admission of ≥10 days were each risk factors for mortality in the first year after ICU admission....

Crystallization and preliminary X-ray analysis of coagulation factor IX-binding protein from habu snake venom at pH 6.5 and 4.6

International Nuclear Information System (INIS)

Suzuki, Nobuhiro; Shikamoto, Yasuo; Fujimoto, Zui; Morita, Takashi; Mizuno, Hiroshi

2004-01-01

Crystals of habu coagulation factor IX-binding protein have been obtained at pH 6.5 and 4.6 and characterized by X-ray diffraction. Coagulation factor IX-binding protein isolated from Trimeresurus flavoviridis (IX-bp) is a C-type lectin-like protein. It is an anticoagulant protein consisting of homologous subunits A and B. The subunits both contain a Ca 2+ -binding site with differing affinity (K d values of 14 and 130 µM at pH 7.5). These binding characteristics are pH-dependent; under acidic conditions, the affinity of the low-affinity site was reduced considerably. In order to identify which site has high affinity and also to investigate the Ca 2+ -releasing mechanism, IX-bp was crystallized at pH 6.5 and 4.6. The crystals at pH 6.5 and 4.6 diffracted to 1.72 and 2.29 Å resolution, respectively; the former crystals belong to the monoclinic space group P2 1 , with unit-cell parameters a = 60.7, b = 63.5, c = 66.9 Å, β = 117.0°, while the latter belong to the monoclinic space group C2, with a = 134.1, b = 37.8, c = 55.8 Å, β = 110.4°

High temperature properties of rare-earth tungstates RE{sub 2}W{sub 2}O{sub 9}

Energy Technology Data Exchange (ETDEWEB)

Marrero-López, D., E-mail: damarre@uma.es [Dpto. de Física Aplicada I, Universidad de Málaga, 29071-Málaga (Spain); Canales-Vázquez, J. [Renewable Energy Research Institute, University of Castilla-La Mancha, 02071-Albacete (Spain); Ruiz-Morales, J.C.; Núñez, P. [Dpto. de Química, U.D. Química Inorgánica, Universidad de la Laguna, 38206-Tenerife (Spain)

2015-02-15

Highlights: • RE{sub 2}W{sub 2}O{sub 9} (RE = Nd, Pr, Sm, Eu and Gd) are prepared by freeze-drying precursor. • The samples crystallize in the monoclinic s.g. P2{sub 1}/c. • A first order phase transition was detected between 330 and 590 °C. • These materials exhibit low ionic conductivity of 10{sup -5} S cm{sup -1} at 800 °C. - Abstract: RE{sub 2}W{sub 2}O{sub 9} (RE = Ce, Nd, Pr, Sm, Eu, Gd and Tb) compounds have been prepared by a freeze-drying precursor method in order to explore their high temperature thermal properties by different techniques. Samples with Nd, Pr, Sm, Eu and Gd crystallize in the same monoclinic structure with space group P2{sub 1}/c. The thermal, X-ray diffraction, and electrical analysis reveal the existence of a reversible first order phase transition, which is accompanied by a sudden decrease of the unit cell volume and conductivity. A large thermal hysteresis of about 250 °C is also observed during the heating and cooling processes. These materials exhibit low electrical conductivity of the order of 10{sup -5} S cm{sup -1} at 800 °C.

Selective sodium intercalation into sodium nickel-manganese sulfate for dual Na-Li-ion batteries.

Science.gov (United States)

Marinova, Delyana M; Kukeva, Rosica R; Zhecheva, Ekaterina N; Stoyanova, Radostina K

2018-04-26

Double sodium transition metal sulfates combine in themselves unique intercalation properties with eco-compatible compositions - a specific feature that makes them attractive electrode materials for lithium and sodium ion batteries. Herein, we examine the intercalation properties of novel double sodium nickel-manganese sulfate, Na2Ni1/2Mn1/2(SO4)2, having a large monoclinic unit cell, through electrochemical and ex situ diffraction and spectroscopic methods. The sulfate salt Na2Ni1/2Mn1/2(SO4)2 is prepared by thermal dehydration of the corresponding hydrate salt Na2Ni1/2Mn1/2(SO4)2·4H2O having a blödite structure. The intercalation reactions on Na2Ni1-xMnx(SO4)2 are studied in two model cells: half-ion cell versus Li metal anode and full-ion cell versus Li4Ti5O12 anode by using lithium (LiPF6 dissolved in EC/DMC) and sodium electrolytes (NaPF6 dissolved in EC:DEC). Based on ex situ XRD and TEM analysis, it is found that sodium intercalation into Na2Ni1/2Mn1/2(SO4)2 takes place via phase separation into the Ni-rich monoclinic phase and Mn-rich alluaudite phase. The redox reactions involving participation of manganese and titanium ions are monitored by ex situ EPR spectroscopy. It has been demonstrated that manganese ions from the sulfate salt are participating in the electrochemical reaction, while the nickel ions remain intact. As a result, a reversible capacity of about 65 mA h g-1 is reached. The selective intercalation properties determine sodium nickel-manganese sulfate as a new electrode material for hybrid lithium-sodium ion batteries that is thought to combine the advantages of individual lithium and sodium batteries.

CTS and CZTS for solar cells made by pulsed laser deposition and pulsed electron deposition

DEFF Research Database (Denmark)

Ettlinger, Rebecca Bolt

This thesis concerns the deposition of thin films for solar cells using pulsed laser deposition (PLD) and pulsed electron deposition (PED). The aim was to deposit copper tin sulfide (CTS) and zinc sulfide (ZnS) by pulsed laser deposition to learn about these materials in relation to copper zinc tin...... time. We compared the results of CZTS deposition by PLD at DTU in Denmark to CZTS made by PED at IMEM-CNR, where CIGS solar cells have successfully been fabricated at very low processing temperatures. The main results of this work were as follows: Monoclinic-phase CTS films were made by pulsed laser...... deposition followed by high temperature annealing. The films were used to understand the double band gap that we and other groups observed in the material. The Cu-content of the CTS films varied depending on the laser fluence (the laser energy per pulse and per area). The material transfer from...

Inter-relationships between single carbon units' metabolism and resting energy expenditure in weight-losing patients with small cell lung cancer. Effects of methionine supply and chemotherapy

DEFF Research Database (Denmark)

Sengeløv, H; Hansen, O P; Simonsen, L

1994-01-01

The one-carbon unit metabolism was investigated in 8 weight-losing patients with small cell carcinoma of the lung (SCLC). At diagnosis, 6 of the 8 patients had elevated formiminoglutamic acid (FIGLU) excretion after a histidine load, suggesting a lack of one-carbon units. In accordance, a signifi...

A program for the derivation of crystal unit cell parameters from X-ray powder diffraction measurements

International Nuclear Information System (INIS)

Ferguson, I.F.; Rogerson, A.H.

1984-01-01

The program, FIRESTAR, determines the dimensions of a crystallographic unit cell from a set of X-ray powder diffraction measurements corresponding to a set of Bragg reflections, provided that the crystal system applicable is known and the Bragg reflections have been indexed. The program includes a range of possible extrapolation functions, and the data may be weighted. Provision is made for detecting and rejecting a single 'bad' measurement, and then rejecting measurements which lie outside an error limit set in the input data. (orig.)

Assessment of changes in plasma hemoglobin and potassium levels in red cell units during processing and storage.

Science.gov (United States)

Saini, Nishant; Basu, Sabita; Kaur, Ravneet; Kaur, Jasbinder

2015-06-01

Red cell units undergo changes during storage and processing. The study was planned to assess plasma potassium, plasma hemoglobin, percentage hemolysis during storage and to determine the effects of outdoor blood collection and processing on those parameters. Blood collection in three types of blood storage bags was done - single CPDA bag (40 outdoor and 40 in-house collection), triple CPD + SAGM bag (40 in-house collection) and quadruple CPD + SAGM bag with integral leukoreduction filter (40 in-house collection). All bags were sampled on day 0 (day of collection), day 1 (after processing), day 7, day 14 and day 28 for measurement of percentage hemolysis and potassium levels in the plasma of bag contents. There was significant increase in percentage hemolysis, plasma hemoglobin and plasma potassium level in all the groups during storage (p levels during the storage of red blood cells. Blood collection can be safely undertaken in outdoor blood donation camps even in hot summer months in monitored blood transport boxes. SAGM additive solution decreases the red cell hemolysis and allows extended storage of red cells. Prestorage leukoreduction decreases the red cell hemolysis and improves the quality of blood. Copyright © 2015 Elsevier Ltd. All rights reserved.

Crystallization and preliminary X-ray diffraction analysis of phosphoglycerate kinase from Streptococcus pneumoniae

International Nuclear Information System (INIS)

Bernardo-García, Noelia; Bartual, Sergio G.; Fulde, Marcus; Bergmann, Simone; Hermoso, Juan A.

2011-01-01

Phosphoglycerate kinase, a two-domain enzyme involved in the glycolytic pathway, has been crystallized. Both the N-terminal domain and a ternary complex of the full-length enzyme with substrates were crystallized by the sitting-drop vapour-diffusion method. Inclusion of the substrates was critical in order to obtain crystals of the full-length protein. Phosphoglycerate kinase (PGK) is a widespread two-domain enzyme that plays a critical role in the glycolytic pathway. Several glycolytic enzymes from streptococci have been identified as surface-exposed proteins that are involved in streptococcal virulence by their ability to bind host proteins. This binding allows pneumococcal cells to disseminate through the epithelial and endothelial layers. Crystallization of PGK from Streptococcus pneumoniae yielded orthorhombic crystals (space group I222, unit-cell parameters a = 62.73, b = 75.38, c = 83.63 Å). However, the unit cell of these crystals was not compatible with the presence of full-length PGK. Various analytical methods showed that only the N-terminal domain of PGK was present in the I222 crystals. The ternary complex of PGK with adenylyl imidodiphosphate (AMP-PNP) and 3-phospho-d-glycerate (3PGA) produced monoclinic crystals (space group P2 1 , unit-cell parameters a = 40.35, b = 78.23, c = 59.03 Å, β = 96.34°). Molecular replacement showed that this new crystal form contained full-length PGK, thereby indicating the relevance of including substrates in order to avoid proteolysis during the crystallization process

Observation of reduced phase transition temperature in N-doped thermochromic film of monoclinic VO{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Wan, Meinan; Xiong, Mo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Li, Neng, E-mail: lineng@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Liu, Baoshun; Wang, Shuo [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China); Ching, Wai-Yim [Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110 (United States); Zhao, Xiujian, E-mail: opluse@whut.edu.cn [State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070 (China)

2017-07-15

Highlights: • N-doped VO{sub 2}(M1) thin films have been synthesized by annealing in NH{sub 3} atmosphere. • The phase purity, microstructure and optical property of VO{sub 2} thin film can be regulated by NH{sub 3} concentration. • First-principles calculations have been carried out to study the mechanism of N-doping on energy band structures of VO{sub 2}(M1). • The energy band gaps of VO{sub 2}(M1) are tuned by substitution N-doping or interstitial N-doping. - Abstract: Research on monoclinic (M1) phase of VO{sub 2} has attracted a great of interest for smart coating applications due to its exceptional thermochromic property. Herein, we report the results using a novel approach to synthesize N-doped VO{sub 2}(M1) thin films with high purity by heat treatment in NH{sub 3} atmosphere. The N dopant in the film can be regulated by varying NH{sub 3} concentration during the annealing process. We find that the N atoms are located at the interstitial sites or substitute oxygen atoms, and the V-N bonds in the VO{sub 2} thin films increase with NH{sub 3} concentration. The metal to insulator transition (MIT) temperature (τ{sub c,h}) of the VO{sub 2} thin film is effectively reduced from 80.0 to 62.9 °C, while the solar modulation efficiency (ΔT{sub sol}) and the modulation efficiency at 2000 nm (ΔT{sub 2000nm}) are 7.36% and 55.6% respectively. The band gap of N-doped VO{sub 2} thin films related to MIT (E{sub g1}) is estimated to be as low as 0.18–0.25 eV whereas the band gap associated with the visible transparency (E{sub g2}) is about 1.50–1.58 eV. Based on the highly accurate first-principles calculations, the E{sub g1} of VO{sub 2} (M1) is reduced after substituted or interstitial N-doping, while the E{sub g2} alters with the mode of N-doping, which is excellent agreement with experimental measurement.

The use of PEM united regenerative fuel cells in solar- hydrogen systems for remote area power supply

International Nuclear Information System (INIS)

Arun K Doddathimmaiah; John Andrews

2006-01-01

Remote area power supply (RAPS) is a potential early market for renewable energy - hydrogen systems because of the relatively high costs of conventional energy sources in remote regions. Solar hydrogen RAPS systems commonly employ photovoltaic panels, a Proton Exchange Membrane (PEM) electrolyser, a storage for hydrogen gas, and a PEM fuel cell. Currently such systems are more costly than conventional RAPS systems employing diesel generator back up or battery storage. Unitized regenerative fuel cells (URFCs) have the potential to lower the costs of solar hydrogen RAPS systems since a URFC employs the same hardware for both the electrolyser and fuel cell functions. The need to buy a separate electrolyser and a separate fuel cell, both expensive items, is thus avoided. URFCs are in principle particularly suited for use in RAPS applications since the electrolyser function and fuel cell function are never required simultaneously. The present paper reports experimental findings on the performance of a URFC compared to that of a dedicated PEM electrolyser and a dedicated fuel cell. A design for a single-cell PEM URFC for use in experiments is described. The experimental data give a good quantitative description of the performance characteristics of all the devices. It is found that the performance of the URFC in the electrolyser mode is closely similar to that of the stand-alone electrolyser. In the fuel cell mode the URFC performance is, however, lower than that of the stand-alone fuel cell. The wider implications of these findings for the economics of future solar-hydrogen RAPS systems are discussed, and a design target of URFCs for renewable-energy RAPS applications proposed. (authors)

[Endoplasmic-mitochondrial Ca(2+)-functional unit: dependence of respiration of secretory cells on activity of ryanodine- and IP3 - sensitive Ca(2+)-channels].

Science.gov (United States)

Velykopols'ka, O Iu; Man'ko, B O; Man'ko, V V

2012-01-01

Using Clark oxygen electrode, dependence of mitochondrial functions on Ca(2+)-release channels activity of Chironomus plumosus L. larvae salivary glands suspension was investigated. Cells were ATP-permeabilized in order to enable penetration of exogenous oxidative substrates. Activation of plasmalemmal P2X-receptors (as well as P2Y-receptors) per se does not modify the endogenous respiration of salivary gland suspension. That is, Ca(2+)-influx from extracellular medium does not influence functional activity of mitochondria, although they are located along the basal part of the plasma membrane. Activation of RyRs intensifies endogenous respiration and pyruvate-malate-stimulated respiration, but not succinate-stimulated respiration. Neither activation of IP3Rs (via P2Y-receptors activation), nor their inhibition alters endogenous respiration. Nevertheless, IP3Rs inhibition by 2-APB intensifies succinate-stimulated respiration. All abovementioned facts testify that Ca2+, released from stores via channels, alters functional activity of mitochondria, and undoubtedly confirm the existence of endoplasmic-mitochondrial Ca(2+)-functional unit in Ch. plumosus larvae salivary glands secretory cells. In steady state of endoplasmic-mitochondrial Ca(2+)-functional unit the spontaneous activity of IP3Rs is observed; released through IP3Rs, Ca2+ is accumulated in mitochondria via uniporter and modulates oxidative processes. Activation of RyRs induces the transition of endoplasmic-mitochondrial Ca(2+)-functional unit to the active state, which is required to intensify cell respiration and oxidative phosphorylation. As expected, the transition of endoplasmic-mitochondrial Ca(2+)-functional unit to inactivated state (i. e. inhibition of Ca(2+)-release channels at excessive [Ca2+]i) limits the duration of signal transduction, has protective nature and prevents apoptosis.

Crystallization and preliminary crystallographic analysis of molybdenum-cofactor biosynthesis protein C from Thermus thermophilus

International Nuclear Information System (INIS)

Kanaujia, Shankar Prasad; Ranjani, Chellamuthu Vasuki; Jeyakanthan, Jeyaraman; Baba, Seiki; Chen, Lirong; Liu, Zhi-Jie; Wang, Bi-Cheng; Nishida, Masami; Ebihara, Akio; Shinkai, Akeo; Kuramitsu, Seiki; Shiro, Yoshitsugu; Sekar, Kanagaraj; Yokoyama, Shigeyuki

2006-01-01

The molybdenum-cofactor biosynthesis protein C from T. thermophilus has been crystallized in two different space groups, P2 1 and R32; the crystals diffracted to 1.9 and 1.75 Å resolution, respectively. The Gram-negative aerobic eubacterium Thermus thermophilus is an extremely important thermophilic microorganism that was originally isolated from a thermal vent environment in Japan. The molybdenum cofactor in this organism is considered to be an essential component required by enzymes that catalyze diverse key reactions in the global metabolism of carbon, nitrogen and sulfur. The molybdenum-cofactor biosynthesis protein C derived from T. thermophilus was crystallized in two different space groups. Crystals obtained using the first crystallization condition belong to the monoclinic space group P2 1 , with unit-cell parameters a = 64.81, b = 109.84, c = 115.19 Å, β = 104.9°; the crystal diffracted to a resolution of 1.9 Å. The other crystal form belonged to space group R32, with unit-cell parameters a = b = 106.57, c = 59.25 Å, and diffracted to 1.75 Å resolution. Preliminary calculations reveal that the asymmetric unit contains 12 monomers and one monomer for the crystals belonging to space group P2 1 and R32, respectively

Hydrothermal synthesis of uranyl squarates and squarate-oxalates: hydrolysis trends and in situ oxalate formation.

Science.gov (United States)

Rowland, Clare E; Cahill, Christopher L

2010-07-19

We report the synthesis of two uranyl squarates and two mixed-ligand uranyl squarate-oxalates from aqueous solutions under hydrothermal conditions. These products exhibit a range of uranyl building units from squarates with monomers in (UO(2))(2)(C(4)O(4))(5).6NH(4).4H(2)O (1; a = 16.731(17) A, b = 7.280(8) A, c = 15.872(16) A, beta = 113.294(16) degrees , monoclinic, P2(1)/c) and chains in (UO(2))(2)(OH)(2)(H(2)O)(2)(C(4)O(4)) (2; a = 12.909(5) A, b = 8.400(3) A, c = 10.322(4) A, beta = 100.056(7) degrees , monoclinic, C2/c) to two squarate-oxalate polymorphs with dimers in (UO(2))(2)(OH)(C(4)O(4))(C(2)O(4)).NH(4).H(2)O (3; a = 9.0601(7) A, b = 15.7299(12) A, c = 10.5108(8) A, beta = 106.394(1) degrees , monoclinic, P2(1)/n; and 4; a = 8.4469(6) A, b = 7.7589(5) A, c = 10.5257(7) A, beta = 105.696(1) degrees , monoclinic, P2(1)/m). The dominance at low pH of monomeric species and the increasing occurrence of oligomeric species with increasing pH suggests that uranyl hydrolysis, mUO(2)(2+) + nH(2)O right harpoon over left harpoon [(UO(2))(m)(OH)(n)](2m-n) + nH(+), has a significant role in the identity of the inorganic building unit. Additional factors that influence product assembly include in situ hydrolysis of squaric acid to oxalic acid, dynamic metal to ligand concentration, and additional binding modes resulting from the introduction of oxalate anions. These points and the effects of uranyl hydrolysis with changing pH are discussed in the context of the compounds presented herein.

(5S-4-(2,2-Dimethylpropyl-5-isopropyl-1,3,4-oxadiazinan-2-one

Directory of Open Access Journals (Sweden)

Kate L. Edler

2010-12-01

Full Text Available The title compound, C11H22N2O2, has one chiral center and packs in the monoclinic space group P21. The asymmetric unit has five crystallographically independent molecules, four of which engage in intermolecular N—H...O hydrogen bonding.

Fresenius AS.TEC204 blood cell separator.

Science.gov (United States)

Sugai, Mikiya

2003-02-01

Fresenius AS.TEC204 is a third-generation blood cell separator that incorporates the continuous centrifugal separation method and automatic control of the cell separation process. Continuous centrifugation separates cell components according to their specific gravity, and different cell components are either harvested or eliminated as needed. The interface between the red blood cell and plasma is optically detected, and the Interface Control (IFC) cooperates with different pumps, monitors and detectors to harvest required components automatically. The system is composed of three major sections; the Front Panel Unit; the Pump Unit, and the Centrifuge Unit. This unit can be used for a wide variety of clinical applications including collection of platelets, peripheral blood stem cells, bone marrow stem cells, granulocytes, mononuclear cells, and exchange of plasma or red cells, and for plasma treatment.

