Effects of dilute aqueous NaCl solution on caffeine aggregation

International Nuclear Information System (INIS)

Sharma, Bhanita; Paul, Sandip

2013-01-01

The effect of salt concentration on association properties of caffeine molecule was investigated by employing molecular dynamics simulations in isothermal-isobaric ensemble of eight caffeine molecules in pure water and three different salt (NaCl) concentrations, at 300 K temperature and 1 atm pressure. The concentration of caffeine was taken almost at the solubility limit. With increasing salt concentration, we observe enhancement of first peak height and appearance of a second peak in the caffeine-caffeine distribution function. Furthermore, our calculated solvent accessible area values and cluster structure analyses suggest formation of higher order caffeine cluster on addition of salt. The calculated hydrogen bond properties reveal that there is a modest decrease in the average number of water-caffeine hydrogen bonds on addition of NaCl salt. Also observed are: (i) decrease in probability of salt contact ion pair as well as decrease in the solvent separated ion pair formation with increasing salt concentration, (ii) a modest second shell collapse in the water structure, and (iii) dehydration of hydrophobic atomic sites of caffeine on addition of NaCl

The structures of binary compounds

CERN Document Server

Hafner, J; Jensen, WB; Majewski, JA; Mathis, K; Villars, P; Vogl, P; de Boer, FR

1990-01-01

- Up-to-date compilation of the experimental data on the structures of binary compounds by Villars and colleagues. - Coloured structure maps which order the compounds into their respective structural domains and present for the first time the local co-ordination polyhedra for the 150 most frequently occurring structure types, pedagogically very helpful and useful in the search for new materials with a required crystal structure. - Crystal co-ordination formulas: a flexible notation for the interpretation of solid-state structures by chemist Bill Jensen. - Recent important advances in unders

Morphological, Physiological, and Structural Responses of Two Species of Artemisia to NaCl Stress

Directory of Open Access Journals (Sweden)

Zhi-Yong Guan

2013-01-01

Full Text Available Effects of salt stress on Artemisia scoparia and A. vulgaris “Variegate” were examined. A. scoparia leaves became withered under NaCl treatment, whereas A. vulgaris “Variegate” leaves were not remarkably affected. Chlorophyll content decreased in both species, with a higher reduction in A. scoparia. Contents of proline, MDA, soluble carbohydrate, and Na+ increased in both species under salt stress, but A. vulgaris “Variegate” had higher level of proline and soluble carbohydrate and lower level of MDA and Na+. The ratios of K+/Na+, Ca2+/Na+, and Mg2+/Na+ in A. vulgaris “Variegate” under NaCl stress were higher. Moreover, A. vulgaris “Variegate” had higher transport selectivity of K+/Na+ from root to stem, stem to middle mature leaves, and upper newly developed leaves than A. scoparia under NaCl stress. A. vulgaris “Variegate” chloroplast maintained its morphological integrity under NaCl stress, whereas A. scoparia chloroplast lost integrity. The results indicated that A. scoparia is more sensitive to salt stress than A. vulgaris “Variegate.” Salt tolerance is mainly related to the ability of regulating osmotic pressure through the accumulation of soluble carbohydrates and proline, and the gradient distribution of K+ between roots and leaves was also contributed to osmotic pressure adjustment and improvement of plant salt tolerance.

The Salty Scrambled Egg: Detection of NaCl Toward CRL 2688

Science.gov (United States)

Highberger, J. L.; Thomson, K. J.; Young, P. A.; Arnett, D.; Ziurys, L. M.

2003-08-01

NaCl has been detected toward the circumstellar envelope of the post-AGB star CRL 2688 using the IRAM 30 m telescope, the first time this molecule has been identified in a source other than IRC +10216. The J=7-->6, 11-->10, 12-->11, and 18-->17 transitions of NaCl at 1, 2, and 3 mm have been observed, as well as the J=8-->7 line of the 37Cl isotopomer. The J=12-->11 line was also measured at the ARO 12 m telescope. An unsuccessful search was additionally conducted for AlCl toward CRL 2688, although in the process new transitions of NaCN were observed. Both NaCl and NaCN were found to be present in the AGB remnant wind, as suggested by their U-shaped line profiles, indicative of emission arising from an optically thin, extended shell-like source of radius ~10"-12". These data contrast with past results in IRC +10216, where the distribution of both molecules is confined to within a few arcseconds of the star. A high degree of excitation is required for the transitions observed for NaCl and NaCN; therefore, these two species likely arise in the region where the high-velocity outflow has collided with the remnant wind. Here the effects of shocks and clumping due to Rayleigh-Taylor instabilities have raised the densities and temperatures significantly. The shell source is thus likely to be clumpy and irregular. The chemistry producing the sodium compounds is consequently more complex than simple LTE formation. Abundances of NaCl and NaCN, relative to H2, are f~1.6×10-10 and ~5.2×10-9, respectively, while the upper limit to AlCl is f<2×10-9. These values differ substantially from those in IRC +10216, where AlCl has an abundance near 10-7. The NaCl observations additionally indicate a chlorine isotope ratio of 35Cl/37Cl=2.1+/-0.8 in CRL 2688, suggestive of s-process enhancement of chlorine 37.

Effect of NaCl and KCl on irradiated diploid yeast cells

International Nuclear Information System (INIS)

Amirtaev, K.G.; Lobachevskij, P.N.; Lyu Gvan Son

1984-01-01

Irradiated dipload yeast Saccharomyces cerevisiae kept in NaCl and KCl solutions died more readily than nonirradiated cells: the death rate was a functaon of radiation Jose and temperature of exposure. It was suggested that the radiation-induced injury to mass cell structures was responsible for the death rate. It was shown that the postirradiataon recovery of cells from radiation damages proceeded in KCl solution two-three times slower than mn water, and it was inhibited completely in NaCl solution

Crystallographic characterization of cement pastes hydrated with NaCl; Caracterizacao cristalografica de pastas de cimento hidratadas com NaCl

Energy Technology Data Exchange (ETDEWEB)

Melo, Carina Gabriela de Melo e; Martinelli, Antonio Eduardo; Melo, Dulce Maria Araujo; Melo, Marcus Antonio de Freitas; Melo, Vitor Rodrigo de Melo e [Universidade Federal do Rio Grande do Norte (UFRN), Natal, RN (Brazil)

2012-07-01

One of the major current challenges faced by oil companies is the exploration of pre salt basins. Salt layers deposited upon the evaporation of ocean water and continental separation are mainly formed by NaCl and isolate immense oil reservoirs. The mechanical stability and zonal isolation of oil wells that run through salt layers must be fulfilled by cement sheaths saturated with NaCl to assure chemical compatibility between cement and salt layer. The present study aimed at evaluating the effect of NaCl addition on the hydration of oil well cement slurries as well as identifying the nature of crystalline phases present in the hardened cement. To that end, cement slurries containing NaCl were mixed, hardened and characterized by X-ray diffraction. The results revealed that the presence of NaCl affects the formation of hydration products by the presence of Friedel's salt. The intensity of the corresponding peaks increase as the contents of NaCl in the slurry increase. High concentrations of NaCl in Portland slurries increase the setting time of cement and the presence of Friedel's salt decreases the strength of the hardened cement. (author)

Electronic structure of A15 compounds

International Nuclear Information System (INIS)

Pickett, W.E.

1980-01-01

For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

Structural and optical properties of a NaCl single crystal doped with CuO nanocrystals

International Nuclear Information System (INIS)

Addala, S.; Bouhdjer, L.; Halimi, O.; Boudine, B.; Sebais, M.; Chala, A.; Bouhdjar, A.

2013-01-01

A cupric oxide (CuO) nanocrystal-doped NaCl single crystal and a pure NaCl single crystal are grown by using the Czochralski (Cz) method. A number of techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray (EDX) analysis, Fourier transform infrared (FT-IR) spectroscopy, Raman spectroscopy, optical absorption in the UV—visible range, and photoluminescence (PL) spectroscopy are used to characterize the obtained NaCl and NaCl:CuO crystals. It is observed that the average radius of CuO crystallites in NaCl:CuO crystal is about 29.87 nm, as derived from the XRD data analysis. Moreover, FT-IR and Raman spectroscopy results confirm the existence of the monoclinic CuO phase in NaCl crystal. UV—visible absorption measurements indicate that the band gap of the NaCl:CuO crystal is 434 nm (2.85 eV), and it shows a significant amount of blue-shift (ΔE g = 1 eV) in the band gap energy of CuO, which is due to the quantum confinement effect exerted by the CuO nanocrystals. The PL spectrum of the NaCl:CuO shows a broad emission band centred at around 438 nm, which is consistent with the absorption measurement. (interdisciplinary physics and related areas of science and technology)

Diffusion of calcium in pure and doped NaCl; Diffusion du calcium dans NaCl pur et dope

Energy Technology Data Exchange (ETDEWEB)

Slifkin, L; Brebec, G [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1969-07-01

We have determined, by diffusion experiments of Ca in pure and doped NaCl, the activation energy for the calcium jumps and the binding energy between calcium ion and vacancy. (authors) [French] Nous avons determine, par des mesures de diffusion du Ca dans NaCl pur et NaCl dope avec CaCl{sub 2}, l'energie d'activation relative aux sauts du calcium et l'energie de liaison lacune-calcium. (auteurs)

Ab initio interionic potentials for NaCl by multiple lattice inversion

International Nuclear Information System (INIS)

Zhang Shuo; Chen Nanxian

2002-01-01

Based on the Chen-Moebius lattice inversion and a series of pseudopotential total-energy curves, a different method is presented to derive the ab initio interionic pair potentials for B1-type ionic crystals. Comparing with the experimental data, the static properties of B1- and B2-type NaCl are well reproduced by the interionic potentials. Moreover, the phase stability of B1-NaCl has been described by the energy minimizations from the global deformed and disturbed states. The molecular-dynamics simulations for the molten NaCl indicate that the calculated mean-square displacements, radial distribution function, and diffusion coefficients gain good agreements with the experimental results. It can be concluded that the inversion pair potentials are valid over a wide range of interionic separations for describing the structural properties of B1-type ionic crystals

Effect of the partial NaCl substitution by other chloride salts on the volatile profile during the ripening of dry-cured lacón

Directory of Open Access Journals (Sweden)

Domínguez, R.

2016-06-01

Full Text Available The influence of three salting treatments (treatment II: 50% NaCl-50% KCl; III: 45% NaCl-25% KCl-20% CaCl2-10% MgCl2; IV: 30% NaCl-50% KCl-15% CaCl2-5% MgCl2 on the formation of volatile compounds throughout the process was studied and compared to those of a control “lacón” (treatment I: 100% NaCl. There was an intense formation of volatile compounds throughout the processing, particularly during the dry-ripening stage. The most abundant chemical family in all the formulations, in the final product was hydrocarbons followed by aldehydes. The total volatile compound release was more intense in the control “lacóns” (1164 AU_106·g-1dry matter than in “lacóns” from formulations II, III and IV (817-891 AUx106·g-1dry matter. The “lacóns” from formulation I showed the highest amounts of aldehydes. The “lacóns” from formulations I and II presented the highest amounts of hydrocarbons. The main conclusion is that the replacement of NaCl produces changes in the volatile profile and could be affect the aroma of “lacón”.Se estudió la influencia de tres tratamientos de salado (tratamiento II: 50 % NaCl-50 % KCl; III: 45 % NaCl-25 % KCl-20 % CaCl2-10 % MgCl2; IV: 30 % NaCl-50 % KCl-15 % CaCl2-5 % MgCl2 en la formación de compuestos volátiles durante la elaboración de lacón, en comparación con un control (tratamiento I: 100 % NaCl. Hubo una intensa formación de compuestos volátiles durante el procesado, principalmente durante la fase de secado-maduración. La familia química más abundante en el producto final fueron los hidrocarbonos, seguidos por los aldehídos. La liberación de volátiles fue más intensa en los lacones control (1164 AU_106·g-1 materia seca que en los otros lacones (817-891 AUx106· g-1 materia seca. Los lacones de la formulación I mostraron las mayores cantidades de aldehídos, y los lacones de las formulaciones I y II presentaron los mayores contenidos de hidrocarburos. La principal conclusi

Structure of inorganic phosphorus-nitrogen tetrahedral compounds

International Nuclear Information System (INIS)

Vitola, A.; Ronis, J.; Avotins, V.; Millers, T.

1997-01-01

The structure analysis of phosphorus-nitrogen compounds has shown the possibility of the P(O,N) 4 tetrahedra to form various kinds of structures. The wide spectrum of the properties determined by the diversity of structures marks the considerable promise to the future application of phosphorus-nitrogen compounds

Kinetin Reversal of NaCl Effects

Science.gov (United States)

Katz, Adriana; Dehan, Klara; Itai, Chanan

1978-01-01

Leaf discs of Nicotiana rustica L. were floated on NaCl in the presence of kinetin or abscisic acid. On the 5th day 14CO2 fixation, [3H]leucine incorporation, stomatal conductance, and chlorophyll content were determined. Kinetin either partially or completely reversed the inhibitory effects of NaCl while ABA had no effect. PMID:16660618

The effect of oxygen impurity on the electronic and optical properties of calcium, strontium and barium chalcogenide compounds

International Nuclear Information System (INIS)

Dadsetani, M.; Beiranvand, R.

2010-01-01

Electronic and optical properties of calcium, strontium and barium chalcogenide compounds in NaCl structure are studied using the band structure results obtained through the full potential linearized augmented palne wave method. Different linear relationships are observed between theoretical band gap and 1/a 2 (where a is lattice constant) for calcium, strontium and barium chalcogenide compounds with and without oxygen, respectively. An abnormal behavior of electronic and optical properties are found for compounds containing oxygen. These effects are ascribed to the special properties of Ca-O, Sr-O and Ba-O bonds, which are different from chemical bonds between Ca, Sr and Ba and other chalcogen atoms.

Combined Effects of Boron and NaCl on Wheat Seedlings

Directory of Open Access Journals (Sweden)

ZHEN Mei-nan

2015-08-01

Full Text Available To investigate the combined effects of boron(Band NaCl on the growth of wheat, a pot experiment was conducted using wheat (Triticum aestivum Linn.seedlings. Boron concentrations of culture medium were set as 0, 50 mg·kg-1 and 100 mg·kg-1, and NaCl concentrations were 0, 1 g·kg-1 and 2 g·kg-1. The results showed that both boron and NaCl could significantly inhibit wheat growth. At 50 mg B·kg-1, NaCl aggravated growth inhibition caused by boron. At 100 mg B·kg-1, however, NaCl alleviated the inhibition caused by boron. The combined stress of boron and NaCl significantly increased the root to shoot ratio of wheat. NaCl inhibited the uptake of boron by wheat. It suggests that under severe boron stress, NaCl is able to alleviate boron toxicity in wheat by increasing root to shoot ratio and reducing boron uptake.

Electron scattering in graphene with adsorbed NaCl nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Drabińska, Aneta, E-mail: Aneta.Drabinska@fuw.edu.pl; Kaźmierczak, Piotr; Bożek, Rafał; Karpierz, Ewelina; Wysmołek, Andrzej; Kamińska, Maria [Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland); Wołoś, Agnieszka [Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland); Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw (Poland); Pasternak, Iwona; Strupiński, Włodek [Institute of Electronic Materials Technology, Wólczyńska 133, 01-919 Warsaw (Poland); Krajewska, Aleksandra [Institute of Electronic Materials Technology, Wólczyńska 133, 01-919 Warsaw (Poland); Institute of Optoelectronics, Military University of Technology, Kaliskiego 2, 00-908 Warsaw (Poland)

2015-01-07

In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The main inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D′ bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D′, and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer.

Electron scattering in graphene with adsorbed NaCl nanoparticles

International Nuclear Information System (INIS)

Drabińska, Aneta; Kaźmierczak, Piotr; Bożek, Rafał; Karpierz, Ewelina; Wysmołek, Andrzej; Kamińska, Maria; Wołoś, Agnieszka; Pasternak, Iwona; Strupiński, Włodek; Krajewska, Aleksandra

2015-01-01

In this work, the results of contactless magnetoconductance and Raman spectroscopy measurements performed for a graphene sample after its immersion in NaCl solution were presented. The properties of the immersed sample were compared with those of a non-immersed reference sample. Atomic force microscopy and electron spin resonance experiments confirmed the deposition of NaCl nanoparticles on the graphene surface. A weak localization signal observed using contactless magnetoconductance showed the reduction of the coherence length after NaCl treatment of graphene. Temperature dependence of the coherence length indicated a change from ballistic to diffusive regime in electron transport after NaCl treatment. The main inelastic scattering process was of the electron-electron type but the major reason for the reduction of the coherence length at low temperatures was additional, temperature independent, inelastic scattering. We associate it with spin flip scattering, caused by NaCl nanoparticles present on the graphene surface. Raman spectroscopy showed an increase in the D and D′ bands intensities for graphene after its immersion in NaCl solution. An analysis of the D, D′, and G bands intensities proved that this additional scattering is related to the decoration of vacancies and grain boundaries with NaCl nanoparticles, as well as generation of new on-site defects as a result of the decoration of the graphene surface with NaCl nanoparticles. The observed energy shifts of 2D and G bands indicated that NaCl deposition on the graphene surface did not change carrier concentration, but reduced compressive biaxial strain in the graphene layer

AFM of metallic nano-particles and nano-structures in heavily irradiated NaCl

NARCIS (Netherlands)

Gaynutdinov, R; Vainshtein, DI; Hak, SJ; Tolstikhina, A; Den Hartog, HW

2003-01-01

AFM investigations are reported for heavily, electron irradiated NaCl crystals in ultra high vacuum (UHV) in the non-contact mode-with an UHV AFM/STM Omicron system. To avoid chemical reactions between the radiolytic Na and oxygen and water, the irradiated samples were cleaved and prepared for the

Secretory NaCl and volume flow in renal tubules.

Science.gov (United States)

Beyenbach, K W

1986-05-01

This review attempts to give a retrospective survey of the available evidence concerning the secretion of NaCl and fluid in renal tubules of the vertebrate kidney. In the absence of glomerular filtration, epithelial secretory mechanisms, which to this date have not been elucidated, are responsible for the renal excretion of NaCl and water in aglomerular fish. However, proximal tubules isolated from glomerular fish kidneys of the flounder, killifish, and the shark also have the capacity to secrete NaCl and fluid. In shark proximal tubules, fluid secretion appears to be driven via secondary active transport of Cl. In another marine vertebrate, the sea snake, secretion of Na (presumably NaCl) and fluid is observed in freshwater-adapted and water-loaded animals. Proximal tubules of mammals can be made to secrete NaCl in vitro together with secretion of aryl acids. An epithelial cell line derived from dog kidney exhibits secondary active secretion of Cl when stimulated with catecholamines. Tubular secretion of NaCl and fluid may serve a variety of renal functions, all of which are considered here. The occurrence of NaCl and fluid secretion in glomerular proximal tubules of teleosts, elasmobranchs, and reptiles and in mammalian renal tissue cultures suggests that the genetic potential for NaCl secretion is present in every vertebrate kidney.

Hygroscopic properties of internally mixed particles composed of NaCl and water-soluble organic acids.

Science.gov (United States)

Ghorai, Suman; Wang, Bingbing; Tivanski, Alexei; Laskin, Alexander

2014-02-18

Atmospheric aging of naturally emitted marine aerosol often leads to formation of internally mixed particles composed of sea salts and water-soluble organic compounds of anthropogenic origin. Mixing of sea salt and organic components has profound effects on the evolving chemical composition and hygroscopic properties of the resulted particles, which are poorly understood. Here, we have studied chemical composition and hygroscopic properties of laboratory generated NaCl particles mixed with malonic acid (MA) and glutaric acid (GA) at different molar ratios using micro-FTIR spectroscopy, atomic force microscopy, and X-ray elemental microanalysis. Hygroscopic properties of internally mixed NaCl and organic acid particles were distinctly different from pure components and varied significantly with the type and amount of organic compound present. Experimental results were in a good agreement with the AIM modeling calculations of gas/liquid/solid partitioning in studied systems. X-ray elemental microanalysis of particles showed that Cl/Na ratio decreased with increasing organic acid component in the particles with MA yielding lower ratios relative to GA. We attribute the depletion of chloride to the formation of sodium malonate and sodium glutarate salts resulted by HCl evaporation from dehydrating particles.

Study on the deterioration process of a chromium-free conversion coating on AZ91D magnesium alloy in NaCl solution

International Nuclear Information System (INIS)

Zhao Ming; Wu Shusen; An Ping; Luo Jirong

2006-01-01

The morphology of a chromium-free conversion coating for AZ91D magnesium alloy was observed with an Atomic Force Microscopy. The results showed the uniform conversion coating has a relatively smooth appearance with shallow valleys. The EDX results indicated that the compositions of the coating were mainly compounds of Mg, Al, Mn, P, Ca and O. The XRD result showed that the coating contained amorphous materials and a small quantity of crystalline compound. The pitting product of the coating in NaCl water solution mainly composed of Mg, Cl, Mn, P, Ca and O. The corrosion behavior of the samples in NaCl solution was also studied by electrochemical impedance spectroscopy (EIS), which was characterized by one capacitive loop and one inductive loop. Based upon study on both a mathematical model for Faradic admittance of coating in NaCl solution and EIS, it could be considered that the inductive loop was caused by the adsorption of Cl anion and the appearance of pitting corrosion. A degradation mechanism of the coating in NaCl solution is set forth: dissolution velocity of the Cl - adsorption regions of the coating is higher than those non-adsorption regions, for Cl - anions are selective adsorption at some regions of coating surface. When the adsorption regions of coating layer are penetrated by dissolution, the pitting comes into being. The degradation mechanism of conversion coating and the mathematical model are consistent with the EIS results, polarization measurement results and coating's corrosion test results

Supercooling of aqueous NaCl and KCl solutions under acoustic levitation.

Science.gov (United States)

Lü, Y J; Wei, B

2006-10-14

The supercooling capability of aqueous NaCl and KCl solutions is investigated at containerless state by using acoustic levitation method. The supercooling of water is obviously enhanced by the alkali metal ions and increases linearly with the augmentation of concentrations. Furthermore, the supercooling depends on the nature of ions and is 2-3 K larger for NaCl solution than that for KCl solution in the present concentration range: Molecular dynamics simulations are performed to reveal the intrinsic correlation between supercoolability and microstructure. The translational and orientational order parameters are applied to quantitatively demonstrate the effect of ionic concentration on the hydrogen-bond network and ice melting point. The disrupted hydrogen-bond structure determines essentially the concentration dependence of supercooling. On the other hand, the introduced acoustic pressure suppresses the increase of supercooling by promoting the growth and coalescence of microbubbles, the effective nucleation catalysts, in water. However, the dissolved ions can weaken this effect, and moreover the degree varies with the ion type. This results in the different supercoolability for NaCl and KCl solutions under the acoustic levitation conditions.

Reactions of metal oxides with molten NaPO3 + NaCl mixtures

International Nuclear Information System (INIS)

Kovarskaya, E.N.; Mityakhina, V.S.; Rodionov, Yu.I.; Silin, M.Yu.

1988-01-01

We consider the dissolution mechanism for iron (III), europium(III), and tin(IV) oxides in molten NaPO 3 + NaCl that are responsible for the peak solubilities. We chose Fe 2 O 3 as the basic material since this occurs in large amounts around damaged metal structures in rock salt mines in a proposed zone for storing vitrified radioactive wastes. Solubility measurement and paper chromatography show that Fe 2 O 3 dissolves in molten NaPO 3 + NaCl in air by reaction with the solvent to give double iron and sodium diphosphates and monophosphates in accordance with the initial solution-in-the-melt composition, the degree of equilibration, and the temperature. The elevated solubilities for initial NaCl contents close to 30 mole % are due to sodium triphosphates and tricyclophosphates present in these melts. Moessbauer spectroscopy confirms that double iron, europium and tin diphosphates and monophosphates containing sodium occur in these chloride-polyphosphate melts

Densities of L-Glutamic Acid HCl Drug in Aqueous NaCl and KCl Solutions at Different Temperatures

Science.gov (United States)

Ryshetti, Suresh; Raghuram, Noothi; Rani, Emmadi Jayanthi; Tangeda, Savitha Jyostna

2016-04-01

Densities (ρ ) of (0.01 to 0.07) {mol}{\\cdot } {kg}^{-1} L-Glutamic acid HCl (L-HCl) drug in water, and in aqueous NaCl and KCl (0.5 and 1.0) {mol}{\\cdot } {kg}^{-1} solutions have been reported as a function of temperature at T = (298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure. The accurate density (ρ ) values are used to estimate the various parameters such as the apparent molar volume (V_{2,{\\upphi }}), the partial molar volume (V2^{∞}), the isobaric thermal expansion coefficient (α 2), the partial molar expansion (E2^{∞}), and Hepler's constant (partial 2V2^{∞}/partial T2)P. The Cosphere overlap model is used to understand the solute-solvent interactions in a ternary mixture (L-HCl drug + NaCl or KCl + water). Hepler's constant (partial 2V2^{∞}/partial T2)_P is utilized to interpret the structure-making or -breaking ability of L-HCl drug in aqueous NaCl and KCl solutions, and the results are inferred that L-HCl drug acts as a structure maker, i.e., kosmotrope in aqueous NaCl solutions and performs as a structure breaker, i.e., chaotrope in aqueous KCl solutions.