A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate monohydrate

Directory of Open Access Journals (Sweden)

Louiza Zenkhri

2011-05-01

Full Text Available The title compound, C2H10N22+·2HC4O4−·H2O, a new polymorph of ethylenediammonium bis(hydrogen squarate monohydrate, was synthesized by slow evaporation of an acid solution. The asymetric unit contains two hydrogen squarate anions, two half-molecules of protonated ethylenediamine arranged around a twofold axis and one water molecule. In the crystal, N—H...O and O—H...O hydrogen bonds between the hydrogen squarate anions, protonated N atoms from the amine group and water molecules lead to a three-dimensional framework. In particular, the cohesion between the squarate groups is ensured by very short intermolecular hydrogen bonds bonds. The title compound crystallized together with the previously reported polymorph [Mathew et al. (2002. J. Mol. Struct. 641, 263–279].

Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

Directory of Open Access Journals (Sweden)

Ataf A. Altaf

2015-01-01

Full Text Available 1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α = γ = 90 and β  ≠ 90 structure with the space group P21/c. The unit cell dimensions are a = 11.5131 (4 Å, b = 9.2355 (3 Å, c = 11.3093 (5 Å, α = 90°, β = 99.569° (2, γ = 90°, V = 1185.78 (8 Å3, and Z = 4. The crystal packing is stabilized by intermolecular (N–H⋯S hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

HRTEM investigation of orthorhombic phase in Mg-PSZ

International Nuclear Information System (INIS)

Liu, Z.W.; Spargo, A.E.C.; Hannink, R.H.J.

1997-01-01

Tetragonal, orthorhombic and monoclinic phases are only slight distortions of the cubic structure. Due to minor differences in unit cell parameters it is difficult to distinguish these phases only by high resolution images. However, using high resolution transmission electron microscopy (HRTEM) observation in combination with image simulation and digital Fourier transformation of HRTEM images, it was found that one tetragonal precipitate can be transformed to several orthorhombic domains with different orientations in MgO-partially-stabilized zirconia (Mg-PSZ). The lattice correspondence between two adjacent orthorhombic domains is such that their b axes are parallel, while their a axes are perpendicular to each other. Also it was found that cubic ZrO 2 could be transformed to orthorhombic ZrO 2 . 8 refs., 1 tab., 4 figs

Temperature-Induced Desorption of Methyl tert-Butyl Ether Confined on ZSM-5: An In Situ Synchrotron XRD Powder Diffraction Study

Directory of Open Access Journals (Sweden)

Elisa Rodeghero

2017-02-01

Full Text Available The temperature-induced desorption of methyl tert-butyl ether (MTBE from aqueous solutions onto hydrophobic ZSM-5 was studied by in situ synchrotron powder diffraction and chromatographic techniques. This kind of information is crucial for designing and optimizing the regeneration treatment of such zeolite. The evolution of the structural features monitored by full profile Rietveld refinements revealed that a monoclinic (P21/n to orthorhombic (Pnma phase transition occurred at about 100 °C. The MTBE desorption process caused a remarkable change in the unit-cell parameters. Complete MTBE desorption was achieved upon heating at about 250 °C. Rietveld analysis demonstrated that the desorption process occurred without any significant zeolite crystallinity loss, but with slight deformations in the channel apertures.

Spiral chain structure of high pressure selenium-II' and sulfur-II from powder x-ray diffraction

International Nuclear Information System (INIS)

Fujihisa, Hiroshi; Yamawaki, Hiroshi; Sakashita, Mami; Yamada, Takahiro; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki; Le Bihan, Tristan

2004-01-01

The structure of high pressure phases, selenium-II ' (Se-II ' ) and sulfur-II (S-II), for α-Se 8 (monoclinic Se-I) and α-S 8 (orthorhombic S-I) was studied by powder x-ray diffraction experiments. Se-II ' and S-II were found to be isostructural and to belong to the tetragonal space group I4 1 /acd, which is made up of 16 atoms in the unit cell. The structure consisted of unique spiral chains with both 4 1 and 4 3 screws. The results confirmed that the structure sequence of the pressure-induced phase transitions for the group VIb elements depended on the initial molecular form. The chemical bonds of the phases are also discussed from the interatomic distances that were obtained

Magnetic properties of Nd3(Fe,Mo)29 compound and its nitride

International Nuclear Information System (INIS)

Pan Hongge

1998-01-01

The iron-rich ternary intermetallic compound Nd 3 (Fe,Mo) 29 with the Nd 3 (Fe,Ti) 29 -type monoclinic structure and its nitride were prepared. After nitrogenation, the nitride retains the structure of the parent compound, but the unit-cell volume of the nitride is 5.9% greater than that of the parent compound. The Curie temperature of Nd 3 (Fe,Mo) 29 nitride is 70.9% higher than that of the parent compound and the saturation magnetization of the nitride is about 6.6% (at 4.2 K) and 23.7% (at 300 K) higher than that of the parent compound. The anisotropy of the nitride is similar to that of parent compound, which exhibits plane anisotropy. (orig.)

Modeling the performance of hydrogen-oxygen unitized regenerative proton exchange membrane fuel cells for energy storage

Science.gov (United States)

Guarnieri, Massimo; Alotto, Piergiorgio; Moro, Federico

2015-11-01

Thanks to the independent sizing of power and energy, hydrogen-based energy storage is one of the very few technologies capable of providing long operational times in addition to the other advantages offered by electrochemical energy storage, for example scalability, site versatility, and mobile service. The typical design consists of an electrolyzer in charge mode and a separate fuel cell in discharge mode. Instead, a unitized regenerative fuel cell (URFC) is a single device performing both energy conversions, achieving a higher compactness and power-to-weight ratio. This paper presents a performance model of a URFC based on a proton exchange membrane (PEM) electrolyte and working on hydrogen and oxygen, which can provide high energy and power densities (>0.7 W cm-2). It provides voltage, power, and efficiency at varying load conditions as functions of the controlling physical quantities: temperature, pressure, concentration, and humidification. The model constitutes a tool for designing the interface and control sub-system as well as for exploring optimized cell/stack designs and operational conditions. To date, only a few of such analyses have been carried out and more research is needed in order to explore the true potential of URFCs.

Effect of cooling rate on tetragonal to monoclinic transformation in hot pressed ZrO2(Y2O3) ceramics

International Nuclear Information System (INIS)

Zhu, W.Z.; Ding, Z.S.; Lei, T.C.; Zhou, Y.

1995-01-01

It is well documented that the tetragonal (T) to monoclinic (M) transition in either pure zirconia or partially stabilized zirconia is the origin of toughening in that resistance to the propagation of cracks can be greatly enhanced by the concurrent appearance of the stress field of the transformation. In the present paper, the effect of cooling rate on the T → M phase transformation in yttria-containing zirconia and its resultant mechanical properties have been studied by means of thermal expansion analysis. Both the T → M and M → T transformations are affected by the cooling and heating rates, respectively. The amount of M-phase decreases with increasing cooling rate. T → M transition occurring within the interior part of specimen can be completely inhibited by the cooling rate of 100 C/min for ZrO 2 (2mol% Y 2 O 3 ) ceramic sintered at 1,600 C. The start point and end point of the T → M transformation decreases and increases, respectively, with increasing cooling rate. Both the start point and end point of the M → T transformation increase with increasing cooling rate. The divergence between the results of X-ray diffraction and the thermal expansion analysis has been rationalized in terms of the both internal and external factors, namely, preferential sites of surface for the formation of the M-phase and limited sensitivity of measurement of the thermal expansion apparatus. Both the water-cooled and air-cooled specimens show much improved mechanical properties regardless of the sintering temperatures or yttria content because of the relatively higher T-phase fraction retained to room temperature

Quasi-Unit-Cell Model for an Al-Ni-Co Ideal Quasicrystal based on Clusters with Broken Tenfold Symmetry

International Nuclear Information System (INIS)

Abe, Eiji; Saitoh, Koh; Takakura, H.; Tsai, A. P.; Steinhardt, P. J.; Jeong, H.-C.

2000-01-01

We present new evidence supporting the quasi-unit-cell description of the Al 72 Ni 20 Co 8 decagonal quasicrystal which shows that the solid is composed of repeating, overlapping decagonal cluster columns with broken tenfold symmetry. We propose an atomic model which gives a significantly improved fit to electron microscopy experiments compared to a previous proposal by us and to alternative proposals with tenfold symmetric clusters. (c) 2000 The American Physical Society

Geologic map of the Tuba City 30' x 60' quadrangle, Coconino County, northern Arizona

Science.gov (United States)

Billingsley, George H.; Stoffer, Philip W.; Priest, Susan S.

2012-01-01

The Tuba City 30’ x 60’ quadrangle encompasses approximately 5,018 km² (1,920 mi²) within Coconino County, northern Arizona. It is characterized by nearly flat lying to gently dipping sequences of Paleozoic and Mesozoic strata that overly tilted Precambrian strata or metasedimentary and igneous rocks that are exposed at the bottom of Grand Canyon. The Paleozoic rock sequences from Cambrian to Permian age are exposed in the walls of Grand Canyon, Marble Canyon, and Little Colorado River Gorge. Mesozoic sedimentary rocks are exposed in the eastern half of the quadrangle where resistant sandstone units form cliffs, escarpments, mesas, and local plateaus. A few Miocene volcanic dikes intrude Mesozoic rocks southwest, northwest, and northeast of Tuba City, and Pleistocene volcanic rocks representing the northernmost extent of the San Francisco Volcanic Field are present at the south-central edge of the quadrangle. Quaternary deposits mantle much of the Mesozoic rocks in the eastern half of the quadrangle and are sparsely scattered in the western half. Principal folds are the north-south-trending, east-dipping Echo Cliffs Monocline and the East Kaibab Monocline. The East Kaibab Monocline elevates the Kaibab, Walhalla, and Coconino Plateaus and parts of Grand Canyon. Grand Canyon erosion has exposed the Butte Fault beneath the east Kaibab Monocline, providing a window into the structural complexity of monoclines in this part of the Colorado Plateau. Rocks of Permian and Triassic age form the surface bedrock of Marble Plateau and House Rock Valley between the East Kaibab and Echo Cliffs Monoclines. The Echo Cliffs Monocline forms a structural boundary between the Marble Plateau to the west and the Kaibito and Moenkopi Plateaus to the east. Jurassic rocks of the Kaibito and Moenkopi Plateaus are largely mantled by extensive eolian sand deposits. A small part of the northeast-dipping Red Lake Monocline is present in the northeast corner of the quadrangle. A broad and

Unit cell modeling in support of interim performance assessment for low level tank waste disposal

International Nuclear Information System (INIS)

Kline, N.W.

1996-01-01

A unit cell model is used to simulate the base analysis case and related sensitivity cases for the interim performance assessment of low level tank waste disposal. Simulation case results are summarized in terms of fractional contaminant release rates to the vadose zone and to the water table at the unconfined aquifer. Results suggest that the crushed glass water conditioning layer at the top of the facility and the chemical retardation pad at the bottom of the facility can be important components of the facility. Results also suggest that the release rates to the water table are dominated by the release rate from the waste form

Structure and oxidation states of giant unit cell compound Dy{sub 117+x}Fe{sub 57-y}Sn{sub 112-z}

Energy Technology Data Exchange (ETDEWEB)

Brown, Alexander T.; Barron, Keaton G.; Salazar, Bryan G.; Kirby, Parker; McCandless, Gregory T. [Department of Chemistry and Biochemistry, University of Texas, Dallas, Richardson, TX (United States); Walker, Amy V.; Chan, Julia Y. [Department of Chemistry and Biochemistry, University of Texas, Dallas, Richardson, TX (United States); Department of Materials Science and Engineering, University of Texas, Dallas, Richardson, TX (United States)

2017-12-13

Motivated by the complex structure and properties of giant unit cell intermetallic compounds, a new isostructural Fe analogue of the Dy{sub 117}Co{sub 57}Sn{sub 112} structure type was synthesized. Single crystals of Dy{sub 122}Fe{sub 55}Sn{sub 101} were grown at 1260 C via a Dy-Fe eutectoid flux. The Fe analogue also adopts the space group Fm anti 3m with lattice parameters a = 29.914(9) Aa, V = 26769(23) Aa{sup 3}, and Z = 4. Dy{sub 122}Fe{sub 55}Sn{sub 101} has a large cell volume, structural complexity, and consists of seven Dy, eight Fe, and ten Sn unique crystallographic sites. There are fifteen fully occupied atomic positions, three unique pairs of alternating atomic positions with positional disorder, and seven partially occupied atomic sites. Within this complex unit cell, only approximately half the unique atomic positions are fully occupied with the remainder of the atoms either positionally or occupationally disordered. X-ray photoelectron spectroscopy indicates that the compound contains Dy{sup 3+}, Fe{sup 0}, Fe{sup 2+}, Sn{sup 0}, and Sn{sup 4+}. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Crystallization and preliminary X-ray analysis of AAMS amidohydrolase, the final enzyme in degradation pathway I of pyridoxine

International Nuclear Information System (INIS)

Kobayashi, Jun; Yoshida, Hiromi; Chu, Huy Nhat; Yoshikane, Yu; Kamitori, Shigehiro; Yagi, Toshiharu

2009-01-01

Recombinant α-(N-acetylaminomethylene)succinic acid amidohydrolase from M. loti MAFF303099 was crystallized and diffraction data were collected at 2.7 Å resolution. α-(N-Acetylaminomethylene)succinic acid (AAMS) amidohydrolase from Mesorhizobium loti MAFF303099, which is involved in a degradation pathway of vitamin B 6 and catalyzes the degradation of AAMS to acetic acid, ammonia, carbon dioxide and succinic semialdehyde, has been overexpressed in Escherichia coli. To elucidate the reaction mechanism based on the tertiary structure, the recombinant enzyme was purified and crystallized by the sitting-drop vapour-diffusion method using PEG 8000 as precipitant. A crystal of the enzyme belonged to the monoclinic space group C2, with unit-cell parameters a = 393.2, b = 58.3, c = 98.9 Å, β = 103.4°, and diffraction data were collected to 2.7 Å resolution. The V M value and calculation of the self-rotation function suggested that three dimers with a threefold symmetry were possibly present in the asymmetric unit

Cloning, expression, purification, crystallization and preliminary X-ray crystallographic study of molybdopterin synthase from Thermus thermophilus HB8

International Nuclear Information System (INIS)

Kanaujia, Shankar Prasad; Ranjani, Chellamuthu Vasuki; Jeyakanthan, Jeyaraman; Ohmori, Miwa; Agari, Kazuko; Kitamura, Yoshiaki; Baba, Seiki; Ebihara, Akio; Shinkai, Akeo; Kuramitsu, Seiki; Shiro, Yoshitsugu; Sekar, Kanagaraj; Yokoyama, Shigeyuki

2007-01-01

The molybdopterin synthase from T. thermophilus HB8 was cloned, expressed, purified and crystallized. The crystals belong to space group P2 1 and diffracted to a resolution of 1.64 Å. Thermus thermophilus is a Gram-negative aerobic thermophilic eubacterium which can grow at temperatures ranging from 323 to 355 K. In addition to their importance in thermostability or adaptation strategies for survival at high temperatures, the thermostable enzymes in thermophilic organisms contribute to a wide range of biotechnological applications. The molybdenum cofactor in all three kingdoms consists of a tricyclic pyranopterin termed molybdopterin that bears the cis-dithiolene group responsible for molybdenum ligation. The crystals of molybdopterin synthase from T. thermophilus HB8 belong to the primitive monoclinic space group P2 1 , with unit-cell parameters a = 33.94, b = 103.32, c = 59.59 Å, β = 101.3°. Preliminary studies and molecular-replacement calculations reveal the presence of three monomers in the asymmetric unit

Hydrothermal synthesis and characterization of the praseodymium borate-nitrate Pr[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub 0.87}]NO{sub 3}.2H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Ortner, Teresa S.; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

2017-10-01

The praseodymium borate-nitrate Pr[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub 0.87}]NO{sub 3}.2H{sub 2}O was obtained in a hydrothermal synthesis. It crystallizes monoclinically in the space group P2{sub 1}/n (no. 14) with four formula units (Z=4) and unit cell parameters of a=641.9(3), b=1551.8(7), c=1068.4(5) pm, with β=90.54(2) yielding V=1.0643(8) nm{sup 3}. The defect variant constitutes the missing member in the series of isostructural, early rare earth borate-nitrates of the composition RE[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub x}]NO{sub 3}.2H{sub 2}O [RE=La (x=0; 1), Ce (x=1), Nd (x=0.85), Sm (x=0)]. In addition to powder and single-crystal X-ray diffraction data, the novel borate-nitrate was characterized through IR and Raman spectroscopy.

Growth Factor Independence-1 (Gfi1) Is Required for Pancreatic Acinar Unit Formation and Centroacinar Cell Differentiation

DEFF Research Database (Denmark)

Qu, Xiaoling; Nyeng, Pia; Xiao, Fan

2015-01-01

of granulocytes, inner ear hair cells, and the development of secretory cell types in the intestine. As GFI1/Gfi1 is expressed in human and rodent pancreas, we characterized the potential function of Gfi1 in mouse pancreatic development. METHODS: Gfi1 knockout mice were analyzed at histological and molecular...... levels, including qRT-PCR, in situ hybridization, immunohistochemistry, and electron microscopy. RESULTS: Loss of Gfi1 impacted formation and structure of the pancreatic acinar/centroacinar unit. Histologic and ultrastructural analysis of Gfi1-null pancreas revealed specific defects at the level...... was correlated with an exocrine organ defect. Postnatally, Gfi1 deficiency resulted in severe pancreatic acinar dysplasia, including loss of granulation, autolytic vacuolation, and a proliferative and apoptotic response. CONCLUSIONS: Gfi1 plays an important role in regulating the development of pancreatic CACs...

Crystallization of carbohydrate oxidase from Microdochium nivale

International Nuclear Information System (INIS)

Dušková, Jarmila; Dohnálek, Jan; Skálová, Tereza; Østergaard, Lars Henrik; Fuglsang, Claus Crone; Kolenko, Petr; Štěpánková, Andrea; Hašek, Jindřich

2009-01-01

Industrially used carbohydrate oxidase was successfully crystallized in several forms, diffraction data suitable for structural analysis were collected. Microdochium nivale carbohydrate oxidase was produced by heterologous recombinant expression in Aspergillus oryzae, purified and crystallized. The enzyme crystallizes with varying crystal morphologies depending on the crystallization conditions. Several different crystal forms were obtained using the hanging-drop vapour-diffusion method, two of which were used for diffraction measurements. Hexagon-shaped crystals (form I) diffracted to 2.66 Å resolution, with unit-cell parameters a = b = 55.7, c = 610.4 Å and apparent space group P6 2 22. Analysis of the data quality showed almost perfect twinning of the crystals. Attempts to solve the structure by molecular replacement did not give satisfactory results. Recently, clusters of rod-shaped crystals (form II) were grown in a solution containing PEG MME 550. These crystals belonged to the monoclinic system C2, with unit-cell parameters a = 132.9, b = 56.6, c = 86.5 Å, β = 95.7°. Data sets were collected to a resolution of 2.4 Å. The structure was solved by the molecular-replacement method. Model refinement is currently in progress

A COMPUTATIONAL FLUID DYNAMICS ANALYSIS OF AIR FLOW THROUGH A TELECOM BACK-UP UNIT POWERED BY AN AIR-COOLED PROTON EXCHANGE MEMBRANE FUEL CELL

DEFF Research Database (Denmark)

Gao, Xin; Berning, Torsten; Kær, Søren Knudsen

2016-01-01

Proton exchange membrane fuel cells (PEMFC’s) are currently being commercialized for various applications ranging from automotive to stationary such as powering telecom back-up units. In PEMFC’s, oxygen from air is internally combined with hydrogen to form water and produce electricity and heat....... This product heat has to be effectively removed from the fuel cell, and while automotive fuel cells are usually liquid-cooled using a secondary coolant loop similar to the internal combustion engines, stationary fuel cell systems as they are used for telecom back-up applications often rely on excessive air fed...... to the fuel cell cathode to remove the heat. Thereby, the fuel cell system is much simpler and cheaper while the fuel cell performance is substantially lower compared to automotive fuel cells. This work presents a computational fluid dynamics analysis on the heat management of an air-cooled fuel cell powered...