Structural studies of novel coordination compounds run in the Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences

International Nuclear Information System (INIS)

Antipin, M.Yu.; Starikova, Z.A.; Yanovskij, A.I.; Dolgushin, F.M.; Lysenko, K.A.; Khrustalev, V.N.; Vorontsov, I.I.; Korlyukov, A.A.; Andreev, G.B.; Neretin, I.S.

2001-01-01

The results of the investigation into structural chemistry of coordination compounds taking place in the X-ray Laboratory of the Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences are given. The review gives an idea on the tendencies to structural researches of complexes of varying categories of coordination compounds, among which are lithium, strontium, cadmium compounds, rare earth compounds, transuranium compounds, transition element compounds, carboranes, fullerenes. An attempt was made to prove the structure and reveal the novel structural and crystallochemical regularities in the studied series of relative compounds. The outlooks for the following progress of studies on this field are determined [ru

The effect of fatty acid surfactants on the uptake of nitric acid to deliquesced NaCl aerosol

Directory of Open Access Journals (Sweden)

M. Ammann

2008-09-01

Full Text Available Surface active organic compounds have been observed in marine boundary layer aerosol. Here, we investigate the effect such surfactants have on the uptake of nitric acid (HNO₃, an important removal reaction of nitrogen oxides in the marine boundary layer. The uptake of gaseous HNO₃ on deliquesced NaCl aerosol was measured in a flow reactor using HNO₃ labelled with the short-lived radioactive isotope ¹³N. The uptake coefficient γ on pure deliquesced NaCl aerosol was γ=0.5±0.2 at 60% relative humidity and 30 ppb HNO₃(g. The uptake coefficient was reduced by a factor of 5–50 when the aerosol was coated with saturated linear fatty acids with carbon chain lengths of 18 and 15 atoms in monolayer quantities. In contrast, neither shorter saturated linear fatty acids with 12 and 9 carbon atoms, nor coatings with the unsaturated oleic acid (C18, cis-double bond had a detectable effect on the rate of HNO₃ uptake. It is concluded that it is the structure of the monolayers formed, which determines their resistance towards HNO₃ uptake. Fatty acids (C18 and C15, which form a highly ordered film in the so-called liquid condensed state, represent a significant barrier towards HNO₃ uptake, while monolayers of shorter-chain fatty acids (C9, C12 and of the unsaturated oleic acid form a less ordered film in the liquid expanded state and do not hinder the uptake. Similarly, high contents of humic acids in the aerosol, a structurally inhomogeneous, quite water soluble mixture of oxidised high molecular weight organic compounds did not affect HNO₃ uptake. As surfactant films on naturally occurring aerosol are expected to be less structured due to their chemical inhomogeneity, it is likely that their inhibitory effect on HNO₃ uptake is smaller than that observed here for the C15 and C18 fatty acid monolayers.

Structure and properties of intermetallic ternary rare earth compounds

International Nuclear Information System (INIS)

Casper, Frederick

2008-01-01

The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

Structure and properties of intermetallic ternary rare earth compounds

Energy Technology Data Exchange (ETDEWEB)

Casper, Frederick

2008-12-17

The so called material science is an always growing field in modern research. For the development of new materials not only the experimental characterization but also theoretical calculation of the electronic structure plays an important role. A class of compounds that has attracted a great deal of attention in recent years is known as REME compounds. These compounds are often referred to with RE designating rare earth, actinide or an element from group 1-4, M representing a late transition metal from groups 8-12, and E belonging to groups 13-15. There are more than 2000 compounds with 1:1:1 stoichiometry belonging to this class of compounds and they offer a broad variety of different structure types. Although many REME compounds are know to exist, mainly only structure and magnetism has been determined for these compounds. In particular, in the field of electronic and transport properties relatively few efforts have been made. The main focus in this study is on compounds crystallizing in MgAgAs and LiGaGe structure. Both structures can only be found among 18 valence electron compounds. The f electrons are localized and therefor not count as valence electrons. A special focus here was also on the magnetoresistance effects and spintronic properties found among the REME compounds. An examination of the following compounds was made: GdAuE (E=In,Cd,Mg), GdPdSb, GdNiSb, REAuSn (RE=Gd,Er,Tm) and RENiBi (RE=Pr,Sm,Gd-Tm,Lu). The experimental results were compared with theoretic band structure calculations. The first half metallic ferromagnet with LiGaGe structure (GdPdSb) was found. All semiconducting REME compounds with MgAgAs structure show giant magnetoresistance (GMR) at low temperatures. The GMR is related to a metal-insulator transition, and the value of the GMR depends on the value of the spin-orbit coupling. Inhomogeneous DyNiBi samples show a small positive MR at low temperature that depends on the amount of metallic impurities. At higher fields the samples show a

Sub micrometric fibrillar structures of codoped poly aniline obtained by co-oxidation using the NaCl O/ammonium peroxydisulfate system: synthesis and characterization

Energy Technology Data Exchange (ETDEWEB)

Osorio F, J. E.; Gomez Y, C.; Hernandez P, M. A.; Corea T, M. L., E-mail: josorio@ipn.mx [IPN, Escuela Superior de Ingenieria Quimica e Industrias Extractivas, U. P. Adolfo Lopez Mateos, Av. Instituto Politecnico Nacional s/n, Col. San Pedro Zacatenco, 07738 Mexico D. F. (Mexico)

2013-07-01

A mixture of ammonium peroxydisulfate and sodium hypochlorite (NaCl O) (co-oxi dating system) were used to obtain poly aniline (PANi) doped with HCl and camphorsulfonic acid (CsA) (co-doping). The effect of HCl/CsA ratio added during polymerization structure, morphology and electrical conductivity of the conducting polymer was investigated. When NaCl O is used, the polymerization rate is substantially increased and the morphology changes from micrometric granular to nano metric fibrillar. CsA was used as complementary dopant but also to improve the solubility of PANi in common solvents. However, results suggest that quinone-like heterocycles containing carbonyl radicals as well as phenazine-type aromatic rings might be impeding an efficient doping in detriment of the conductivity. For the characterization X-Ray diffraction analysis, UV visible spectroscopy and scanning electron microscopy were used. (Author)

Sub micrometric fibrillar structures of codoped poly aniline obtained by co-oxidation using the NaCl O/ammonium peroxydisulfate system: synthesis and characterization

International Nuclear Information System (INIS)

Osorio F, J. E.; Gomez Y, C.; Hernandez P, M. A.; Corea T, M. L.

2013-01-01

A mixture of ammonium peroxydisulfate and sodium hypochlorite (NaCl O) (co-oxi dating system) were used to obtain poly aniline (PANi) doped with HCl and camphorsulfonic acid (CsA) (co-doping). The effect of HCl/CsA ratio added during polymerization structure, morphology and electrical conductivity of the conducting polymer was investigated. When NaCl O is used, the polymerization rate is substantially increased and the morphology changes from micrometric granular to nano metric fibrillar. CsA was used as complementary dopant but also to improve the solubility of PANi in common solvents. However, results suggest that quinone-like heterocycles containing carbonyl radicals as well as phenazine-type aromatic rings might be impeding an efficient doping in detriment of the conductivity. For the characterization X-Ray diffraction analysis, UV visible spectroscopy and scanning electron microscopy were used. (Author)

Corrosion mitigation of J55 steel in 3.5% NaCl solution by a macrocyclic inhibitor

Energy Technology Data Exchange (ETDEWEB)

Singh, Ambrish [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation (Southwest Petroleum University), Chengdu, Sichuan 610500 (China); Department of Chemistry, LFTS, Lovely Professional University, Phagwara, Punjab 144402 (India); Lin, Yuanhua, E-mail: yhlin28@163.com [State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation (Southwest Petroleum University), Chengdu, Sichuan 610500 (China); Obot, I.B. [Centre of Research Excellence in Corrosion, Research Institute, King Fahd University of Petroleum and Minerals, Dhahran 31261 (Saudi Arabia); Ebenso, Eno E. [Department of Chemistry, School of Mathematical & Physical Sciences, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735 (South Africa); Material Science Innovation & Modelling (MaSIM) Focus Area, Faculty of Agriculture, Science and Technology, North-West University (Mafikeng Campus), Private Bag X2046, Mmabatho 2735 (South Africa); Ansari, K.R.; Quraishi, M.A. [Department of Applied Chemistry, Indian Institute of Technology, Banaras Hindu University, Varanasi 221005, Uttar Pradesh (India)

2015-11-30

Graphical abstract: SECM studies revealed decrease of steady current in the presence of inhibitor while it increased for 3.5% NaCl solution that acted as the conductor. - Highlights: • J55 steel protection in 3.5% NaCl solution saturated with CO{sub 2} by HPT. • Potentiodynamic polarization curves reveal that the actions of HPT are mixed type. • The adsorption of HPT obeys the Langmuir adsorption isotherm. • Scanning electrochemical microscopy is used to discuss the insulated and conductive surface. - Abstract: 1,2,4,7,9,10-Hexaazacyclo-pentadeca-10,15-dien-3,5,6,8-tetraone (HPT) a macrocyclic compound has been studied using electrochemical methods and scanning electrochemical microscopy (SECM) techniques. The R{sub ct} values increased and C{sub dl} values decreased with the increase in concentration of the inhibitor. The corrosion inhibition of J55 steel in 3.5 wt.% NaCl solution saturated with CO{sub 2} by polarization studies revealed that HPT acted as a mixed type inhibitor. The adsorption of HPT on the J55 steel surface obeyed the Langmuir adsorption isotherm. The thermodynamic parameters (K{sub ads}, ΔG°{sub ads}) were also computed and discussed.

Corrosion mitigation of J55 steel in 3.5% NaCl solution by a macrocyclic inhibitor

International Nuclear Information System (INIS)

Singh, Ambrish; Lin, Yuanhua; Obot, I.B.; Ebenso, Eno E.; Ansari, K.R.; Quraishi, M.A.

2015-01-01

Graphical abstract: SECM studies revealed decrease of steady current in the presence of inhibitor while it increased for 3.5% NaCl solution that acted as the conductor. - Highlights: • J55 steel protection in 3.5% NaCl solution saturated with CO 2 by HPT. • Potentiodynamic polarization curves reveal that the actions of HPT are mixed type. • The adsorption of HPT obeys the Langmuir adsorption isotherm. • Scanning electrochemical microscopy is used to discuss the insulated and conductive surface. - Abstract: 1,2,4,7,9,10-Hexaazacyclo-pentadeca-10,15-dien-3,5,6,8-tetraone (HPT) a macrocyclic compound has been studied using electrochemical methods and scanning electrochemical microscopy (SECM) techniques. The R ct values increased and C dl values decreased with the increase in concentration of the inhibitor. The corrosion inhibition of J55 steel in 3.5 wt.% NaCl solution saturated with CO 2 by polarization studies revealed that HPT acted as a mixed type inhibitor. The adsorption of HPT on the J55 steel surface obeyed the Langmuir adsorption isotherm. The thermodynamic parameters (K ads , ΔG° ads ) were also computed and discussed.

Heteroepitaxial strain in alkali halide thin films: KCl on NaCl

DEFF Research Database (Denmark)

Baker, J.; Lindgård, Per-Anker

1999-01-01

We have pet-formed Monte Carlo simulations of the properties of a NaCl (001) surface covered by full or partial layers of KCl, for coverages up to 5 monolayers (ML). A wide variety of structures of the film is found. For integer ML coverages we find the continuous, so-called floating mode rumple ...

NaCl salinity affects lateral root development in Plantago maritima

NARCIS (Netherlands)

Rubinigg, M; Wenisch, J; Elzenga, JTM; Stulen, [No Value

2004-01-01

Root growth and morphology were assessed weekly in hydroponically-grown seedlings of the halophyte Plantago maritima L. during exposure to 0, 50, 100 and 200 mM NaCl for 21 d. Relative growth rate was reduced by 25% at 200 mM NaCl. The lower NaCl treatments did not affect relative growth rates.

Measurement and modeling of CO2 solubility in NaCl brine and CO2–saturated NaCl brine density

DEFF Research Database (Denmark)

Yan, Wei; Huang, Shengli; Stenby, Erling Halfdan

2011-01-01

over climate change and energy security. This work is an experimental and modeling study of two fundamental properties in high pressure CO2–NaCl brine equilibrium, i.e., CO2 solubility in NaCl brine and CO2–saturated NaCl brine density. A literature review of the available data was presented first...

The release of stored energy in heavily irradiated NaCl explosive reactions

NARCIS (Netherlands)

Vainshtein, D.; Bemt, M. van den; Seinen, J.; Datema, H.C.; Hartog, H.W. den

1995-01-01

During irradiation of NaCl with ionizing radiation at moderate temperatures (50-150 degrees C) irregular structures of very fine Na and Cl nano-precipitates are formed. The increase of the temperature to a value between 50 and 250 degrees C might induce explosive reactions between radiolytic Na and

NaCl responsive taste cells in the mouse fungiform taste buds.

Science.gov (United States)

Yoshida, R; Horio, N; Murata, Y; Yasumatsu, K; Shigemura, N; Ninomiya, Y

2009-03-17

Previous studies have demonstrated that rodents' chorda tympani (CT) nerve fibers responding to NaCl can be classified according to their sensitivities to the epithelial sodium channel (ENaC) blocker amiloride into two groups: amiloride-sensitive (AS) and -insensitive (AI). The AS fibers were shown to respond specifically to NaCl, whereas AI fibers broadly respond to various electrolytes, including NaCl. These data suggest that salt taste transduction in taste cells may be composed of at least two different systems; AS and AI ones. To further address this issue, we investigated the responses to NaCl, KCl and HCl and the amiloride sensitivity of mouse fungiform papilla taste bud cells which are innervated by the CT nerve. Comparable with the CT data, the results indicated that 56 NaCl-responsive cells tested were classified into two groups; 25 cells ( approximately 44%) narrowly responded to NaCl and their NaCl response were inhibited by amiloride (AS cells), whereas the remaining 31 cells ( approximately 56%) responded not only to NaCl, but to KCl and/or HCl and showed no amiloride inhibition of NaCl responses (AI cells). Amiloride applied to the basolateral side of taste cells had no effect on NaCl responses in the AS and AI cells. Single cell reverse transcription-polymerase chain reaction (RT-PCR) experiments indicated that ENaC subunit mRNA was expressed in a subset of AS cells. These findings suggest that the mouse fungiform taste bud is composed of AS and AI cells that can transmit taste information differently to their corresponding types of CT fibers, and apical ENaCs may be involved in the NaCl responses of AS cells.

IRSL characteristics of NaCl and KCl relative to dosimeter

International Nuclear Information System (INIS)

Tanir, Guenes; Hicabi Boeluekdemir, M.; Catli, Serap; Tel, Eyyuep

2007-01-01

The aim of this work is to determine and compare the dosimetric properties of NaCl and KCl samples using infrared-stimulated luminescence (IRSL) technique. For a material to be used as dosimeter, both the IRSL temperature dependence and the radiation dose response have critical importance. In this work the IRSL characteristics from NaCl and KCl samples were experimentally investigated as a function of temperature and laboratory radiation doses. Dosimetric properties of NaCl and KCl samples were found significantly different. The IRSL signals displayed by NaCl were found to be more stable, reliable and agreeable than those of KCl

Effect of NaCl treatments on glucosinolate metabolism in broccoli sprouts*

Science.gov (United States)

Guo, Rong-fang; Yuan, Gao-feng; Wang, Qiao-mei

2013-01-01

To understand the regulation mechanism of NaCl on glucosinolate metabolism in broccoli sprouts, the germination rate, fresh weight, contents of glucosinolates and sulforaphane, as well as myrosinase activity of broccoli sprouts germinated under 0, 20, 40, 60, 80, and 100 mmol/L of NaCl were investigated in our experiment. The results showed that glucoerucin, glucobrassicin, and 4-hydroxy glucobrassicin in 7-d-old broccoli sprouts were significantly enhanced and the activity of myrosinase was inhibited by 100 mmol/L of NaCl. However, the total glucosinolate content in 7-d-old broccoli sprouts was markedly decreased although the fresh weight was significantly increased after treatment with NaCl at relatively low concentrations (20, 40, and 60 mmol/L). NaCl treatment at the concentration of 60 mmol/L for 5 d maintained higher biomass and comparatively higher content of glucosinolates in sprouts of broccoli with decreased myrosinase activity. A relatively high level of NaCl treatment (100 mmol/L) significantly increased the content of sulforaphane in 7-d-old broccoli sprouts compared with the control. These results indicate that broccoli sprouts grown under a suitable concentration of NaCl could be desirable for human nutrition. PMID:23365011

Curcuminoid Compounds Isolated from Curcuma domestica Val. as Corrosion Inhibitor Towards Carbon Steel in 1 % NaCl Solution

International Nuclear Information System (INIS)

Kandias, D.; Bundjali, B.; Wahyuningrum, D.

2011-01-01

The corrosion inhibitor of carbon steel in 1 % NaCl solution by curcuminoids has been studied at 27 degree Celsius using weight loss and electrochemical method. The determination of corrosion inhibition efficiency (% eff) utilising weight loss method at the concentration of 80 ppm showed the best result of 78.70 % for third isolated fraction. Further determination utilising Tafel method showed the following results: raw pure extract of curcuminoid gave 89.88 % at 50 ppm; the first isolated fraction gave 46.50 % at 80 ppm; the second isolated fraction gave 44.83 % at 30 ppm; and the third isolated fraction gave 92.44 % at 70 ppm. Based on the analysis of Tafel extrapolation curve, the raw pure extract and the third fraction of curcuminoid acted as anodic inhibitor, whereas the first and the second fraction performed as cathodic inhibitors. The evaluations of synergism parameter (S θ ) indicate that the enhancement in inhibition efficiency towards raw pure extract was caused by the presence of second and third fractions as cathodic and anodic inhibitors. The contribution of steric hindrance of methoxy groups in curcuminoid structure causes the decrease in curcuminoid activity to be adsorbed on the electrode (carbon steel) surface. (author)

NaCl stress-induced changes in the essential oil quality and abietane diterpene yield and composition in common sage

Directory of Open Access Journals (Sweden)

Taieb Tounekti

2015-09-01

Full Text Available Aim: The purpose of this study was to evaluate how increasing NaCl salinity in the medium can affects the essential oils (EOs composition and phenolic diterpene content and yield in leaves of Salvia officinalis L. The protective role of such compounds against NaCl stress was also argued with regard to some physiological characteristics of the plant (water and ionic relations as well as the leaf gas exchanges. Materials and Methods: Potted plants were exposed to increasing NaCl concentrations (0, 50, 75 and 100 mM for 4 weeks during July 2012. Replicates from each treatment were harvested after 0, 2, 3 and 4 weeks of adding salt to perform physiological measurements and biochemical analysis. Results: Sage EOs were rich in manool, viridiflorol, camphor, and borneol. Irrigation with a solution containing 100 mM NaCl for 4 weeks increased considerably 1.8-cineole, camphor and beta-thujone concentrations, whereas lower concentrations (50 and 75 mM had no effects. On the contrary, borneol and viridiflorol concentrations decreased significantly under the former treatment, while manool and total fatty acid concentrations were not affected. Leaf extracts contained also several diterpenes such as carnosic acid (CA, carnosol (CAR and 12- and #1054;-methoxy carnosic acid (MCA. The concentrations and total contents of CA and MCA increased after 3 weeks of irrigation with 75 or 100 mM NaCl. The 50 mM NaCl had no effect on these diterpenes. Our results suggest a protective role for CA against salinity stress. Conclusion: This study may provide ways to manipulate the concentration and yield of some phenolic diterpenes and EOs in sage. In fact soil salinity may favour a directional production of particular components of interest. [J Intercult Ethnopharmacol 2015; 4(3.000: 208-216

Polishing large NaCl windows on a continuous polisher

International Nuclear Information System (INIS)

Williamson, R.

1979-01-01

The Helios and Antares CO 2 fusion laser systems incorporate numerous large sodium chloride windows. These must be refinished periodically, making necessary a consistent and predictable polishing capability. A continuous polisher (or annular lap) which might at Kirtland's Developmental Optical Facility. Large NaCl windows had not been polished on this type of machine. The machine has proven itself capable of producing lambda/16 figures at 633 nm (HeNe) with extremely smooth surfaces on glass. Since then, we have been working exclusively on NaCl optics. Due to different polishing parameters between NaCl and glass, and the slight solubility of the pitch in the slurry, this phase presents new problems. The work on glass will be reviewed. Results on NaCl to date will be reported. The potential of this type of machine relative to prisms, thin and irregularly shaped optics will be discussed

Growth and luminescent properties of the Ce, Pr doped NaCl single crystals grown by the modified micro-pulling-down method

International Nuclear Information System (INIS)

Yokota, Yuui; Yanagida, Takayuki; Fujimoto, Yutaka; Nikl, Martin; Yoshikawa, Akira

2010-01-01

We have investigated luminescent properties of nondope, Ce and Pr doped NaCl [nondope NaCl, Ce:NaCl, Pr:NaCl] single crystals grown by a modified micro-pulling-down method with a removable chamber system. Nondope, Ce 1% and Pr 1% doped NaCl crystals with a single phase of NaCl structure were obtained and the crystals indicated general crystal quality by the X-ray rocking curve measurement. For the nondope NaCl and Pr:NaCl crystals, the transmittance spectra indicated almost more than 60% in the wavelength from 200 to 800 nm and an absorption of Ce 3+ ion was observed in the transmittance spectrum of Ce:NaCl crystal. The emission spectrum originated from Ce 3+ 5d-4f transition appeared around 300 nm in the photoluminescence spectrum and the decay time was 19.7 ns.

Ultrasonic cavitation erosion of Ti in 0.35% NaCl solution with bubbling oxygen and nitrogen.

Science.gov (United States)

Li, D G; Wang, J D; Chen, D R; Liang, P

2015-09-01

The influences of oxygen and nitrogen on the ultrasonic cavitation erosion of Ti in 0.35%NaCl solution at room temperature, were investigated using a magnetostrictive-induced ultrasonic cavitation erosion (CE) facility and scanning electron microscopy (SEM). The roles of oxygen and nitrogen in the composition and the electronic property of the passive film on Ti, were studied by Mott-Schottky plot and X-ray photoelectron spectroscopy (XPS). The results showed that the mass loss of Ti in 0.35%NaCl solution increased with increasing cavitation time. Bubbling oxygen can evidently increase the resistance of ultrasonic cavitation erosion comparing with bubbling nitrogen. XPS results showed that the thickness of the passive film on Ti in 0.35%NaCl solution in the case of bubbling oxygen for 3 weeks, was about 7 nm, and the passive film was mainly composed of TiO2 with an anatase structure. While TiO2 with a rutile structure was found to be the major component of the passive film on Ti in 0.35%NaCl solution in the case of bubbling nitrogen for 3 weeks, and the film thickness was 5 nm. The results extracted from Mott-Schottky plot showed that the passive film on Ti in the case of bubbling oxygen had more donor density than the passive film on Ti in the case of bubbling nitrogen. Copyright © 2015 Elsevier B.V. All rights reserved.

AFM of metallic nano-particles and nano-structures in heavily irradiated NaCl

OpenAIRE

Gaynutdinov, R; Vainshtein, DI; Hak, SJ; Tolstikhina, A; Den Hartog, HW

2003-01-01

AFM investigations are reported for heavily, electron irradiated NaCl crystals in ultra high vacuum (UHV) in the non-contact mode-with an UHV AFM/STM Omicron system. To avoid chemical reactions between the radiolytic Na and oxygen and water, the irradiated samples were cleaved and prepared for the experiments in UHV At the surface of freshly cleaved samples, we have observed sodium nano-precipitates with shapes, which depend on the irradiation dose and the volume fraction of the radiolytic Na...

Utilizing NaCl to increase the porosity of electrospun materials

International Nuclear Information System (INIS)

Wright, L.D.; Andric, T.; Freeman, J.W.

2011-01-01

Electrospinning has emerged as a popular method for creating scaffolding materials used in tissue engineering applications to repair or replace damaged tissues. To become a viable scaffold material, however, pore sizes in electrospun materials must be increased to improve cell infiltration. Deposition of NaCl crystals during electrospinning was utilized to help overcome this obstacle. The NaCl crystals are released above the rotating collection mandrel and become incorporated into the poly(L-lactide) electrospun material. The NaCl then leaches out of the electrospun material creating larger pores: average pore diameter of 48.7 μm for PLLA-NaCl electrospinning versus 5.5 μm for PLLA alone electrospinning. Electrospun PLLA scaffolds with NaCl pores have a lower elastic modulus (8.05 MPa) and yield stress (349 kPa) and a higher yield strain (0.04) compared to their traditional counterparts (40.36 MPa, 676 kPa, and 0.0188). Decreased elastic modulus and yield stress would be beneficial to tissue engineering of elastic tissues including skin. The presence of NaCl pores did not significantly affect the cellular proliferation of MC3T3 cells but did allow for cell infiltration into the electrospun material. Therefore, the creation of large pores through NaCl leaching can significantly improve the performance of electrospun materials for tissue engineering applications by improving cellular infiltration.

Growth and luminescent properties of the Ce, Pr doped NaCl single crystals grown by the modified micro-pulling-down method

Energy Technology Data Exchange (ETDEWEB)

Yokota, Yuui, E-mail: y-yokota@tagen.tohoku.ac.j [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); Yanagida, Takayuki; Fujimoto, Yutaka [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); Nikl, Martin [Institute of Physics, Academy of Sciences of the Czech Republic/6253, Prague (Czech Republic); Yoshikawa, Akira [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan); New Industry Creation Hatchery Center (NICHe), Tohoku University/2-1-1, Katahira, Aoba-ku, Sendai (Japan)

2010-03-15

We have investigated luminescent properties of nondope, Ce and Pr doped NaCl [nondope NaCl, Ce:NaCl, Pr:NaCl] single crystals grown by a modified micro-pulling-down method with a removable chamber system. Nondope, Ce 1% and Pr 1% doped NaCl crystals with a single phase of NaCl structure were obtained and the crystals indicated general crystal quality by the X-ray rocking curve measurement. For the nondope NaCl and Pr:NaCl crystals, the transmittance spectra indicated almost more than 60% in the wavelength from 200 to 800 nm and an absorption of Ce{sup 3+} ion was observed in the transmittance spectrum of Ce:NaCl crystal. The emission spectrum originated from Ce{sup 3+} 5d-4f transition appeared around 300 nm in the photoluminescence spectrum and the decay time was 19.7 ns.

Electrochemistry of oxygen-free curium compounds in fused NaCl-2CsCl eutectic

International Nuclear Information System (INIS)

Osipenko, A.; Maershin, A.; Smolenski, V.; Novoselova, A.; Kormilitsyn, M.; Bychkov, A.

2010-01-01

This work presents the electrochemical study of Cm(III) in fused NaCl-2CsCl eutectic in the temperature range 823-1023 K. Transient electrochemical techniques such as cyclic, differential pulse and square wave voltammetry, and chronopotentiometry have been used in order to investigate the reduction mechanism of curium ions up to the metal. The results obtained show that the reduction reaction takes place in a single step Cm(III)+3e-bar →Cm(0). The diffusion coefficient of [CmCl 6 ] 3- complex ions was determined by cyclic voltammetry at different temperatures by applying the Berzins-Delahay equation. The validity of the Arrhenius law was also verified and the activation energy for diffusion was found to be 44.46 kJ/mol. The apparent standard electrode potential of the redox couple Cm(III)/Cm(0) was found by chronopotentiometry at several temperatures. The thermodynamic properties of curium trichloride have also been calculated.

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

Band structure of CdTe under high pressure

International Nuclear Information System (INIS)

Jayam, Sr. Gerardin; Nirmala Louis, C.; Amalraj, A.

2005-01-01

The band structures and density of states of cadmium telluride (CdTe) under various pressures ranging from normal to 4.5 Mbar are obtained. The electronic band structure at normal pressure of CdTe (ZnS structure) is analyzed and the direct band gap value is found to be 1.654 eV. CdTe becomes metal and superconductor under high pressure but before that it undergoes structural phase transition from ZnS phase to NaCl phase. The equilibrium lattice constant, bulk modulus and the phase transition pressure at which the compounds undergo structural phase transition from ZnS to NaCl are predicted from the total energy calculations. The density of states at the Fermi level (N(E F )) gets enhanced after metallization, which leads to the superconductivity in CdTe. In our calculation, the metallization pressure (P M = 1.935 Mbar) and the corresponding reduced volume ((V/V 0 ) M = 0.458) are estimated. Metallization occurs via direct closing of band gap at Γ point. (author)

Fatty acids, essential oil, and phenolics modifications of black cumin fruit under NaCl stress conditions.

Science.gov (United States)

Bourgou, Soumaya; Bettaieb, Iness; Saidani, Moufida; Marzouk, Brahim

2010-12-08

This research evaluated the effect of saline conditions on fruit yield, fatty acids, and essential oils compositions and phenolics content of black cumin (Nigella sativa). This plant is one of the most commonly found aromatics in the Mediterranean kitchen. Increasing NaCl levels to 60 mM decreased significantly the fruits yield by 58% and the total fatty acids amount by 35%. Fatty acids composition analysis indicated that linoleic acid was the major fatty acid (58.09%) followed by oleic (19.21%) and palmitic (14.77%) acids. Salinity enhanced the linoleic acid percentage but did not affect the unsaturation degree of the fatty acids pool and thus the oil quality. The essential oil yield was 0.39% based on the dry weight and increased to 0.53, 0.56, and 0.72% at 20, 40, and 60 mM NaCl. Salinity results on the modification of the essential oil chemotype from p-cymene in controls to γ-terpinene/p-cymene in salt-stressed plants. The amounts of total phenolics were lower in the treated plants. Salinity decreased mainly the amount of the major class, benzoics acids, by 24, 29, and 44% at 20, 40, and 60 mM NaCl. The results suggest that salt treatment may regulate bioactive compounds production in black cumin fruits, influencing their nutritional and industrial values.

Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination

International Nuclear Information System (INIS)

Minkin, Vladimir I; Minyaev, Ruslan M; Hoffmann, Roald

2002-01-01

Non-classical structures of organic compounds are defined as molecules containing non-tetrahedral tetracoordinate and/or hypercoordinate carbon atoms. The evolution of the views on this subject is considered and the accumulated theoretical and experimental data on the structures and dynamic transformations of non-classical organic compounds are systematised. It is shown that computational analysis using the methods and the software potential of modern quantum chemistry has now acquired high predictive capacity and is the most important source of data on the structures of non-classical compounds. The bibliography includes 227 references.

Aspartate and glutamate mimetic structures in biologically active compounds.

Science.gov (United States)

Stefanic, Peter; Dolenc, Marija Sollner

2004-04-01

Glutamate and aspartate are frequently recognized as key structural elements for the biological activity of natural peptides and synthetic compounds. The acidic side-chain functionality of both the amino acids provides the basis for the ionic interaction and subsequent molecular recognition by specific receptor sites that results in the regulation of physiological or pathophysiological processes in the organism. In the development of new biologically active compounds that possess the ability to modulate these processes, compounds offering the same type of interactions are being designed. Thus, using a peptidomimetic design approach, glutamate and aspartate mimetics are incorporated into the structure of final biologically active compounds. This review covers different bioisosteric replacements of carboxylic acid alone, as well as mimetics of the whole amino acid structure. Amino acid analogs presented include those with different distances between anionic moieties, and analogs with additional functional groups that result in conformational restriction or alternative interaction sites. The article also provides an overview of different cyclic structures, including various cycloalkane, bicyclic and heterocyclic analogs, that lead to conformational restriction. Higher di- and tripeptide mimetics in which carboxylic acid functionality is incorporated into larger molecules are also reviewed. In addition to the mimetic structures presented, emphasis in this article is placed on their steric and electronic properties. These mimetics constitute a useful pool of fragments in the design of new biologically active compounds, particularly in the field of RGD mimetics and excitatory amino acid agonists and antagonists.

NaCl samples for optical luminescence dosimetry

International Nuclear Information System (INIS)

Catli, S.

2005-01-01

Optically stimulated luminescence (OSL) have been used broadly for luminescence dosimetry and dating. In many cases, it has been pointed out that the decay of the OSL do not generally behave according to a simple exponential function. In this study the Infra-red stimulated luminescence (IRSL) intensity from NaCl samples were experimentally measured. The decay curves for this sample were fitted to some functions and it is in good agreement with the function y = α + b exp(-cx). The IRSL decay curves from NaCl using different β-doses have been obtained and investigated their dose response

Fragrance compounds and amphiphilic association structures.

Science.gov (United States)

Friberg, S E

1998-05-01

Fragrance formulations have traditionally been based on alcohol as the solvent, but the recent legal restrictions on volatile organic solvents have prompted the industry to change to aqueous solubilized systems. The article reviews the fundamental factors in the application of such systems evaluating the influence by different amphiphilic association structures on the vapor pressure of fragrance compounds. This information is subsequently used to estimate the variation of fragrance compound vapor pressures during evaporation. The results reveal that the vapor pressure versus time variation is improved compared to solvent-based formulations.

Effect of Sodium Chloride on α-Dicarbonyl Compound and 5-Hydroxymethyl-2-furfural Formations from Glucose under Caramelization Conditions: A Multiresponse Kinetic Modeling Approach.

Science.gov (United States)

Kocadağlı, Tolgahan; Gökmen, Vural

2016-08-17

This study aimed to investigate the kinetics of α-dicarbonyl compound formation in glucose and glucose-sodium chloride mixture during heating under caramelization conditions. Changes in the concentrations of glucose, fructose, glucosone, 1-deoxyglucosone, 3-deoxyglucosone, 3,4-dideoxyglucosone, 5-hydroxymethyl-2-furfural (HMF), glyoxal, methylglyoxal, and diacetyl were determined. A comprehensive reaction network was built, and the multiresponse model was compared to the experimentally observed data. Interconversion between glucose and fructose became 2.5 times faster in the presence of NaCl at 180 and 200 °C. The effect of NaCl on the rate constants of α-dicarbonyl compound formation varied across the precursor and the compound itself and temperature. A decrease in rate constants of 3-deoxyglucosone and 1-deoxyglucosone formations by the presence of NaCl was observed. HMF formation was revealed to be mainly via isomerization to fructose and dehydration over cyclic intermediates, and the rate constants increase 4-fold in the presence of NaCl.

Structural and Electronic Investigations of Complex Intermetallic Compounds

Energy Technology Data Exchange (ETDEWEB)

Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

2008-01-01

In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

Charging induced emission of neutral atoms from NaCl nanocube corners

International Nuclear Information System (INIS)

Ceresoli, Davide; Zykova-Timan, Tatyana; Tosatti, Erio

2008-01-01

Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the amount of energy required for emission is smaller for atoms located in less favorable positions, such as surface steps and kinks. For a corner ion in an alkali halide cube the binding is the weakest, so it should be easier to remove that atom, once it is neutralized. We carried out first principles density functional calculations and simulations of neutral and charged NaCl nanocubes, to establish the energetics of extraction of neutralized corner ions. Following hole donation (electron removal) we find that detachment of neutral Cl corner atoms will require a limited energy of about 0.8 eV. Conversely, following the donation of an excess electron to the cube, a neutral Na atom is extractable from the corner at the lower cost of about 0.6 eV. Since the cube electron affinity level (close to that a NaCl(100) surface state, which we also determine) is estimated to lie about 1.8 eV below vacuum, the overall energy balance upon donation to the nanocube of a zero-energy electron from vacuum will be exothermic. The atomic and electronic structure of the NaCl(100) surface, and of the nanocube Na and Cl corner vacancies are obtained and analyzed as a byproduct

NaCl - Changes stem morphology, anatomy and phloem structure in Lucerne (Medicago sativa cv. Gabès): Comparison of upper and lower internodes.

Science.gov (United States)

Nja, Riheb Ben; Merceron, Bruno; Faucher, Mireille; Fleurat-Lessard, Pierrette; Béré, Emile

2018-02-01

In M. sativa cv. Gabès plants treated with 150mM NaCl, the height of the stem is decreased and the internode number, length and diameter are reduced. This depressive effect on growth, but also on photosynthetic activity and water balance, is accompanied by structural changes. In the upper internodes, NaCl treatment increases cambium development, so that the vascular ring is initiated earlier than in controls. In the lower internodes, the number of lignified phloem fibers is increased by NaCl, and their wall thickness is augmented, compared to controls; in the phloem complex, the nacreous layer is enlarged, the number of internal wall ingrowths is increased, but companion cells are damaged. In the treated lower internodes, few vessels occur in the secondary xylem, which is by contrast rich in lignified fibers and in wide vessels grouped in the metaxylem area; protoxylem parenchyma and adjacent pith are also lignified. In addition, in treated lower internodes, starch grains are less abundant than in controls, and this variation might be related to the decrease of photosynthesis. When taken together, qualitative and quantitative results indicate that the saline stress has a marked morpho-anatomical impact on the M. sativa Gabès stem. In particular, variations of secondary derivative distribution, increased wall thickening, lignification of phloem and xylem fibers and damage in the phloem complex are NaCl-induced responses, and are more expressed in the lower than in the upper internodes. The reinforcement of the stem lignified vasculature is thus a positive response to stress, but it has a negative impact on the quality of the forage. Copyright © 2017 Elsevier Ltd. All rights reserved.

Thermodynamic behavior of glassy state of structurally related compounds.

Science.gov (United States)

Kaushal, Aditya Mohan; Bansal, Arvind Kumar

2008-08-01

Thermodynamic properties of amorphous pharmaceutical forms are responsible for enhanced solubility as well as poor physical stability. The present study was designed to investigate the differences in thermodynamic parameters arising out of disparate molecular structures and associations for four structurally related pharmaceutical compounds--celecoxib, valdecoxib, rofecoxib, and etoricoxib. Conventional and modulated temperature differential scanning calorimetry were employed to study glass forming ability and thermodynamic behavior of the glassy state of model compounds. Glass transition temperature of four glassy compounds was in a close range of 327.6-331.8 K, however, other thermodynamic parameters varied considerably. Kauzmann temperature, strength parameter and fragility parameter showed rofecoxib glass to be most fragile of the four compounds. Glass forming ability of the compounds fared similar in the critical cooling rate experiments, suggesting that different factors were determining the glass forming ability and subsequent behavior of the compounds in glassy state. A comprehensive understanding of such thermodynamic facets of amorphous form would help in rationalizing the approaches towards development of stable glassy pharmaceuticals.

Electrolytic coloration of O22--doped NaCl crystals

International Nuclear Information System (INIS)

Qin Fang; Gu Hongen; Song Cuiying; Wang Na; Guo Meili; Wang Fen; Liu Jia

2007-01-01

O 2 2- -doped NaCl crystals are colored electrolytically by using a pointed cathode and a flat anode at various temperatures and voltages, which mainly benefit from appropriate coloration temperatures and voltages as well as anode structure of used electrolysis apparatus. Characteristic OH - , U, V 2 m , U A , V 2 , V 3 , O 2- -V a + complex, F, R 1 , R 2 and M absorption bands are observed in absorption spectra of the colored crystals. Production and conversion of color centers in electrolytic coloration is explained. Current-time curves for electrolytic colorations and their relationships with electrolytic colorations were given

Phase equilibria of hydrogen sulfide and carbon dioxide simple hydrates in the presence of methanol, (methanol + NaCl) and (ethylene glycol + NaCl) aqueous solutions

International Nuclear Information System (INIS)

Mohammadi, Amir H.; Richon, Dominique

2012-01-01

Highlights: → Dissociation conditions of H 2 S or CO 2 hydrate + inhibitor aqueous solution are reported. → Methanol, methanol + NaCl and EG + NaCl aqueous solutions are considered as inhibitors. → Comparisons are made between our experimental data and the corresponding literature data. - Abstract: This work aims at reporting the dissociation pressures of hydrogen sulfide and carbon dioxide simple hydrates in the presence of methanol, (methanol + NaCl) and (ethylene glycol + NaCl) aqueous solutions at different temperatures and various concentrations of inhibitor in aqueous solution. The equilibrium results were generated using an isochoric pressure-search method. These values are compared with some selected experimental data from the literature on the dissociation conditions of hydrogen sulfide and carbon dioxide simple hydrates in the presence of pure water to show the inhibition effects of the above mentioned aqueous solutions. Comparisons are finally made between our experimental values and the corresponding literature data. Some disagreements among the literature data and our data are found.

Compound Structure-Independent Activity Prediction in High-Dimensional Target Space.

Science.gov (United States)

Balfer, Jenny; Hu, Ye; Bajorath, Jürgen

2014-08-01

Profiling of compound libraries against arrays of targets has become an important approach in pharmaceutical research. The prediction of multi-target compound activities also represents an attractive task for machine learning with potential for drug discovery applications. Herein, we have explored activity prediction in high-dimensional target space. Different types of models were derived to predict multi-target activities. The models included naïve Bayesian (NB) and support vector machine (SVM) classifiers based upon compound structure information and NB models derived on the basis of activity profiles, without considering compound structure. Because the latter approach can be applied to incomplete training data and principally depends on the feature independence assumption, SVM modeling was not applicable in this case. Furthermore, iterative hybrid NB models making use of both activity profiles and compound structure information were built. In high-dimensional target space, NB models utilizing activity profile data were found to yield more accurate activity predictions than structure-based NB and SVM models or hybrid models. An in-depth analysis of activity profile-based models revealed the presence of correlation effects across different targets and rationalized prediction accuracy. Taken together, the results indicate that activity profile information can be effectively used to predict the activity of test compounds against novel targets. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nitrosonium complexes of organic compounds. Structure and reactivity

International Nuclear Information System (INIS)

Borodkin, Gennady I; Shubin, Vyacheslav G

2001-01-01

Data on the structures and reactivities of nitrosonium complexes of organic compounds are systematised and generalised. The characteristic features of the electronic structure of the NO + cation are responsible for a wide structural variety of nitrosonium complexes. Reactions of nitrosonium complexes are described. The bibliography includes 172 references.

MnFe(PGe) compounds: Preparation, structural evolution, and magnetocaloric effects

International Nuclear Information System (INIS)

Yue Ming; Zhang Hong-Guo; Zhang Jiu-Xing; Liu Dan-Min

2015-01-01

The interdependences of preparation conditions, magnetic and crystal structures, and magnetocaloric effects (MCE) of the MnFePGe-based compounds are reviewed. Based upon those findings, a new method for the evaluation of the MCE in these compounds, based on differential scanning calorimetry (DSC), is proposed. The MnFePGe-based compounds are a group of magnetic refrigerants with giant magnetocaloric effect (GMCE), and as such, have drawn tremendous attention, especially due to their many advantages for practical applications. Structural evolution and phase transformation in the compounds as functions of temperature, pressure, and magnetic field are reported. Influences of preparation conditions upon the homogeneity of the compounds’ chemical composition and microstructure, both of which play a key role in the MCE and thermal hysteresis of the compounds, are introduced. Lastly, the origin of the “virgin effect” in the MnFePGe-based compounds is discussed. (paper)

Phenolic compounds removal from mimosa tannin model water and olive mill wastewater by energy-efficient electrocoagulation process

Directory of Open Access Journals (Sweden)

Marijana Kraljić Roković

2014-12-01

Full Text Available The objective of this work was to study the influence of NaCl concentration, time, and current density on the removal efficiency of phenolic compounds by electrocoagulation process, as well as to compare the specific energy consumption (SEC of these processes under different experimental conditions. Electrocoagulation was carried out on two different samples of water: model water of mimosa tannin and olive mill wastewater (OMW. Low carbon steel electrodes were used in the experiments. The properties of the treated effluent were determined using UV/Vis spectroscopy and by measuring total organic carbon (TOC. Percentage of removal increased with time, current density, and NaCl concentration. SEC value increased with increased time and current density but it was decreased significantly by NaCl additions (0-29 g L-1. It was found that electro­coagulation treatment of effluents containing phenolic compounds involves complex formation between ferrous/ferric and phenolic compounds present in treated effluent, which has significant impact on the efficiency of the process.

Generation of shock/discontinuity compound structures through magnetic reconnection in the geomagnetic tail

Energy Technology Data Exchange (ETDEWEB)

Weng, C. J. [Department of Physics, National Cheng Kung University, Tainan 701, Taiwan (China); Institute of Space Science, National Central University, Jungli 320, Taiwan (China); Lin, C. C. [Chemical Systems Research Division, Chung-Shan Institute of Science and Technology, Longtan 325, Taiwan (China); Lee, L. C. [Institute of Earth Science, Academia Sinica, Nankang 115, Taiwan (China); Institute of Space Science, National Central University, Jungli 320, Taiwan (China); Chao, J. K. [Institute of Space Science, National Central University, Jungli 320, Taiwan (China)

2012-12-15

We use 1-D hybrid code to simulate the generation and evolution of MHD discontinuities associated with magnetic reconnection in a current sheet. It is found that the leakage of slow shock (SS) downstream particles to upstream region tends to increase the ion parallel temperature and temperature anisotropy with {beta}{sub i||}/{beta}{sub i Up-Tack } Much-Greater-Than 1, where {beta}{sub i||}({beta}{sub i Up-Tack }) is the ion parallel (perpendicular) beta. As a result, the propagation speed of rotational discontinuity (RD) is highly reduced and RD becomes attached to SS, leading to formation of various compound structures in the reconnection outflow region. Four types of compound structure are found in our simulations: (a) RD-SS compound structure: the RD is attached to the leading part of SS, (b) SS-RD (DD) compound structure: RD is attached to the rear part of SS, (c) SS-RD-SS compound structure: RD is trapped inside SS, and (d) switch-off slow shock (SSS) with a rotational wave train. The type of compound structure generated depends on initial ion beta {beta}{sub i0} and magnetic shear angle {phi}. RD tends to move in front of SS to form an RD-SS compound structure for cases with low {beta}{sub i0}. RD stays behind SS and form an SS-RD (DD) compound structure for large {beta}{sub i0}. The SS-RD-SS compound structure is formed for intermediate values of {beta}{sub i0}. When the shear angle is 180 Degree-Sign , SSS with a wave train is formed.

Proteins associated with adaptation of cultured tobacco cells to NaCl

International Nuclear Information System (INIS)

Singh, N.K.; Handa, A.K.; Hasegawa, P.M.; Bressan, R.A.

1985-01-01

Cultured tobacco cells (Nicotiana tabacum L. cv Wisconsin 38) adapted to grow in medium containing high levels of NaCl or polyethylene glycol (PEG) produce several new or enhanced polypeptide bands on sodium dodecyl sulfate-polyarylamide gel electrophoresis. The intensities of some of the polypeptide bands increase with increasing levels of NaCl adaptation, while the intensities of other polypeptide bands are reduced. Synthesis of 26-kilodalton polypeptide(s) occurs at two different periods during culture growth of NaCl adapted cells. Unadapted cells also incorporate 35 S into a 26-kilodalton polypeptide during the later stage of culture growth beginning at midlog phase. The 26-kilodalton polypeptides from adapted and unadapted cells have similar partial proteolysis peptide maps and are immunologically cross-reactive. During adaptation to NaCl, unadapted cells synthesize and accumulate a major 26-kilodalton polypeptide, and the beginning of synthesis corresponds to the period of osmotic adjustment and culture growth. From their results, the authors suggest an involvement of the 26-kilodalton polypeptide in the adaptation of cultured tobacco cells to NaCl and water stress. 38 references, 11 figures, 2 tables

Computer simulation of aqueous Na-Cl electrolytes

Energy Technology Data Exchange (ETDEWEB)

Hummer, G. [Los Alamos National Lab., NM (United States); Soumpasis, D.M. [Max-Planck-Institut fuer Biophysikalische Chemie (Karl-Friedrich-Bonhoeffer-Institut), Goettingen (Germany); Neumann, M. [Vienna Univ. (Austria). Inst. fuer Experimentalphysik

1993-11-01

Equilibrium structure of aqueous Na-Cl electrolytes between 1 and 5 mol/l is studied by means of molecular dynamics computer simulation using interaction site descriptions of water and ionic components. Electrostatic interactions are treated both with the newly developed charged-clouds scheme and with Ewald summation. In the case of a 5 mol/l electrolyte, the results for pair correlations obtained by the two methods are in excellent agreement. However, the charged-clouds technique is much faster than Ewald summation and makes simulations at lower salt concentrations feasible. It is found that both ion-water and ion-ion correlation functions depend only weakly on the ionic concentration. Sodium and chloride ions exhibit only a negligible tendency to form contact pairs. In particular, no chloride ion pairs in contact are observed.

Computer simulation of aqueous Na-Cl electrolytes

International Nuclear Information System (INIS)

Hummer, G.; Soumpasis, D.M.; Neumann, M.

1993-01-01

Equilibrium structure of aqueous Na-Cl electrolytes between 1 and 5 mol/l is studied by means of molecular dynamics computer simulation using interaction site descriptions of water and ionic components. Electrostatic interactions are treated both with the newly developed charged-clouds scheme and with Ewald summation. In the case of a 5 mol/l electrolyte, the results for pair correlations obtained by the two methods are in excellent agreement. However, the charged-clouds technique is much faster than Ewald summation and makes simulations at lower salt concentrations feasible. It is found that both ion-water and ion-ion correlation functions depend only weakly on the ionic concentration. Sodium and chloride ions exhibit only a negligible tendency to form contact pairs. In particular, no chloride ion pairs in contact are observed

Thermoluminescence analysis of co-doped NaCl at low temperature irradiations

Energy Technology Data Exchange (ETDEWEB)

Cruz-Zaragoza, E., E-mail: ecruz@nucleares.unam.m [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, A.P. 70-543, 04510 Mexico D.F. (Mexico); Ortiz, A. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico, A.P. 70-543, 04510 Mexico D.F. (Mexico); Unidad Profesional Interdisciplinaria de Ingenieria y Tecnologias Avanzadas, IPN, Av. Instituto Politecnico Nacional 2580, Col. La Laguna Ticoman, 07340 Mexico D.F. (Mexico); Furetta, C. [Touro University Rome, Circne Gianicolense 15-17, 00153 Rome (Italy); Flores J, C.; Hernandez A, J.; Murrieta S, H. [Instituto de Fisica, Universidad Nacional Autonoma de Mexico, A.P. 20-364, 01000 Mexico D.F. (Mexico)

2011-02-15

The thermoluminescent response and kinetics parameters of NaCl, doubly activated by Ca-Mn and Cd-Mn ions, exposed to gamma radiation are analyzed. The doped NaCl samples were irradiated at relative low temperature, i.e. at the liquid nitrogen temperature (LNT) and at dry ice temperature (DIT), and the glow curves obtained after 2 Gy of gamma irradiation were analyzed using the computerized glow curve deconvolution (CGCD). An evident variation in the glow curve structure after LNT and DIT was observed. It seems that different kinds of trapping levels are activated at relative low temperature. The original two prominent peaks in compositions A (Ca,Mn) and B (Ca,Mn) have been changed in only one main peak with satellites in the low temperature side of the glow curves. In compositions C (Cd,Mn) and D (Cd,Mn), low temperature peaks become stronger and prominent than the high temperature peaks; this effect could be explained considering that the trapping probability for low temperature traps, the one very close to the conduction band, is enhanced by low temperatures during irradiation.