Integrable nonlinear Schrödinger system on a lattice with three structural elements in the unit cell

Science.gov (United States)

Vakhnenko, Oleksiy O.

2018-05-01

Developing the idea of increasing the number of structural elements in the unit cell of a quasi-one-dimensional lattice as applied to the semi-discrete integrable systems of nonlinear Schrödinger type, we construct the zero-curvature representation for the general integrable nonlinear system on a lattice with three structural elements in the unit cell. The integrability of the obtained general system permits to find explicitly a number of local conservation laws responsible for the main features of system dynamics and in particular for the so-called natural constraints separating the field variables into the basic and the concomitant ones. Thus, considering the reduction to the semi-discrete integrable system of nonlinear Schrödinger type, we revealed the essentially nontrivial impact of concomitant fields on the Poisson structure and on the whole Hamiltonian formulation of system dynamics caused by the nonzero background values of these fields. On the other hand, the zero-curvature representation of a general nonlinear system serves as an indispensable key to the dressing procedure of system integration based upon the Darboux transformation of the auxiliary linear problem and the implicit Bäcklund transformation of field variables. Due to the symmetries inherent to the six-component semi-discrete integrable nonlinear Schrödinger system with attractive-type nonlinearities, the Darboux-Bäcklund dressing scheme is shown to be simplified considerably, giving rise to the appropriately parameterized multi-component soliton solution consisting of six basic and four concomitant components.

Definite existence of subphases with eight- and ten-layer unit cells as studied by complementary methods, electric-field-induced birefringence and microbeam resonant x-ray scattering.

Science.gov (United States)

Feng, Zhengyu; Chandani Perera, A D L; Fukuda, Atsuo; Vij, Jagdish K; Ishikawa, Ken; Iida, Atsuo; Takanishi, Yoichi

2017-07-01

A mixture of two selenium-containing compounds, 80 wt. % AS657 and 20 wt. % AS620, are studied with two complementary methods, electric-field-induced birefringence (EFIB) and microbeam resonant x-ray scattering (μRXS). The mixture shows the typical phase sequence of Sm-C_{A}^{*}-1/3-1/2-Sm-C^{*}-Sm-C_{α}^{*}-Sm-A, where 1/3 and 1/2 are two prototypal ferrielectric and antiferroelectric subphases with three- and four-layer unit cells, respectively. Here we designate the subphase as its q_{T} number defined by the ratio of [F]/([F]+[A]), where [F] and [A] are the numbers of synclinic ferroelectric and anticlinic antiferroelectric orderings in the unit cell, respectively. The electric field vs temperature phase diagram with EFIB contours indicates the emergence of three additional subphases, an antiferroelectric one between Sm-C_{A}^{*} and 1/3 and antiferroelectric and apparently ferrielectric ones between 1/3 and 1/2. The simplest probable q_{T}'s for these additional subphases are 1/4, 2/5, and 3/7, respectively, in the order of increasing temperature. The μRXS profiles indicate that antiferroelectric 1/4 and 2/5 approximately have the eight-layer (FAAAFAAA) and ten-layer (FAFAAFAFAA) Ising unit cells, respectively. The remaining subphase may be ferrielectric 3/7 with a seven-layer unit cell, although the evidence is partial. These experimental results are compared with the phenomenological Landau model [P. V. Dolganov and E. I. Kats, Liq. Cryst. Rev. 1, 127 (2014)2168-039610.1080/21680396.2013.869667] and the quasimolecular model [A. V. Emelyanenko and M. A. Osipov, Phys. Rev. E 68, 051703 (2003)1063-651X10.1103/PhysRevE.68.051703].

Effects of the Scientific Argumentation Based Learning Process on Teaching the Unit of Cell Division and Inheritance to Eighth Grade Students

Science.gov (United States)

Balci, Ceyda; Yenice, Nilgun

2016-01-01

The aim of this study is to analyse the effects of scientific argumentation based learning process on the eighth grade students' achievement in the unit of "cell division and inheritance". It also deals with the effects of this process on their comprehension about the nature of scientific knowledge, their willingness to take part in…

A single point mutation changes the crystallization behavior of Mycoplasma arthritidis-derived mitogen

Energy Technology Data Exchange (ETDEWEB)

Guo, Yi; Li, Zhong; Van Vranken, Sandra J. [Wadsworth Center, New York State Department of Health, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States); Li, Hongmin, E-mail: lih@wadsworth.org [Wadsworth Center, New York State Department of Health, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States); Department of Biomedical Sciences, School of Public Health, University at Albany, State University of New York, Empire State Plaza, PO Box 509, Albany, New York 12201-0509 (United States)

2006-03-01

The mutagenesis, crystallization and preliminary crystallographic analysis of M. arthritidis-derived mitogen is described. Mycoplasma arthritidis-derived mitogen (MAM) functions as a conventional superantigen (SAg). Although recombinant MAM has been crystallized by the hanging-drop vapour-diffusion method, the crystals diffracted poorly to only 5.0 Å resolution, with large unit-cell parameters a = 163.8, b = 93.0, c = 210.9 Å, β = 93.7° in the monoclinic space group P2{sub 1}. Unit-cell content analysis revealed that as many as 24 molecules could be present in the asymmetric unit. Systematic alanine mutagenesis was applied in order to search for mutants that give crystals of better quality. Two mutants, L50A and K201A, were crystallized under the same conditions as wild-type MAM (MAM{sub wt}). Crystals of the L50A mutant are isomorphous with those of MAM{sub wt}, while a new crystal form was obtained for the K201 mutant, belonging to the cubic space group P4{sub 1}32 with unit-cell parameters a = b = c = 181.9 Å. Diffraction data were collected to 3.6 and 2.8 Å resolution from crystals of the MAM L50A and K201A mutants, respectively. Molecular-replacement calculations suggest the presence of two molecules in the asymmetric unit for the MAM K201A mutant crystal, resulting in a V{sub M} of 5.0 Å Da{sup −1} and a solvent content of 75%. An interpretable electron-density map for the MAM K201A mutant crystal was produced using the molecular-replacement method.

Flexible and elastic metamaterial absorber for low frequency, based on small-size unit cell

Energy Technology Data Exchange (ETDEWEB)

Yoo, Y. J.; Zheng, H. Y.; Kim, Y. J.; Lee, Y. P., E-mail: yplee@hanyang.ac.kr [Department of Physics and RINS, Hanyang University, Seoul 133-791 (Korea, Republic of); Rhee, J. Y. [Department of Physics, Sungkyunkwan University, Suwon (Korea, Republic of); Kang, J.-H. [Department of Nano and Electronic Physics, Kookmin University, Seoul (Korea, Republic of); Kim, K. W. [Department of Information Display, Sunmoon University, Asan (Korea, Republic of); Cheong, H. [Department of Physics, Sogang University, Seoul (Korea, Republic of); Kim, Y. H. [Infovion Inc., Seoul (Korea, Republic of)

2014-07-28

Using a planar and flexible metamaterial (MM), we obtained the low-frequency perfect absorption even with very small unit-cell size in snake-shape structure. These shrunken, deep-sub-wavelength and thin MM absorbers were numerically and experimentally investigated by increasing the inductance. The periodicity/thickness (the figure of merit for perfect absorption) is achieved to be 10 and 2 for single-snake-bar and 5-snake-bar structures, respectively. The ratio between periodicity and resonance wavelength (in mm) is close to 1/12 and 1/30 at 2 GHz and 400 MHz, respectively. The absorbers are specially designed for absorption peaks around 2 GHz and 400 MHz, which can be used for depressing the electromagnetic noise from everyday electronic devices and mobile phones.

Synthesis, structural characterization, and thermal stability studies of heteroleptic cadmium(II) dithiocarbamate with different pyridyl groups

Science.gov (United States)

Onwudiwe, Damian C.; Hosten, Eric C.

2018-01-01

The synthesis, characterization and crystal structures of three chloroform solvated adducts of cadmium with mixed ligands of N-alkyl-N-phenyldithiocarbamate and pyridine, 2,2-bipyridine and 1, 10 phenanthroline represented as [CdL1L2 (py)2]·CHCl3(1), [CdL1L2bpy]•CHCl3(2), and [CdL1L2phen]•CHCl3(3) (LI = N-methyl-N-phenyldithiocarbamate, L2 = N-ethyl-N-phenyldithiocarbamate, py = pyridine, bpy = 2,2-bipyridine and phen = 1,10-phenanthroline) respectively are reported. Complex 1, which crystallized in the monoclinic space group P-1, is a centrosymmetric dimeric structure where each Cd center is bonded to two monodentate pyridine, a bidentate terminal dithiocarbamate, and another bidentate bridging dithiocarbamate to form a four-membered ring. Complex 2 crystallized in the monoclinic space group P21/c, with four discrete monomeric molecules in the asymmetric unit. The structure presents a cadmium atom coordinated by two sulphur atoms of a dithiocarbamate ligand and two nitrogen atoms of the 2,2‧-bipyridine to form a CdS4N2 fragment, thus giving the structure around the Cd atom a distorted trigonal prism geometry. Complex 3 contains two discrete monomeric molecules of (phenanthroline) (N, N-methyl phenyl-N, N-ethyl phenyl dithiocarbamato)cadmium (II) per unit cell, and the complex crystallized in the triclinic space group P-1. The structure showed that the Cd atom is bonded to two bidentate dithiocarbamate ligands and to one bidentate phenanthroline ligand in a distorted trigonal prism geometry. All the compounds resulted in CdS as residue upon thermal decomposition process conducted under inert atmosphere.

Small-angle scattering studies of the fully hydrated phospholipid DPPC

Energy Technology Data Exchange (ETDEWEB)

Mason, P.C.; Gaulin, B.D. [Department of Physics and Astronomy, McMaster University, Hamilton, Ontario, L8S 4M1 (CANADA); Epand, R.M. [Department of Biochemistry, McMaster University, Hamilton, Ontario, L8N 3Z5 (CANADA); Wignall, G.D.; Lin, J.S. [Center for Small-Angle Scattering Research, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)

1999-01-01

Small-angle neutron and x-ray scattering studies have been carried out on fully hydrated dipalmitoylphosphatidylcholine (DPPC) multilamellar vesicles. This system is known to exhibit two distinct ripple (P{sub {beta}{sup {prime}}}) phases, which depend on sample history, at temperatures intermediate to its high-temperature liquid crystalline (L{sub {alpha}}), phase, and its low-temperature gel (L{sub {beta}{sup {prime}}}), phase. On cooling from the L{sub {alpha}} phase, the P{sub {beta}{sup {prime}}} phase displays a complex multipeak diffraction pattern that differs significantly from the diffraction pattern seen in the P{sub {beta}{sup {prime}}} phase obtained on warming from the L{sub {beta}{sup {prime}}} phase. Examining the P{sub {beta}{sup {prime}}} phase on cooling using small-angle neutron scattering and x-ray diffraction techniques leads to the conclusion that this phase is characterized by a long wavelength ripple ({lambda}{sub r}{approximately}330thinsp{Angstrom}) and a highly monoclinic unit cell ({gamma}{approximately}125{degree}). As the P{sub {beta}{sup {prime}}} phase is traversed in temperature, the ripple wavelength changes significantly while the monoclinicity remains unchanged. Ripples from the P{sub {beta}{sup {prime}}} phase are seen to persist into the L{sub {beta}{sup {prime}}} phase on cooling, leading to increased small-angle scattering characteristic of a disordered stacking of the lamellae. {copyright} {ital 1999} {ital The American Physical Society}

Charge disproportionation of mixed-valent Cr triggered by Bi lone-pair effect in the A -site-ordered perovskite BiC u3C r4O12

Science.gov (United States)

Etter, Martin; Isobe, Masahiko; Sakurai, Hiroya; Yaresko, Alexander; Dinnebier, Robert E.; Takagi, Hidenori

2018-05-01

A new A -site-ordered perovskite BiC u3C r4O12 is synthesized under a high pressure of 7.7 GPa. A phase transition from a paramagnetic metal to a ferrimagnetic metal is observed at Tc=190 K accompanied with a structural change from cubic to monoclinic. Structural analysis of the low-temperature monoclinic phase reveals that this transition represents a charge disproportionation of C r3.75 + into C r4 + and C r3.5 + . We argue that the asymmetric displacement of Bi caused by a lone-pair effect triggers the formation of a dimeric Cr4+2O5 unit and leads to an ordering of C r4 + and C r3.5 + below the transition.

Molecular cloning, overexpression, purification and crystallographic analysis of a GH43 β-xylosidase from Bacillus licheniformis.

Science.gov (United States)

Diogo, José Alberto; Zanphorlin, Leticia Maria; Sato, Hélia Harumi; Murakami, Mario Tyago; Ruller, Roberto

2015-08-01

β-Xylosidases (EC 3.2.1.37) catalyze the hydrolysis of short xylooligosaccharides into xylose, which is an essential step in the complete depolymerization of xylan, the major hemicellulosic polysaccharide of plant cell walls, and has great biotechnological relevance for the production of lignocellulose-based biofuels and the paper industry. In this study, a GH43 β-xylosidase identified from the bacterium Bacillus licheniformis (BlXylA) was cloned into the the pET-28a bacterial expression vector, recombinantly overexpressed in Escherichia coli BL21(DE3) cells and purified to homogeneity by metal-affinity and size-exclusion chromatography. The protein was crystallized in the presence of the organic solvent 2-methyl-2,4-pentanediol and a single crystal diffracted to 2.49 Å resolution. The X-ray diffraction data were indexed in the monoclinic space group C2, with unit-cell parameters a = 152.82, b = 41.9, c = 71.79 Å, β = 91.7°. Structural characterization of this enzyme will contribute to a better understanding of the structural requirements for xylooligosaccharide specificity within the GH43 family.

Low cost balancing unit design

Science.gov (United States)

Golembiovsky, Matej; Dedek, Jan; Slanina, Zdenek

2017-06-01

This article deals with the design of a low-cost balancing system which consist of battery balancing units, accumulator pack units and coordinator unit with interface for higher level of battery management system. This solution allows decentralized mode of operation and the aim of this work is implementation of controlling and diagnostic mechanism into an electric scooter project realized at Technical university of Ostrava. In todays world which now fully enjoys the prime of electromobility, off-grid battery systems and other, it is important to seek the optimal balance between functionality and the economy side of BMS that being electronics which deals with secondary cells of batery packs. There were numerous sophisticated, but not too practical BMS models in the past, such as centralized system or standalone balance modules of individual cells. This article aims at development of standalone balance modules which are able to communicate with the coordinator, adjust their parameters and ensure their cells safety in case of a communication failure. With the current worldwide cutting cost trend in mind, the emphasis was put on the lowest price possible for individual component. The article is divided into two major categories, the first one being desing of power electronics with emphasis on quality, safety (cooling) and also cost. The second part describes development of a communication interface with reliability and cost in mind. The article contains numerous graphs from practical measurements. The outcome of the work and its possible future is defined in the conclusion.

Asymmetric lateral distribution of melanoma and Merkel cell carcinoma in the United States

Science.gov (United States)

Paulson, Kelly G; Iyer, Jayasri G; Nghiem, Paul

2010-01-01

Background A recent report suggested a trend towards more UV-linked skin cancers arising on the left rather than the right side of the body in the United States. Objective To test whether the reported incidences of two UV-linked skin cancers, malignant melanoma (MM) and Merkel cell carcinoma (MCC), are greater on the left than the right in the US. Methods MMs (n = 82,587) and MCCs (n = 2,384) occurring on the left or right side of the face, arm or leg that were reported in the SE*ER registry between 1986–2006 were included for analysis. Results MM and MCC were significantly more likely to present on the left than the right (p automobile UV exposure (approximately 20-fold stronger on the left than right arm) is a likely contributing factor. It may be prudent to remind skin cancer-prone individuals to take appropriate sun precautions when driving in an automobile. PMID:21514002

Synthesis and crystal structure of the rare earth borogermanate EuGeBO{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Chi, Yang; Zhuang, Yan; Guo, Sheng-Ping [Yangzhou Univ., Jiangsu (China). College of Chemistry and Chemical Engineering

2017-03-01

The synthesis and crystal structure of the rare earth borogermanate EuGeBO{sub 5} are reported. It is synthesized by high-temperature solid-state reaction and crystallizes in the monoclinic space group P2{sub 1}/c (no. 14) with the unit cell parameters a=4.8860(5), b=7.5229(8), c=9.9587(10) Aa, and β=91.709(3) . Its crystal structure features a polyanion-type layer (GeBO{sub 5}){sup 3-} constructed by BO{sub 4} and GeO{sub 4} tetrahedra connected alternatingly. Eu{sup 3+} ions are located in cavities and are coordinated by eight O atoms. Various structures of the related compounds REMM'O{sub 5} (RE=rare earth metal; M=Si, Ge, and Sn; M'=B, Al, and Ga) are also discussed.

Purification, crystallization and preliminary X-ray crystallographic analysis of human ppGpp hydrolase, Mesh1

Directory of Open Access Journals (Sweden)

Dawei Sun

2010-09-01

Full Text Available Bacterial SpoT is a Mn2+-dependent pyrophosphohydrolase to hydrolyze guanosine 3’-diphosphate-5’-diphosphate to guanosine diphosphate and pyrophosphate. In this study, SpoT ortholog from Homo sapiens (hMesh1, was over-expressed in Escherichia coli, purified and crystallized using hanging-drop vapour-diffusion method with polyethylene glycol and sodium citrate. The native crystal of hMesh1 was diffracted to 2.1 Å using a synchrotron-radiation source and belonged to the monoclinic space group P21 with cell dimensions of a = 53.27 Å, b = 62.61 Å, c = 52.45 Å and β= 94.96˚. The crystal contains two molecules in the asymmetric unit, with a solvent content of 44% and a Matthews coefficient VM value of 2.18 Å3/Da.

Purification, crystallization and preliminary crystallographic analysis of Est25: a ketoprofen-specific hormone-sensitive lipase

International Nuclear Information System (INIS)

Kim, SeungBum; Joo, Sangbum; Yoon, Hyun C.; Ryu, Yeonwoo; Kim, Kyeong Kyu; Kim, T. Doohun

2007-01-01

Est25, a ketoprofen-specific hormone-sensitive lipase from a metagenomic library, was crystallized and diffraction data were collected to 1.49 Å resolution. Ketoprofen, a nonsteroidal anti-inflammatory drug, inhibits the synthesis of prostaglandin. A novel hydrolase (Est25) with high ketoprofen specificity has previously been identified using a metagenomic library from environmental samples. Recombinant Est25 protein with a histidine tag at the N-terminus was expressed in Escherichia coli and purified in a homogenous form. Est25 was crystallized from 2.4 M sodium malonate pH 7.0 and X-ray diffraction data were collected to 1.49 Å using synchrotron radiation. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 197.8, b = 95.2, c = 99.4 Å, β = 97.1°

The methyl rotational potentials of Ga(CH sub 3) sub 3 derived by neutron spectroscopy

CERN Document Server

Prager, M; Parker, S F; Desmedt, A; Lechner, R E

2002-01-01

High resolution neutron spectra of Ga(CH sub 3) sub 3 show tunnelling transitions between 4.5 and 19 mu eV. The spectrum can be explained within the single-particle model on the basis of the monoclinic C2/c (Z = 16) low temperature crystal structure of Ga(CH sub 3) sub 3 with six inequivalent methyl groups in the unit cell. The overlapping tunnelling lines prevent the extraction of temperature dependent linewidths which would allow us to assign the librational energies measured in the phonon density of states. Classical rotational motion is studied by quasielastic neutron scattering. Three activation energies could be extracted. Methyl librations, tunnelling energies and barrier heights are combined with consistent intensities into rotational potentials. Only the concerted application of all spectroscopic techniques yields a conclusive description.