Evolution of the corrosion process of AA 2024-T3 in an alkaline NaCl solution with sodium dodecylbenzenesulfonate and lanthanum chloride inhibitors

International Nuclear Information System (INIS)

Zhou, Biner; Wang, Yishan; Zuo, Yu

2015-01-01

Highlights: • Inhibition effect of LaCl 3 and SDBS for AA 2024 in NaCl solution (pH 10) was studied. • At the beginning the active polarization behavior of the alloy changed to passivation. • The passive behavior gradually disappeared with time and pitting happened at S-phases. • The compounded inhibitors showed good inhibition but cannot totally inhibit pitting. • The adsorption of SDBS played the key role for inhibition to the corrosion process. - Abstract: The evolution of the corrosion process of AA 2024-T3 in 0.58 g L −1 NaCl solution (pH 10) with sodium dodecylbenzenesulfonate (SDBS) and lanthanum chloride inhibitors was studied with electrochemical and surface analysis methods. With the addition of the compounded LaCl 3 and SDBS inhibitors, in the early stage the polarization behavior of AA 2024-T3 changed from active corrosion to passivation, and both the general corrosion and pitting corrosion were inhibited. However, with the immersion time extended, the passive behavior gradually disappeared and pitting happened at the Cu-rich phases. After 24 h immersion, the compounded inhibitors still showed good inhibition for general corrosion, but the polarization curve again presented the characteristic similar to active polarization. The compounded inhibitors also inhibited the pitting corrosion to some extent. The acting mechanism of the inhibitors SDBS and La 3 Cl on the corrosion process of AA 2024-T3 in the test solution was discussed.

Experimental determination of the H2O + 15 wt% NaCl and H2O + 25 wt% NaCl liquidi to 1.4 GPa

Science.gov (United States)

Valenti, P.; Schmidt, C.

2009-12-01

The binary H2O+NaCl is one of the most important model systems for chloridic fluids in many geologic environments such as the Earth’s crust, upper mantle, and subducting slabs, and is also applicable to extraterrestrial icy planetary bodies (e.g., Manning 2004, Zolensky et al., 1999). The knowledge on phase equilibria and PVTx properties of this system is still fragmentary at high pressures, e.g., very little has been reported on liquidi at compositions Daniel 2008). In this study, we investigated the liquidus of 15 and 25 wt% NaCl solutions at pressures up to 1.4 GPa. The experiments were performed using a hydrothermal diamond-anvil cell (Bassett et al. 1993) modified for Raman spectroscopy and accurate temperature measurements. A quartz chip, halite, and water were loaded into the sample chamber, which also contained a small trapped air bubble (10 vol%) when it was sealed. The actual salinity was then determined from measurement of the vapor-saturated liquidus temperature. The sample chamber was then compressed until the bubble disappeared. After freezing, phase transitions occurring with increasing temperature were observed optically, and the pressure was determined from the frequency shift of the 464 cm-1 Raman line of quartz (Schmidt and Ziemann 2000). The sample chamber was then compressed further, and the experiment was repeated at various bulk densities until a pressure of ~1.4 GPa was attained. At some conditions, Raman spectra were acquired for identification of the phase assemblage. The solution always crystallized to a single phase upon cooling above ~0.15 GPa at 25 wt% NaCl and above ~1 GPa at 15 wt% NaCl. Raman spectra in the OH stretching region indicate that this phase contains or is a NaCl hydrate other than hydrohalite, probably in solid solution with ice. Melting of this phase produced liquid and hydrohalite and/or ice VI. Ice VI was the last solid that dissolved upon heating, between 1100 MPa, 3 °C and 1370 MPa, 17 °C for 15 wt% NaCl and at

Structural stability, electronic structure and mechanical properties of actinide carbides AnC (An = U, Np)

International Nuclear Information System (INIS)

Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R.

2016-01-01

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

Structure Modification of an Active Azo-Compound as a Route to New Antimicrobial Compounds

Directory of Open Access Journals (Sweden)

Simona Concilio

2017-05-01

Full Text Available Some novel (phenyl-diazenylphenols 3a–g were designed and synthesized to be evaluated for their antimicrobial activity. A previously synthesized molecule, active against bacteria and fungi, was used as lead for modifications and optimization of the structure, by introduction/removal or displacement of hydroxyl groups on the azobenzene rings. The aim of this work was to evaluate the consequent changes of the antimicrobial activity and to validate the hypothesis that, for these compounds, a plausible mechanism could involve an interaction with protein receptors, rather than an interaction with membrane. All newly synthesized compounds were analyzed by 1H-NMR, DSC thermal analysis and UV-Vis spectroscopy. The in vitro minimal inhibitory concentrations (MIC of each compound was determined against Gram-positive and Gram-negative bacteria and Candida albicans. Compounds 3b and 3g showed the highest activity against S. aureus and C. albicans, with remarkable MIC values of 10 µg/mL and 3 µg/mL, respectively. Structure-activity relationship studies were capable to rationalize the effect of different substitutions on the phenyl ring of the azobenzene on antimicrobial activity.

Influence of 8-aminoquinoline on the corrosion behaviour of copper in 0.1 M NaCl

International Nuclear Information System (INIS)

Cubillos, M.; Sancy, M.; Pavez, J.; Vargas, E.; Urzua, R.; Henriquez-Roman, J.; Tribollet, B.; Zagal, J.H.; Paez, M.A.

2010-01-01

The corrosion behaviour of copper in aerated 0.1 M NaCl solution in presence of 8-aminoquinoline (8-AQ), using open circuit potential (OCP) measurements, potentiodynamic polarization, electrochemical impedance spectroscopy (EIS) measurements and atomic force microscopy (AFM), was studied. The measurements revealed that the effect of 8-AQ is dependent on its concentration. For concentrations up to 10 -3 M, the organic compound displaces the corrosion potential following no trend and also reduces the anodic current. In contrast, for concentrations higher than 10 -3 , 8-AQ reduces markedly both, the anodic and cathodic currents and consequently, the corrosion current density of copper. After 9 days of exposure in chloride solution, containing the organic compound, potentiodynamic polarization analyses showed a significant reduction in the anodic response and a less significant reduction in the cathodic response, which is associated with a film formed at the copper surface of about 10 μm in thickness and visually observed by a colour change of the copper surface. In order to elucidate the most likely interaction between the 8-AQ molecule and the different molecular structures probably present on copper surfaces in chloride solutions, some results obtained from theoretical calculations are presented. The following molecular structures were considered: CuCl molecule, CuCl 2 - complex, and little copper clusters defect representation built as five atoms on C 4v symmetry. Thus, based on the geometric, energetic, frontier orbital, and Total Electronic Density analysis done for the optimized states found for the systems investigated, we suggest that the most probable interaction of 8-AQ proceeds above CuCl units and free copper sites.

Temperature dependence of thermal pressure for NaCl

Science.gov (United States)

Singh, Chandra K.; Pande, Brijesh K.; Pandey, Anjani K.

2018-05-01

Engineering applications of the materials can be explored upto the desired limit of accuracy with the better knowledge of its mechanical and thermal properties such as ductility, brittleness and Thermal Pressure. For the resistance to fracture (K) and plastic deformation (G) the ratio K/G is treated as an indication of ductile or brittle character of solids. In the present work we have tested the condition of ductility and brittleness with the calculated values of K/G for the NaCl. It is concluded that the nature of NaCl can be predicted upto high temperature simply with the knowledge of its elastic stiffness constant only. Thermoelastic properties of materials at high temperature is directly related to thermal pressure and volume expansion of the materials. An expression for the temperature dependence of thermal pressure is formulated using basic thermodynamic identities. It is observed that thermal pressure ΔPth calculated for NaCl by using Kushwah formulation is in good agreement with the experimental values also the thermal pressure increases with the increase in temperature.

Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

Science.gov (United States)

Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

2018-06-01

Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

The effect of NaCl on room-temperature-processed indium oxide nanoparticle thin films for printed electronics

Energy Technology Data Exchange (ETDEWEB)

Häming, M., E-mail: Marc.Haeming@yahoo.de [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Baby, T.T. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Garlapati, S.K. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Technische Universität Darmstadt, KIT-TUD Joint Research Laboratory for Nanomaterials, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Krause, B. [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Hahn, H. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Technische Universität Darmstadt, KIT-TUD Joint Research Laboratory for Nanomaterials, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Karlsruhe Institute of Technology (KIT), Helmholtz Institute Ulm, Albert-Einstein-Allee 11, 89081 Ulm (Germany); Dasgupta, S. [Karlsruhe Institute of Technology (KIT), Institute of Nanotechnology, 76344 Eggenstein-Leopoldshafen (Germany); Department of Materials Engineering, Indian Institute of Science, Bangalore 560012 (India); Weinhardt, L.; Heske, C. [Karlsruhe Institute of Technology (KIT), Institute for Photon Science and Synchrotron Radiation (IPS), D-76344 Eggenstein-Leopoldshafen (Germany); Karlsruhe Institute of Technology (KIT), Institute for Chemical Technology and Polymer Chemistry (ITCP), 76128 Karlsruhe (Germany); University of Nevada, Las Vegas (UNLV), Department of Chemistry and Biochemistry, Las Vegas, NV 89154-4003 (United States)

2017-02-28

Highlights: • The effect of NaCl ink additive on indium oxide nanoparticle thin films is analyzed. • NaCl changes the thin film morphology and its chemical structure. • NaCl decomposes the nanoparticle shell leading to lower charge transport barriers. • Explanation of the increase in field effect mobility from 1 to >12 cm{sup 2}/Vs. • Understanding of the ink drying process and the nanoparticle agglomeration behavior. - Abstract: One of the major challenges in flexible electronics industry is the fabrication of high-mobility field-effect transistors (FETs) at ambient conditions and on inexpensive polymer substrates compatible with roll-to-roll printing technology. In this context, a novel and general route towards room-temperature fabrication of printed FETs with remarkably high field-effect mobility (μ{sub FET}) above 12 cm{sup 2}/Vs has recently been developed. A detailed understanding of the chemical structure of the involved nanoparticle (NP) thin films, prepared by chemical flocculation, is essential for further optimization of the charge transport properties of such devices. In this study, we thus analyze indium oxide NP thin films with and without NaCl additive using x-ray photoelectron spectroscopy (XPS) and atomic force microscopy (AFM). It is demonstrated that the introduction of a sodium chloride additive to the ink leads to a strongly altered film morphology and a modification of the NP shell. The results suggest that, as a consequence of the additive, the charge-transport barriers between individual indium oxide NPs are lowered, facilitating long-range charge percolation paths despite the presence of a significant concentration of carbonaceous residues.

Neutralization of Hydroxide Ion in Melt-Grown NaCl Crystals

Science.gov (United States)

Otterson, Dumas A.

1961-01-01

Many recent studies of solid-state phenomena, particularly in the area of crystal imperfections, have involved the use of melt-grown NaCl single crystals. Quite often trace impurities in these materials have had a prominent effect on these phenomena. Trace amounts of hydroxide ion have been found in melt-grown NaCl crystals. This paper describes a nondestructive method of neutralizing the hydroxide ion in such crystals. Crystals of similar hydroxide content are maintained at an elevated temperature below the melting point of NaCl in a flowing atmosphere containing. dry hydrogen chloride. Heat treatment is continued until an analysis of the test specimens shows no excess hydroxide ion. A colorimetric method previously described4 is used for this analysis.

The initial stages of NaCl dissolution: Ion or ion pair solvation?

Science.gov (United States)

Klimes, Jiri; Michaelides, Angelos

2009-03-01

The interaction of water with rock salt (NaCl) is important in a wide variety of natural processes and human activities. A lot is known about NaCl dissolution at the macroscopic level but we do not yet have a detailed atomic scale picture of how salt crystals dissolve. Here we report an extensive series of density functional theory, forcefield and molecular dynamics studies of water clusters at flat and defective NaCl surfaces and NaCl clusters. The focus is on answering seemingly elementary questions such as how many water molecules are needed before it becomes favorable to extract an ion or a pair of ions from the crystal or the cluster. It turns out, however, that the answers to these questions are not so straightforward: below a certain number of water molecules (˜ 12) solvation of individual ions is less costly and above this number solvation of ion pairs is favored. These results reveal a hitherto unknown complexity in the NaCl dissolution process born out of a subtle interplay between water-water and water-ion interactions.

Structure-Based Virtual Screening of Commercially Available Compound Libraries.

Science.gov (United States)

Kireev, Dmitri

2016-01-01

Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF).

Shear and shearless Lagrangian structures in compound channels

Science.gov (United States)

Enrile, F.; Besio, G.; Stocchino, A.

2018-03-01

Transport processes in a physical model of a natural stream with a composite cross-section (compound channel) are investigated by means of a Lagrangian analysis based on nonlinear dynamical system theory. Two-dimensional free surface Eulerian experimental velocity fields of a uniform flow in a compound channel form the basis for the identification of the so-called Lagrangian Coherent Structures. Lagrangian structures are recognized as the key features that govern particle trajectories. We seek for two particular class of Lagrangian structures: Shear and shearless structures. The former are generated whenever the shear dominates the flow whereas the latter behave as jet-cores. These two type of structures are detected as ridges and trenches of the Finite-Time Lyapunov Exponents fields, respectively. Besides, shearlines computed applying the geodesic theory of transport barriers mark Shear Lagrangian Coherent Structures. So far, the detection of these structures in real experimental flows has not been deeply investigated. Indeed, the present results obtained in a wide range of the controlling parameters clearly show a different behaviour depending on the shallowness of the flow. Shear and Shearless Lagrangian Structures detected from laboratory experiments clearly appear as the flow develops in shallow conditions. The presence of these Lagrangian Structures tends to fade in deep flow conditions.

Arbuscular mycorrhizal fungi mitigates nacl induced adverse effects on solanum lycopersicum l

International Nuclear Information System (INIS)

Abeer, H.

2015-01-01

The present study aimed to investigate the effects of AMF on the growth and physio-biochemical attributes, antioxidant enzyme activities, plant growth regulators and inorganic nutrients in tomato grown under salt stress condition. Tomato plants were exposed to different concentrations of NaCl alone (0, 50 and 150 mM) and in combination with AMF (0mM+AMF, 50mM+AMF and 150mM+AMF). Spore population and colonization, growth and biomass yield, pigments, membrane stability index and malondialdehyde were negatively affected. Exposure of plants to combination of NaCl and AMF showed positive impact on the above parameters. Proline and antioxidant enzyme activity increased with increasing concentration of NaCl and further increase was observed in plants treated with NaCl in combination with AMF. Acid and alkaline phosphatase, hydrolytic enzymes and pectinase are also affected with increasing concentration of salt. However plants treated with NaCl in combination with AMF balances the above enzymatic activity. Salt stress decreases the auxin concentration in plants but application of AMF has been shown to restore the auxin content. ABA increases with salt concentration but less accumulation of ABA have been found in plants treated with AMF. Regarding the nutrient uptake, Na+ and Na;K ratio increased and P, K, Mg and Ca decreases with increasing concentration of NaCl. Enhanced accumulation of P, K, Mg, Ca and K:N ratio and less uptake of Na+ was observed in presence of AMF. The results confirm that NaCl imposes threat to the survival of tomato plants and application of AMF mitigates the negative effect to an appreciable level. (author)

U6+ minerals and inorganic compounds: insights into an expanded structural hierarchy of crystal structures

International Nuclear Information System (INIS)

Burns, P.C.

2005-01-01

The crystal structures of uranyl minerals and inorganic uranyl compounds are important for understanding the genesis of U deposits, the interaction of U mine and mill tailings with the environment, transport of actinides in soils and the vadose zone, the performance of geological repositories for nuclear waste, and for the development of advanced materials with novel applications. Over the past decade, the number of inorganic uranyl compounds (including minerals) with known structures has more than doubled, and reconsideration of the structural hierarchy of uranyl compounds is warranted. Here, 368 inorganic crystal structures that contain essential U 6+ are considered (of which 89 are minerals). They are arranged on the basis of the topological details of their structural units, which are formed by the polymerization of polyhedra containing higher-valence cations. Overarching structural categories correspond to those based upon isolated polyhedra (8), finite clusters (43), chains (57), sheets (204), and frameworks (56) of polyhedra. Within these categories, structures are organized and compared upon the basis of either their graphical representations, or in the case of sheets involving sharing of edges of polyhedra, upon the topological arrangement of anions within the sheets. (author)

Effect of the partial replacement of sodium chloride by other salts on the formation of volatile compounds during ripening of dry-cured ham.

Science.gov (United States)

Armenteros, Mónica; Toldrá, Fidel; Aristoy, M-Concepción; Ventanas, Jesús; Estévez, Mario

2012-08-08

The effect of the partial NaCl replacement by other salts (potassium, calcium, and magnesium chloride) on the formation of volatile compounds through the processing of dry-cured ham was studied using solid-phase microextraction (SPME). Three salt formulations were considered, namely, I (100% NaCl), II (50% NaCl and 50% KCl), and III (55% NaCl, 25% KCl, 15% CaCl(2), and 5% MgCl(2)). There was an intense formation of volatile compounds throughout the processing of dry-cured hams, particularly during the "hot-cellar" stage. The differences between treatments were found to be more remarkable at the end of the curing process. Hams from formulations I and II had significantly higher amounts of lipid-derived volatiles such as hexanal than hams from formulation III, whereas the latter had significantly higher amounts of Strecker aldehydes and alcohols. Plausible mechanisms by which salt replacement may affect the generation of volatile compounds include the influence of such replacement on lipid oxidation and proteolysis phenomena. The potential influence of the volatiles profile on the aroma of the products is also addressed in the present paper.

Effect of mycorrhiza symbiosis on the Nacl salinity in Sorghum bicolor

African Journals Online (AJOL)

In order to determine mycorrhizal symbiosis on the Nacl salinity tolerance in Sorghum bicolor (aspydfyd cultivar), an experiment with two factors was done in Damghan Islamic Azad University laboratory (Iran) in 2007. The first factor with two levels (mycorihizal and non-mycorihizal) and second factor with six levels Nacl ...

Effect of NaCl on seed germination in some Centaurium Hill. Species (Gentianaceae

Directory of Open Access Journals (Sweden)

Živković S.

2007-01-01

Full Text Available The influence of high NaCl concentrations on seed germination in both light and darkness was examined in the species Centaurium pulchellum, C. erythraea, C. littorale, C. spicatum, and C. tenuiflorum. Salt tolerance was found to depend on the life history of the seeds. To be specific, seeds of all five species failed to complete germination when exposed to continuous white light if kept all the time in the presence of 100-200 mM and greater NaCl concentrations. However, when after two weeks NaCl was rinsed from the seeds and the seeds were left in distilled water under white light for an additional two weeks, all species completed germination to a certain extent. The percent of germination not only depended on NaCl concentration in the prior medium, but was also species specific. Thus, seeds of C. pulchellum, C. erythraea, and C. littorale completed germination well almost irrespective of the salt concentration previously experienced. On the other hand, seeds of C. tenuiflorum completed germination poorly if NaCl concentrations in the prior media were greater than 200 mM. When seeds after washing were transferred to darkness for an additional 14 days, they failed to complete germination if previously imbibed on media containing NaCl concentrations greater than 400 mM. However, the seeds of all species, even if previously imbibed at 800 mM NaCl, could be induced to complete germination in darkness by 1 mM gibberellic acid. .

Effects of Sodium Chloride, Potassium Chloride and Calcium Chloride on the Formation of α-Dicarbonyl Compounds, Furfurals and Development of Browning in Cookies during Baking.

Science.gov (United States)

Kocadağlı, Tolgahan; Gökmen, Vural

2016-10-02

Effect of NaCl, KCl, CaCl2, NaHCO3, and NH4HCO3 on the formation of glucosone, 1-deoxyglucosone, 3-deoxyglucosone, glyoxal, methylglyoxal, diacetyl, 5-hydroxymethyl-2-furfural, 2-furfural and browning were investigated in cookies. Presence of 1.5% NaCl, 1% KCl, and 1% CaCl2 on flour basis had no effect on α-dicarbonyl compounds, except 1-deoxyglucosone increased in the presence of KCl and CaCl2. The increase in 5-hydroxymethyl-2-furfural formation in the presence of NaCl, KCl, and CaCl2 did not relate to 3-deoxyglucosone formation and pH changes. NaCl, KCl, and CaCl2 increased browning in cookies. Model reaction systems indicated that NaCl, KCl, and CaCl2 enhance browning by increasing furfurals in caramelization. NaCl, KCl, and CaCl2 decreased browning intensity in heated glucose-glycine system. Usage of CaCl2 in cookies may considerably increase furfurals but not α-dicarbonyl compounds. Sodium reduction can be obtained by replacement with potassium without sacrificing the desired consequences of caramelization in sugar rich bakeries.

Effect of Acacia Gum, NaCl, and Sucrose on Physical Properties of Lotus Stem Starch

Science.gov (United States)

Gill, Balmeet Singh

2014-01-01

Consumer preferences in east Asian part of the world pave the way for consumption of lotus stem starch (LSS) in preparations such as breakfast meals, fast foods, and traditional confectioneries. The present study envisaged the investigation and optimization of additives, that is, acacia gum, sodium chloride (NaCl), and sucrose, on water absorption (WA), water absorption index (WAI), and water solubility index (WSI) of LSS employing response surface methodology (RSM). Acacia gum resulted in increased water uptake and swelling of starch; however, NaCl reduced the swelling power of starch by making water unavailable to starch and also due to starch-ion electrostatic interaction. Sucrose restricted the water absorption by binding free water and decreased amylose leaching by building bridges with starch chains and thus forming rigid structure. PMID:26904639

Electronic Structure of GdCuGe Intermetallic Compound

Science.gov (United States)

Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

2018-04-01

The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

The Synthesis and Crystal Structure of Two New Hydrazone Compounds

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Li-Hua Wang

2016-05-01

Full Text Available Two new hydrazone compounds, 4-formylimidazole-4-hydroxybenzhydrazone dihydrate (1 and 2-nitrobenzaldehyde-2-furan formylhydrazone (2, were synthesized via the classical synthesis method. Their structure was determined via elemental analysis and X-ray single crystal diffraction analysis. Compound 1 crystallizes in triclinic, space group P-1 with a = 7.0321(14 Å, b = 7.3723(15 Å, c = 13.008(3 Å, α = 98.66(3°, β = 101.69(3°, γ = 92.25(3°, V = 651.2(2 Å3, Z = 2, Dc = 1.358 g·cm−3, μ = 0.106 mm−1, F(000 = 280, and final R1 = 0.0564, ｗR2 = 0.1420. Compound 2 crystallizes in monoclinic, space group P21/c with a = 17.3618(9 Å, b = 9.1506(4 Å, c = 15.5801(7 Å, β = 104.532(5°, V = 2396.05(19 Å3, Z = 8, Dc = 1.437 g·cm−3, μ = 0.111 mm−1, F(000 = 1072, and final R1 = 0.0633, wR2 = 0.1649. Compound 1 forms a 2D-layered structure via the interactions of 1D chains and Compound 2 forms a 3D network structure via the interactions of 1D chains.

Visible laser induced positive ion emissions from NaCl nanoparticles prepared by droplet rapid drying

International Nuclear Information System (INIS)

Sun, Mao-Xu; Guo, Deng-Zhu; Xing, Ying-Jie; Zhang, Geng-Min

2012-01-01

Highlights: ► NaCl nanoparticles were firstly prepared by heat induced explosion on silicon wafer. ► We found that laser induced ion emissions from NaCl nanoparticles are more prominent. ► We found that water adsorption can efficiently enhance laser induced ion emissions. ► The ultra-photothermal effect in NaCl nanoparticles was observed and explained. - Abstract: A novel convenient way for the formation of sodium chloride (NaCl) nanoparticles on silicon wafer is proposed by using a droplet rapid drying method. The laser induced positive ion emissions from NaCl nanoparticles with and without water treatment is demonstrated by using a laser desorption/ionization time-of-flight mass spectrometer, with laser intensity well below the plasma formation threshold. It is found that the positive ion emissions from NaCl nanoparticles are obviously higher than that from microsize NaCl particles under soft 532 nm laser irradiations, and water adsorption can efficiently enhance the ion emissions from NaCl nanoparticles. The initial kinetic energies of the emitted ions are estimated as 16–17 eV. The synergy of the ultra-thermal effect in nanomaterials, the defect-mediated multiphoton processes, and the existence of intermediate states in NaCl-water interfaces are suggested as the mechanisms.

Magnetic structure of two- and three-dimensional supramolecular compounds

Energy Technology Data Exchange (ETDEWEB)

Decurtins, S.; Schmalle, H.W.; Pellaux, R. [Zurich Univ. (Switzerland); Fischer, P.; Fauth, F. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Ouladdiaf, B. [Institut Max von Laue - Paul Langevin, 75 - Paris (France)

1997-09-01

Supramolecular chiral networks of oxalato-bridged transition metals show either two- or three-dimensional structural features. The magnetic structures of such compounds have been investigated by means of elastic neutron powder diffraction. (author) 2 figs., 2 refs.

Equilibrium chemical transformations in NaPO3 + NaCl melts

International Nuclear Information System (INIS)

Kovarskaya, E.N.; Rodionov, Yu.I.

1988-01-01

Because of the problems of the burial of solidified radioactive wastes into different geological rock formations, in particular into massives of rock-salt, the state of molten polyphosphate-chloride mixtures (taking into account the chemical character of the interaction of their components) for a prolonged period of time. The equilibrium products of the reaction in the NaPO 3 -NaCl system were studied in melts in air in the composition range of 30-70 mole % NaCl. It was shown that with increase in the NaCl content in the mixtures, the polyphosphate gradually depolymerizes to sodium tri-, di-, and monophosphates, and the composition of the equilibrium melts is dependent only on the ratio between the components in the initial molten mixtures. The time until the equilibrium is attained is shorter, the higher is the experimental temperature

Composite coatings of titanium-aluminum nitride for steel against corrosion induced by solid NaCl deposit and water vapor at 600 °C

Directory of Open Access Journals (Sweden)

M.S. Li

2004-03-01

Full Text Available Composite coatings (Ti,AlN with different Al content were deposited on a wrought martensite steel 1Cr11Ni2W2MoV by reactive multi-arc ion plating. With the addition of Al to the coatings, the crystallographic structure of them changed from B1 NaCl to B4 ZnS, the relevant hardness and adhesive strength firstly increased then decreased and their oxidation-resistance was also dramatically improved. It was indicated that the introduction of Al was beneficial to (Ti,AlN coatings against corrosion induced by NaCl(s in wet oxygen at 600 °C as well as wet corrosion in NaCl solution at ambient temperature.

Irreversible dilation of NaCl contaminated lime-cement mortar due to crystallization cycles

International Nuclear Information System (INIS)

Lubelli, B.; Hees, R.P.J. van; Huinink, H.P.; Groot, C.J.W.P.

2006-01-01

The mechanism of damage occurring in NaCl contaminated materials has not been clarified yet. Apart from crystallization pressure, other hypotheses have been proposed to explain the cause of decay. Irreversible dilation has been observed in a few cases but has never been studied in a more systematic way. The aim of the research is to contribute to the modeling of this phenomenon. In the present paper the effect of NaCl on the hydric and hygric behavior of a lime-cement mortar is extensively studied. The results indicate that NaCl influences the hydric and hygric dilation behavior of the material. The material contaminated with NaCl shrinks during dissolution and dilates during crystallization of the salt. This dilation is irreversible and sufficient to damage the material after few dissolution/crystallization cycles. This behavior is not restricted to NaCl, but is observed in the presence of other salts as well (NaNO 3 and KCl). Outcomes of electron microscopy studies suggest that salts causing irreversible dilation tend to crystallize as layers on the pore wall

Structure and magnetic transition of LaFe13-xSix compounds

International Nuclear Information System (INIS)

Bo Liuxu; Altounian, Z; Ryan, D H

2003-01-01

Structure and magnetic transitions were investigated by x-ray diffraction and Moessbauer spectroscopy in LaFe 13-x Si x compounds with x = 1.6, 2.0 and 2.6. With increasing Si content, the La-Fe interatomic distance decreased while the average Fe-Fe distance increased. These changes affect the structural stability and the magnetic properties of the compounds. The temperature dependence of the hyperfine field for the compound with x = 2.6 can be fitted very well using a mean field model with a Brillouin function (BF) while that for the compounds with x = 1.6 and 2.0 changes more sharply than that predicted by the BF relation near the Curie temperature. The different nature of the magnetic transition with different Si content originates from the spatial distribution of the Si atoms and related variation of the La-(Fe, Si) and the Fe-Fe distances in the cubic NaZn 13 structure

Synthesis and structural characterization of actinide oxalate compounds

International Nuclear Information System (INIS)

Tamain, C.

2011-01-01

Oxalic acid is a well-known reagent to recover actinides thanks to the very low solubility of An(IV) and An(III) oxalate compounds in acidic solution. Therefore, considering mixed-oxide fuel or considering minor actinides incorporation in ceramic fuel materials for transmutation, oxalic co-conversion is convenient to synthesize mixed oxalate compounds, precursors of oxide solid solutions. As the existing oxalate single crystal syntheses are not adaptable to the actinide-oxalate chemistry or to their manipulation constrains in gloves box, several original crystal growth methods were developed. They were first validate and optimized on lanthanides and uranium before the application to transuranium elements. The advanced investigations allow to better understand the syntheses and to define optimized chemical conditions to promote crystal growth. These new crystal growth methods were then applied to a large number of mixed An1(IV)-An2(III) or An1(IV)-An2(IV) systems and lead to the formation of the first original mixed An1(IV)-An2(III) and An1(IV)-An2(IV) oxalate single crystals. Finally thanks to the first thorough structural characterizations of these compounds, single crystal X-ray diffraction, EXAFS or micro-RAMAN, the particularly weak oxalate-actinide compounds structural database is enriched, which is essential for future studied nuclear fuel cycles. (author) [fr

The effect of NaCl substitution by KCl on telemea cheese properties

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Mihai ANGHELOIU

2016-12-01

Full Text Available The effect of partial or total substitution of sodium chloride by potassium chloride on the chemical composition, texture profile and sensory properties of Telemea cheese during 28 days of ripening at 4°C was evaluated in the current study. Telemea cheese was ripened in 4 different brine solutions (20%, wt/wt made from different NaCl:KCl ratios as follows: (NaCl (A, KCl (B, 1NaCl:1KCl (C and 1NaCl:2KCl (D. The physicochemical properties of Telemea cheese (dry matter, fat, protein, ash, pH, total nitrogen (TN, water soluble nitrogen (WSN and ripening degree values were determined after 1, 7, 14, 21 and 28 days of ripening. Dry matter, pH and ripening degree values were significantly (p < 0.05 affected during ripening. The results of this study indicated that replacing 66% NaCl with KCl influenced the texture profile and sensorial characteristics of Telemea cheese.

Hammerhead ribozyme activity and oligonucleotide duplex stability in mixed solutions of water and organic compounds

Directory of Open Access Journals (Sweden)

Shu-ichi Nakano

2014-01-01

Full Text Available Nucleic acids are useful for biomedical targeting and sensing applications in which the molecular environment is different from that of a dilute aqueous solution. In this study, the influence of various types of mixed solutions of water and water-soluble organic compounds on RNA was investigated by measuring the catalytic activity of the hammerhead ribozyme and the thermodynamic stability of an oligonucleotide duplex. The compounds with a net neutral charge, such as poly(ethylene glycol, small primary alcohols, amide compounds, and aprotic solvent molecules, added at high concentrations changed the ribozyme-catalyzed RNA cleavage rate, with the magnitude of the effect dependent on the NaCl concentration. These compounds also changed the thermodynamic stability of RNA base pairs of an oligonucleotide duplex and its dependence on the NaCl concentration. Specific interactions with RNA molecules and reduced water activity could account for the inhibiting effects on the ribozyme catalysis and destabilizing effects on the duplex stability. The salt concentration dependence data correlated with the dielectric constant, but not with water activity, viscosity, and the size of organic compounds. This observation suggests the significance of the dielectric constant effects on the RNA reactions under molecular crowding conditions created by organic compounds.

Thermoluminescence and F centers of manganese doped NaCl and NaCl-CKl crystals exposed to gamma radiation

International Nuclear Information System (INIS)

Somera, L.; Cruz Z, E.; Roman L, J.; Hernandez A, J. M.; Murrieta S, H.

2015-10-01

Alkali halides crystals doped with rare earths or transition metals have been widely studied due to the luminescence properties. In particular, NaCl and KCl single crystals present thermally stimulated luminescence (Tl) after gamma irradiation. The NaCl and the NaCl KCl mixed crystal doped with manganese (MnCl 2 ) impurity were grown by using the Czochralski method. The emission characteristic of Mn 2+ was observed at 543 nm. The crystals were exposed between 0.02 and 10 kGy gamma dose from 60 Co irradiator. Optical absorption at room temperature shows the peaked band at 452 nm corresponding to the manganese impurity. The F bands, was ascribed to the electron trapped in the anion vacancy in the lattice, were obtained at 452 nm and 455 nm belonging to NaCl:Mn and NaCl KCl:Mn, respectively. The F band increases as the doses increase and it was bleaching by the UV light at 470 nm. The glow curves of the samples show the first glow peak between 92-103 degrees C, while the second main peak was observed at 183 degrees C for the undoped NaCl and at 148 and 165 degrees C for the NaCl:Mn and NaCl-KCl:Mn, respectively. The main peak was slowly bleaching when the irradiated sample was illuminated with F (470 nm) light. Optical bleaching confirms that the F center has an important participation in the thermoluminescent response. The glow curves structure from the thermal bleaching suggests the participation of different kind of traps. Also, the kinetics parameters such as activation energy (E), frequency factor (s) and the kinetic order (b) were investigated. (Author)

Thermoluminescence and F centers of manganese doped NaCl and NaCl-CKl crystals exposed to gamma radiation

Energy Technology Data Exchange (ETDEWEB)

Somera, L.; Cruz Z, E.; Roman L, J. [UNAM, Instituto de Ciencias Nucleares, Circuito Exterior, Ciudad Universitaria, 04510 Mexico D. F. (Mexico); Hernandez A, J. M.; Murrieta S, H., E-mail: ecruz@nucleares.unam.mx [UNAM, Instituto de Fisica, Circuito Exterior, Ciudad Universitaria, 04510 Mexico D. F. (Mexico)

2015-10-15

Alkali halides crystals doped with rare earths or transition metals have been widely studied due to the luminescence properties. In particular, NaCl and KCl single crystals present thermally stimulated luminescence (Tl) after gamma irradiation. The NaCl and the NaCl KCl mixed crystal doped with manganese (MnCl{sub 2}) impurity were grown by using the Czochralski method. The emission characteristic of Mn{sup 2+} was observed at 543 nm. The crystals were exposed between 0.02 and 10 kGy gamma dose from {sup 60}Co irradiator. Optical absorption at room temperature shows the peaked band at 452 nm corresponding to the manganese impurity. The F bands, was ascribed to the electron trapped in the anion vacancy in the lattice, were obtained at 452 nm and 455 nm belonging to NaCl:Mn and NaCl KCl:Mn, respectively. The F band increases as the doses increase and it was bleaching by the UV light at 470 nm. The glow curves of the samples show the first glow peak between 92-103 degrees C, while the second main peak was observed at 183 degrees C for the undoped NaCl and at 148 and 165 degrees C for the NaCl:Mn and NaCl-KCl:Mn, respectively. The main peak was slowly bleaching when the irradiated sample was illuminated with F (470 nm) light. Optical bleaching confirms that the F center has an important participation in the thermoluminescent response. The glow curves structure from the thermal bleaching suggests the participation of different kind of traps. Also, the kinetics parameters such as activation energy (E), frequency factor (s) and the kinetic order (b) were investigated. (Author)

Structural instability and ground state of the U_2Mo compound

International Nuclear Information System (INIS)

Losada, E.L.; Garcés, J.E.

2015-01-01

This work reports on the structural instability at T = 0 °K of the U_2Mo compound in the C11_b structure under the distortion related to the C_6_6 elastic constant. The electronic properties of U_2Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11_b structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D_6 distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U_2Mo due to the D_6 distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U_2Mo compound is not the assumed C11_b structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U_2Mo compound.

Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds.

Science.gov (United States)

Tromelin, Anne; Andriot, Isabelle; Kopjar, Mirela; Guichard, Elisabeth

2010-04-14

Thermodynamic parameters (T, DeltaH degrees , DeltaS degrees , K) were collected from the literature and/or calculated for five esters, four ketones, two aldehydes, and three alcohols, pure compounds and compounds in aqueous solution. Examination of correlations between these parameters and the range values of DeltaH degrees and DeltaS degrees puts forward the key roles of enthalpy for vaporization of pure compounds and of entropy in liquid-vapor equilibrium of compounds in aqueous solution. A structure-property relationship (SPR) study was performed using molecular descriptors on aroma compounds to better understand their vaporization behavior. In addition to the role of polarity for vapor-liquid equilibrium of compounds in aqueous solution, the structure-property study points out the role of chain length and branching, illustrated by the correlation between the connectivity index CHI-V-1 and the difference between T and log K for vaporization of pure compounds and compounds in aqueous solution. Moreover, examination of the esters' enthalpy values allowed a probable conformation adopted by ethyl octanoate in aqueous solution to be proposed.

High pressure structural phase transition of neodymium mono pnictides

International Nuclear Information System (INIS)

Pagare, Gitanjali; Ojha, P.; Sanyal, S.P.; Aynyas, Mahendra

2007-01-01

We have investigated theoretically the high-pressure structural phase transition of two neodymium mono NdX (X=As, Sb) using an interionic potential theory with necessary modification to include the effect of Coulomb screening by the delocalized f electrons of Nd ion. These compounds exhibits first order crystallographic phase transition from their NaCl (B 1 ) phase to body centered tetragonal (BCT) at 27 GPa and 15.3 GPa respectively. We also calculated the Nd-Nd distance as a function of pressure. (author)

A possible NaCl pathway in the bioregenerative human life support system

Science.gov (United States)

Polonskiy, V. I.; Gribovskaya, I. V.

One of the ways to involve NaCl in the mass exchange of the bioregenerative human life support system (BLSS) is to grow some vegetables and leafy greens that can accumulate sodium chloride at high concentrations in their edible biomass. Lettuce, celery cabbage, chard, dill and radish plants were grown hydroponically in Knop's nutrient solution. In the first series of experiments, at the end of the growth period the plants were grown on solutions containing 2-14 g/L of NaCl for 1-5 days. It was found that the amount of sodium in edible biomass of the plants increased with NaCl concentration in the solution and with the time plants were irrigated with that solution. The content of NaCl in the biomass of leaves and edible roots was considerable—up to 10% dry matter. At the same time, the amount of water in the leaves decreased and productivity of the treatment plants was 14-28% lower than that of the control ones, grown on Knop's solution. The treatment plants contained less than half of the amount of nitrates recorded in the control ones. Expert evaluation showed that the taste of the vegetables and leafy greens of the treatment group were not inferior to the taste of the control plants. In the second series of experiments, prior to being grown on the NaCl solution, the plants were irrigated with water for 2, 4 or 6 days. It was found that lower salt status of the plants was not favorable for increased salt accumulation in their biomass. If a human consumes 30 g salad vegetables and follows a low-sodium diet (3 g/d of table salt), it may be feasible to recycle NaCl in the BLSS using vegetables and leafy greens.

NaCl islands decorated with 2D or 3D 3,4,9,10-perylene-tetracarboxylic-dianhydride nanostructures

International Nuclear Information System (INIS)

Sun Xiaonan; Silly, Fabien

2010-01-01

The formation of PTCDA (3,4,9,10-perylene-tetracarboxylic-dianhydride) nanostrutures on Au(1 1 1)-(22x√(3)) covered with NaCl islands has been studied using scanning tunneling microscopy (STM). Atomically resolved STM images show that NaCl grows as (1 0 0)-terminated layers on Au(1 1 1)-(22x√(3)). Local atomic hexagonal packing has also been observed in the NaCl(1 0 0) layer. At submonolayer NaCl coverage, PTCDA forms two-dimensional islands on the Au(1 1 1) surface and nucleate preferentially at the NaCl island step edges. When the Au surface is fully covered with NaCl layers, PTCDA molecules form three-dimensional molecular clusters decorating the step edges of NaCl layers.

NaCl islands decorated with 2D or 3D 3,4,9,10-perylene-tetracarboxylic-dianhydride nanostructures

Energy Technology Data Exchange (ETDEWEB)

Sun Xiaonan [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen (Netherlands); Silly, Fabien, E-mail: Fabien.silly@cea.fr [Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen (Netherlands); CEA, IRAMIS, SPCSI, Nanostructures and Organic Semiconductors Laboratory, F-91191 Gif-sur-Yvette (France); UPMC, IPCM, UMR CNRS 7201, 4 place Jussieu, F-75005 Paris (France)

2010-01-15

The formation of PTCDA (3,4,9,10-perylene-tetracarboxylic-dianhydride) nanostrutures on Au(1 1 1)-(22x{radical}(3)) covered with NaCl islands has been studied using scanning tunneling microscopy (STM). Atomically resolved STM images show that NaCl grows as (1 0 0)-terminated layers on Au(1 1 1)-(22x{radical}(3)). Local atomic hexagonal packing has also been observed in the NaCl(1 0 0) layer. At submonolayer NaCl coverage, PTCDA forms two-dimensional islands on the Au(1 1 1) surface and nucleate preferentially at the NaCl island step edges. When the Au surface is fully covered with NaCl layers, PTCDA molecules form three-dimensional molecular clusters decorating the step edges of NaCl layers.

[Effect of NaCl stress on ion compartmentation, photosynthesis and growth of Salicornia bigelovii Torr].

Science.gov (United States)

Wang, Li-Yan; Zhao, Ke-Fu

2004-02-01

Seedlings of Salicornia bigelovii Torr. were treated with different concentrations of NaCl (0, 100, 300, 600 mmol/L). Ion contents, Na(+) subcelluar localization, photosynthetic rate, ultrastructure of chloroplast and other parameters were measured. The data showed both fresh and dry weight of whole plant of Salicornia bigelovii Torr. under salinity were higher than the control. When NaCl concentration is about 300 mmol/L Salicornia bigelovii Torr. grow strongest. The contents of Na(+) and Cl(-) and c(Na)/c(K) in shoots increased with the salinity. Both Na(+) and Cl(-) were mainly transported to shoots. Ion X-ray microanalysis indicated Na(+) was mainly compartmentalized into vacuoles. Photosynthetic rate increased with the salinity under NaCl 100-300 mmol/L, but declined under NaCl 600 mmol/L. Ultrastructure of chloroplast was destroyed by NaCl 600 mmol/L.

Propagating particle density fluctuations in molten NaCl

International Nuclear Information System (INIS)

Demmel, F.; Hosokawa, S.; Pilgrim, W.-C.; Lorenzen, M.

2004-01-01

In this paper we present the observation of acoustic modes in the spectra of molten NaCl measured over a large momentum transfer range using synchrotron radiation. A surprisingly large positive dispersion was deduced with a mode velocity exceeding the adiabatic value by nearly 70%. The large effect seems to be describable as a viscoelastic reaction of the liquid. Additionally, the derived dispersion resembles the Q-ω relation of the acoustic modes in liquid sodium. As an explanation for the large positive dispersion we propose that the density fluctuations in molten NaCl can be interpreted as a decoupled motion of the lighter and smaller cations on a nearly resting anionic background. These molten alkali halide measurements are the first experimental evidences for the so-called fast sound in a binary ionic liquid

High pressure and temperature induced structural and elastic properties of lutetium chalcogenides

Science.gov (United States)

Shriya, S.; Kinge, R.; Khenata, R.; Varshney, Dinesh

2018-04-01

The high-pressure structural phase transition and pressure as well temperature induced elastic properties of rock salt to CsCl structures in semiconducting LuX (X = S, Se, and Te) chalcogenides compound have been performed using effective interionic interaction potential with emphasis on charge transfer interactions and covalent contribution. Estimated values of phase transition pressure and the volume discontinuity in pressure-volume phase diagram indicate the structural phase transition from ZnS to NaCl structure. From the investigations of elastic constants the pressure (temperature) dependent volume collapse/expansion, melting temperature TM, Hardness (HV), and young modulus (E) the LuX lattice infers mechanical stiffening, and thermal softening.

Low-field NMR determination of water distribution in meat batters with NaCl and polyphosphate addition.

Science.gov (United States)

Shao, Jun-Hua; Deng, Ya-Min; Jia, Na; Li, Ru-Ren; Cao, Jin-Xuan; Liu, Deng-Yong; Li, Jian-Rong

2016-06-01

The objective was to elucidate the influence of NaCl and polyphosphates in the stage of protein swelling on the water-holding capacity (WHC) of meat batter. The meat batters were formulated with salt in different ways by adding established amounts of only NaCl, only polyphosphates, jointly adding NaCl and polyphosphates, and a control without any salt. An increase (pwater retention was found when a combination of NaCl and polyphosphates was used. A high textural parameter was observed in the two treatments with NaCl, but not in the group with only polyphosphate. For the polyphosphate group, T22 was lower (pwater, particularly with polyphosphate, but polyphosphate could not be an equal substitute for NaCl given its resulting lowest textural properties and poor microstructure. By presenting different hydration states in the protein swelling stage, the meat batter qualities were differentiated. Copyright © 2016 Elsevier Ltd. All rights reserved.

Thermodiffusive behaviour of NaCl and KCl aqueous solutions a model for the Na-K pump

International Nuclear Information System (INIS)

Gaeta, F.S.; Mita, D.G.; Perna, G.; Scala, G.

1975-01-01

In NaCl and KCl aqueous nonisothermal solutions K + inverts its sense of migration within the physiological concentration range; Na + behaves similarly at much lower concentrations. These findings are discussed in relation to solute induced modifications of water structure and of their influence on thermal diffusion. A possible evolutionary model of a thermodiffusive mechanism for the sodium potassium pump is also suggested

Determination of oxidative stress in wheat leaves as influenced by boron toxicity and NaCl stress.

Science.gov (United States)

Masood, Sajid; Saleh, Livia; Witzel, Katja; Plieth, Christoph; Mühling, Karl H

2012-07-01

Boron (B) toxicity symptoms are visible in the form of necrotic spots and may worsen the oxidative stress caused by salinity. Hence, the interactive effects of combined salinity and B toxicity stress on antioxidative activities (TAC, LUPO, SOSA, CAT, and GR) were investigated by novel luminescence assays and standard photometric procedures. Wheat plants grown under hydroponic conditions were treated with 2.5 μM H₃BO₃ (control), 75 mM NaCl, 200 μM H₃BO₃, or 75 mM NaCl + 200 μM H₃BO₃, and analysed 6 weeks after germination. Shoot fresh weight (FW), shoot dry weight (DW), and relative water content (RWC) were significantly reduced, whereas the antioxidative activity of all enzymes was increased under salinity compared with the control. High B application led to necrotic leaf spots but did not influence growth parameters. Following NaCl + B treatment, shoot DW, RWC, SOSA, GR, and CAT activities remained the same compared with NaCl alone, whereas the TAC and LUPO activities were increased under the combined stress compared with NaCl alone. However, shoot FW was significantly reduced under NaCl + B compared with NaCl alone, as an additive effect of combined stress. Thus, we found an adjustment of antioxidative enzyme activity to the interactive effects of NaCl and high B. The stress factor "salt" mainly produced more oxidative stress than that of the factor "high B". Furthermore, addition of higher B in the presence of NaCl increases TAC and LUPO demonstrating that increased LUPO activity is an important physiological response in wheat plants against multiple stresses. Copyright © 2012 Elsevier Masson SAS. All rights reserved.

The Crystal Structures of Potentially Tautomeric Compounds

Science.gov (United States)

Furmanova, Nina G.

1981-08-01

Data on the structures of potentially proto-, metallo-, and carbono-tropic compounds, obtained mainly by X-ray diffraction, are surveyed. The results of neutron and electron diffraction studies have also been partly used. It is shown that a characteristic feature of all the systems considered is the formation of hydrogen or secondary bonds ensuring the contribution of both possible tautomeric forms to the structure. Systematic consideration of the experimental data leads to the conclusion that there is a close relation between the crystal structure and the dynamic behaviour of the molecules in solution and that secondary and hydrogen bonds play a significant role in the tautomeric transition. The bibliography includes 152 references.

Electrical Conductivity of Molten DyCl3-NaCl and DyCl3-KCl Systems: An Approach to Structural Interpretations of Rare Earth Chloride Melts

Science.gov (United States)

Iwadate, Yasuhiko; Ohkubo, Takahiro

2017-11-01

Electrical conductivities (κs) of molten DyCl3-NaCl and DyCl3-KCl systems were estimated by measuring the impedances of each mixture melt at any temperature and/or frequency. The molar volumes (Vms) were measured by dilatometry and represented as a polynomial empirical equation of temperature and composition. Due to both the properties, the molar conductivities (Λms) were calculated and their temperature and/or composition dependences were discussed from the standpoint of structural features as well. The κs increased curvilinearly with increasing temperature across the whole composition ranges. This trend was also applied to the Λms which was fitted by an Arrhenius-type equation. The relationship of Λms with melt composition was studied and the Λms were found to decrease with increasing composition of DyCl3. These findings were interpreted based on the results of structural science so far reported, and finally, the relationship between Λms and the structures of pure rare earth chloride melts was discussed.