Cloning, purification, crystallization and preliminary crystallographic analysis of SecA from Enterococcus faecalis

International Nuclear Information System (INIS)

Meining, Winfried; Scheuring, Johannes; Fischer, Markus; Weinkauf, Sevil

2006-01-01

SecA ATPase from E. faecalis has been cloned, overexpressed, purified and crystallized. Crystals belong to space group C2 and diffract to 2.4 Å resolution. The gene coding for SecA from Enterococcus faecalis was cloned and overexpressed in Escherichia coli. In this protein, the lysine at position 6 was replaced by an asparagine in order to reduce sensitivity towards proteases. The modified protein was purified and crystallized. Crystals diffracting to 2.4 Å resolution were obtained using the vapour-diffusion technique. The crystals belong to the monoclinic space group C2, with unit-cell parameters a = 203.4, b = 49.8, c = 100.8 Å, α = γ = 90.0, β = 119.1°. A selenomethionine derivative was prepared and is currently being tested in crystallization trials

Synthesis, crystal and supramolecular structure of rac-N-acetyl-2- thiohydantoin-asparagine

Directory of Open Access Journals (Sweden)

Gerzon E. Delgado

2014-05-01

Full Text Available The title compound, C7H9N3O3S, also known as rac-N-acetyl-5-propionamide-2-thioxo-imidazolidin-4-one, crystallize in the monoclinic system with space group P21/n (Nº14, Z=4, and unit cell parameters a= 9.338 (7 Å, b= 7.545 (5 Å, c= 13.212 (10 Å, E= 97.10 (2°, V= 932.8 (12 Å3. The acetyl group and the mean plane of the ureido group form an angle of 81.0 (2°. In the supramolecular structure, the molecules are joined by N--H···O hydrogen bonds into cyclic structures with graph-set R2 2(14 and R2 2(16, forming a three-dimensional network.

Synthesis and Structural Characterization of 1-[2-(5-Nitro-1H-indol-2-ylphenyl]methylpyridinium Chloride

Directory of Open Access Journals (Sweden)

John B. Bremner

2011-09-01

Full Text Available In the course of studies on hybrid antibacterials incorporating 2-aryl-5-nitro-1H-indole moieties as potential bacterial NorA efflux pump inhibitors, the compound 1-[2-(5-nitro-1H-indol-2-ylphenyl]methylpyridinium chloride (2 was synthesized and structurally characterized. This pyridinium chloride salt crystallized in the monoclinic space group P21/c with the following unit cell dimensions: a 10.274(3 Å, b 13.101(4 Å, c 13.439(4 Å, b 107.702(7°, V 1723.2(9 Å3, Z (f.u. = 4; R1 = 0.048, and wR2 = 0.13. Of interest in the single crystal X-ray structure is the (intramolecular disposition of the pyridinium plane over the indole heterocyclic residue [interplanar dihedral angle 17.91(4°].

Mitigation of Unwanted Forward Narrow-band Radiation from PCBs with a Metamaterial Unit Cell

DEFF Research Database (Denmark)

Ruaro, Andrea; Thaysen, Jesper; Jakobsen, Kaj Bjarne

2013-01-01

Mitigation of EMI from a PCB is obtained through the use of a metamaterial unit cell. The focus is on the reduction of narrow-band radiation in the forward hemisphere when the resonant element is etched on a layer located between the source of radiation and the ground plane. As opposed to previous...... publications in the literature, the aim of this work is the application of a filter to scattered radiation, generalizing the former characterizations based solely upon transmission lines’ insertion loss. The radiating area accounts for traces and components placed on the top layer of a PCB and is simulated via...... a patch antenna. The study exhibits how the radiation pattern and the electric field on the patch antenna change within and outside the resonance bandwidth of the parasitic element. An EMC assessment provides experimental verification of the operating principle....

Selective Laser Melting: a regular unit cell approach for the manufacture of porous, titanium, bone in-growth constructs, suitable for orthopedic applications.

Science.gov (United States)

Mullen, Lewis; Stamp, Robin C; Brooks, Wesley K; Jones, Eric; Sutcliffe, Christopher J

2009-05-01

In this study, a novel porous titanium structure for the purpose of bone in-growth has been designed, manufactured and evaluated. The structure was produced by Selective Laser Melting (SLM); a rapid manufacturing process capable of producing highly intricate, functionally graded parts. The technique described utilizes an approach based on a defined regular unit cell to design and produce structures with a large range of both physical and mechanical properties. These properties can be tailored to suit specific requirements; in particular, functionally graded structures with bone in-growth surfaces exhibiting properties comparable to those of human bone have been manufactured. The structures were manufactured and characterized by unit cell size, strand diameter, porosity, and compression strength. They exhibited a porosity (10-95%) dependant compression strength (0.5-350 Mpa) comparable to the typical naturally occurring range. It is also demonstrated that optimized structures have been produced that possesses ideal qualities for bone in-growth applications and that these structures can be applied in the production of orthopedic devices. (c) 2008 Wiley Periodicals, Inc.

Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora

International Nuclear Information System (INIS)

Wikman, Linnea E. K.; Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N.; Papageorgiou, Anastassios C.

2005-01-01

Er. carotovoral-asparaginase, a potential antileukaemic agent, has been crystallized. Crystals diffract to 2.6 Å using a rotating-anode source and belong to space group P2 1 , with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovoral-asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml −1 purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P2 1 space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment

Crystallization and initial X-ray diffraction studies of the flavoenzyme NAD(P)H:(acceptor) oxidoreductase (FerB) from the soil bacterium Paracoccus denitrificans

International Nuclear Information System (INIS)

Klumpler, Tomáš; Sedláček, Vojtěch; Marek, Jaromír; Wimmerová, Michaela; Kučera, Igor

2010-01-01

The flavin-dependent enzyme FerB from P. denitrificans has been purified and both native and SeMet-substituted FerB have been crystallized. The two variants crystallized in two different crystallographic forms belonging to the monoclinic space group P2 1 and the orthorhombic space group P2 1 2 1 2, respectively. X-ray diffraction data were collected to 1.75 Å resolution for both forms. The flavin-dependent enzyme FerB from Paracoccus denitrificans reduces a broad range of compounds, including ferric complexes, chromate and most notably quinones, at the expense of the reduced nicotinamide adenine dinucleotide cofactors NADH or NADPH. Recombinant unmodified and SeMet-substituted FerB were crystallized under similar conditions by the hanging-drop vapour-diffusion method with microseeding using PEG 4000 as the precipitant. FerB crystallized in several different crystal forms, some of which diffracted to approximately 1.8 Å resolution. The crystals of native FerB belonged to space group P2 1 , with unit-cell parameters a = 61.6, b = 110.1, c = 65.2 Å, β = 118.2° and four protein molecules in the asymmetric unit, whilst the SeMet-substituted form crystallized in space group P2 1 2 1 2, with unit-cell parameters a = 61.2, b = 89.2, c = 71.5 Å and two protein molecules in the asymmetric unit. Structure determination by the three-wavelength MAD/MRSAD method is now in progress

Mechanisms of immune red cell destruction, and red cell compatibility testing

International Nuclear Information System (INIS)

Garratty, G.

1983-01-01

The immune destruction of red cells can occur as a complement-mediated intravascular process, or extravascularly, where the red cells are destroyed by macrophages following interaction with cell-bound IgG1, IgG3, and/or C3b. Many of the factors that affect this in vivo destruction are not taken into account during in vitro pretransfusion compatibility testing. At present, even by use of more elaborate tests, it is difficult to accurately predict the fate of a transfused unit of blood. By using some simple information, such as antibody specificity and thermal range, it is sometimes possible to predict the outcome of transfusing a unit of blood that is incompatible in vitro. At other times it may be necessary to utilize 51 Cr-labeled red cells to determine the risk of transfusing such units. Because of the paucity of reported clinical correlations, macrophage/monocyte monolayer assays are of little practical value at present

Recycled Cell Phones - A Treasure Trove of Valuable Metals

Science.gov (United States)

Sullivan, Daniel E.

2006-01-01

This U.S. Geological Survey (USGS) Fact Sheet examines the potential value of recycling the metals found in obsolete cell phones. Cell phones seem ubiquitous in the United States and commonplace throughout most of the world. There were approximately 1 billion cell phones in use worldwide in 2002. In the United States, the number of cell phone subscribers increased from 340,000 in 1985 to 180 million in 2004. Worldwide, cell phone sales have increased from slightly more than 100 million units per year in 1997 to an estimated 779 million units per year in 2005. Cell phone sales are projected to exceed 1 billion units per year in 2009, with an estimated 2.6 billion cell phones in use by the end of that year. The U.S. Environmental Protection Agency estimated that, by 2005, as many as 130 million cell phones would be retired annually in the United States. The nonprofit organization INFORM, Inc., anticipated that, by 2005, a total of 500 million obsolete cell phones would have accumulated in consumers' desk drawers, store rooms, or other storage, awaiting disposal. Typically, cell phones are used for only 1 1/2 years before being replaced. Less than 1 percent of the millions of cell phones retired and discarded annually are recycled. When large numbers of cell phones become obsolete, large quantities of valuable metals end up either in storage or in landfills. The amount of metals potentially recoverable would make a significant addition to total metals recovered from recycling in the United States and would supplement virgin metals derived from mining.

Crystallization and preliminary X-ray analysis of d-2-hydroxyacid dehydrogenase from Haloferax mediterranei

International Nuclear Information System (INIS)

Domenech, J.; Baker, P. J.; Sedelnikova, S. E.; Rodgers, H. F.; Rice, D. W.; Ferrer, J.

2009-01-01

The d-2-hydroxyacid dehydrogenase from Haloferax mediterranei has been crystallized in two different forms. Diffraction data have been collected to 1.9 Å resolution for the non-productive ternary complex of the enzyme and to 2.7 Å for the selenomethionyl derivative. d-2-Hydroxyacid dehydrogenase (D2-HDH) from Haloferax mediterranei has been overexpressed in Escherichia coli, solubilized in 8 M urea and refolded by rapid dilution. The protein was purified and crystallized by the hanging-drop vapour-diffusion method using ammonium sulfate or PEG 3350 as precipitant. Two crystal forms representing the free enzyme and the nonproductive ternary complex with α-ketohexanoic acid and NAD + grew under these conditions. Crystals of form I diffracted to beyond 3.0 Å resolution and belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 66.0, b = 119.6, c = 86.2 Å, β = 96.3°. Crystals of form II diffracted to beyond 2.0 Å resolution and belonged to the triclinic space group P1, with unit-cell parameters a = 66.5, b = 75.2, c = 77.6 Å, α = 109.1, β = 107.5, γ = 95.9°. The calculated values for V M and analysis of the self-rotation and self-Patterson functions suggest that the asymmetric unit in both crystal forms contains two dimers related by pseudo-translational symmetry

Crystallization and preliminary X-ray diffraction analysis of the peptidylprolyl isomerase Par27 of Bordetella pertussis

International Nuclear Information System (INIS)

Wohlkönig, Alexandre; Hodak, Hélène; Clantin, Bernard; Sénéchal, Magalie; Bompard, Coralie; Jacob-Dubuisson, Françoise; Villeret, Vincent

2008-01-01

Par27 from B. pertussis, the prototype of a new group of parvulins has been crystallized in two different crystal forms. Proteins with both peptidylprolyl isomerase (PPIase) and chaperone activities play a crucial role in protein folding in the periplasm of Gram-negative bacteria. Few such proteins have been structurally characterized and to date only the crystal structure of SurA from Escherichia coli has been reported. Par27, the prototype of a new group of parvulins, has recently been identified. Par27 exhibits both chaperone and PPIase activities in vitro and is the first identified parvulin protein that forms dimers in solution. Par27 has been expressed in E. coli. The protein was purified using affinity and gel-filtration chromatographic techniques and crystallized in two different crystal forms. Form A, which belongs to space group P2 (unit-cell parameters a = 42.2, b = 142.8, c = 56.0 Å, β = 95.1°), diffracts to 2.8 Å resolution, while form B, which belongs to space group C222 (unit-cell parameters a = 54.6, b = 214.1, c = 57.8 Å), diffracts to 2.2 Å resolution. Preliminary diffraction data analysis agreed with the presence of one monomer in the asymmetric unit of the orthorhombic crystal form and two in the monoclinic form

Assembly of hydrogel units for 3D microenvironment in a poly(dimethylsiloxane) channel

Science.gov (United States)

Cho, Chang Hyun; Kwon, Seyong; Park, Je-Kyun

2017-12-01

Construction of three-dimensional (3D) microenvironment become an important issue in recent biological studies due to their biological relevance compared to conventional two-dimensional (2D) microenvironment. Various fabrication techniques have been employed to construct a 3D microenvironment, however, it is difficult to fully satisfy the biological and mechanical properties required for the 3D cell culture system, such as heterogeneous tissue structures generated from the functional differences or diseases. We propose here an assembly method for facile construction of 3D microenvironment in a poly(dimethylsiloxane) (PDMS) channel using hydrogel units. The high-aspect-ratio of hydrogel units was achieved by fabricating these units using a 2D mold. With this approach, 3D heterogeneous hydrogel units were produced and assembled in a PDMS channel by structural hookup. In vivo-like 3D heterogeneous microenvironment in a precisely controllable fluidic system was also demonstrated using a controlled assembly of different types of hydrogel units, which was difficult to obtain from previous methods. By regulating the flow condition, the mechanical stability of the assembled hydrogel units was verified by the flow-induced deformation of hydrogel units. In addition, in vivo-like cell culture environment was demonstrated using an assembly of cell-coated hydrogel units in the fluidic channel. Based on these features, our method expects to provide a beneficial tool for the 3D cell culture module and biomimetic engineering.

A development of solid oxide fuel cell technology

Energy Technology Data Exchange (ETDEWEB)

Lim, Hee Chun; Lee, Chang Woo [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Kwy Youl; Yoon, Moon Soo; Kim, Ho Ki; Kim, Young Sik; Mun, Sung In; Eom, Sung Wuk [Korea Electrotechnology Research Inst., Changwon (Korea, Republic of)

1996-12-31

Solid oxide fuel cell which was consisted of ceramics has high power density and is very simple in shape. The project named A development of SOFC(Solid Oxide Fuel Cell) technology is to develop the unit cell fabrication processing and to evaluate the unit cell of solid oxide full cell. In this project, a manufacturing process of cathode by citrate method and polymeric precursor methods were established. By using tape casting method, high density thin electrolyte was manufactured and has high performance. Unit cell composed with La{sub 17}Sr{sub 13}Mn{sub 3} as cathode, 8YSZ electrolyte and 50% NiYSZ anode had a performance of O.85 W/cm{sup 2} and recorded 510 hours operation time. On the basis of these results. 100 cm{sup 2} class unit cell will be fabricated and tests in next program (author). 59 refs., 120 figs.

A development of solid oxide fuel cell technology

Energy Technology Data Exchange (ETDEWEB)

Lim, Hee Chun; Lee, Chang Woo [Korea Electric Power Corp. (KEPCO), Taejon (Korea, Republic of). Research Center; Kim, Kwy Youl; Yoon, Moon Soo; Kim, Ho Ki; Kim, Young Sik; Mun, Sung In; Eom, Sung Wuk [Korea Electrotechnology Research Inst., Changwon (Korea, Republic of)

1995-12-31

Solid oxide fuel cell which was consisted of ceramics has high power density and is very simple in shape. The project named A development of SOFC(Solid Oxide Fuel Cell) technology is to develop the unit cell fabrication processing and to evaluate the unit cell of solid oxide full cell. In this project, a manufacturing process of cathode by citrate method and polymeric precursor methods were established. By using tape casting method, high density thin electrolyte was manufactured and has high performance. Unit cell composed with La{sub 17}Sr{sub 13}Mn{sub 3} as cathode, 8YSZ electrolyte and 50% NiYSZ anode had a performance of O.85 W/cm{sup 2} and recorded 510 hours operation time. On the basis of these results. 100 cm{sup 2} class unit cell will be fabricated and tests in next program (author). 59 refs., 120 figs.

Interplay between crystal and magnetic structures in YFe{sub 2}(H{sub α}D{sub 1−α}){sub 4.2} compounds studied by neutron diffraction

Energy Technology Data Exchange (ETDEWEB)

Paul-Boncour, V., E-mail: paulbon@icmpe.cnrs.fr [Université de Paris Est, ICMPE, CNRS-UPEC, UMR7182, 2-8 rue Henri Dunant, 94320 Thiais (France); Guillot, M. [LNCMI, CNRS, BP166, 38042 Grenoble Cedex 9 (France); Isnard, O. [CNRS, Institut Néel, 38042 Grenoble (France); Univ. Grenoble Alpes, Inst. Néel, 38042 Grenoble (France); Ouladdiaf, B. [Institut Laue Langevin, 71 avenue des Martyrs, 38042 Grenoble Cedex 9 (France); Hoser, A. [Helmholtz-Zentrum Berlin für Materialien und Energie, Glienicker Str. 100, D-141 09 Berlin (Germany); Hansen, T. [Institut Laue Langevin, 71 avenue des Martyrs, 38042 Grenoble Cedex 9 (France); Stuesser, N. [Helmholtz-Zentrum Berlin für Materialien und Energie, Glienicker Str. 100, D-141 09 Berlin (Germany)

2017-01-15

We report a detailed magnetic structure investigation of YFe{sub 2}(H{sub α}D{sub 1−α}){sub 4.2} (α=0, 0.64, 1) compounds presenting a strong (H,D) isotope effect by neutron diffraction and Mössbauer spectroscopy analysis. They crystallize in the same monoclinic structure (Pc space group) with 8 inequivalent Fe sites having different H(D) environment. At low temperature, the compounds are ferromagnetic (FM) and show an easy magnetization axis perpendicular to the b axis and only slightly tilted away from the c axis. Upon heating, they display a first order transition from a ferromagnetic towards an antiferromagnetic (AFM) structure at T{sub M0} which is sensitive to the H/D isotope nature. The AFM cell is described by doubling the crystal cell along the monoclinic b axis. It presents an unusual coexistence of non magnetic Fe layer sandwiched by two thicker ferromagnetic Fe layers which are antiparallel to each other. This FM-AFM transition is driven by the loss of ordered moment on one Fe site (Fe7) through an itinerant electron metamagnetic (IEM) behaviour. The key role of the Fe7 position is assigned to both its hydrogen rich atomic environment and its geometric position. Above T{sub M0} a field induced metamagnetic transition is observed from the AFM towards the FM structure accompanied by a cell volume increase. Both thermal and magnetic field dependence of the magnetic structure are found strongly related to the anisotropic cell distortion induced by (H,D) order in interstitial sites. - Graphical abstract: Representation of the FM-AFM magnetic structures of YFe{sub 2}D{sub 4.2} deuteride. - Highlights: • YFe{sub 2}(H,D){sub 4.2} compounds undergoes a isotope sensitive FM-AFM transition at T{sub M0}. • The FM structure is formed of Fe moments perpendicular to the monoclinic b axis. • AFM structure is formed by antiparallel Fe layers separated by non-magnetic Fe layer. • One Fe site among eight loses its moment at T{sub M0} due to larger Fe�

Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride.

Science.gov (United States)

Shyichuk, Andrii; Runowski, Marcin; Lis, Stefan; Kaczkowski, Jakub; Jezierski, Andrzej

2015-01-30

Several computational methods, both semiempirical and ab initio, were used to study the influence of the amount of dopant on crystal cell dimensions of CeF3 doped with Tb(3+) ions (CeF3 :Tb(3+) ). AM1, RM1, PM3, PM6, and PM7 semiempirical parameterization models were used, while the Sparkle model was used to represent the lanthanide cations in all cases. Ab initio calculations were performed by means of GGA+U/PBE projector augmented wave density functional theory. The computational results agree well with the experimental data. According to both computation and experiment, the crystal cell parameters undergo a linear decrease with increasing amount of the dopant. The computations performed using Sparkle/PM3 and DFT methods resulted in the best agreement with the experiment with the average deviation of about 1% in both cases. Typical Sparkle/PM3 computation on a 2×2×2 supercell of CeF3:Tb3+ lasted about two orders of magnitude shorter than the DFT computation concerning a unit cell of this material. © 2014 Wiley Periodicals, Inc.

Novel hydroxyamides and amides containing D-glucopyranose or D-fructose units: Biological assays in MCF-7 and MDST8 cell lines.