Theoretical analysis of the structural phase transformation in the ZnO under high pressure

Science.gov (United States)

Verma, Saligram; Jain, Arvind; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We report a phenomenological model based calculation of pressure-induced structural phase transition and elastic properties of ZnO compound. Gibb's free energy is obtained as a function of pressure by applying an effective inter ionic interaction potential, which includes the long range Coulomb, van der Waals (vdW) interaction and the short-range repulsive interaction upto second-neighbor ions within the Hafemeister and Flygare approach. From the present study, we predict a structural phase transition from ZnS structure (B3) to NaCl structure (B1) at 8.5 GPa. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the reported data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

In situ AFM study on barite (0 0 1) surface dissolution in NaCl solutions at 30 °C

International Nuclear Information System (INIS)

Kuwahara, Yoshihiro; Makio, Masato

2014-01-01

Highlights: • We examined barite surface dissolution behavior in NaCl solutions by AFM. • Step retreat and step splitting behavior changed with the NaCl concentration. • Etch pit formation and development differed in each NaCl solution. • Step retreat and etch pit growth rates increased with the NaCl concentration. • We assessed the effects of temperature and NaCl concentration on these rates. - Abstract: This paper reports in situ observations on barite (0 0 1) surface dissolution behavior in 0.1–0.001 M NaCl solutions at 30 °C using atomic force microscopy (AFM). The step retreating on barite (0 0 1) surfaces changed with increasing NaCl solution concentrations. In solutions with a higher NaCl concentration (⩾0.01 M), many steps showed curved or irregular fronts during the later experimental stage, while almost all steps in solutions with a lower NaCl concentration exhibited straight or angular fronts, even during the late stage. The splitting phenomenon of the initial 〈h k 0〉 one-layer steps (7.2 Å) into two half-layer steps (3.6 Å) occurred in all NaCl solutions, while that of the initial [0 1 0] one-layer steps observed only in the 0.1 M NaCl solution. The step retreat rates increased with an increasing NaCl solution concentration. We observed triangular etch pit and deep etch pit formation in all NaCl solutions, which tended to form late in solutions with lower NaCl concentrations. The deep etch pit morphology changed with increasing NaCl solution concentrations. A hexagonal form elongated in the [0 1 0] direction was bounded by the {1 0 0}, {3 1 0}, and (0 0 1) faces in a 0.001 M NaCl solution, and a rhombic form was bounded by the {5 1 0} and (0 0 1) faces in 0.01 M and 0.1 M NaCl solutions. An intermediate form was observed in a 0.005 M NaCl solution, which was defined by {1 0 0}, a curved face tangent to the [0 1 0] direction, {3 1 0}, and (0 0 1) faces: the intermediate form appeared between the hexagonal and rhombic forms in

Long-term adaptation of methanol-fed thermophilic (55°C) sulfate-reducing reactors to NaCl

NARCIS (Netherlands)

Vallero, M.V.G.; Lettinga, G.; Lens, P.N.L.

2003-01-01

A laboratory-scale upflow anaerobic sludge bed (UASB) reactor was operated during 273 days at increasing NaCl concentrations (0.5-12.5 g NaCl l(-1)) to assess whether the stepwise addition of the salt NaCl results in the acclimation of that sludge. The 6.5-1 thermophilic (55 degreesC), sulfidogenic

Proteomic changes in Debaryomyces hansenii upon exposure to NaCl stress

DEFF Research Database (Denmark)

Gori, Klaus; Hébraud, Michel; Chambon, Christophe

2007-01-01

The proteome of the highly NaCl-tolerant yeast Debaryomyces hansenii was investigated by two-dimensional polyacrylamide gel electrophoresis (2D PAGE), and 47 protein spots were identified by matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF) followed by mass spectrometry (MS...... 7% and 4% of the rate in medium without NaCl. In addition, the number of protein spots detected on 2D gels prepared from cells exposed to 8% and 12% (w/v) NaCl exceeded less than 28% of the number of protein spots detected on 2D gels prepared from cells without added NaCl. Several proteins were...

Structural and electronic properties of thallium compounds

International Nuclear Information System (INIS)

Paliwal, Neetu; Srivastava, Vipul

2016-01-01

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Structural and electronic properties of thallium compounds

Energy Technology Data Exchange (ETDEWEB)

Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

2016-05-06

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Hygroscopic Behavior of Multicomponent Aerosols Involving NaCl and Dicarboxylic Acids.

Science.gov (United States)

Peng, Chao; Jing, Bo; Guo, Yu-Cong; Zhang, Yun-Hong; Ge, Mao-Fa

2016-02-25

Atmospheric aerosols are usually complex mixtures of inorganic and organic compounds. The hygroscopicity of mixed particles is closely related to their chemical composition and interactions between components, which is still poorly understood. In this study, the hygroscopic properties of submicron particles composed of NaCl and dicarboxylic acids including oxalic acid (OA), malonic acid (MA), and succinic acid (SA) with various mass ratios are investigated with a hygroscopicity tandem differential mobility analyzer (HTDMA) system. Both the Zdanovskii-Stokes-Robinson (ZSR) method and extended aerosol inorganics model (E-AIM) are applied to predict the water uptake behaviors of sodium chloride/dicarboxylic acid mixtures. For NaCl/OA mixed particles, the measured growth factors were significantly lower than predictions from the model methods, indicating a change in particle composition caused by chloride depletion. The hygroscopic growth of NaCl/MA particles was well described by E-AIM, and that of NaCl/SA particles was dependent upon mixing ratio. Compared with model predictions, it was determined that water uptake of the NaCl/OA mixture could be enhanced and could be closer to the predictions by addition of levoglucosan or malonic acid, which retained water even at low relative humidity (RH), leading to inhibition of HCl evaporation during dehydration. These results demonstrate that the coexisting hygroscopic species have a strong influence on the phase state of particles, thus affecting chemical interactions between inorganic and organic compounds as well as the overall hygroscopicity of mixed particles.

Proteomic analysis of the response to NaCl stress of Lactobacillus bulgaricus.

Science.gov (United States)

Li, Chun; Li, Pei-Zhao; Sun, Jin-Wei; Huo, Gui-Cheng; Liu, Li-Bo

2014-11-01

Lactobacillus bulgaricus is commonly used in dairy products as a starter culture. Its viability during freeze-drying is of commercial interest. Here a significant (p bulgaricus ATCC 11842 was achieved during freeze-drying when it was prestressed with 2 % (w/v) NaCl for 2 h in the late growth phase. To understand the mechanism of this stress-related viability improvement in L. bulgaricus, protein synthesis was analyzed by 2D difference gel electrophoresis. Nine protein spots were significantly altered by NaCl and were subsequently identified by peptide mass fingerprinting. The functions of the proteins included stress-related protein synthesis, amino acid biosynthesis, nucleotide biosynthesis, sugar metabolism, transport systems, and vitamin biosynthesis. These findings provide a considerable background regarding the NaCl stress response of L. bulgaricus.

NaCl stress impact on the key enzymes in glycolysis from Lactobacillus bulgaricus during freeze-drying.

Science.gov (United States)

Li, Chun; Sun, Jinwei; Qi, Xiaoxi; Liu, Libo

2015-01-01

The viability of Lactobacillus bulgaricus in freeze-drying is of significant commercial interest to dairy industries. In the study, L.bulgaricus demonstrated a significantly improved (p enzymes in glycolysis during 2% NaCl stress were studied. NaCl stress significantly enhanced (p enzymes (phosphofructokinase, pyruvate kinase, and lactate dehydrogenase) decreased during freeze-drying, and NaCl stress were found to improve activities of these enzymes before and after freeze-drying. However, a transcriptional analysis of the corresponding genes suggested that the effect of NaCl stress on the expression of the pfk2 gene was not obvious. The increased survival of freeze-dried cells of L. bulgaricus under NaCl stress might be due to changes in only the activity or translation level of these enzymes in different environmental conditions but have no relation to their mRNA transcription level.

Structural instability and ground state of the U{sub 2}Mo compound

Energy Technology Data Exchange (ETDEWEB)

Losada, E.L., E-mail: losada@cab.cnea.gov.ar [SIM" 3, Centro Atómico Bariloche, Comisión Nacional de Energía Atómica (Argentina); Garcés, J.E. [Gerencia de Investigación y Aplicaciones Nucleares, Comisión Nacional de Energía Atómica (Argentina)

2015-11-15

This work reports on the structural instability at T = 0 °K of the U{sub 2}Mo compound in the C11{sub b} structure under the distortion related to the C{sub 66} elastic constant. The electronic properties of U{sub 2}Mo such as density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11{sub b} structure can be interpreted as formed by parallel linear chains along the z-directions each one composed of successive U–Mo–U blocks. Hybridization due to electronic interactions inside the U–Mo–U blocks is slightly modified under the D{sub 6} distortion. The change in distance between chains modifies the U–U interaction and produces a split of f-states. The distorted structure is stabilized by a decrease in energy of the hybridized states, mainly between d-Mo and f-U states, together with the f-band split. Consequently, an induced Peierls distortion is produced in U{sub 2}Mo due to the D{sub 6} distortion. It is important to note that the results of this work indicate that the structure of the ground state of the U{sub 2}Mo compound is not the assumed C11{sub b} structure. It is suggested for the ground state a structure with hexagonal symmetry (P6 #168), ∼0.1 mRy below the energy of the recently proposed Pmmn structure. - Highlights: • Structural instability of the C11b compound due to the D6 deformation. • Induced Peierls distortion due to the D6 deformation. • Distorted structure is stabilized by hybridization and split of f-Uranium state. • P6 (#168) suggested ground state for the U{sub 2}Mo compound.

ELECTRONIC-STRUCTURE OF THE MISFIT-LAYER COMPOUND (SNS)(1.17)NBS2 DEDUCED FROM BAND-STRUCTURE CALCULATIONS AND PHOTOELECTRON-SPECTRA

NARCIS (Netherlands)

FANG, CM; ETTEMA, ARHF; HAAS, C; WIEGERS, GA; VANLEUKEN, H; DEGROOT, RA

1995-01-01

In order to understand the electronic structure of the misfit-layer compound (SnS)(1.17)NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)(1.20)NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

Molecular design chemical structure generation from the properties of pure organic compounds

CERN Document Server

Horvath, AL

1992-01-01

This book is a systematic presentation of the methods that have been developed for the interpretation of molecular modeling to the design of new chemicals. The main feature of the compilation is the co-ordination of the various scientific disciplines required for the generation of new compounds. The five chapters deal with such areas as structure and properties of organic compounds, relationships between structure and properties, and models for structure generation. The subject is covered in sufficient depth to provide readers with the necessary background to understand the modeling

Anti-trypanosomal activities and structural chemical properties of selected compound classes.

Science.gov (United States)

Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje; Mathein, Daniela; Merget, Benjamin; Sotriffer, Christoph A; Stich, August; Krohne, Georg; Engstler, Markus; Bringmann, Gerhard; Holzgrabe, Ulrike

2015-02-01

Potent compounds do not necessarily make the best drugs in the market. Consequently, with the aim to describe tools that may be fundamental for refining the screening of candidates for animal and preclinical studies and further development, molecules of different structural classes synthesized within the frame of a broad screening platform were evaluated for their trypanocidal activities, cytotoxicities against murine macrophages J774.1 and selectivity indices, as well as for their ligand efficiencies and structural chemical properties. To advance into their modes of action, we also describe the morphological and ultrastructural changes exerted by selected members of each compound class on the parasite Trypanosoma brucei. Our data suggest that the potential organelles targeted are either the flagellar pocket (compound 77, N-Arylpyridinium salt; 15, amino acid derivative with piperazine moieties), the endoplasmic reticulum membrane systems (37, bisquaternary bisnaphthalimide; 77, N-Arylpyridinium salt; 68, piperidine derivative), or mitochondria and kinetoplasts (88, N-Arylpyridinium salt; 68, piperidine derivative). Amino acid derivatives with fumaric acid and piperazine moieties (4, 15) weakly inhibiting cysteine proteases seem to preferentially target acidic compartments. Our results suggest that ligand efficiency indices may be helpful to learn about the relationship between potency and chemical characteristics of the compounds. Interestingly, the correlations found between the physico-chemical parameters of the selected compounds and those of commercial molecules that target specific organelles indicate that our rationale might be helpful to drive compound design toward high activities and acceptable pharmacokinetic properties for all compound families.

Crystal structure of the Ce2Ni2Zn15 compound

International Nuclear Information System (INIS)

Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.; Cherny, R.; Yvon, K.

1996-01-01

A structure of a new ternary compound of the composition Ce2Ni2Zn15 (sp.gr.R3-barm,a=0.9080(3) nm, c=1.3294(3) nm) was determined on single-crystal and powder specimens. The study was performed on a Philips PW1100 automatic diffractometer and a DRON-4.07 powder diffractometer. The Ce2Ni2Zn15 compound is crystallized in the Ce2Al2Co15 structure type with the aluminum positions being occupied by nickel and cobalt positions being occupied by zinc

Structure and magnetic properties of Y2Fe17-xMnx compounds (x=0-6)

International Nuclear Information System (INIS)

Wang Yingang; Zhejiang Univ., Hangzhou; Yang Fuming; Chen Changpin; Tang Ning; Pan Hongge; Zhejiang Univ., Hangzhou; Wang Qidong

1996-01-01

The effect of Mn on structure and magnetic properties of Y 2 Fe 17-x Mn x compounds has been studied. Substitution of Mn for Fe does not change the structure of Y 2 Fe 17 , and all the Y 2 Fe 17-x Mn x compounds crystallize in Th 2 Ni 17 structure. The lattice constants first increase, then slightly decrease, and finally increase again. The Curie temperature of Y 2 Fe 17-x Mn x compounds first increases, shows a maximum at x=0.3, and then decreases again. The saturation magnetization of Y 2 Fe 17-x Mn x compounds decreases dramatically with increasing Mn content. The moments of Mn atoms in these compounds are also discussed. (orig.)

Synthesis, Structure, and Fluorescence of a Novel Cadmium Compound

Science.gov (United States)

Yao, Zhong-Liang; Chen, Wen-Tong

2017-12-01

A novel cadmium compound, [(CdI3)2(μ2-I)]2(Me2-4,4'-H2bipy)3 (1) (Me = methyl; 4,4'-bipy = 4,4'-bipyridine) with the Me2-4,4'-H2bipy moiety generated in situ, has been prepared through a solvothermal reaction and structurally characterized by X-ray single crystal diffraction analysis. Compound 1 is characterized by an isolated structural motif, consisting of [(CdI3)2(μ2-I)]3- anions and Me2-4,4'-H2bipy2+ cations. The [(CdI3)2(μ2-I)]3- anions and Me2-4,4'-H2bipy2+ cations interconnect together via C-H···I hydrogen-bonding interactions to complete a three-dimensional (3D) supramolecular network. Solid state fluorescent spectrum reveals an emission band in the violet region.

DNA scanning mechanism of T4 endonuclease V. Effect of NaCl concentration on processive nicking activity

International Nuclear Information System (INIS)

Gruskin, E.A.; Lloyd, R.S.

1986-01-01

T4 endonuclease V is a pyrimidine dimer-specific endonuclease which generates incisions in DNA at the sites of pyrimidine dimers by a processive reaction mechanism. A model is presented in which the degree of processivity is directly related to the efficacy of the one-dimensional diffusion of endonuclease V on DNA by which the enzyme locates pyrimidine dimers. The modulation of the processive nicking activity of T4 endonuclease V on superhelical covalently closed circular DNA (form I) which contains pyrimidine dimers has been investigated as a function of the ionic strength of the reaction. Agarose gel electrophoresis was used to separate the three topological forms of the DNA which were generated in time course reactions of endonuclease V with dimer-containing form I DNA in the absence of NaCl, and in 25, 50, and 100 mM NaCl. The degree of processivity was evaluated in terms of the mass fraction of form III (linear) DNA which was produced as a function of the fraction of form I DNA remaining. Processivity is maximal in the absence of NaCl and decreases as the NaCl concentration is increased. At 100 mM NaCl, processivity is abolished and endonuclease V generates incisions in DNA at the site of dimers by a distributive reaction mechanism. The change from the distributive to a processive reaction mechanism occurs at NaCl concentrations slightly below 50 mM. The high degree of processivity which is observed in the absence of NaCl is reversible to the distributive mechanism, as demonstrated by experiments in which the NaCl concentration was increased during the time course reaction. In addition, unirradiated DNA inhibited the incision of irradiated DNA only at NaCl concentrations at which processivity was observed

Structural investigation of a new antimicrobial thiazolidine compound

Energy Technology Data Exchange (ETDEWEB)

Cozar, I. B.; Pîrnău, A. [National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath Street, RO-400293 Cluj-Napoca (Romania); Vedeanu, N.; Nastasă, C. [Iuliu Hatieganu University of Medicine and Pharmacy, Faculty of Pharmacy, RO-400023 Cluj-Napoca (Romania)

2013-11-13

Thiazoles and their derivatives have attracted the interest over the last decades because of their varied biological activities: antibacterial, antiviral, antifungal, inflammation or in the treatment of allergies. A new synthesized compound 3-[2-(4-Methyl-2-phenyl-thiazol-5-yl)-2-oxo-ethyl]-thazolidine-2,4-dione was investigated by FT-IR, FT-Raman, {sup 1}H, {sup 13}C NMR spectroscopies and also by DFT calculations at B3LYP/6-31G(d) level of theory. The very good correlation found between the experimental and theoretical data shows that the optimized molecular structure is very close to reality. Also the NMR spectra show a monomeric behaviour of this compound in solutions.

Structure-based virtual screening and characterization of a novel IL-6 antagonistic compound from synthetic compound database

Directory of Open Access Journals (Sweden)

Wang J

2016-12-01

Full Text Available Jing Wang,1,* Chunxia Qiao,1,* He Xiao,1 Zhou Lin,1 Yan Li,1 Jiyan Zhang,1 Beifen Shen,1 Tinghuan Fu,2 Jiannan Feng1 1Department of Molecular Immunology, Beijing Institute of Basic Medical Sciences, 2First Affiliated Hospital of PLA General Hospital, Beijing, People’s Republic of China *These authors contributed equally to this work Abstract: According to the three-dimensional (3D complex structure of (hIL-6·hIL-6R·gp 1302 and the binding orientation of hIL-6, three compounds with high affinity to hIL-6R and bioactivity to block hIL-6 in vitro were screened theoretically from the chemical databases, including 3D-Available Chemicals Directory (ACD and MDL Drug Data Report (MDDR, by means of the computer-guided virtual screening method. Using distance geometry, molecular modeling and molecular dynamics trajectory analysis methods, the binding mode and binding energy of the three compounds were evaluated theoretically. Enzyme-linked immunosorbent assay analysis demonstrated that all the three compounds could block IL-6 binding to IL-6R specifically. However, only compound 1 could effectively antagonize the function of hIL-6 and inhibit the proliferation of XG-7 cells in a dose-dependent manner, whereas it showed no cytotoxicity to SP2/0 or L929 cells. These data demonstrated that the compound 1 could be a promising candidate of hIL-6 antagonist. Keywords: virtual screening, structural optimization, human interlukin-6, small molecular antagonist, XG-7 cells, apoptosis

Structural and magnetic properties of MnCo1-xVxGe compounds

International Nuclear Information System (INIS)

Meng, G.H.; Tegus, O.; Zhang, W.G.; Song, L.; Huang, J.H.

2010-01-01

The structural and magnetic properties of MnCo 1-x V x Ge (x = 0.00, 0.02, 0.04, 0.06, 0.08, 0.10, 0.20 and 0.30) compounds were investigated by means of X-ray diffraction, scanning electron microscopy and magnetization measurements. The MnCo 1-x V x Ge compounds crystallize in the orthorhombic TiNiSi-type crystal structure for x ≤ 0.02 and in the hexagonal Ni 2 In-type structure for x > 0.02. The magnetization measurements show that the MnCo 1-x V x Ge compounds exhibit a complex magnetic behavior. The Curie temperature can be tuned from 360 K to 148 K by increasing x. The maximal magnetic-entropy change is 3.9 J/kg K for x = 0.06 at a field change from 0 to 1.5 T at about 265 K.

Crystal structure and magnetism of layered perovskites compound EuBaCuFeO5

Science.gov (United States)

Lal, Surender; Mukherjee, K.; Yadav, C. S.

2018-04-01

Layered perovskite compounds have interesting multiferroic properties.YBaCuFeO5 is one of the layered perovskite compounds which have magnetic and dielectric transition above 200 K. The multiferroic properties can be tuned with the replacement of Y with some other rare earth ions. In this manuscript, structural and magnetic properties of layered perovskite compound EuBaCuFeO5 have been investigated. This compound crystallizes in the tetragonal structure with P4mm space group and is iso-structural with YBaCuFeO5. The magnetic transition has been found to shift to 120 K as compared to YBaCuFeO5 which has the transition at 200 K. This shift in the magnetic transition has been ascribed to the decrease in the chemical pressure that relaxes the magnetic moments.

Structure and bonding in gold compounds

International Nuclear Information System (INIS)

Parish, R.V.

1988-01-01

Recent developments in chemical applications of 197 Au Moessbauer spectroscopy are reviewed. For gold(I) and gold(III), systematic variations in isomer shift and quadrupole splitting are seen as the ligands are changed; the effects of change in coordination number of the gold atoms are also systematic. Data for gold(II) systems involving gold-gold bonds lie between those for corresponding gold(I) and gold(III) materials, showing a small increase in isomer shift and a larger increase in quadrupole splitting as the oxidation state decreases; these trends are explained in terms of the structures. Data for mixed-metal cluster compounds are much more sensitive to structural effects than in homonuclear clusters. Both sets of data show systematic changes with increase in the number of metal atoms to which the gold atom is bound. The connectivity also influences the recoil-free fraction. (orig.)

Magnetic and structural properties of yellow europium oxide compound and Eu(OH)3

International Nuclear Information System (INIS)

Lee, Dongwook; Seo, Jiwon; Valladares, Luis de los Santos; Avalos Quispe, O.; Barnes, Crispin H.W.

2015-01-01

A new material based on a yellow europium oxide compound was prepared from europium oxide in a high vacuum environment. The structural and magnetic properties of the material were investigated. Owing to the absence of a crystal structure, the material exhibited a disordered magnetic behavior. In a reaction with deionized (DI) water without applied heat, the compound assumed a white color as soon as the DI water reached the powder, and the structure became polycrystalline Eu(OH) 3 . The magnetic properties, such as the thermal hysteresis, disappeared after the reaction with DI water, and the magnetic susceptibility of the yellow oxide compound weakened. The magnetic properties of Eu(OH) 3 were also examined. Although Eu 3+ is present in Eu(OH) 3 , a high magnetic moment due to the crystal field effect was observed. - Graphical abstract: (top left) Optical image of the yellow europium oxide compound. (top right) Optical image of the product of DI water and yellow europium oxide. (bottom) Magnetization curves as a function of temperature measured in various magnetic field. - Highlights: • We prepared a new material based on a yellow europium oxide compound from europium oxide. • We characterized the magnetic properties of the material which exhibits a disordered magnetic behavior such as thermal hysteresis. • The compound turned white (Eu(OH) 3 ) as soon as the DI water reached the powder. • The thermal hysteresis disappeared after the reaction with DI water and the magnetic susceptibility of the yellow oxide compound weakened

Direct synthesis of solid and hollow carbon nanospheres over NaCl crystals using acetylene by chemical vapour deposition

Energy Technology Data Exchange (ETDEWEB)

Chandra Kishore, S.; Anandhakumar, S.; Sasidharan, M., E-mail: sasidharan.m@res.srmuniv.ac.in

2017-04-01

Highlights: • Hollow and solid carbon nanospheres were synthesized by CVD method. • NaCl was used as template for direct growth of carbon nanospheres. • Separation of NaCl from the mixture is made easy by dissolving in water. • The hollow carbon nanospheres exhibit high specific capacity in Li-ion batteries than the graphite anodes. - Abstract: Carbon nanospheres (CNS) with hollow and solid morphologies have been synthesised by a simple chemical vapour deposition method using acetylene as a carbon precursor. Sodium chloride (NaCl) powder as a template was used for the direct growth of CNS via facile and low-cost approach. The effect of various temperatures (500 °C, 600 °C and 700 °C) and acetylene flow rates were investigated to study the structural evolution on the carbon products. The purified CNS thus obtained was characterized by various physicochemical techniques such as X-ray diffraction (XRD), scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), Raman spectroscopy, and cyclicvoltametry. The synthesised hollow nanospheres were investigated as anode materials for Li-ion batteries. After 25 cycles of repeated charge/discharge cycles, the discharge and charge capacities were found to be 574 mAh/g and 570 mAh/g, respectively which are significantly higher than the commercial graphite samples.

Effects of different NaCl Concentrations on germination and ...

African Journals Online (AJOL)

USER

Salinity refers to the salt content of any given system. By nature, arid .... Effect of varying concentrations of NaCl on seed germination of Amaranthus hybridus in percentages. .... Osmotic differences could explain this phenomenon where by ...

Nano-sized precipitated formations in irradiated NaCl

NARCIS (Netherlands)

Sugonyako, Anton V.

2007-01-01

The interest in the formation of radiation damage in alkali halides and in particular, in NaCl, is stimulated by the fact that rock-salt in stable geological formations is a prominent candidate medium for storage of high-level waste (HLW) of nuclear power plants. Since the 1950s, scientists and

Multivariate characterisation and quantitative structure-property relationship modelling of nitroaromatic compounds

Energy Technology Data Exchange (ETDEWEB)

Joensson, S. [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)], E-mail: sofie.jonsson@nat.oru.se; Eriksson, L.A. [Department of Natural Sciences and Orebro Life Science Center, Orebro University, 701 82 Orebro (Sweden); Bavel, B. van [Man-Technology-Environment Research Centre, Department of Natural Sciences, Orebro University, 701 82 Orebro (Sweden)

2008-07-28

A multivariate model to characterise nitroaromatics and related compounds based on molecular descriptors was calculated. Descriptors were collected from literature and through empirical, semi-empirical and density functional theory-based calculations. Principal components were used to describe the distribution of the compounds in a multidimensional space. Four components described 76% of the variation in the dataset. PC1 separated the compounds due to molecular weight, PC2 separated the different isomers, PC3 arranged the compounds according to different functional groups such as nitrobenzoic acids, nitrobenzenes, nitrotoluenes and nitroesters and PC4 differentiated the compounds containing chlorine from other compounds. Quantitative structure-property relationship models were calculated using partial least squares (PLS) projection to latent structures to predict gas chromatographic (GC) retention times and the distribution between the water phase and air using solid-phase microextraction (SPME). GC retention time was found to be dependent on the presence of polar amine groups, electronic descriptors including highest occupied molecular orbital, dipole moments and the melting point. The model of GC retention time was good, but the precision was not precise enough for practical use. An important environmental parameter was measured using SPME, the distribution between headspace (air) and the water phase. This parameter was mainly dependent on Henry's law constant, vapour pressure, log P, content of hydroxyl groups and atmospheric OH rate constant. The predictive capacity of the model substantially improved when recalculating a model using these five descriptors only.

Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

International Nuclear Information System (INIS)

Ouardi, Siham

2012-01-01

This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co 2 MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi 1-x M x Sn (where M=Sc, V and 0 0.26 Sc 0.04 Zr 0.35 Hf 0.35 Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi 0.3 Zr 0.35 Hf 0.35 Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk sensitive HAXPES. The linear behavior of the spectra close to εF proves the bulk origin of Dirac-cone type density of states. Furthermore, a systematic study on the optical and transport properties of PtYSb is presented. The compound exhibits promising thermoelectric properties with a high figure of merit (ZT=0.2) and a Hall mobility μh of 300 cm 2 /Vs at 350 K. The last part of this thesis describes the linear dichroism in angular-resolved photoemission from the valence band

Electronic structure and physical properties of Heusler compounds for thermoelectric and spintronic applications

Energy Technology Data Exchange (ETDEWEB)

Ouardi, Siham

2012-03-19

This thesis focuses on synthesis as well as investigations of the electronic structure and properties of Heusler compounds for spintronic and thermoelectric applications. The first part reports on the electronic and crystal structure as well as the mechanical, magnetic, and transport properties of the polycrystalline Heusler compound Co{sub 2}MnGe. The crystalline structure was examined in detail by extended X-ray absorption fine structure spectroscopy and anomalous X-ray diffraction. The low-temperature magnetic moment agrees well with the Slater-Pauling rule and indicates a half-metallic ferromagnetic state of the compound, as is predicted by ab-initio calculations. Transport measurements and hard X-ray photoelectron spectroscopy (HAXPES) were performed to explain the electronic structure of the compound. A major part of the thesis deals with a systematical investigation of Heusler compounds for thermoelectric applications. This thesis focuses on the search for new p-type Heusler compounds with high thermoelectric efficiency. The substitutional series NiTi{sub 1-x}M{sub x}Sn (where M=Sc, V and 0structure and transport properties. The results show the possibility to create n-type and p-type thermoelectrics within one Heusler compound. The pure compounds showed n-type behavior, while under Sc substitution the system switched to p-type behavior. A maximum Seebeck coefficient of +230 {mu}V/K (350 K) was obtained for NiTi{sub 0.26}Sc{sub 0.04}Zr{sub 0.35}Hf{sub 0.35}Sn. HAXPES valence band measurement show massive in gap states for the parent compounds NiTiSn, CoTiSb and NiTi{sub 0.3}Zr{sub 0.35}Hf{sub 0.35}Sn. This proves that the electronic states close to the Fermi energy play a key role for the behavior of the transport properties. Furthermore, the electronic structure of the gapless Heusler compounds PtYSb, PtLaBi and PtLuSb were investigated by bulk

Applicability of iron phosphate glass medium for loading NaCl originated from seawater used for cooling the stricken power reactors

International Nuclear Information System (INIS)

Amamoto, Ippei; Kobayashi, Hidekazu; Yokozawa, Takuma; Yamashita, Teruo; Nagai, Takayuki; Kitamura, Naoto; Takebe, Hiromichi; Mitamura, Naoki; Tsuzuki, Tatsuya

2013-01-01

As the part of investigation for immobilization of the sludge as one of the radioactive wastes arising from the treatment of contaminated water at Fukushima Dai-ichi nuclear power plant, applicability of vitrification method has been evaluated as a candidate technique. The aim of this study is to evaluate the influence of NaCl as one of the main constituents of sludge, on glass formation and glass properties. Two kinds of iron phosphate glass (IPG) media in the xFe 2 O 3 -(100-x)P 2 O 5 , with x=30 and 35 (mol%) were chosen and the glass formation, structure and properties including density, coefficient of thermal expansion, glass transition temperature, onset crystallization temperature and chemical durability of NaCl-loaded IPG were studied. The results are summarized as follows. Sodium chloride, NaCl could be loaded into IPG medium as Na 2 O and Cl contents and their loading ratio could be up to 19 and 15 mol%, respectively. Majority of Cl content of raw material NaCl was thought to be volatilized during glass melting. Loading NaCl into IPG induces to de-polymerize glass network of phosphate chains, leads to decrease both glass transition and onset crystallization temperatures, and to increase coefficient of thermal expansion. NaCl-loaded IPG indicated good chemical durability in case of using 35Fe 2 O 3 - 65P 2 O 5 medium. (authors)

Structural and physical effects of aroma compound binding to native starch granules

DEFF Research Database (Denmark)

Jørgensen, Anders Dysted; Jensen, Susanne L.; Ziegler, Gregory

2012-01-01

, potato and pea starches used represent different typical structural and chemical starch characteristics. Retention of the different aroma compounds varied from a few to one hundred percent and starch was found to induce as well as reduce aroma evaporation depending on the aroma compound and the starch...

Spatial structure of compound dither in L/H transition

International Nuclear Information System (INIS)

Toda, Shinichiro; Itoh, Kimitaka; Itoh, Sanae I.; Yagi, Masatoshi; Fukuyama, Atsushi

2000-03-01

To study the plasma evolution and spatial structure at the L/H transition, the double hysteresis is examined by use of the 1-dimensional transport model equations. Three mechanisms for the bipolar losses, i.e., the loss cone loss, collisional bulk viscosity loss of ions and the anomalous loss are simultaneously retained. Five-fold multiple bifurcations are found to exist at the plasma edge, similar to the previous 0-dimensional study. Double hysteresis causes a self-generated oscillation, which is attributed to the compound dither, a kind of ELMs. Spatio-temporal evolution of the compound dither is analyzed. (author)

New intermetallic compounds Ln(Ag, AL)4 (Ln-Y, Gd, Tb, Dy) and their structure

International Nuclear Information System (INIS)

Kuz'ma, Yu.B.; Stel'makhovich, B.M.

1990-01-01

By the methods of X-ray analysis crystal structure of compounds Ln(Ag,Al) 4 , where Ln-Y, Gd, Tb, Dy, posessing rhombic structure, is determined. The intermetallics have been prepared for the first time. Ways of atom distribution and their coordinates in DyAg 0.55 Al 3.45 structure (a=0.4296(1), b=04179(1), c=0.9995(3), R=0.093) are specified. Other compounds are formed in case of LnAgAl 3 compositions. Interatomic distances in Dy(Ag,Al) 4 structure are considered. A supposition is made on the formation in Ln-Ag-Al systems of a greater number of intermetallic compounds

Heterogeneous Ice Nucleation Ability of NaCl and Sea Salt Aerosol Particles at Cirrus Temperatures

Science.gov (United States)

Wagner, Robert; Kaufmann, Julia; Möhler, Ottmar; Saathoff, Harald; Schnaiter, Martin; Ullrich, Romy; Leisner, Thomas

2018-03-01

In situ measurements of the composition of heterogeneous cirrus ice cloud residuals have indicated a substantial contribution of sea salt in sampling regions above the ocean. We have investigated the heterogeneous ice nucleation ability of sodium chloride (NaCl) and sea salt aerosol (SSA) particles at cirrus cloud temperatures between 235 and 200 K in the Aerosol Interaction and Dynamics in the Atmosphere aerosol and cloud chamber. Effloresced NaCl particles were found to act as ice nucleating particles in the deposition nucleation mode at temperatures below about 225 K, with freezing onsets in terms of the ice saturation ratio, Sice, between 1.28 and 1.40. Above 225 K, the crystalline NaCl particles deliquesced and nucleated ice homogeneously. The heterogeneous ice nucleation efficiency was rather similar for the two crystalline forms of NaCl (anhydrous NaCl and NaCl dihydrate). Mixed-phase (solid/liquid) SSA particles were found to act as ice nucleating particles in the immersion freezing mode at temperatures below about 220 K, with freezing onsets in terms of Sice between 1.24 and 1.42. Above 220 K, the SSA particles fully deliquesced and nucleated ice homogeneously. Ice nucleation active surface site densities of the SSA particles were found to be in the range between 1.0 · 1010 and 1.0 · 1011 m-2 at T < 220 K. These values are of the same order of magnitude as ice nucleation active surface site densities recently determined for desert dust, suggesting a potential contribution of SSA particles to low-temperature heterogeneous ice nucleation in the atmosphere.

Imbibition and percentage of germination of cape gooseberry (Physalis peruviana L. seeds under NaCl stress

Directory of Open Access Journals (Sweden)

Miranda Diego

2010-04-01

Full Text Available

In Colombia cape gooseberry is often grown on salt affected soils. The present study evaluated the effect of increasing NaCl concentrations on imbibition and percentage of germination of ‘Colombia’ ecotype cape gooseberry seeds. Under controlled laboratory conditions (25/20°C day/night temperature, 80% relative humidity, and a 12 hour photoperiod, the seeds were subjected to 0, 30, 60, 90 and 120 mM NaCl concentrations (corresponding to respective electrical conductivity levels of 0.8, 3.0, 6.0, 9.0, and 12.2 dS m-1, during an evaluation period of 299 hours. A significantly lower imbibition level, expressed as 35% of the fresh weight accumulated by the control seeds, was observed in the 120 mM NaCl treatment. At the end of the experiment, respective germination percentages of 97.6% and 96.4% were recorded in the salt-free seeds and in those exposed to 30 mM NaCl. In contrast, only 62.5% of those seeds treated with 120 mM NaCl germinated. Root malformations such as lack of elongation were observed in the highest NaCl concentration treatment. Regarding its germination process, cape gooseberry can be classified as moderately tolerant to sodium. In effect, after 299 h of treatment, there was no statistical difference in imbibition level or percentage of germination between the 0, 30 and 60 mM NaCl treatments.

The electronic structure of ordered binary Co-Pt compounds

NARCIS (Netherlands)

Kootte, A.; Haas, C.; Groot, R.A. de

1991-01-01

In this article we present the results of spin-polarized band-structure calculations on the ordered binary compounds of Co-Pt. Comparison is made with experimental values for the magnetic moments. The results of our calculations show a non-local magnetic moment behaviour in these systems.

Phase equilibria and crystalline structure of compounds in the Lu-Al and Lu-Cu-Al systems

International Nuclear Information System (INIS)

Kuz'ma, Yu.B.; Stel'makhovich, B.M.; Galamushka, L.I.

1992-01-01

Phase equilibria and crystal structure of compounds in Lu-Al and Lu-Cu-Al systems were studied. Existence of Lu 2 Al compound having the structure of the PbCl 2 type is ascertained. Diagram of phase equilibria of Lu-Cu-Al system at 870 K is plotted. Compounds Lu 2 (Cu,Al) 17 (the Th 2 Zn 17 type structure), Lu(Cu,Al) 5 (CaCu 5 type structure), Lu 6 (Cu,Al) 23 (Th 6 Mn 23 type structure) and ∼ LuCuAl 2 have been prepared for the first time. Investigation of component interaction in Lu-Cu-Al system shows that the system is similar to previously studied systems Dy-Cu-Al and Er-Cu-Al. The main difference consists in the absence of LuCuAl 3 compound with rhombic structure of the CeNi 2+x Sb 2-x type in the system investigated

Chemical structure of bismuth compounds determines their gastric ulcer healing efficacy and anti-Helicobacter pylori activity.

Science.gov (United States)

Sandha, G S; LeBlanc, R; Van Zanten, S J; Sitland, T D; Agocs, L; Burford, N; Best, L; Mahoney, D; Hoffman, P; Leddin, D J

1998-12-01

The recognition of the role of Helicobacter pylori in the pathogenesis of peptic ulcer disease has led to renewed interest in bismuth pharmacology since bismuth compounds have both anti-Helicobacter pylori and ulcer healing properties. The precise chemical structure of current bismuth compounds is not known. This has hindered the development of new and potentially more efficacious formulations. We have created two new compounds, 2-chloro-1,3-dithia-2-bismolane (CDTB) and 1,2-[bis(1,3-dithia-2-bismolane)thio]ethane (BTBT), with known structure. In a rat model of gastric ulceration, BTBT was comparable to, and CDTB was significantly less effective than colloidal bismuth subcitrate in healing cryoprobe-induced ulcers. However, both BTBT and CDTB inhibited H. pylori growth in vitro at concentrations <1/10 that of colloidal bismuth subcitrate. The effects on ulcer healing are not mediated by suppression of acid secretion, pepsin inhibition, or prostaglandin production. Since all treated animals received the same amount of elemental bismuth, it appears that the efficacy of bismuth compounds varies with compound structure and is not simply dependent on the delivery of bismuth ion. Because the structure of the novel compounds is known, our understanding of the relationship of bismuth compound structure and to biologic activity will increase. In the future it may be possible to design other novel bismuth compounds with more potent anti-H. pylori and ulcer healing effects.

Inhibition of Corrosion of Carbon Steel in 3.5% NaCl Solution by Myrmecodia Pendans Extract

Directory of Open Access Journals (Sweden)

Atria Pradityana

2016-01-01

Full Text Available Inhibitor is a substance that is added to the corrosive media to inhibit corrosion rate. Organic inhibitors are preferred to inorganic ones since they are environmentally friendly. One of the organic compounds which is rarely reported as a corrosion inhibitor is Myrmecodia Pendans. The organic compounds can be adsorbed on the metal surface and block the active surface to reduce the rate of corrosion. In this study, the used pipe was carbon steel API 5L Grade B with 3.5% NaCl solution as the corrosion medium. The objective of this research was to analyze the inhibition mechanism Myrmecodia Pendans towards carbon steel in a corrosion medium. Concentration variations of extract Myrmecodia Pendans were 0–500 ppm. Fourier Transform Infrared (FTIR was used for chemical characterization of Myrmecodia Pendans. Polarization and Electrochemical Impedance Spectroscopy (EIS were used to measure the corrosion rate and behaviour. From the electrochemical measurements, it was found that the addition of 400 mg/L inhibitor gave the highest inhibition efficiency. Myrmecodia Pendans acted as a corrosion inhibitor by forming a thin layer on the metal surface.

Magnetic structure and phase formation of magnetocaloric Mn-Fe-P-X compounds

NARCIS (Netherlands)

Ou, Z.Q.

2013-01-01

This thesis presents a study of the crystal and magnetic structure, the magnetocaloric effect and related physical properties in Mn-Fe-P-X compounds. The influences of boron addition in (Mn,Fe)2(P,As) compounds have been studied. It is found that boron atoms occupy interstitial sites within the

Tolerance of soil flagellates to increased NaCl levels

DEFF Research Database (Denmark)

Ekelund, Flemming

2002-01-01

The ability of heterotrophic flagellates to survive and adapt to increasing salinities was investigated in this study. Whole soil samples were subjected to salinities corresponding to marine conditions and clonal cultures were used to perform growth and adaptation experiments at a wide range...... of different salinities (0-50 ppm). More morphotypes tolerant to elevated NaCl levels were found in road verge soil that was heavily exposed to de-icing salt than in less exposed soils, though there were fewer tolerant than intolerant morphotypes in all soils examined. Heterotrophic flagellates isolated...... on a freshwater medium from a non-exposed soil were unable to thrive at salinities above 15 ppt, and showed reduced growth rates even at low salt salinities (1-5 ppt). The findings suggest that heterotrophic soil flagellates are less tolerant to NaCl than their aquatic relatives, possibly due to their long...

Effects of exogenous salinity (NaCl) gradient on Cd release in acidified contaminated brown soil

Science.gov (United States)

Zhang, Lina; Rong, Yong; Mao, Li; Gao, Zhiyuan; Liu, Xiaoyu; Dong, Zhicheng

2018-02-01

Taking acidified Cd contaminated brown soil in Yantai as the research object, based on different exogenous salinity (NaCl) gradient (0%, 0.3%, 0.6%, 0.9%, 1.5%, 2% and 5%), indoor simulation experiments of Cd release were carried out after field investigation. Results showed that there was a significantly positive relation (r>0.90) between Cd release concentration/amount/ratio and exogenous salt (NaCl). Besides, the more exogenous salt (NaCl) was added; maximum release concentration/amount of Cd appeared the earlier. It was found that exogenous salt (NaCl) addition could obviously promote Cd release from acidified Cd contaminated brown soil. It was believed that this could be mainly due to the cation exchange between Cd2+ and Na+, together with the dissociation and/or complexation between Cl- and Cd2+. In addition, available adsorption sites reduction by exchange base in soil causing Cd changed from solid state to soil solution was also a probable reason.

Electronic structure of the misfit-layer compound (SnS)1.17NbS2 deduced from band-structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, C.M.; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

1995-01-01

In order to understand the electronic structure of the misfit-layer compound (SnS)1.17NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)1.20NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

The equation of state of B2-type NaCl

International Nuclear Information System (INIS)

Ono, S

2010-01-01

The equation of state (EOS) of B2-type NaCl has been investigated to 270 GPa and 3000 K using the first-principles molecular dynamics method and high-pressure experiments in a diamond anvil cell. We used the high-pressure experimental data to determine the compressibility at room temperature, and used the generalized gradient approximation (GGA) and the projector augmented-wave method (PAW) in simulations to calculate the thermal pressure. A Vinet EOS fitted to the room temperature data yielded an isothermal bulk modulus of B T0 = 39.25 GPa and a pressure derivative of B T0 ' = 4.72. The high-temperature data from the first-principles calculations were fitted to the thermal pressure EOS. The resulting calculated parameters of the thermal pressure, αB T (V 0 ,T) and (δB T /δT) V , were 3.28 x 10 -3 (GPa/K) and 4.3 x10 -4 (GPa/K), respectively. A small volume dependence of the thermal pressure of B2-type NaCl was revealed from the analysis of our data. A significant temperature dependence of the calculated Grueneisen parameters was confirmed. This indicates that the conventional approach using the Mie-Grueneisen approximation is likely to have a significant uncertainty in determining the EOS for B2-type NaCl, and that an intrinsic anharmonicity should be considered to analyze the EOS.

Effect of NaCl on the hydric and hygric dilation behaviour of lime-cement mortar

NARCIS (Netherlands)

Lubelli, B.; van Hees, R.P.J.; Huinink, H.P.

2006-01-01

The mechanism of damage due to NaCl crystallization has not been clarified yet. Apart from crystallization pressure, other hypotheses have been proposed to explain the decay. Irreversible dilation during NaCl crystallization has been observed in a few cases but has never been studied in a systematic

Swelling/deswelling of polyacrylamide gels in aqueous NaCl solution

Indian Academy of Sciences (India)

Swelling kinetics of water-swollen polyacrylamide (PAAm) hydrogels (WSG) was investigated in various ... parameter, χ, were calculated and found to decrease with increase in [NaCl]. Collective ..... in other words, increase in hydrophilicity.

A new automated NaCl based robust method for routine production of gallium-68 labeled peptides

International Nuclear Information System (INIS)

Schultz, Michael K.; Mueller, Dirk; Baum, Richard P.; Leonard Watkins, G.; Breeman, Wouter A.P.

2013-01-01

A new NaCl based method for preparation of gallium-68 labeled radiopharmaceuticals has been adapted for use with an automated gallium-68 generator system. The method was evaluated based on 56 preparations of [ 68 Ga]DOTATOC and compared to a similar acetone-based approach. Advantages of the new NaCl approach include reduced preparation time ( 97%), and specific activity (>40 MBq nmole −1 [ 68 Ga]DOTATOC) and is well-suited for clinical production of radiopharmaceuticals. - Highlights: ► A NaCl based automated production of Ga-68-radiopharmaceuticals is described. ► Using 5 M NaCl for pre-purification of 68Ga eliminates the need for organic solvents. ► The method provides for high efficiency, specific activity, and radiochemical purity. ► The new method eliminates the need for the quality control by gas chromatography

High-pressure study of binary thorium compounds from first principles theory and comparisons with experiment

DEFF Research Database (Denmark)

Kanchana, V.; Vaitheeswaran, G.; Svane, A.

2014-01-01

transitions from NaCl to CsCl are found in ThP, ThAs, ThSb and ThSe at pressures of 26.1, 22.1, 8.1 and 23.2 GPa, respectively, in excellent agreement with experimental results. ThC, ThN and ThS are found to be stable in the NaCl structure, and ThBi and ThTe in the CsCl structure, for pressures below 50 GPa...

Recovery of phenol of industrial wastewaters with NaCl treatment

International Nuclear Information System (INIS)

Serna, Iveth; Torres, Jesus; Hoyos Bibian

2003-01-01

A technique for phenol recovery from residual wastewater, which has been made in an empiric way in some local industries, is explored in this work. It was carried out an experimental design that takes into account the concentration of NaCl as the entrance variable and the phenol recovery percentage as the exit variable. The statistical analysis of data determined that the best operation point is 25 Celsius degrade, with a initial ph between 2 and 3, an initial concentration of 6% and 21,5% for phenol and NaCl respectively, achieving a phenol recovery of 79 % with a phenol concentration in the organic phase of 83%. Besides the experimental part some theories are exposed dealing with the separation of a no electrolyte and water by salt addition

Study on the spectrum of photonic crystal cavity and its application in measuring the concentration of NaCl solution

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yun [Nanjing Agricultural Univ., Nanjing (China). Dept. of Physics; Wuxi Institute of Commerce, Wuxi (China). School of Electromechanical Technology; Xie, Xun; Hao, Jiong-Ju; Yang, Hong-Wei [Nanjing Agricultural Univ., Nanjing (China). Dept. of Physics; Yang, Ze-Kun [Lanzhou Univ. (China). School of Information Science and Engineering; Xu, Zhi-Gang [Nanjing Agricultural Univ., Nanjing (China). College of Agriculture

2017-07-01

In this article, we propose an approach to measure solution concentrations by using photonic crystal cavities. Based on the experimental data, the refractive index of a NaCl solution is proportional to the concentration. Filling the proposed photonic crystal cavity with a NaCl solution, we calculate the spectral transmission using the transfer matrix method. We found that the cavity transmittance was proportional to the refractive index of the NaCl solution, and thus we obtained a linear relationship between cavity transmittance and the concentration of the NaCl solution. The formula was found by fitting the simulation results with experimental data. Such a formula can be applied to the measurement of an unknown concentration of NaCl solution utilizing a photonic crystal cavity.

Influence of NaCl salinity on growth analysis of strawberry cv. Camarosa

Directory of Open Access Journals (Sweden)

H. Mirdehghan

2011-12-01

Full Text Available In order to study of salinity effect on growth analysis of strawberry, a greenhouse experiment was conducted in Vali-e-Asr University of Rafsanjan in 2010. This study was carried out RCBD design with 4 replications to determine the influence of salinity (30, 60, 90 Mmol and control with distilled water on strawberry growth analysis. Results indicated that relative growth rate (RGR, crop growth rate (CGR, leaf area ratio (LAR and dry matter accumulation were decreased with increasing salinity. The lowest RGR, CGR and LAR were observed in 90 Mmol NaCl salinity. Results also indicated that maximum dry matter accumulations were observed in 1050, 1200 and 1400 degree days in 30, 60 and 90 Mmol NaCl salinity, respectively. Water salinity more than 30 Mmol NaCl L-1 will decreased fresh fruit yield more than 50 percent in hydroponics strawberry production. Dry mass partitioning in NaCl-stressed plants was in favor of crown and petioles and at expense of root, stem and leaf whereas leaf, stem and root DM progressively declined with an increase in salinity.

Characteristics of injury and recovery of net NO3- transport of barley seedlings from treatments of NaCl

Science.gov (United States)

Klobus, G.; Ward, M. R.; Huffaker, R. C.

1988-01-01

The nature of the injury and recovery of nitrate uptake (net uptake) from NaCl stress in young barley (Hordeum vulgare L, var CM 72) seedlings was investigated. Nitrate uptake was inhibited rapidly by NaCl, within 1 minute after exposure to 200 millimolar NaCl. The duration of exposure to saline conditions determined the time of recovery of NO3- uptake from NaCl stress. Recovery was dependent on the presence of NO3- and was inhibited by cycloheximide, 6-methylpurine, and cerulenin, respective inhibitors of protein, RNA, and sterol/fatty acid synthesis. These inhibitors also prevented the induction of the NO3- uptake system in uninduced seedlings. Uninduced seedlings exhibited endogenous NO3- transport activity that appeared to be constitutive. This constitutive activity was also inhibited by NaCl. Recovery of constitutive NO3- uptake did not require the presence of NO3-.

[Effects of NaCl stress on cation contents in different pumpkin cultivars' seedlings].