Science.gov (United States)

Carreiro, Elisabete P; Costa, Ana R; Cordeiro, Maria M; Martins, Rute; Pires, Tiago O; Saraiva, Mafalda; Antunes, Célia M; Burke, Anthony J

2016-02-01

A novel library of 15 compounds, hydroxyamides and amides containing a β-D-glucopyranose (D-Gluc) or a β-D-fructose (D-Fruc) units was designed and synthesized for antiproliferative assays in breast (MCF-7) and colon (MDST8) cancer cell lines. Twelve of them were hydroxyamides and were successfully synthesized from β-D-glucuronic acid (D-GluA). Six of these hydroxyamides which were acetylated hydroxy-β-D-glucopyranuronamide 2a-2f (1st Family) and the other six were their respective isomers, that is, hydroxy-β-D-fructuronamide 3a-3f (2nd Family), obtained by acid-base catalyzed isomerization. These compounds have the general structure, D-Gluc-C=ONH-CHR-(CH2)n-OH and D-Fruc-C=ONH-CHR-(CH2)n-OH, where R=an aromatic, alkyl or a hydrogen substituent, with n=0 or 1. Eight of these contained a chiral aminoalcohol group. Three compounds were amides containing a D-glucopyranose unit (3rd Family). SAR studies were conducted with these compounds. Antiproliferative studies showed that compound 4a, the bromo-amide containing the β-D-glucopyranose ring, potently inhibits the proliferation of the MDST8 cells. Five compounds (2e, 2f, 3d, 3e, and 3f) were shown to potently selectively inhibit the proliferation of the MCF-7 cells. Compound 4b was the only one showing inhibition in both cell lines. In general, the more active compounds were the amides and hydroxyamides containing the β-D-fructose moiety, and containing an alkyl group or hydrogen. Half-inhibitory concentrations (IC50) of between 0.01 and 10 μM, were observed. Copyright © 2015 Elsevier Ltd. All rights reserved.

Hydrogen storage and integrated fuel cell assembly

Science.gov (United States)

Gross, Karl J.

2010-08-24

Hydrogen is stored in materials that absorb and desorb hydrogen with temperature dependent rates. A housing is provided that allows for the storage of one or more types of hydrogen-storage materials in close thermal proximity to a fuel cell stack. This arrangement, which includes alternating fuel cell stack and hydrogen-storage units, allows for close thermal matching of the hydrogen storage material and the fuel cell stack. Also, the present invention allows for tailoring of the hydrogen delivery by mixing different materials in one unit. Thermal insulation alternatively allows for a highly efficient unit. Individual power modules including one fuel cell stack surrounded by a pair of hydrogen-storage units allows for distribution of power throughout a vehicle or other electric power consuming devices.

Uranium in the Bunter sediments of the Polish area

International Nuclear Information System (INIS)

Saldan, M.; Strzelecki, R.

1980-01-01

Uranium mineralization occurring in the Triassic sediments in the Polish area is discussed. Systematic work conducted for over ten years revealed the presence of uranium mineralization in the following geological units: Peribaltic syneclize, Fore-Sudetic monocline, Zary pericline and Pomerania trough. Out of three uranium-bearing horizons which can be correlated with each other two (the lower and the middle) are connected with the Middle Bunter, while the upper horizon is related to the Upper Bunter. Mineralization was found in sandstones, conglomerates, mudstones and claystones and, in the Fore-Sudetic monocline, also in carbonates. Among uranium minerals uranium black and coffinite were identified. In addition to uranium, increased vanadium, selenium and molybdenum contents were found in the sandstones. Some of the uranium-bearing horizons are of economic value. (author)

Structure of a putative trans-editing enzyme for prolyl-tRNA synthetase from Aeropyrum pernix K1 at 1.7 Å resolution

International Nuclear Information System (INIS)

Murayama, Kazutaka; Kato-Murayama, Miyuki; Katsura, Kazushige; Uchikubo-Kamo, Tomomi; Yamaguchi-Hirafuji, Machiko; Kawazoe, Masahito; Akasaka, Ryogo; Hanawa-Suetsugu, Kyoko; Hori-Takemoto, Chie; Terada, Takaho; Shirouzu, Mikako; Yokoyama, Shigeyuki

2004-01-01

The three-dimensional structure of the APE2540 protein from A. pernix K1 has been determined by the multiple anomalous dispersion method at 1.7 Å resolution. The structure includes two monomers in the asymmetric unit and shares structural similarity with the YbaK protein or cysteinyl-tRNA Pro deacylase from H. influenzae. The crystal structure of APE2540, the putative trans-editing enzyme ProX from Aeropyrum pernix K1, was determined in a high-throughput manner. The crystal belongs to the monoclinic space group P2 1 , with unit-cell parameters a = 47.4, b = 58.9, c = 53.6 Å, β = 106.8°. The structure was solved by the multiwavelength anomalous dispersion method at 1.7 Å and refined to an R factor of 16.8% (R free = 20.5%). The crystal structure includes two protein molecules in the asymmetric unit. Each monomer consists of eight β-strands and seven α-helices. A structure-homology search revealed similarity between the trans-editing enzyme YbaK (or cysteinyl-tRNA Pro deacylase) from Haemophilus influenzae (HI1434; 22% sequence identity) and putative ProX proteins from Caulobacter crescentus (16%) and Agrobacterium tumefaciens (21%)

Crystallization and X-ray analysis of the salmon-egg lectin SEL24K

Energy Technology Data Exchange (ETDEWEB)

Murata, Kenji [Department of Animal Science, University of California, Davis 95616 (United States); Fisher, Andrew J. [Department of Chemistry, University of California, Davis 95616 (United States); Hedrick, Jerry L., E-mail: jlhedrick@ucdavis.edu [Department of Animal Science, University of California, Davis 95616 (United States)

2007-05-01

The 24 kDa egg lectin of Chinook salmon (Oncorhynchus tshawytscha) was purified by affinity chromatography from salmon eggs and crystallized by the hanging-drop vapor-diffusion method using 15/4 EO/OH (pentaerythritol ethoxylate) as a precipitant. The 24 kDa egg lectin of Chinook salmon (Oncorhynchus tshawytscha) is released from the egg during the cortical reaction. The lectin functions in blocking polyspermy during the fertilization process. The egg lectin was purified by affinity chromatography from salmon eggs and crystallized by the hanging-drop vapor-diffusion method using 15/4 EO/OH (pentaerythritol ethoxylate) as a precipitant. The crystal diffracted synchrotron-radiation X-rays to 1.63 Å resolution. The crystal belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 93.0, b = 73.6, c = 113.6 Å, α = 90, β = 92.82, γ = 90°. The crystal is likely to contain eight molecules in the asymmetric unit (V{sub M} = 2.3 Å{sup 3} Da{sup −1}), corresponding to a solvent content of 45.5%. A self-rotation function suggests an arrangement with 222 point symmetry within the asymmetric unit.

Development of solid oxide fuel cell technology

Energy Technology Data Exchange (ETDEWEB)

Kang, Dae Kab; Kim, Sun Jae; Jung, Choong Hwan; Kim, Kyung Hoh; Park, Ji Yun; Oh, Suk Jin [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

1995-01-01

Solid Oxide Fuel Cell (SOFC) technologies that use zirconium oxide as the electrolyte material were studied in this present report. SOFC exhibits a very high power generation efficiency of over 50 %, and does not discharge pollution materials such as dusts, sulfur dioxide, and nitrogen oxide. Zirconia, Ni/YSZ (yttria stabilized zirconia), and La-Sr-Mn-Oxide materials were developed for the electrolyte material, for the anode, and for the cathode, respectively. After making thin zirconia plate using tape casting process, anode and cathode powders were screen printed on the zirconia plate for fabricating unit cells. A test system composed of a vertical tube furnace, digital multimeter, DC current supplier, and measuring circuit was constructed for testing the unit cell performance. This system was controlled by a home-made computer program. Founded on this unit cell technology and system, a multi-stack SOFC system was studied. This system was composed of 10 unit cells each of them had an electrode area of 40 x 40 mm. Based on this system design, large and thin zirconia plates of 70 x 70 mm in area was fabricated for the electrolyte. Different from in the unit cell system, interconnectors are needed in the multi-stack system for connecting unit cells electrically. For this interconnectors, Inconel 750 alloy was selected, sliced into wafers, machined, surface finished, and then Pt-plated. 55 figs, 8 tabs, 51 refs. (Author).

Development of solid oxide fuel cell technology

International Nuclear Information System (INIS)

Kang, Dae Kab; Kim, Sun Jae; Jung, Choong Hwan; Kim, Kyung Hoh; Park, Ji Yun; Oh, Suk Jin

1995-01-01

Solid Oxide Fuel Cell (SOFC) technologies that use zirconium oxide as the electrolyte material were studied in this present report. SOFC exhibits a very high power generation efficiency of over 50 %, and does not discharge pollution materials such as dusts, sulfur dioxide, and nitrogen oxide. Zirconia, Ni/YSZ (yttria stabilized zirconia), and La-Sr-Mn-Oxide materials were developed for the electrolyte material, for the anode, and for the cathode, respectively. After making thin zirconia plate using tape casting process, anode and cathode powders were screen printed on the zirconia plate for fabricating unit cells. A test system composed of a vertical tube furnace, digital multimeter, DC current supplier, and measuring circuit was constructed for testing the unit cell performance. This system was controlled by a home-made computer program. Founded on this unit cell technology and system, a multi-stack SOFC system was studied. This system was composed of 10 unit cells each of them had an electrode area of 40 x 40 mm. Based on this system design, large and thin zirconia plates of 70 x 70 mm in area was fabricated for the electrolyte. Different from in the unit cell system, interconnectors are needed in the multi-stack system for connecting unit cells electrically. For this interconnectors, Inconel 750 alloy was selected, sliced into wafers, machined, surface finished, and then Pt-plated. 55 figs, 8 tabs, 51 refs. (Author)

The organization of human epidermis: functional epidermal units and phi proportionality.

Science.gov (United States)

Hoath, Steven B; Leahy, D G

2003-12-01

The concept that mammalian epidermis is structurally organized into functional epidermal units has been proposed on the basis of stratum corneum (SC) architecture, proliferation kinetics, melanocyte:keratinocyte ratios (1:36), and, more recently, Langerhans cell: epidermal cell ratios (1:53). This article examines the concept of functional epidermal units in human skin in which the maintenance of phi (1.618034) proportionality provides a central organizing principle. The following empirical measurements were used: 75,346 nucleated epidermal cells per mm2, 1394 Langerhans cells per mm2, 1999 melanocytes per mm2, 16 (SC) layers, 900-microm2 corneocyte surface area, 17,778 corneocytes per mm2, 14-d (SC) turnover time, and 93,124 per mm2 total epidermal cells. Given these empirical data: (1) the number of corneocytes is a mean proportional between the sum of the Langerhans cell + melanocyte populations and the number of epidermal cells, 3393/17,778-17,778/93,124; (2) the ratio of nucleated epidermal cells over corneocytes is phi proportional, 75,346/17,778 approximately phi3; (3) assuming similar 14-d turnover times for the (SC) and Malpighian epidermis, the number of corneocytes results from subtraction of a cellular fraction equal to approximately 2/phi2 x the number of living cells, 75,436 - (2/phi2 x 75,346) approximately 17,778; and (4) if total epidermal turnover time equals (SC) turnover time x the ratio of living/dead cells, then compartmental turnover times are unequal (14 d for (SC) to 45.3 d for nucleated epidermis approximately 1/2phi) and cellular replacement rates are 52.9 corneocytes/69.3 keratinocytes per mm2 per h approximately 2/phi2. These empirically derived equivalences provide logicomathematical support for the presence of functional epidermal units in human skin. Validation of a phi proportional unit architecture in human epidermis will be important for tissue engineering of skin and the design of instruments for skin measurement.

Hematopoietic Stem Cell Transplantation Activity in Pediatric Cancer between 2008 and 2014 in the United States: A Center for International Blood and Marrow Transplant Research Report.

Science.gov (United States)

Khandelwal, Pooja; Millard, Heather R; Thiel, Elizabeth; Abdel-Azim, Hisham; Abraham, Allistair A; Auletta, Jeffery J; Boulad, Farid; Brown, Valerie I; Camitta, Bruce M; Chan, Ka Wah; Chaudhury, Sonali; Cowan, Morton J; Angel-Diaz, Miguel; Gadalla, Shahinaz M; Gale, Robert Peter; Hale, Gregory; Kasow, Kimberly A; Keating, Amy K; Kitko, Carrie L; MacMillan, Margaret L; Olsson, Richard F; Page, Kristin M; Seber, Adriana; Smith, Angela R; Warwick, Anne B; Wirk, Baldeep; Mehta, Parinda A

2017-08-01

This Center for International Blood and Marrow Transplant Research report describes the use of hematopoietic stem cell transplantation (HSCT) in pediatric patients with cancer, 4408 undergoing allogeneic (allo) and3076 undergoing autologous (auto) HSCT in the United States between 2008 and 2014. In both settings, there was a greater proportion of boys (n = 4327; 57%), children reports of transplant practices in the United States. Copyright © 2017 The American Society for Blood and Marrow Transplantation. Published by Elsevier Inc. All rights reserved.

Tuning the pure monoclinic phase of WO3 and WO3-Ag nanostructures for non-enzymatic glucose sensing application with theoretical insight from electronic structure simulations

Science.gov (United States)

Ponnusamy, Rajeswari; Gangan, Abhijeet; Chakraborty, Brahmananda; Sekhar Rout, Chandra

2018-01-01

Here, we report the controlled hydrothermal synthesis and tuning of the pure monoclinic phase of WO3 and WO3-Ag nanostructures. Comparative electrochemical nonenzymatic glucose sensing properties of WO3 and WO3-Ag were investigated by cyclic voltammetry and chronoamperometric tests. We observed enhanced glucose sensing performance of WO3-Ag porous spheres as compared to bare WO3 nanoslabs. The sensitivity of the pure WO3 nanoslabs is 11.1 μA μM-1 cm-2 whereas WO3-Ag porous spheres exhibit sensitivity of 23.3 μA μM-1 cm-2. The WO3-Ag porous spheres exhibited a good linear range (5-375 μM) with excellent anti-interference property. Our experimental observations are qualitatively supported by density functional theory simulations through investigation of bonding and charge transfer mechanism of glucose on WO3 and Ag doped WO3. As the binding energy of glucose is more on the Ag doped WO3 (100) surface compared to the bare WO3 (100) surface and the Ag doped WO3 (100) surface becomes more conducting due to enhancement of density of states near the Fermi level, we can infer that Ag doped WO3 exhibits a better charge transfer media compared to bare WO3 resulting in enhanced glucose sensitivity in consistency with our experimental data.

One unit-cell seed layer induced epitaxial growth of heavily nitrogen doped anatase TiO{sub 2} films

Energy Technology Data Exchange (ETDEWEB)

Chen, T L; Hirose, Y; Hitosugi, T; Hasegawa, T [Kanagawa Academy of Science and Technology (KAST), Kawasaki 213-0012 (Japan)], E-mail: chen@ksp.or.jp

2008-03-21

We present a novel way to obtain heavily nitrogen doped anatase TiO{sub 2} films by using a solid-state nitrogen source. Epitaxial growth of the films was realized by introducing one unit-cell seed layer, which was indicated by reflection high-energy electron diffraction as intensity oscillation. Results of x-ray diffraction and x-ray photoelectron spectroscopy confirmed that the films were in the anatase phase heavily doped with nitrogen of {approx}15 at%. The films obtained exhibited considerable narrowing of the optical bandgap, resulting in an enhancement of absorption in the visible-light region. (fast track communication)

Efficient particle-in-cell simulation of auroral plasma phenomena using a CUDA enabled graphics processing unit

Science.gov (United States)

Sewell, Stephen

This thesis introduces a software framework that effectively utilizes low-cost commercially available Graphic Processing Units (GPUs) to simulate complex scientific plasma phenomena that are modeled using the Particle-In-Cell (PIC) paradigm. The software framework that was developed conforms to the Compute Unified Device Architecture (CUDA), a standard for general purpose graphic processing that was introduced by NVIDIA Corporation. This framework has been verified for correctness and applied to advance the state of understanding of the electromagnetic aspects of the development of the Aurora Borealis and Aurora Australis. For each phase of the PIC methodology, this research has identified one or more methods to exploit the problem's natural parallelism and effectively map it for execution on the graphic processing unit and its host processor. The sources of overhead that can reduce the effectiveness of parallelization for each of these methods have also been identified. One of the novel aspects of this research was the utilization of particle sorting during the grid interpolation phase. The final representation resulted in simulations that executed about 38 times faster than simulations that were run on a single-core general-purpose processing system. The scalability of this framework to larger problem sizes and future generation systems has also been investigated.

Development of batch electrolytic enrichment cells with 100-fold volume reduction, control electronic units and neutralization/distillation unit, to enable better sensitivity to be achieved in low-level tritium measurements when liquid scintillation counting follows the enrichment process

International Nuclear Information System (INIS)

Taylor, C.B.

1980-06-01

Full details of the batch-cell tritium enrichment system design are provided including electronic control circuits specially developed for these cells. The system incorporates a new type of concentric electrode cell (outer cathode of mild steel, anode of stainless steel, inner cathode of mild steel) with volume reduction capability 1 l to ca 9 ml. Electrolysis of 20 cells is performed in 2 steps. Down to sample volume ca 20 ml, the cells are series connected at constant currents up to 14.5 A, in the 2nd step, each cell is connected to its own individual current supply (2A) and control circuit. Automatic shut-off at the desired final volume is achieved by sensing the drop in current through the inner cathode as the electrolyte level falls below a PTFE insulator. The large electrode surface area and careful dimensioning at the foot of the cell allow operation with low starting electrolyte concentration 1.5 g Na 2 O 2 .l -1 . After electrolysis, quantitative recovery as distilled water of all hydrogen from the enriched residue is achieved by CO 2 -neutralisation and vacuum distillation at 100 0 C in a distillation unit which handles 20 cells simultaneously

Convergent synthesis of a tetrasaccharide repeating unit of the O-specific polysaccharide from the cell wall lipopolysaccharide of Azospirillum brasilense strain Sp7

Directory of Open Access Journals (Sweden)

Pintu Kumar Mandal

2014-01-01

Full Text Available A straightforward convergent synthesis has been carried out for the tetrasaccharide repeating unit of the O-specific cell wall lipopolysaccharide of the strain Sp7 of Azospirillum brasilense. The target tetrasaccharide has been synthesized from suitably protected monosaccharide intermediates in 42% overall yield in seven steps by using a [2 + 2] block glycosylation approach.

Unit cell parameters of wurtzite InP nanowires determined by x-ray diffraction.

Science.gov (United States)

Kriegner, D; Wintersberger, E; Kawaguchi, K; Wallentin, J; Borgström, M T; Stangl, J

2011-10-21

High resolution x-ray diffraction is used to study the structural properties of the wurtzite polytype of InP nanowires. Wurtzite InP nanowires are grown by metal-organic vapor phase epitaxy using S-doping. From the evaluation of the Bragg peak position we determine the lattice parameters of the wurtzite InP nanowires. The unit cell dimensions are found to differ from the ones expected from geometric conversion of the cubic bulk InP lattice constant. The atomic distances along the c direction are increased whereas the atomic spacing in the a direction is reduced in comparison to the corresponding distances in the zinc-blende phase. Using core/shell nanowires with a thin core and thick nominally intrinsic shells we are able to determine the lattice parameters of wurtzite InP with a negligible influence of the S-doping due to the much larger volume in the shell. The determined material properties will enable the ab initio calculation of electronic and optical properties of wurtzite InP nanowires.

Synthesis, Crystal Structure, and Topology-Symmetry Analysis of a New Modification of NaIn[IO3]4

Science.gov (United States)

Belokoneva, E. L.; Karamysheva, A. S.; Dimitrova, O. V.; Volkov, A. S.

2018-01-01

Crystals of new iodate NaIn[IO3]4 were prepared by the hydrothermal synthesis. The unit cell parameters are a = 7.2672(2) Å, b = 15.2572(6) Å, c = 15.0208(6) Å, β = 101.517(3)°, sp. gr. P21/ c. The formula was determined during the structure determination and refinement of a twinned crystal based on a set of reflections from the atomic planes of the major individual. The refinement with anisotropic displacement parameters was performed for both twin components to the final R factor of 0.050. The In and Na atoms are in octahedral coordination formed by oxygen atoms. The oxygen octahedra are arranged into columns by sharing edges, and the columns are connected by isolated umbrella-like [IO3]- groups to form layers. The new structure is most similar to the isoformular iodate NaIn[IO3]4, which crystallizes in the same sp. gr. P21/ c and is structurally similar, but has a twice smaller unit cell and is characterized by another direction of the monoclinic axis. The structural similarity and difference between the two phases were studied by topologysymmetry analysis. The formation of these phases is related to different combinations of identical one-dimensional infinite chains of octahedra.

Red blood cell-derived microparticles isolated from blood units initiate and propagate thrombin generation.

Science.gov (United States)

Rubin, Olivier; Delobel, Julien; Prudent, Michel; Lion, Niels; Kohl, Kid; Tucker, Erik I; Tissot, Jean-Daniel; Angelillo-Scherrer, Anne

2013-08-01

Red blood cell-derived microparticles (RMPs) are small phospholipid vesicles shed from RBCs in blood units, where they accumulate during storage. Because microparticles are bioactive, it could be suggested that RMPs are mediators of posttransfusion complications or, on the contrary, constitute a potential hemostatic agent. This study was performed to establish the impact on coagulation of RMPs isolated from blood units. Using calibrated automated thrombography, we investigated whether RMPs affect thrombin generation (TG) in plasma. We found that RMPs were not only able to increase TG in plasma in the presence of a low exogenous tissue factor (TF) concentration, but also to initiate TG in plasma in absence of exogenous TF. TG induced by RMPs in the absence of exogenous TF was neither affected by the presence of blocking anti-TF nor by the absence of Factor (F)VII. It was significantly reduced in plasma deficient in FVIII or F IX and abolished in FII-, FV-, FX-, or FXI-deficient plasma. TG was also totally abolished when anti-XI 01A6 was added in the sample. Finally, neither Western blotting, flow cytometry, nor immunogold labeling allowed the detection of traces of TF antigen. In addition, RMPs did not comprise polyphosphate, an important modulator of coagulation. Taken together, our data show that RMPs have FXI-dependent procoagulant properties and are able to initiate and propagate TG. The anionic surface of RMPs might be the site of FXI-mediated TG amplification and intrinsic tenase and prothrombinase complex assembly. © 2012 American Association of Blood Banks.

A pixel unit-cell targeting 16 ns resolution and radiation hardness in a column read-out particle vertex detector

International Nuclear Information System (INIS)

Wright, M.; Millaud, J.; Nygren, D.

1992-10-01

A pixel unit cell (PUC) circuit architecture, optimized for a column read out architecture, is reported. Each PUC contains an integrator, active filter, comparator, and optional analog store. The time-over-threshold (TOT) discriminator allows an all-digital interface to the array periphery readout while passing an analog measure of collected charge. Use of (existing) radiation hard processes, to build a detector bump-bonded to a pixel readout array, is targeted. Here, emphasis is on a qualitative explanation of how the unique circuit implementation benefits operation for Super Collider (SSC) detector application

A pixel unit-cell targeting 16ns resolution and radiation hardness in a column read-out particle vertex detector

International Nuclear Information System (INIS)

Wright, M.; Millaud, J.; Nygren, D.

1993-01-01

A pixel unit cell (PUC) circuit architecture, optimized for a column read out architecture, is reported. Each PUC contains an integrator, active filter, comparator, and optional analog store. The time-over-threshold (TOT) discriminator allows an all-digital interface to the array periphery readout while passing an analog measure of collected charge. Use of (existing) radiation hard processes, to build a detector bump-bonded to a pixel readout array, is targeted. Here emphasis is on a qualitative explanation of how the unique circuit implementation benefits operation for Super Collider (SSC) detector application. (orig.)

Salts and Co-crystals of Theobromine and their phase ...

Indian Academy of Sciences (India)

These results suggest that even though traditional salts are .... Water filtered through a double deionized purification system (AquaDM,. Bhanu, Hyderabad, India) was used in all experiments. ... vent(s) was mounted on the goniometer of Oxford .... Monoclin ic. Monoclin ic. Monoclin ic. Monoclin ic. T riclin ic. S p ace group.

Results and analysis of saltstone cores taken from saltstone disposal unit cell 2A

Energy Technology Data Exchange (ETDEWEB)

Reigel, M. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hill, K. A. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

2016-03-01

As part of an ongoing Performance Assessment (PA) Maintenance Plan, Savannah River Remediation (SRR) has developed a sampling and analyses strategy to facilitate the comparison of field-emplaced samples (i.e., saltstone placed and cured in a Saltstone Disposal Unit (SDU)) with samples prepared and cured in the laboratory. The primary objectives of the Sampling and Analyses Plan (SAP) are; (1) to demonstrate a correlation between the measured properties of laboratory-prepared, simulant samples (termed Sample Set 3), and the field-emplaced saltstone samples (termed Sample Set 9), and (2) to validate property values assumed for the Saltstone Disposal Facility (SDF) PA modeling. The analysis and property data for Sample Set 9 (i.e. six core samples extracted from SDU Cell 2A (SDU2A)) are documented in this report, and where applicable, the results are compared to the results for Sample Set 3. Relevant properties to demonstrate the aforementioned objectives include bulk density, porosity, saturated hydraulic conductivity (SHC), and radionuclide leaching behavior.

New solar cell and clean unit system platform (CUSP) for earth and environmental science

Science.gov (United States)

Ishibashi, A.; Matsuoka, T.; Enomoto, R.; Yasutake, M.

2017-11-01

We have investigated InGaN-based multi-striped orthogonal photon-photocarrier propagation solar cell (MOP3SC) in which sunlight propagates in a direction being orthogonal to that of photocarriers generated by the sunlight. Thanks to the orthogonality, in MOP3SC, absorption of the sunlight and collection of the photocarriers can be simultaneously and independently optimized with no trade-off. Furthermore, by exploiting the degree of freedom along the photon propagation and using multi-semiconductor stripes in which the incoming photons first encounter the widest gap semiconductor, and the narrowest at last, we can convert the whole solar spectrum into electricity resulting in the high conversion efficiency. For processing MOP3SC, we have developed Clean Unit System Platform (CUSP), which turns out to be able to serve as clean versatile environment having low power-consumption and high cost-performance. CUSP is suitable not only for processing devices, but also for cross-disciplinary fields, including medical/hygienic applications.

Use of an adaptable cell culture kit for performing lymphocyte and monocyte cell cultures in microgravity

Science.gov (United States)

Hatton, J. P.; Lewis, M. L.; Roquefeuil, S. B.; Chaput, D.; Cazenave, J. P.; Schmitt, D. A.

1998-01-01

The results of experiments performed in recent years on board facilities such as the Space Shuttle/Spacelab have demonstrated that many cell systems, ranging from simple bacteria to mammalian cells, are sensitive to the microgravity environment, suggesting gravity affects fundamental cellular processes. However, performing well-controlled experiments aboard spacecraft offers unique challenges to the cell biologist. Although systems such as the European 'Biorack' provide generic experiment facilities including an incubator, on-board 1-g reference centrifuge, and contained area for manipulations, the experimenter must still establish a system for performing cell culture experiments that is compatible with the constraints of spaceflight. Two different cell culture kits developed by the French Space Agency, CNES, were recently used to perform a series of experiments during four flights of the 'Biorack' facility aboard the Space Shuttle. The first unit, Generic Cell Activation Kit 1 (GCAK-1), contains six separate culture units per cassette, each consisting of a culture chamber, activator chamber, filtration system (permitting separation of cells from supernatant in-flight), injection port, and supernatant collection chamber. The second unit (GCAK-2) also contains six separate culture units, including a culture, activator, and fixation chambers. Both hardware units permit relatively complex cell culture manipulations without extensive use of spacecraft resources (crew time, volume, mass, power), or the need for excessive safety measures. Possible operations include stimulation of cultures with activators, separation of cells from supernatant, fixation/lysis, manipulation of radiolabelled reagents, and medium exchange. Investigations performed aboard the Space Shuttle in six different experiments used Jurkat, purified T-cells or U937 cells, the results of which are reported separately. We report here the behaviour of Jurkat and U937 cells in the GCAK hardware in ground

Synthesis, NMR characterization, X-ray crystal structure of Co(II) Ni(II) and Cu(II) complexes of a pyridine containing self-assembling

International Nuclear Information System (INIS)

Ranjbar, M.; Taghavipour, M.; Moghimi, A.; Aghabozorg, H.

2002-01-01

In the recent years, the self-assembling systems have been attracted chemists. The intermolecular bond in such systems mainly consists of ion pairing and hydrogen bonding [1,2]. The reaction between self-assembling system liquid LH 2 (py dc=2,6-pyridinedicarboxylic acid and py da=2,6- pyridine diamin) with cobalt (II) nitrate, nickel (II) chloride, and copper (II) acetate in water leads to the formation of self- assemble coordination complexes, [py da.H] 2 [M(py dc) 2 ]. H 2 O, M=Co(II),Ni(II), and Cu(II). The characterization was performed using elemental analysis, ESI mass spectroscopy, 1 H and 13 C NMR and X-ray crystallography. The crystal systems are monoclinic with space group P2 1 /n and four molecules per unit cell. These complexes shows 13 C NMR resonances of cationic counter ion [(py dc,H)] + in DMSO- d 6 but no signal corresponding to the two coordinated ligands [py dc] 2- The metal atoms are six-coordinated with a distorted octahedral geometry. The two [py de] 2- units are almost perpendicular to each other

Crystallization and preliminary diffraction analysis of a DsbA homologue from Wolbachia pipientis

Energy Technology Data Exchange (ETDEWEB)

Kurz, M. [Institute for Molecular Bioscience and ARC Special Research Centre for Functional and Applied Genomics, University of Queensland, St Lucia, QLD 4072 (Australia); Iturbe-Ormaetxe, I. [School of Integrative Biology, The University of Queensland, St Lucia, QLD 4072 (Australia); Jarrott, R. [Institute for Molecular Bioscience and ARC Special Research Centre for Functional and Applied Genomics, University of Queensland, St Lucia, QLD 4072 (Australia); O’Neill, S. L. [School of Integrative Biology, The University of Queensland, St Lucia, QLD 4072 (Australia); Byriel, K. A.; Martin, J. L., E-mail: j.martin@imb.uq.edu.au; Heras, B., E-mail: j.martin@imb.uq.edu.au [Institute for Molecular Bioscience and ARC Special Research Centre for Functional and Applied Genomics, University of Queensland, St Lucia, QLD 4072 (Australia)

2008-02-01

The first crystallization of a W. pipientis protein, α-DsbA1, was achieved using hanging-drop and sitting-drop vapour diffusion. α-DsbA1 is one of two DsbA homologues encoded by the Gram-negative α-proteobacterium Wolbachia pipientis, an endosymbiont that can behave as a reproductive parasite in insects and as a mutualist in medically important filarial nematodes. The α-DsbA1 protein is thought to be important for the folding and secretion of Wolbachia proteins involved in the induction of reproductive distortions. Crystals of native and SeMet α-DsbA1 were grown by vapour diffusion and belong to the monoclinic space group C2, with unit-cell parameters a = 71.4, b = 49.5, c = 69.3 Å, β = 107.0° and one molecule in the asymmetric unit (44% solvent content). X-ray data were recorded from native crystals to a resolution of 2.01 Å using a copper anode and data from SeMet α-DsbA1 crystals were recorded to 2.45 Å resolution using a chromium anode.

Crystallization and preliminary X-ray crystallographic analysis of BxlA, an intracellular β-d-xylosidase from Streptomyces thermoviolaceus OPC-520

International Nuclear Information System (INIS)

Morioka, Hideaki; Miki, Yasuhiro; Saito, Kei; Tomoo, Koji; Ishida, Toshimasa; Hasegawa, Tomokazu; Yamano, Akihito; Takada, Chiaki; Miyamoto, Katsushiro; Tsujibo, Hiroshi

2010-01-01

BxlA from Streptomyces thermoviolaceus OPC-520 (molecular weight 82 kDa) was crystallized by the hanging-drop vapour-diffusion method at 289 K. BxlA from Streptomyces thermoviolaceus OPC-520, together with the extracellular BxlE and the integral membrane proteins BxlF and BxlG, constitutes a xylanolytic system that participates in the intracellular transport of xylan-degradation products and the production of xylose. To elucidate the mechanism of the hydrolytic degradation of xylooligosaccharides to xylose at the atomic level, X-ray structural analysis of BxlA was attempted. The recombinant BxlA protein (molecular weight 82 kDa) was crystallized by the hanging-drop vapour-diffusion method at 289 K. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 142.2, b = 129.5, c = 101.4 Å, β = 119.8°, and contained two molecules per asymmetric unit (V M = 2.47 Å 3 Da −1 ). Diffraction data were collected to a resolution to 2.50 Å and provided a data set with an overall R merge of 8.3%

Crystallization and preliminary X-ray analysis of a family 19 glycosyl hydrolase from Carica papaya latex

Energy Technology Data Exchange (ETDEWEB)

Huet, Joëlle, E-mail: jhuet@ulb.ac.be [Laboratoire de Chimie Générale (CP 206/4), Institut de Pharmacie, Université Libre de Bruxelles (ULB), Campus de la Plaine, Boulevard du Triomphe, B-1050 Bruxelles (Belgium); Azarkan, Mohamed [Laboratoire de Chimie Générale (CP 609), Faculté de Médecine, Université Libre de Bruxelles (ULB), Campus Erasme, 808 Route de Lennik, B-1070 Bruxelles (Belgium); Looze, Yvan [Laboratoire de Chimie Générale (CP 206/4), Institut de Pharmacie, Université Libre de Bruxelles (ULB), Campus de la Plaine, Boulevard du Triomphe, B-1050 Bruxelles (Belgium); Villeret, Vincent [CNRS-UMR 8161, Institut de Biologie de Lille, Université de Lille 1-Université de Lille 2-Institut Pasteur de Lille, IFR142, 1 Rue du Professeur Calmette, F-59021 Lille (France); Wintjens, René, E-mail: jhuet@ulb.ac.be [Laboratoire de Chimie Générale (CP 206/4), Institut de Pharmacie, Université Libre de Bruxelles (ULB), Campus de la Plaine, Boulevard du Triomphe, B-1050 Bruxelles (Belgium)

2008-05-01

A chitinase isolated from the latex of the tropical species Carica papaya has been crystallized. The addition of N-acetyl-d-glucosamine to the crystallization solution has improved the diffraction quality resolution of the crystal to 1.8 Å resolution. A chitinase isolated from the latex of the tropical species Carica papaya has been purified to homogeneity and crystallized. This enzyme belongs to glycosyl hydrolase family 19 and exhibits exceptional resistance to proteolysis. The initially observed crystals, which diffracted to a resolution of 2.0 Å, were improved through modification of the crystallization protocol. Well ordered crystals were subsequently obtained using N-acetyl-d-glucosamine, the monomer resulting from the hydrolysis of chitin, as an additive to the crystallization solution. Here, the characterization of a chitinase crystal that belongs to the monoclinic space group P2{sub 1}, with unit-cell parameters a = 69.08, b = 44.79, c = 76.73 Å, β = 95.33° and two molecules per asymmetric unit, is reported. Diffraction data were collected to a resolution of 1.8 Å. Structure refinement is currently in progress.

Licensed pertussis vaccines in the United States: History and current state

OpenAIRE

Klein, Nicola P

2014-01-01

The United States switched from whole cell to acellular pertussis vaccines in the 1990s following global concerns with the safety of the whole cell vaccines. Despite high levels of acellular pertussis vaccine coverage, the United States and other countries are experiencing large pertussis outbreaks. The aim of this article is to describe the historical context which led to acellular pertussis vaccine development, focusing on vaccines currently licensed in the US, and to review evidence that w...

Structural study and fluorescent property of a novel organic microporous crystalline material

International Nuclear Information System (INIS)

Cheng, Zhao; Yang, Bingqin; Yang, Meipan; Zhang, Binglin

2014-01-01

A novel microporous organic material [(2-{2-[2-(bis-methoxycarbonylmethylamino)phenoxy] ethoxy}-4-benzimidazole-phenyl)methoxycarbonylmethylamino]acetic acid methyl ester 6 was synthesized and characterized by single crystal X-ray diffraction, Fourier transform infrared spectroscopy (FT-IR), electron spray ionization-mass spectrometry (ESI-HRMS), X-ray powder diffraction (PXRD), 1 H and 13 C NMR. 6 crystallizes in the centrosymmetric monoclinic space group C2/c, with unit cell parameters a = 35.648(3) Å, b = 14.3240(12) Å, c = 15.3693(13) Å, α = 90.00, β = 94.8190(10), γ = 90.00, V = 7820.16 Å 3 and Z = 8 at 296(2) K. As indicated by crystal packing, the molecular conjugation planes arrange along the c axis to form micropores due to the hydrogen bonds. In addition, the fluorescent spectrum and luminescence lifetime were studied for 6. (author)

Pressure-induced Td to 1T′ structural phase transition in WTe{sub 2}

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yonghui [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Chen, Xuliang, E-mail: xlchen@hmfl.ac.cn, E-mail: zryang@issp.ac.cn; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Li, Nana [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); Pan, Xingchen [National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093 (China); Song, Fengqi; Wang, Baigeng [National Laboratory of Solid State Microstructures, College of Physics, Nanjing University, Nanjing 210093 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China); Yang, Wenge [Center for High Pressure Science and Technology Advanced Research, Shanghai 201203 (China); High Pressure Synergetic Consortium, Geophysical Laboratory, Carnegie Institution of Washington, Argonne, IL 60439 (United States); Yang, Zhaorong, E-mail: xlchen@hmfl.ac.cn, E-mail: zryang@issp.ac.cn [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China); Zhang, Yuheng [High Magnetic Field Laboratory, Chinese Academy of Sciences, Hefei 230031 (China); Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093 (China)

2016-07-15

WTe{sub 2} is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe{sub 2}. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T′ with space group of P2{sub 1}/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ∼20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURE OF BIS-(2-HYDROXYBENZALDEHYDEDIAMINOGUANIZONE

Directory of Open Access Journals (Sweden)

Diana Dragancea, Vladimir B. Arion, Sergiu Shova

2008-12-01

Full Text Available The new ligand, bis(2-hydroxybenzaldehydediaminoguanizone (1 has been synthesized and characterized by elemental analysis, IR and 1H NMR spectroscopies. The crystal structure of the compound was determined by X-ray diffraction. The ligand C15H15N5O2·C2H5OH crystallizes in the monoclinic space group P21/c with unit cell parameters a = 8.9102(3, b = 10.0357(3, c = 19.7618(6 Å, β = 98.385(2°, Z = 4, V = 1748.21(9 Å3, R1 = 0.040. The amino form of the ligand adopts a planar conformation stabilized by two intramolecular hydrogen bonds of the type O–H···N, in which the H atoms of the central amino group are directed to the lone-pair regions of the azomethine nitrogen atoms.

Purification, crystallization and preliminary X-ray diffraction study on pyrimidine nucleoside phosphorylase TTHA1771 from Thermus thermophilus HB8

International Nuclear Information System (INIS)

Shimizu, Katsumi; Kunishima, Naoki

2007-01-01

The pyrimidine nucleoside phosphorylase TTHA1771 from T. thermophilus HB8 has been overexpressed, purified and crystallized. The crystals diffract X-rays to 1.8 Å resolution using synchrotron radiation. Pyrimidine nucleoside phosphorylase (PYNP) catalyzes the reversible phosphorolysis of pyrimidines in the nucleotide-synthesis salvage pathway. In order to study the structure–thermostability relationship of this enzyme, PYNP from the extreme thermophile Thermus thermophilus HB8 (TTHA1771) has been cloned, overexpressed and purified. The TTHA1771 protein was crystallized at 291 K using the oil-microbatch method with PEG 4000 as a precipitant. A native data set was collected to 1.8 Å resolution using synchrotron radiation. The crystal belongs to the monoclinic space group P2 1 , with unit-cell parameters a = 58.83, b = 76.23, c = 103.86 Å, β = 91.3°

Expression, purification and preliminary crystallographic analysis of sucrose phosphate synthase (SPS) from Halothermothrix orenii

International Nuclear Information System (INIS)

Huynh, Frederick; Tan, Tien-Chye; Swaminathan, Kunchithapadam; Patel, Bharat K. C.

2004-01-01

The first crystallographic study of a sucrose phosphate synthase from H. orenii, an organism that is both thermophilic and halophilic, is reported. The protein crystal diffracts X-rays to 3.01 Å. This is the first report of the crystallization of a sucrose phosphate synthase (SPS; EC 2.4.1.14). It also constitutes the first study of a sucrose phosphate synthase from a non-photosynthetic thermohalophilic anaerobic bacterium, Halothermothrix orenii. The purified recombinant spsA protein has been crystallized in the monoclinic space group C2, with unit-cell parameters a = 154.2, b = 47.9, c = 72.3 Å, β = 103.16°, using the hanging-drop vapour-diffusion method. The crystal diffracts X-rays to a resolution limit of 3.01 Å. Heavy-metal and halide-soaking trials are currently in progress to solve the structure

Crystal structure of zdenekite NaPbCu5(AsO4)4Cl · 5H2O

International Nuclear Information System (INIS)

Zubkova, N.V.; Pushcharovsky, D.Yu.; Sarp, H.; Teat, S. J.; MacLean, E. J.

2003-01-01

The crystal structure of the mineral zdenekite NaPbCu 5 (AsO 4 ) 4 Cl · 5H 2 O was established (Bruker SMART CCD diffractometer, synchrotron radiation, λ = 0.6843 A, R = 0.096 for 1356 reflections). Single-crystal X-ray diffraction study demonstrated that zdenekite belongs to the monoclinic system with the unit-cell parameters a = 10.023(7) A, b 19.55(1) A, c = 10.023(6) A, β = 90.02(1) deg., sp. gr. P2 1 /n, Z = 4. The structure consists of polyhedral layers parallel to the (010) plane. These layers are formed by Cuφ 5 polyhedra (φ = O, Cl, H 2 O) and AsO 4 tetrahedra. Distorted Na octahedra and Pb 7-vertex polyhedra and H 2 O molecules coordinated to these metal atoms are located between the layers

Pressure-induced Td to 1T' structural phase transition in WTe₂

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yonghui; Chen, Xuliang; Li, Nana; Zhang, Ranran; Wang, Xuefei; An, Chao; Zhou, Ying; Pan, Xingchen; Song, Fengqi; Wang, Baigeng; Yang, Wenge; Yang, Zhaorong; Zhang, Yuheng (CIW); (Chinese Aca. Sci.); (CHPSTAR- China); (Nanjing)

2016-11-21

WTe₂ is provoking immense interest owing to its extraordinary properties, such as large positive magnetoresistance, pressure-driven superconductivity and possible type-II Weyl semimetal state. Here we report results of high-pressure synchrotron X-ray diffraction (XRD), Raman and electrical transport measurements on WTe₂. Both the XRD and Raman results reveal a structural transition upon compression, starting at 6.0 GPa and completing above 15.5 GPa. We have determined that the high-pressure lattice symmetry is monoclinic 1T' with space group of P21/m. This transition is related to a lateral sliding of adjacent Te-W-Te layers and results in a collapse of the unit cell volume by ~20.5%. The structural transition also casts a pressure range with the broadened superconducting transition, where the zero resistance disappears.

Use of variations in unit cell length, reflectance and hardness for determining the origin of Fe disulphides in sedimentary rocks

Science.gov (United States)

Dill, H. G.; Eberhard, E.; Hartmann, B.

1997-01-01

Fe disulphides are common opaque accessories in sedimentary rocks. Both marcasite and pyrite may shed some light on the depositional environment and help determine the diagenesis of their host rocks. Quantitative ore microscopy (reflectance measurements, Vickers hardness numbers) and X-ray diffraction methods, supplemented with scanning electron microscopy and chemical analyses, were applied to pyrite (and some marcasite) hosted by sedimentary rocks spanning the interval from the Devonian to the Pliocene, and formed in various marine and continental environments. Quantitative ore microscopy of pyrites of sedimentary origin does not seem to be an efficient tool for analyzing the environment owing to the inhomogeneous nature of sulphide aggregates when viewed under the ore microscope, and the variable amounts of minor elements (e.g., As, Ni, and Co) that control the reflectance values (RV) and Vickers hardness numbers (VHN) of the host sulphides. However, such parameters as crystal habit and unit cell length of pyrite, which correlate with FeS x, are useful for environmental analysis. The redox conditions and the presence of organic remains during formation are the main factors determining these crystallographic parameters. Differences in these parameters from those of pure, ideal FeS 2 can be related to substitution of, e.g., wustite in the pyrite lattice, reflecting moderate oxidation (i.e. in the microenvironment). As far as crystal habit and length of the cell edge are concerned, late stage diagenesis is obviously less important than the microenvironment attending initial formation. The environment of deposition (i.e. the macroenvironment) of pyrite-bearing rocks has no influence on the crystal morphology or the length of the unit cell of Fe disulphide. X-ray diffraction measurements demonstrate that this method provides useful evidence on the microenvironment of sulphide precipitation around a single, equant pyrite, as well as around pyritized fossils.

Congenital and nosocomial sepsis in infants born in a regional perinatal unit: cause, outcome, and white blood cell response.

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Ohlsson, A; Vearncombe, M

1987-02-01

The incidence, cause, and outcome of sepsis and the white blood cell response were studied in 6315 infants born in a regional perinatal unit. The incidence of neonatal sepsis was 6.5 per 1000 live births. Congenital sepsis (12 cases) was overwhelming, with associated maternal infection (92%), neutropenia (75%), and high rate of mortality (50%). The most common organism was Escherichia coli (58%). Gestational age and birth weight were similar in survivors and nonsurvivors. There was a strong correlation between total white blood cell count and both mature and immature neutrophil counts in survivors but this correlation decreased substantially in neonates that died. Analysis of variance indicated that the means for polymorphonuclear leukocyte and immature neutrophil counts were significantly higher in survivors. Nosocomial sepsis (38 cases) occurred in premature low birth weight infants receiving invasive, intensive care. The most common organism was Staphylococcus epidermidis (76%). Total white blood cell, polymorphonuclear leukocyte, and immature neutrophil counts rose significantly in response to sepsis. None died. Prevention of congenital sepsis requires methods to detect early maternal-fetal infection. Providing granulocytes to neutropenic neonates with congenital sepsis might improve outcome.

Microstructures, surface properties, and topotactic transitions of manganite nanorods.

Science.gov (United States)

Gao, Tao; Krumeich, Frank; Nesper, Reinhard; Fjellvåg, Helmer; Norby, Poul

2009-07-06

Manganite (gamma-MnOOH) nanorods with typical diameters of 20-500 nm and lengths of several micrometers were prepared by reacting KMnO(4) and ethanol under hydrothermal conditions. Synchrotron X-ray diffraction (XRD) reveal that the gamma-MnOOH nanorods crystallize in the monoclinic space group P2(1)/c with unit cell dimensions a = 5.2983(3) A, b = 5.2782(2) A, c = 5.3067(3) A, and beta = 114.401(2) degrees . Transmission electron microscopy shows that the gamma-MnOOH nanorods are single crystalline and that lateral attachment occurs for primary rods elongated along 101. X-ray photoelectron spectroscopy studies indicate that the surfaces of the gamma-MnOOH nanorods are hydrogen deficient and compensated by surface complexation. The Raman scattering spectrum features five main contributions at 360, 389, 530, 558, and 623 cm(-1) along with four weak ones at 266, 453, 492, and 734 cm(-1), attributed to Mn-O vibrations within MnO(6) octahedral frameworks. The structural stability of the gamma-MnOOH nanorods was discussed by means of in situ time-resolved synchrotron XRD. The monoclinic gamma-MnOOH nanorods transform into tetragonal beta-MnO(2) upon heating in air at about 200 degrees C. The reaction is topotactic and shows distinctive differences from those seen for bulk counterparts. A metastable, intermediate phase is observed, possibly connected with hydrogen release via the interstitial (1 x 1) tunnels of the gamma-MnOOH nanorods.

Synthesis and characterization of polymorphs of photoluminescent Eu(III)-(2,5-furandicarboxylic acid, oxalic acid) MOFs

International Nuclear Information System (INIS)

Shi, Fa-Nian; Ananias, Duarte; Yang, Ting-Hai; Rocha, João

2013-01-01

A novel metal organic framework (MOF) formulated as [Eu(H 2 O) 2 (fdc)(ox) 0.5 ·(H 2 O)] n (1, fdc 2− =2,5-furandicarboxylate, ox 2− =oxalate), was hydrothermally synthesized via in situ ox 2− generation from the partial decomposition of the fdc 2− ligand. This material crystallizes in the monoclinic space group C2/c, unit cell parameters of 1: a=16.7570(10), b=10.5708(7), c=13.5348(14) Å, β=116.917(2)° (Z=8), and exhibits a three-dimensional (3D)-porous framework, with guest water molecules residing in the channel linking all other ligands (H 2 O, ox 2− and fdc 2− ) via hydrogen bonding interactions. Compound 2 is a polymorph of 1 crystallizing in monoclinic P21/c space group. The photoluminescence properties of 1 and 2 were studied at room temperature. The spectra show the typical Eu 3+ red emission and the differences observed reflects the slightly different structures of these polymorphs. - Graphical abstract: Exploring metal organic framework polymorphism in the system Eu(H 2 O) 2 (fdc)(ox) 0.5 ·(H 2 O)] n (fdc 2− =2,5-furandicarboxylate, ox 2− =oxalate) for tuning light emission. Display Omitted - Highlights: • Synthesis of Eu(III)-(2,5-furandicarboxylic acid, oxalic acid) MOF polymorphs. • Detailed single-crystal study of polymorphs including hydrogen-bonding networks. • Photoluminescence spectroscopy show subtle differences light emission properties

Theoretical and Experimental Investigations into Novel Oxynitride Discovery in the GaN-TiO2 System at High Pressure

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Alwin James

2018-01-01

Full Text Available We employed ab initio evolutionary algorithm USPEX to speed up the discovery of a novel oxynitride in the binary system of GaN-TiO2 using high-pressure synthesis. A 1:2 mixture of GaN and nanocrystalline TiO2 (anatase was reacted under 1 GPa of pressure and at 1200 °C in a piston cylinder apparatus to produce a mixture of TiO2 (rutile and an unknown phase. From the initial analysis of high resolution neutron and X-ray diffraction data, it is isomorphic with monoclinic V2GaO5 with a unit cell composition of Ga10Ti8O28N2 with the following parameters: monoclinic, space group C2/m, a = 17.823(1 Å, b = 2.9970(1 Å, c = 9.4205(5 Å, β = 98.446(3°; Volume = 497.74(3 Å3. Further, a joint rietveld refinement revealed two distinct regimes—A Ti-rich block and a Ga-rich block. The Ti-rich block consists of four edge-shared octahedra and contains a site which is about 60% occupied by N; this site is bonded to four Ti. The remainder of the block consists of edge linked Ti-octahedral chains linked to the TiN/TiO fragments at octahedral corners partially occupied by nitrogen. The Ga-block contains two symmetry independent octahedral sites, occupied mostly by Ga, and a pure Ga-centered tetrahedral site bonded mostly to oxygen.

CFA-13 - a bifunctional perfluorinated metal-organic framework featuring active Cu(i) and Cu(ii) sites.

Science.gov (United States)

Fritzsche, J; Denysenko, D; Grzywa, M; Volkmer, D

2017-11-07

The synthesis and crystal structure of the mixed-valent perfluorinated metal-organic framework (Me 2 NH 2 )[CFA-13] (Coordination Framework Augsburg University-13), (Me 2 NH 2 )[CuCu(tfpc) 4 ] (H 2 -tfpc = 3,5-bis(trifluoromethyl)-1H-pyrazole-4-carboxylic acid) is described. The copper-containing MOF crystallizes in the monoclinic crystal system within the space group P2 1 /n (no. 14) and the unit cell parameters are as follows: a = 22.3887(19), b = 13.6888(8), c = 21.1804(13) Å, β = 90.495(3)°, V = 6491.0(8) Å 3 . (Me 2 NH 2 )[CFA-13] features a porous 3-D structure constructed from two types of secondary building units (SBUs). Besides novel trinuclear [Cu(pz) 4 ] - coordination units, the network also exhibits Cu(ii) paddle-wheel SBUs. (Me 2 NH 2 )[CFA-13] is fully characterized by single crystal X-ray diffraction, thermogravimetric analysis, variable temperature powder X-ray diffraction, IR spectroscopy, photoluminescence, gas sorption measurements and pulse chemisorption experiments. M[CFA-13] (M = K + , Cs + ) frameworks were prepared by postsynthetic exchange of interchannel dimethylammonium cations. Moreover, it was shown that CO molecules can be selectively bound at Cu(i) sites of [Cu(pz) 4 ] - units, whereas Cu(ii) paddle-wheel units bind selectively NH 3 molecules.

Crystallization and preliminary crystallographic analysis of l-asparaginase from Erwinia carotovora

Energy Technology Data Exchange (ETDEWEB)

Wikman, Linnea E. K. [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland); Krasotkina, Julya; Kuchumova, Anastasia; Sokolov, Nikolay N. [Institute for Biomedical Chemistry, Russian Academy of Medical Sciences, 559-B, 10 Pogodinskay St, Moscow 119121 (Russian Federation); Papageorgiou, Anastassios C., E-mail: tassos.papageorgiou@btk.fi [Turku Centre for Biotechnology, University of Turku and Åbo Akademi University, Turku 20521 (Finland)

2005-04-01

Er. carotovoral-asparaginase, a potential antileukaemic agent, has been crystallized. Crystals diffract to 2.6 Å using a rotating-anode source and belong to space group P2{sub 1}, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. Bacterial l-asparaginases have been used as therapeutic agents in the treatment of acute childhood lymphoblastic leukaemia for over 30 y. However, their use is limited owing to the glutaminase activity of the administered enzymes, which results in serious side effects. In contrast, l-asparaginase from Erwinia carotovora exhibits low glutaminase activity at physiological concentrations of l-asparagine and l-glutamine in the blood. Recombinant Er. carotovoral-asparaginase was crystallized in the presence of l-glutamate by the hanging-drop vapour-diffusion method using 10 mg ml{sup −1} purified enzyme, 16–18%(w/v) PEG 3350 and 0.2 M NaF. X-ray diffraction data were collected to 2.6 Å at 293 K using an in-house rotating-anode generator. The crystals belong to the monoclinic P2{sub 1} space group, with unit-cell parameters a = 78.0, b = 112.3, c = 78.7 Å, β = 101.9° and a homotetramer in the crystallographic asymmetric unit. A molecular-replacement solution has been found and refinement is currently in progress. The crystal structure may provide leads towards protein-engineering efforts aimed at safer asparaginase administration in leukaemia treatment.

Synthesis, Physico-chemical Characterization, Crystal Structure and Influence on Microbial and Tumor Cells of Some Co(II Complexes with 5,7-Dimethyl-1,2,4-triazolo[1,5-a]pyrimidine

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Luminiţa Măruţescu

2017-07-01

Full Text Available Three complexes, namely [Co(dmtp2(OH24][CoCl4] (1, [Co(dmtp2Cl2] (2 and [Co(dmtp2(OH24]Cl2∙2H2O (3 (dmtp: 5,7-dimethyl-1,2,4-triazolo[1,5-a]pyrimidine, were synthesized and characterized by spectral (IR, UV-Vis-NIR, and magnetic measurements at room temperature, as well as single crystal X-ray diffraction. Complex (1 crystallizes in monoclinic system (space group C2/c, complex (2 adopts an orthorhombic system (space group Pbca, and complex (3 crystallizes in triclinic system (space group P1. Various types of extended hydrogen bonds and π–π interactions provide a supramolecular architecture for all complexes. All species were evaluated for antimicrobial activity towards planktonic and biofilm-embedded microbial cells and influence on HEp-2 cell viability, cellular cycle and gene expression.

Enhanced Engraftment of a Very Low-Dose Cord Blood Unit in an Adult Haemopoietic Transplant by Addition of Six Mismatched Viable Cord Units

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Stephen J. Proctor

2010-01-01

, supported by six mismatched cord blood units (one unit per 10 kg recipient weight. No adverse reaction occurred following the infusion of mismatched units and engraftment of the suboptimal-dose matched unit occurred rapidly, with no molecular evidence of engraftment of mismatched cords. Early molecular remission of ALL was demonstrated using a novel PCR for a mitochondrial DNA mutation in the leukaemic clone. The cell dose of the matched cord was well below that recommended to engraft a 70 kg recipient. We suggest that a factor or factors in the mismatched cords enhanced/supported engraftment of the matched cord.

Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)

Science.gov (United States)

Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong

2015-12-01

New alkali metal zinc selenites, A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0) were prepared through hydrothermal reactions. Li2Zn3(SeO3)4·2H2O (1) crystallizes in the monoclinic space group P21/c with lattice parameters a=8.123(4), b=9.139(4), c=7.938(3) Å, β=112.838(9)°. Na2Zn3(SeO3)4·2H2O (2) crystallizes in the monoclinic space group C2/c with lattice parameters a=15.7940(18), b=6.5744(8), c=14.6787(17) Å, β=107.396(3)°. K2Zn3(SeO3)4 (3) crystallizes in the monoclinic space group C2/c with lattice parameters a=11.3584(12), b=8.6091(9), c=13.6816(14) Å, β=93.456(2)°. The anionic structures are composed of [Zn3O12]18- sheets, chains, and "isolated" units in compound 1, 2, 3, respectively, and trigonal pyramids SeO32-. The compounds were characterized by the solid state UV-vis-NIR diffuse reflectance spectroscopy, infrared spectra and thermogravimetric analysis.

Theoretical Study of the π-Bridge Influence with Different Units of Thiophene and Thiazole in Coumarin Dye-Sensitized Solar Cells

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Rody Soto-Rojo

2016-01-01

Full Text Available Eight coumarin derivative dyes were studied by varying the π-bridge size with different thiophene and thiazole units for their potential use in dye-sensitized solar cells (DSSC. Geometry optimization, the energy levels and electron density of the Highest Occupied Molecular Orbital and the Lowest Unoccupied Molecular Orbital, and ultraviolet-visible absorption spectra were calculated by Density Functional Theory (DFT and Time-Dependent-DFT. All molecular properties were analyzed to decide which dye was the most efficient. Furthermore, chemical reactivity parameters, such as chemical hardness, electrophilicity index, and electroaccepting power, were obtained and analyzed, whose values predicted the properties of the dyes in addition to the rest of the studied molecular properties. Our calculations allow us to qualitatively study dye molecules and choose the best for use in a DSSC. The effects of π-bridges based on thiophenes, thiazoles, and combinations of the two were reviewed; dyes with three units mainly of thiazole were chosen as the best photosensitizers for DSSC.

Thermal stability and phase transformation in fully indium oxide (InO{sub 1.5}) stabilized zirconia

Energy Technology Data Exchange (ETDEWEB)

Piva, R.H., E-mail: honorato.piva@ua.pt; Piva, D.H.; Morelli, M.R.

2017-01-15

Indium oxide (InO{sub 1.5}) stabilized zirconia (InSZ) is an attractive material as electrolyte, or electrode, in solid oxide fuel cells (SOFCs), and as corrosion resistant top coat in thermal barrier coatings. However, little is known about the phase stability of cubic InSZ at temperatures that simulate the conditions in an operating SOFC or turbine. This article provides an investigation of the phase stability and phase transformations in cubic InSZ after heat treatments at 800, 1000, and 1200 °C for periods up to 2000 h. The results revealed that cubic InSZ is not stable during annealing at 1000 and 1200 °C, owing to a fast destabilization of the initial cubic phase to tetragonal, and eventually to monoclinic (c → t → m). The c → t → m transition in InSZ is intimately associated with the indium volatilization. On the other hand, cubic InSZ remained stable for 2000 h at 800 °C, although the partial formation of the tetragonal phase was observed along with a 0.25% contraction in the unit cell volume of the cubic phase, caused by short-range ordering. These results demonstrate that technological applications of cubic InSZ are restricted to temperatures at which the volatilization of the InO{sub 1.5} stabilizer does not occur. - Highlights: •Phase stability of fully InO{sub 1.5} stabilized zirconia (cubic InSZ) was evaluated. •Cubic InSZ is instable at temperatures ≥ 1000 °C, owing to the cubic-to-tetragonal-to-monoclinic destabilization. •Cubic InSZ undergoes the cubic-to-tetragonal transformation at ~ 800 °C. •Owing to the low phase stability, applications of cubic InSZ in TBCs or SOFCs are restricted.

A sodium gadolinium phosphate with two different types of tunnel structure: Synthesis, crystal structure, and optical properties of Na3GdP2O8

International Nuclear Information System (INIS)

Fang, M.; Cheng, W.-D.; Zhang, H.; Zhao, D.; Zhang, W.-L.; Yang, S.-L.

2008-01-01

A sodium gadolinium phosphate crystal, Na 3 GdP 2 O 8 , has been synthesized by a high-temperature solution reaction, and it exhibits a new structural family of the alkali-metal-rare-earth phosphate system. Although many compounds with formula M 3 LnP 2 O 8 have been reported, but they were shown to be orthorhombic [R. Salmon, C. Parent, M. Vlasse, G. LeFlem, Mater. Res. Bull. 13 (1978) 439] rather than monoclinic as shown in this paper. Single-crystal X-ray diffraction analysis shows the structure to be monoclinic with space group C2/c and the cell parameters: a=27.55 (25), b=5.312 (4), c=13.935(11) A, β=91.30(1) o , and V=2038.80 A 3 , Z=4. Its structure features a three-dimensional GdP 2 O 8 3- anionic framework with two different types of interesting tunnels at where Na atoms are located by different manners. The framework is constructed by Gd polyhedra and isolated PO 4 tetrahedra. It is different from the structure of K 3 NdP 2 O 8 [R. Salmon, C. Parent, M. Vlasse, G. LeFlem, Mater. Res. Bull. 13 (1978) 439] with space group P2 1 /m that shows only one type of tunnel. The emission spectrum and the absorption spectrum of the compound have been investigated. Additionally, the calculations of band structure, density of states, dielectric constants, and refractive indexes have been also performed with the density functional theory method. The obtained results tend to support the experimental data. - Graphical abstract: Projection of the structure of Na 3 GdP 2 O 8 with a unit cell edge along the b-axis. The Na-O bonds are omitted for clarity

Relation Between the Cell Volume and the Cell Cycle Dynamics in Mammalian cell

International Nuclear Information System (INIS)

Magno, A.C.G.; Oliveira, I.L.; Hauck, J.V.S.

2016-01-01

The main goal of this work is to add and analyze an equation that represents the volume in a dynamical model of the mammalian cell cycle proposed by Gérard and Goldbeter (2011) [1]. The cell division occurs when the cyclinB/Cdkl complex is totally degraded (Tyson and Novak, 2011)[2] and it reaches a minimum value. At this point, the cell is divided into two newborn daughter cells and each one will contain the half of the cytoplasmic content of the mother cell. The equations of our base model are only valid if the cell volume, where the reactions occur, is constant. Whether the cell volume is not constant, that is, the rate of change of its volume with respect to time is explicitly taken into account in the mathematical model, then the equations of the original model are no longer valid. Therefore, every equations were modified from the mass conservation principle for considering a volume that changes with time. Through this approach, the cell volume affects all model variables. Two different dynamic simulation methods were accomplished: deterministic and stochastic. In the stochastic simulation, the volume affects every model's parameters which have molar unit, whereas in the deterministic one, it is incorporated into the differential equations. In deterministic simulation, the biochemical species may be in concentration units, while in stochastic simulation such species must be converted to number of molecules which are directly proportional to the cell volume. In an effort to understand the influence of the new equation a stability analysis was performed. This elucidates how the growth factor impacts the stability of the model's limit cycles. In conclusion, a more precise model, in comparison to the base model, was created for the cell cycle as it now takes into consideration the cell volume variation (paper)

Water-gas shift. An examination of Pt promoted MgO and tetragonal and monoclinic ZrO2 by in situ drifts

International Nuclear Information System (INIS)

Chenu, Emilie; Jacobs, Gary; Crawford, Adam C.; Keogh, Robert A.; Patterson, Patricia M.; Sparks, Dennis E.; Davis, Burtron H.

2005-01-01

In situ DRIFTS measurements on unpromoted and Pt promoted MgO and ZrO 2 (both tetragonal and monoclinic) indicate that at high H 2 O/CO ratios, where the reaction rate has been reported to be zero order in H 2 O and first order in CO, the mechanism involved in the catalysis of water-gas shift is likely a surface formate mechanism, in agreement with Shido and Iwasawa. Pt was found to catalyze the removal of surface carbonates and to facilitate the generation of active OH groups relative to the unpromoted catalyst. Comparison with Pt/ceria revealed that the OH groups involved in the catalysis of magnesia and zirconia may be those of the bridging variety which occur at defect sites. That is, water dissociated over vacancies to produce bridging OH groups, as observed by infrared spectroscopy. The existence of such an adsorbed species is implied in the zero reaction order for water, where kinetics suggests that the surface should be saturated by an adsorbed water species. The lower extent of vacancy formation for magnesia and zirconia-based materials in comparison with ceria could explain a lower surface population of active bridging OH groups. CO was used as a probe molecule of the reduced centers, as it reacts with bridging OH groups to generate surface formates, a proposed WGS intermediate, and the decomposition of which is proposed to be the rate-limiting step. The trends in formate intensity by CO adsorption and CO conversion in WGS catalytic testing both followed the order: Pt/ceria>Pt/m-zirconia>Pt/t-zirconia>Pt/magnesia. In all cases, a normal kinetic isotope effect was observed in switching from H 2 O to D 2 O, consistent with a link between the rate-limiting step and the decomposition of surface formates, as noted previously by Shido and Iwasawa for Rh/ceria, MgO, and ZnO

Crystallization, diffraction data collection and preliminary crystallographic analysis of DING protein from Pseudomonas fluorescens

International Nuclear Information System (INIS)

Moniot, Sebastien; Elias, Mikael; Kim, Donghyo; Scott, Ken; Chabriere, Eric

2007-01-01

Crystallization of DING protein from P. fluorescens is reported. A complete data set was collected to 1.43 Å resolution. PfluDING is a phosphate-binding protein expressed in Pseudomonas fluorescens. This protein is clearly distinct from the bacterial ABC transporter soluble phosphate-binding protein PstS and is more homologous to eukaryotic DING proteins. Interestingly, bacterial DING proteins have only been detected in certain Pseudomonas species. Although DING proteins seem to be ubiquitous in eukaryotes, they are systematically absent from eukaryotic genomic databases and thus are still quite mysterious and poorly characterized. PfluDING displays mitogenic activity towards human cells and binds various ligands such as inorganic phosphate, pyrophosphate, nucleotide triphosphates and cotinine. Here, the crystallization of PfluDING is reported in a monoclinic space group (P2 1 ), with typical unit-cell parameters a = 36.7, b = 123.7, c = 40.8 Å, α = 90, β = 116.7, γ = 90°. Preliminary crystallographic analysis reveals good diffraction quality for these crystals and a 1.43 Å resolution data set has been collected

Synthesis and X-ray examination of ternary molybdates, KAIn(MoO4)3 (A - Mg, Mn)

International Nuclear Information System (INIS)

Smirnyagina, N.N.; Khazheeva, Z.I.; Kozhevnikova, N.M.; Alekseev, F.P.; Mokhosoev, M.V.

1985-01-01

The interaction in ternary salt systems K 2 MoO 4 -AMoO 4 -In 2 (MoO 4 ) 3 is studied in the 200-1000 deg temperature range. The triangulation is performed. The formation of new ternary molybdates of the KAIn(MoO 4 ) 3 composition is established. They are investigated with the methods of differential thermal analysis and roentgenography. It is found that KMgIn(MoO 4 ) 3 and KMnIn(MoO 4 ) 3 compounds are isostructural and crystallize in monoclinic crystal system. Elementary cell parameters for KMgIn((MoO 4 ) 3 are a=9.753(7); b=9.282(6); c=13.583(9) A; β=94.1(1) deg; for KMnIn(MoO 4 ) 3 - a=9.80(2); b=9.28(1); c=13.64(2) A; β=94.7(1) A; cells of such dimensions contain four formula units of the above composition. Crystal densities calculated for KMgIn(MoO 4 ) 3 and KMnIn(MnO 4 ) 3 are 3.56 and 3.69 g/cm 3 , respectively

Resolution of the crystal structure of the deficient perovskite LaNiO2.5 from neutron powder diffraction data

International Nuclear Information System (INIS)

Alonso, J.A.; Martinez-Lope, M.J.

1996-01-01

The oxygen-deficient perovskite LaNiO 2.5 has been prepared by controlled reduction of LaNiO 3 with Zr metal. The XRD pattern could be indexed in a monoclinic unit-cell with dimensions a 0 xa 0 xa 0 (a 0 : lattice parameter of the ideal cubic perovskite). The indexing of the neutron powder diffraction pattern needed a doubled cell to account for the superstructure reflections originated by the oxygen vacancy ordering and the tilting of the Ni coordination polyhedra. The structure was solved and refined from the neutron powder data. The oxygen vacancies are ordered in such a way that square planar NiO 4 and NiO 6 octahedra alternate in the ab plane along the [110] direction. Both kinds of Ni polyhedra are fairly distorted and tilted in order to optimize the La-O distances, giving rise to a highly strained structure of metastable character. In fact, the compound readily takes oxygen, above 175 C in air, to give the much more stable LaNiO 3 perovskite. (orig.)

Transfusão de concentrado de hemácias na unidade de terapia intensiva Red blood cells transfusion in intensive care unit

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Solange Emanuelle Volpato

2009-12-01

Full Text Available INTRODUÇÃO: A anemia é um problema comum na admissão dos pacientes nas unidades de terapia intensiva, sendo a prática de transfusão de concentrado de hemácias uma terapêutica freqüente. As causas de anemia em pacientes críticos que realizam transfusão de concentrado de hemácias são várias: perda aguda de sangue após trauma, hemorragia gastrointestinal, cirurgia, dentre outras. Atualmente, poucos estudos são disponibilizados sobre o uso de hemocomponentes em pacientes sob cuidados intensivos. Embora as transfusões sangüíneas sejam freqüentes em unidades de terapia intensiva, os critérios de manejo otimizados não são claramente definidos, não existindo, inclusive, guidelines específicos. OBJETIVOS: Analisar as indicações clínicas do uso do concentrado hemácia na unidade de terapia intensiva. MÉTODOS: Foram analisados os prontuários dos pacientes internados na unidade de terapia intensiva que realizaram transfusão de concentrado de hemácias no período de 1º de janeiro de 2005 a 31 de dezembro de 2005. O trabalho foi aceito pelo Comitê de Ética em Pesquisa da Universidade do Sul de Santa Catarina (UNISUL. RESULTADOS: A taxa de transfusão foi de 19,33%, tendo predomínio do gênero masculino. Prevalência de paciente com idade superior ou igual a 60 anos. A taxa de óbitos nos pacientes transfundidos com concentrado de hemácias foi de 38,22%. O critério de indicação de transfusão mais freqüente foi por baixa concentração de hemoglobina (78% com média da hemoglobina pré-transfusional de 8,11g/dl. CONCLUSÕES: Os diagnósticos pré-transfusão mais frequentes são politrauma e sepse/choque séptico. Baixa concentração de hemoglobina é o principal critério clínico com média pré-transfusional de 8,11g/dl.BACKGROUND: The anemia is a common problem upon admission of the patients in the intensive care unit being the red blood cell transfusion a frequent therapeutic. The causes of anemia in critical

Zirconia coated titanium for implants and their interactions with osteoblast cells

International Nuclear Information System (INIS)

Kaluđerović, Milena R.; Schreckenbach, Joachim P.; Graf, Hans-Ludwig

2014-01-01

The anodic plasma-electrochemical oxidation in aqueous electrolytes of Zr(SO 4 ) 2 was used to prepare new zirconia/titania-based surfaces M1 (Ti, Zr and O: 7–10, 22–27 and 65–69 at.%) and M2 (Ti, Zr and O: 11–13, 20–23 and 64–69 at.%). The chemical composition and the microstructure of these coatings were characterized by surface and solid state techniques such as scanning electron microscopy, electron probe microanalysis, Raman spectroscopy and X-ray diffraction. These mixed oxides of ZrO 2 /TiO 2 surfaces consist up to 84% (m/m) of ZrO 2 and 16% (m/m) of TiO 2 . Monoclinic zirconia was detected as the dominant microcrystalline phase. In vitro studies were conducted on primary human osteoblast cells. MTT and DAPI assays were used for assessment on cell proliferation. Immunohistochemical analyses of morphology, cell cluster formation and expression of bone sialoprotein (BSP) and osteocalcin (OC) were performed. Novel surfaces M1 and M2 induced proliferation and expression of OC and BSP similarly to Ticer, used in clinical practice. Furthermore, the presence of zirconia on titanium surface has a higher beneficial effect on the osteoblast morphological changes and cell cluster formation. - Highlights: • Surfaces M1 and M2 (up to 84% (m/m) ZrO 2 and 16% (m/m) TiO 2 ) were prepared. • Novel materials promote proliferation of human osteoblasts similarly to Ticer. • Morphological changes and cell cluster formation are induced faster on M1 and M2. • Higher expression of OC and BSP is caused by M1 and M2. • M1 and M2 may influence the rate of bone formation

Pressure-induced phase transitions of multiferroic BiFeO3

International Nuclear Information System (INIS)

Zhang Xiaoli; Dong Juncai; Liu Jing; Chen Dongliang; Wu Ye; Zhang Qian; Wu Xiang; Wu Ziyu

2013-01-01

Pressure-induced phase transitions of multiferroic BiFeO 3 have been investigated using synchrotron radiation X-ray diffraction with diamond anvil cell technique at room temperature. Present experimental data clearly show that rhombohedral (R3c) phase of BiFeO 3 first transforms to monoclinic (C2/m) phase at 7 GPa, then to orthorhombic (Pnma) phase at 11 GPa, which is consistent with recent theoretical ab initio calculation. However, we observe another peak at 2θ=7° in the pressure range of 5-7 GPa that has not been reported previously. Further analysis reveals that this reflection peak is attributed to the orthorhombic (Pbam) phase, indicating the coexistence of monoclinic phase with orthorhombic phase in low pressure range. (authors)

HTR-PROTEUS benchmark calculations. Pt. 1. Unit cell results LEUPRO-1 and LEUPRO-2

International Nuclear Information System (INIS)

Hogenbirk, A.; Stad, R.C.L. van der; Janssen, A.J.; Klippel, H.T.; Kuijper, J.C.

1995-09-01

In the framework of the IAEA Co-ordinated Research Programme (CRP) on 'Validation of Safety Related Physics Calculations for Low-Enriched (LEU) HTGRs' calculational benchmarks are performed on the basis of LEU-HTR pebble-bed critical experiments carried out in the PROTEUS facility at PSI, Switzerland. Of special interest is the treatment of the double heterogeneity of the fuel and the spherical fuel elements of these pebble bed core configurations. Also of interest is the proper calculation of the safety related physics parameters like the effect of water ingress and control rod worth. This document describes the ECN results of the LEUPRO-1 and LEUPRO-2 unitcell calculations performed with the codes WIMS-E, SCALE-4 and MCNP4A. Results of the LEUPRO-1 unit cell with 20% water ingress in the void is also reported for both the single and the double heterogeneous case. Emphasis is put on the intercomparison of the results obtained by the deterministic codes WIMS-E and SCALE-4, and the Monte Carlo code MCNP4A. The LEUPRO whole core calculations will be reported later. (orig.)

Fuel Cell Demonstration Program

Energy Technology Data Exchange (ETDEWEB)

Gerald Brun

2006-09-15

In an effort to promote clean energy projects and aid in the commercialization of new fuel cell technologies the Long Island Power Authority (LIPA) initiated a Fuel Cell Demonstration Program in 1999 with six month deployments of Proton Exchange Membrane (PEM) non-commercial Beta model systems at partnering sites throughout Long Island. These projects facilitated significant developments in the technology, providing operating experience that allowed the manufacturer to produce fuel cells that were half the size of the Beta units and suitable for outdoor installations. In 2001, LIPA embarked on a large-scale effort to identify and develop measures that could improve the reliability and performance of future fuel cell technologies for electric utility applications and the concept to establish a fuel cell farm (Farm) of 75 units was developed. By the end of October of 2001, 75 Lorax 2.0 fuel cells had been installed at the West Babylon substation on Long Island, making it the first fuel cell demonstration of its kind and size anywhere in the world at the time. Designed to help LIPA study the feasibility of using fuel cells to operate in parallel with LIPA's electric grid system, the Farm operated 120 fuel cells over its lifetime of over 3 years including 3 generations of Plug Power fuel cells (Lorax 2.0, Lorax 3.0, Lorax 4.5). Of these 120 fuel cells, 20 Lorax 3.0 units operated under this Award from June 2002 to September 2004. In parallel with the operation of the Farm, LIPA recruited government and commercial/industrial customers to demonstrate fuel cells as on-site distributed generation. From December 2002 to February 2005, 17 fuel cells were tested and monitored at various customer sites throughout Long Island. The 37 fuel cells operated under this Award produced a total of 712,635 kWh. As fuel cell technology became more mature, performance improvements included a 1% increase in system efficiency. Including equipment, design, fuel, maintenance

A hybrid material based on [Mo6Br14]2- inorganic cluster units and [BEDO-TTF]+ organic monocationic radicals: Synthesis, structure and properties of (BEDO-TTF)2Mo6Br14(PhCN)4

International Nuclear Information System (INIS)

Kirakci, Kaplan; Hosoda, Hidemasa; Cordier, Stephane; Perrin, Christiane; Saito, Gunzi

2006-01-01

The first charge transfer salt based on non- dimerized [BEDO-TTF] + monocationic radical (BEDO-TTF=bis(ethylenedioxy)tetrathiafulvalene) associated with [Mo 6 Br 14 ] 2- cluster anions has been synthesized by conventional electro-oxidation and characterized by single crystal X-ray diffraction, UV-VIS-NIR absorption and magnetic susceptibility measurements. (BEDO-TTF) 2 Mo 6 Br 14 (PhCN) 4 crystallizes in the monoclinic system, space group P2 1 /n, a=10.414(4)A, b=21.711(7)A, c=15.958(5)A, β=93.65(3) o , V=3601(2)A 3 , Z=2, R 1 =0.0578, wR 2 =0.0731. The structure of this hybrid compound is built up from a [BEDO-TTF] + and PhCN (benzonitrile) organic framework in which are hosted the [Mo 6 Br 14 ] 2- inorganic cluster units. It results in non- dimerized [BEDO-TTF] + cations that exhibit a paramagnetic behavior characteristic of one unpaired electron

3D printing facilitated scaffold-free tissue unit fabrication

International Nuclear Information System (INIS)

Tan, Yu; Richards, Dylan J; Mei, Ying; Trusk, Thomas C; Visconti, Richard P; Yost, Michael J; Drake, Christopher J; Argraves, William Scott; Markwald, Roger R; Kindy, Mark S

2014-01-01

Tissue spheroids hold great potential in tissue engineering as building blocks to assemble into functional tissues. To date, agarose molds have been extensively used to facilitate fusion process of tissue spheroids. As a molding material, agarose typically requires low temperature plates for gelation and/or heated dispenser units. Here, we proposed and developed an alginate-based, direct 3D mold-printing technology: 3D printing microdroplets of alginate solution into biocompatible, bio-inert alginate hydrogel molds for the fabrication of scaffold-free tissue engineering constructs. Specifically, we developed a 3D printing technology to deposit microdroplets of alginate solution on calcium containing substrates in a layer-by-layer fashion to prepare ring-shaped 3D hydrogel molds. Tissue spheroids composed of 50% endothelial cells and 50% smooth muscle cells were robotically placed into the 3D printed alginate molds using a 3D printer, and were found to rapidly fuse into toroid-shaped tissue units. Histological and immunofluorescence analysis indicated that the cells secreted collagen type I playing a critical role in promoting cell–cell adhesion, tissue formation and maturation. (paper)

Two-Dimensional Simulation of Mass Transfer in Unitized Regenerative Fuel Cells under Operation Mode Switching

Directory of Open Access Journals (Sweden)

Lulu Wang

2016-01-01

Full Text Available A two-dimensional, single-phase, isothermal, multicomponent, transient model is built to investigate the transport phenomena in unitized regenerative fuel cells (URFCs under the condition of switching from the fuel cell (FC mode to the water electrolysis (WE mode. The model is coupled with an electrochemical reaction. The proton exchange membrane (PEM is selected as the solid electrolyte of the URFC. The work is motivated by the need to elucidate the complex mass transfer and electrochemical process under operation mode switching in order to improve the performance of PEM URFC. A set of governing equations, including conservation of mass, momentum, species, and charge, are considered. These equations are solved by the finite element method. The simulation results indicate the distributions of hydrogen, oxygen, water mass fraction, and electrolyte potential response to the transient phenomena via saltation under operation mode switching. The hydrogen mass fraction gradients are smaller than the oxygen mass fraction gradients. The average mass fractions of the reactants (oxygen and hydrogen and product (water exhibit evident differences between each layer in the steady state of the FC mode. By contrast, the average mass fractions of the reactant (water and products (oxygen and hydrogen exhibit only slight differences between each layer in the steady state of the WE mode. Under either the FC mode or the WE mode, the duration of the transient state is only approximately 0.2 s.

Licensed pertussis vaccines in the United States. History and current state.

Science.gov (United States)

Klein, Nicola P

2014-01-01

The United States switched from whole cell to acellular pertussis vaccines in the 1990s following global concerns with the safety of the whole cell vaccines. Despite high levels of acellular pertussis vaccine coverage, the United States and other countries are experiencing large pertussis outbreaks. The aim of this article is to describe the historical context which led to acellular pertussis vaccine development, focusing on vaccines currently licensed in the US, and to review evidence that waning protection following licensed acellular pertussis vaccines have been significant factors in the widespread reappearance of pertussis.