Science.gov (United States)

Li, Wei-Xin; Chen, Gui-Lin; Ren, Liang-Yu; Wang, Peng

2008-03-01

With the seedlings of 19 pumpkin cultivars as test materials, this paper studied the variations of Na+, K+, Ca2+, Na+/K+, Na+/Ca2+, SN+, K+ and SNa+, ca2+ in their shoots and roots under the stress of 300 mmol NaCl x L(-1). The results showed that after an 8-day exposure to 300 mmol NaCl x L(-1), the Na+ content in the seedlings increased significantly while the K+ content decreased, resulting in the brokenness of ion balance. The root Na+ content, shoot Na+/K+ and Na+/Ca2+ ratios, and SNa+, K+ and SNa+, Ca2+ of Cucurbita moschata (Q1) were significantly higher than those of C. maxima (H2) and C. ficifolia (H3). The variation tendency of these parameters of different pumpkin cultivars' seedlings were nearly consistent with the salt injury index of the seedlings under NaCl stress, which further proved that the strong salt-tolerance of Q1 was related to the lower values of shoot Na+/K+, Na+/Ca2+, SNa+, K+ and SNa+, Ca2+, and the high contents of K+ and Ca2+, while the salt-sensitivity of H2 and H3 was related to the higher values of shoot Na+/K+, Na+/Ca2+, SNa+, K+ and SNa+, Ca2+, and low contents of K+ and Ca2+ under NaCl stress.

NaCl and osmolarity produce different responses in organum vasculosum of the lamina terminalis neurons, sympathetic nerve activity and blood pressure.

Science.gov (United States)

Kinsman, Brian J; Browning, Kirsteen N; Stocker, Sean D

2017-09-15

Changes in extracellular osmolarity stimulate thirst and vasopressin secretion through a central osmoreceptor; however, central infusion of hypertonic NaCl produces a greater sympathoexcitatory and pressor response than infusion of hypertonic mannitol/sorbitol. Neurons in the organum vasculosum of the lamina terminalis (OVLT) sense changes in extracellular osmolarity and NaCl. In this study, we discovered that intracerebroventricular infusion or local OVLT injection of hypertonic NaCl increases lumbar sympathetic nerve activity, adrenal sympathetic nerve activity and arterial blood pressure whereas equi-osmotic mannitol/sorbitol did not alter any variable. In vitro whole-cell recordings demonstrate the majority of OVLT neurons are responsive to hypertonic NaCl or mannitol. However, hypertonic NaCl stimulates a greater increase in discharge frequency than equi-osmotic mannitol. Intracarotid or intracerebroventricular infusion of hypertonic NaCl evokes a greater increase in OVLT neuronal discharge frequency than equi-osmotic sorbitol. Collectively, these novel data suggest that subsets of OVLT neurons respond differently to hypertonic NaCl versus osmolarity and subsequently regulate body fluid homeostasis. These responses probably reflect distinct cellular mechanisms underlying NaCl- versus osmo-sensing. Systemic or central infusion of hypertonic NaCl and other osmolytes readily stimulate thirst and vasopressin secretion. In contrast, central infusion of hypertonic NaCl produces a greater increase in arterial blood pressure (ABP) than equi-osmotic mannitol/sorbitol. Although these responses depend on neurons in the organum vasculosum of the lamina terminalis (OVLT), these observations suggest OVLT neurons may sense or respond differently to hypertonic NaCl versus osmolarity. The purpose of this study was to test this hypothesis in Sprague-Dawley rats. First, intracerebroventricular (icv) infusion (5 μl/10 min) of 1.0 m NaCl produced a significantly greater

Antileishmanial activities of dihydrochalcones from piper elongatum and synthetic related compounds. Structural requirements for activity.

Science.gov (United States)

Hermoso, Alicia; Jiménez, Ignacio A; Mamani, Zulma A; Bazzocchi, Isabel L; Piñero, José E; Ravelo, Angel G; Valladares, Basilio

2003-09-01

Two dihydrochalcones (1 and 2) were isolated from Piper elongatum Vahl by activity-guided fractionation against extracellular promastigotes of Leishmania braziliensis in vitro. Their structures were elucidated by spectral analysis, including homonuclear and heteronuclear correlation NMR experiments. Derivatives 3-7 and 20 synthetic related compounds (8-27) were also assayed to establish the structural requirements for antileishmanial activity. Compounds 1-11 that proved to be more active that ketoconazol, used as positive control, were further assayed against promastigotes of Leishmania tropica and Leishmania infantum. Compounds 7 and 11, with a C(6)-C(3)-C(6) system, proved to be the most promising compounds, with IC(50) values of 2.98 and 3.65 microg/mL, respectively, and exhibited no toxic effect on macrophages (around 90% viability). Correlation between the molecular structures and antileishmanial activity is discussed in detail.

Bottle gourd rootstock-grafting promotes photosynthesis by regulating the stomata and non-stomata performances in leaves of watermelon seedlings under NaCl stress.

Science.gov (United States)

Yang, Yanjuan; Yu, Li; Wang, Liping; Guo, Shirong

2015-08-15

Previously, we found that the amelioration of photosynthetic capacity by bottle gourd (Lagenaria siceraria Standl.) rootstock in watermelon seedlings (Citrullus lanatus [Thunb.] Mansf.) with salt treatment might be closely related to the enzymes in Calvin cycle such as ribulose-1,5-bisphosphate carboxylase/oxygenase (Rubisco) (Yang et al., 2012). We confirmed this and showed more details in this study that improved photosynthesis of watermelon plants by bottle gourd rootstock was associated with the decreased stomata resistance and the increased photochemical activity and photosynthetic metabolism with or without 100mM NaCl stress for 3 days. The analysis of gas exchange parameters showed that self-grafted plants suffered serious non-stomatal limitation to photosynthesis under salt stress while rootstock-grafted plants were mainly affected by stomata limitation in stress conditions. Further, results showed that NaCl stress markedly reduced the chlorophyll content, damaged the structure of photosynthetic apparatus, and inhibited photochemical activity and CO2 assimilation in self-grafted plants. In contrast, rootstock-grafting increased the chlorophyll content, especially chlorophyll b, and minimized the harmful effects on photosystem II (PSII) reaction center and the thylakoids structure induced by NaCl stress. Furthermore, rootstock-grafting enhanced the content and activity of Rubisco and thus elevated carbon fixation in the leaves of watermelon scions under salt stress. The gene expressions of enzymes related to ribulose-1,5-bisphosphate (RuBP) regeneration were also up-regulated by rootstock and this probably guaranteed the sufficient supply of RuBP for the operation of Calvin cycle in watermelon scions under salt stress. Thus, bottle gourd rootstock promoted photosynthesis by the activation of stomatal and non-stomatal abilities, especially the regulation of a variety of photosynthetic enzymes, including Rubisco in grafted watermelon plants under NaCl stress

Recovery Of Chromium Metal (VI) Using Supported Liquid Membrane (SLM) Method, A study of Influence of NaCl and pH in Receiving Phase on Transport

Science.gov (United States)

Cholid Djunaidi, Muhammad; Lusiana, Retno A.; Rahayu, Maya D.

2017-06-01

Chromium metal(VI) is a valuable metal but in contrary has high toxicity, so the separation and recovery from waste are very important. One method that can be used for the separation and recovery of chromium (VI) is a Supported Liquid Membrane (SLM). SLM system contains of three main components: a supporting membrane, organic solvents and carrier compounds. The supported Membrane used in this research is Polytetrafluoroethylene (PTFE), organic solvent is kerosene, and the carrier compound used is aliquat 336. The supported liquid membrane is placed between two phases, namely, feed phase as the source of analyte (Cr(VI)) and the receiving phase as the result of separation. Feed phase is the electroplating waste which contains of chromium metal with pH variation about 4, 6 and 9. Whereas the receiving phase are the solution of HCl, NaOH, HCl-NaCl and NaOH-NaCl with pH variation about 1, 3, 5 and 7. The efficiency separation is determined by measurement of chromium in the feed and the receiving phase using AAS (Atomic Absorption Spectrophotometry). The experiment results show that transport of Chrom (VI) by Supported Liquid membrane (SLM) is influenced by pH solution in feed phase and receiving phase as well as NaCl in receiving phase. The highest chromium metal is transported from feed phase about 97,78%, whereas in receiving phase shows about 58,09%. The highest chromium metal transport happens on pH 6 in feed phase, pH 7 in receiving phase with the mixture of NaOH and NaCl using carrier compound aliquat 336.

Electronic structure and properties of uranyl compounds. Problems of electron-donor conception

International Nuclear Information System (INIS)

Glebov, V.A.

1982-01-01

Comparison of the series of the ligand mutual substitution in the uranyl compounds with the ligand series of d-elements and with the uranyl ''covalent model'', is made. The data on ionization potentials of the ligand higher valent levels and on the structure of some uranyl nitrate compounds are considered. It is concluded that the mechanism of the ligand effect on the properties of uranyl grouping is more complex, than it is supposed in the traditional representations on the nature of electron-donor interactions in the uranyl compounds

A first-principles study of the electronic structure of the sulvanite compounds

Energy Technology Data Exchange (ETDEWEB)

Osorio-Guillen, J.M., E-mail: jorge.osorio@fisica.udea.edu.co [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia); Espinosa-Garcia, W.F. [Instituto de Fisica, Universidad de Antioquia, Medellin A.A. 1226 (Colombia)

2012-03-15

We have investigated by means of first-principles total energy calculations the electronic structure of the sulvanite compounds: Cu{sub 3}VS{sub 4}, Cu{sub 3}NbS{sub 4} and Cu{sub 3}TaS{sub 4}; the later is a possible candidate as a p-type transparent conductor with potential applications in solar cells and electrochromic devices. The calculated electronic structure shows that these compounds are indirect band gap semiconductors, with the valence band maximum located at the R-point and the conduction band minimum located at the X-point. The character of the valence band maximum is dominated by Cu d-states and the character of the conduction band minimum is due to the d-states of the group five elements. From the calculated charge density and electron localisation function we can conclude that the sulvanite compounds are polar covalent semiconductors.

Preparation of Ferroelectric Thin Films of Bismuth Layer Structured Compounds

Science.gov (United States)

Watanabe, Hitoshi; Mihara, Takashi; Yoshimori, Hiroyuki; Araujo, Carlos

1995-09-01

Ferroelectric thin films of bismuth layer structured compounds, SrBi2Ta2O9, SrBi2Nb2O9, SrBi4Ti4O15 and their solid solutions, were formed onto a sputtered platinum layer on a silicon substrate using spin-on technique and metal-organic decomposition (MOD) method. X-ray diffraction (XRD) analysis and some electrical measurements were performed on the prepared thin films. XRD results of SrBi2(Ta1- x, Nb x)2O9 films (0≤x≤1) showed that niobium ions substitute for tantalum ions in an arbitrary ratio without any change of the layer structure and lattice constants. Furthermore, XRD results of SrBi2 xTa2O9 films (0≤x≤1.5) indicated that the formation of the bismuth layer structure does not always require an accurate bismuth content. The layer structure was formed above 50% of the stoichiometric bismuth content in the general formula. SrBi2(Ta1- x, Nb x)2O9 films with various Ta/Nb ratios have large enough remanent polarization for nonvolatile memory application and have shown high fatigue resistance against 1011 cycles of full switching of the remanent polarization. Mixture films of the three compounds were also investigated.

Magnetic and structural properties of yellow europium oxide compound and Eu(OH){sub 3}

Energy Technology Data Exchange (ETDEWEB)

Lee, Dongwook, E-mail: dongwookleedl324@gmail.com [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom); Seo, Jiwon, E-mail: jiwonseo@yonsei.ac.kr [Department of Physics and IPAP, Yonsei University, Seoul 120-749 (Korea, Republic of); Valladares, Luis de los Santos [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom); Avalos Quispe, O. [Laboratorio de Cerámicos y Nanomateriales, Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Ap. Postal 14-0149, Lima, Perú (Peru); Barnes, Crispin H.W. [Cavendish Laboratory, University of Cambridge, J. J Thomson Av., Cambridge CB3 0HE (United Kingdom)

2015-08-15

A new material based on a yellow europium oxide compound was prepared from europium oxide in a high vacuum environment. The structural and magnetic properties of the material were investigated. Owing to the absence of a crystal structure, the material exhibited a disordered magnetic behavior. In a reaction with deionized (DI) water without applied heat, the compound assumed a white color as soon as the DI water reached the powder, and the structure became polycrystalline Eu(OH){sub 3}. The magnetic properties, such as the thermal hysteresis, disappeared after the reaction with DI water, and the magnetic susceptibility of the yellow oxide compound weakened. The magnetic properties of Eu(OH){sub 3} were also examined. Although Eu{sup 3+} is present in Eu(OH){sub 3}, a high magnetic moment due to the crystal field effect was observed. - Graphical abstract: (top left) Optical image of the yellow europium oxide compound. (top right) Optical image of the product of DI water and yellow europium oxide. (bottom) Magnetization curves as a function of temperature measured in various magnetic field. - Highlights: • We prepared a new material based on a yellow europium oxide compound from europium oxide. • We characterized the magnetic properties of the material which exhibits a disordered magnetic behavior such as thermal hysteresis. • The compound turned white (Eu(OH){sub 3}) as soon as the DI water reached the powder. • The thermal hysteresis disappeared after the reaction with DI water and the magnetic susceptibility of the yellow oxide compound weakened.

AgLnSb/sub 2/O/sub 7/ compounds with weberite structure

Energy Technology Data Exchange (ETDEWEB)

Lopatin, S S; Aver' yanova, L N; Belyaev, I N; Zvyagintsev, B I; Dyatlov, Eh V [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

1982-11-01

The interaction between AgSbO/sub 3/ and LnSbO/sub 4/ in the solid phase at 1100-1150 deg C has been investigated. AgLnSb/sub 2/O/sub 7/ compounds with weberite crystal structure are formed in Ln=La, Pr, Nd, Sm cases but in Ln=Eu, Cd, Dy, Er cases the formation of termary oxides of the indicated composition has not been observed. Inasmuch as compounds of the general formula A/sub 2/B/sub 2/O/sub 7/ with average cation radii Rsub(B) >0.60 A and 1.65 <= Rsub(A)/Rsub(B) <= 2.20 can crystallize in weberite, pyrochlore and laminated perovskite-like structurer, conditions of the existence of the above mentioned structures depending on A and B dimensions and electronegativity are discussed.

Natural compounds as corrosion inhibitors for highly cycled systems

Energy Technology Data Exchange (ETDEWEB)

Quraishi, M.A.; Farooqi, I.H.; Saini, P.A. [Corrosion Research Lab., Aligarh (India)

1999-11-01

Strict environmental legislations have led to the development of green inhibitors in recent years. In continuation of the authors` research work on development of green inhibitors, they have investigated the aqueous extracts of three plants namely: Azadirachta indica, Punica Granatum and Momordica charantia as corrosion inhibitors for mild steel in 3% NaCl using weight loss and electrochemical methods. All the investigated compounds exhibited excellent corrosion inhibition properties comparable to that of HEDP. Azadirachta showed better scale inhibition effect than HEDP.

Differentiation of the molecular structure of nitro compounds as the basis for simulation of their thermal destruction processes

Energy Technology Data Exchange (ETDEWEB)

Korolev, V L; Pivina, Tatyana S; Sheremetev, Aleksei B [N.D.Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow (Russian Federation); Porollo, A A [University of Cincinnati, Cincinnati (United States); Petukhova, T V; Ivshin, Viktor P [Mari State University, Yoshkar-Ola (Russian Federation)

2009-10-31

Data on the experimental and theoretical studies of thermal decomposition of C- and N-nitro compounds of aliphatic, alicyclic, aromatic and heteroaromatic compounds, which formed the grounds for the development of ab initio approach to the prediction of the mechanisms of thermolysis of energetic compounds, are described systematically. The relationships between the structures and thermolysis mechanisms of compounds based on differentiation of the structural fragments depending on the functional surrounding of nitro groups are identified. Using the RRN (Recombination Reaction Network) strategy and original CASB (Computer Assisted Structure Building) software, full reaction mechanisms for the thermal destruction of nitro compounds at different thermal decomposition levels (including extensive ones) are simulated. The full set of possible mechanisms of thermal decomposition of 38 chemically different nitro compounds is presented

Highly porous open cell Ti-foam using NaCl as temporary space holder through powder metallurgy route

International Nuclear Information System (INIS)

Jha, Nidhi; Mondal, D.P.; Dutta Majumdar, J.; Badkul, Anshul; Jha, A.K.; Khare, A.K.

2013-01-01

Highlights: ► NaCl crystals has been used as space holder. ► Variation of NaCl:Ti ratio varies porosity (65–80%). ► NaCl is cubic but the cells are spherical. ► Two types of pores: micro and macro pores are obtained. ► Foams are suitable for bones scaffolds and engineering applications. - Abstract: Open cell Titanium-foam (Ti-foam) with varying porosities (65–80%) was prepared using sodium chloride (NaCl) particles as space holder through powder metallurgy route. In order to ensure sufficient handling strength in cold compacted pallets, 2 wt.% polyvinyl alcohol (PVA) solutions (5 wt.% PVA in water) was mixed with the mixture of Ti and NaCl powders prior to cold compaction. After sintering, NaCl salt was removed by dissolving it in hot water. Detailed Energy dispersive X-ray (EDX) analysis and X-ray diffraction studies of the prepared Ti-foams were conducted to examine any physical and chemical changes in the phase constituents. The micro-architectural characteristics, density vis-a-vis porosity, and compressive deformation behavior of the synthesized foams were evaluated to examine their suitability as biomaterial and engineering applications

Crystal structure of a Zn-doped derivative of the Li17Ge4 compound

International Nuclear Information System (INIS)

Lacroix-Orio, L.; Tillard, M.; Belin, C.

2008-01-01

The compound Li 17-ε Zn ε Ge 4 has been obtained as a side product during the preparation of the intermetallic compound Li 8 Zn 2 Ge 3 from the elements. Its structure has been determined from single crystal X-ray diffraction intensities measured at 173 K. It crystallizes in the cubic system, F4-bar3m space group, a = 18.842(1) A, Z = 20. Its crystal structure is slightly different from those so far reported in the literature for the Zn-free phase Li 17 Ge 4 , particularly concerned are the positions and the site occupations of Li atoms. Most likely, these structural variations result from the presence of a small Zn concentration in the compound. The Zn doping atom has been found only at the specific Li 4d site (about 3 at.% Zn)

Cephradine as corrosion inhibitor for copper in 0.9% NaCl solution

Science.gov (United States)

Tasić, Žaklina Z.; Petrović Mihajlović, Marija B.; Radovanović, Milan B.; Simonović, Ana T.; Antonijević, Milan M.

2018-05-01

The effect of (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azobicyclo[4.2.0]oct-2-ene-2-carboxylic acid (cephradine) on corrosion behavior of copper in 0.9% NaCl solution was investigated. The electrochemical methods including the open circuit potential measurements, potentiodynamic polarization and electrochemical impedance spectroscopy measurements, scanning electron microscopy with energy dispersive X-ray spectroscopy and quantum chemical calculations were used for this investigation. According to the results obtained by potentiodynamic polarization, cephradine acts as mixed type inhibitor. Also, the results obtained by electrochemical impedance spectroscopy indicate that cephradine provides good copper protection in 0.9% NaCl solution. The inhibition efficiency of cephradine increases with increasing its concentration. The scanning electron microscopy with energy dispersive X-ray spectroscopy confirms that a protective layer is formed on the copper surface due to the adsorption of cephradine on the active sites on the copper surface. Adsorption of cephradine in 0.9% NaCl solution follows the Langmuir adsorption isotherm. Quantum chemical calculations are in agreement with results obtained by electrochemical measurements.

A study of the structural stability of TiC, TiN and TiO in the pressure range up to 65 GPa using synchrotron radiation

International Nuclear Information System (INIS)

Noerlund Christensen, A.; Gerward, L.; Staun Olsen, J.; Steenstrup, S.

1990-01-01

Structural phase transformations in TiC, TiN and TiO could possibly occur at high pressure because of the non-stoichiometric nature of these compounds. The NaCl structure could then possibly transform to the CsCl structure, in which case the coordination number would increase from six to eight. This is in agreement with the general rule that the coordination number increases with pressure. The present work was undertaken in order to investigate possible structural phase transformations in TiC, TiN and TiO in the pressure range up to 65 GPa (=650 kbar). (orig.)

Structure and Potential Cellular Targets of HAMLET-like Anti-Cancer Compounds made from Milk Components.

Science.gov (United States)

Rath, Emma M; Duff, Anthony P; Håkansson, Anders P; Vacher, Catherine S; Liu, Guo Jun; Knott, Robert B; Church, William Bret

2015-01-01

The HAMLET family of compounds (Human Alpha-lactalbumin Made Lethal to Tumours) was discovered during studies on the properties of human milk, and is a class of protein-lipid complexes having broad spectrum anti-cancer, and some specific anti-bacterial properties. The structure of HAMLET-like compounds consists of an aggregation of partially unfolded protein making up the majority of the compound's mass, with fatty acid molecules bound in the hydrophobic core. This is a novel protein-lipid structure and has only recently been derived by small-angle X-ray scattering analysis. The structure is the basis of a novel cytotoxicity mechanism responsible for anti-cancer activity to all of the around 50 different cancer cell types for which the HAMLET family has been trialled. Multiple cytotoxic mechanisms have been hypothesised for the HAMLET-like compounds, but it is not yet clear which of those are the initiating cytotoxic mechanism(s) and which are subsequent activities triggered by the initiating mechanism(s). In addition to the studies into the structure of these compounds, this review presents the state of knowledge of the anti-cancer aspects of HAMLET-like compounds, the HAMLET-induced cytotoxic activities to cancer and non-cancer cells, and the several prospective cell membrane and intracellular targets of the HAMLET family. The emerging picture is that HAMLET-like compounds initiate their cytotoxic effects on what may be a cancer-specific target in the cell membrane that has yet to be identified. This article is open to POST-PUBLICATION REVIEW. Registered readers (see "For Readers") may comment by clicking on ABSTRACT on the issue's contents page.

Calculation of inelastic helium atom scattering from H2/ NaCl(001)

DEFF Research Database (Denmark)

Bruch, L.W.; Hansen, Flemming Yssing; Traeger, F.

2011-01-01

The one-phonon inelastic low energy helium atom scattering theory is adapted to cases where the target monolayer is a p(1 × 1) commensurate square lattice. Experimental data for para-H2/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 meV are determi......The one-phonon inelastic low energy helium atom scattering theory is adapted to cases where the target monolayer is a p(1 × 1) commensurate square lattice. Experimental data for para-H2/NaCl(001) are re-analyzed and the relative intensities of energy loss peaks in the range 6 to 9 me...

Synergic effects in the extraction of paracetamol from aqueous NaCl solution by the binary mixtures of diethyl ether and low molecular weight primary alcohols

Science.gov (United States)

Nikolić, G. M.; Živković, J. V.; Atanasković, D. S.; Nikolić, M. G.

2013-12-01

Liquid-liquid extraction of paracetamol from aqueous NaCl solutions was performed with diethyl ether, 1-propanol, 1-butanol, isobutanol, 1-pentanol, and binary mixtures diethyl ether/1-propanol, diethyl ether/1-butanol, and diethyl ether/isobutanol. Among the pure solvents investigated in this study best extraction efficacy was obtained with 1-butanol. Synergic effects in the extraction with binary mixtures was investigated and compared with some other systems used for the extraction of poorly extractable compounds. Results obtained in this study may be of both fundamental and practical importance.

Relationship between NaCl- and H2O2-induced cytosolic Ca2+ increases in response to stress in Arabidopsis.

Directory of Open Access Journals (Sweden)

Zhonghao Jiang

Full Text Available Salinity is among the environmental factors that affect plant growth and development and constrain agricultural productivity. Salinity stress triggers increases in cytosolic free Ca(2+ concentration ([Ca(2+]i via Ca(2+ influx across the plasma membrane. Salinity stress, as well as other stresses, induces the production of reactive oxygen species (ROS. It is well established that ROS also triggers increases in [Ca(2+]i. However, the relationship and interaction between salinity stress-induced [Ca(2+]i increases and ROS-induced [Ca(2+]i increases remain poorly understood. Using an aequorin-based Ca(2+ imaging assay we have analyzed [Ca(2+]i changes in response to NaCl and H2O2 treatments in Arabidopsis thaliana. We found that NaCl and H2O2 together induced larger increases in [Ca(2+]i in Arabidopsis seedlings than either NaCl or H2O2 alone, suggesting an additive effect on [Ca(2+]i increases. Following a pre-treatment with either NaCl or H2O2, the subsequent elevation of [Ca(2+]i in response to a second treatment with either NaCl or H2O2 was significantly reduced. Furthermore, the NaCl pre-treatment suppressed the elevation of [Ca(2+]i seen with a second NaCl treatment more than that seen with a second treatment of H2O2. A similar response was seen when the initial treatment was with H2O2; subsequent addition of H2O2 led to less of an increase in [Ca(2+]i than did addition of NaCl. These results imply that NaCl-gated Ca(2+ channels and H2O2-gated Ca(2+ channels may differ, and also suggest that NaCl- and H2O2-evoked [Ca(2+]i may reduce the potency of both NaCl and H2O2 in triggering [Ca(2+]i increases, highlighting a feedback mechanism. Alternatively, NaCl and H2O2 may activate the same Ca(2+ permeable channel, which is expressed in different types of cells and/or activated via different signaling pathways.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

Science.gov (United States)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Accurate thermoelastic tensor and acoustic velocities of NaCl

Energy Technology Data Exchange (ETDEWEB)

Marcondes, Michel L., E-mail: michel@if.usp.br [Physics Institute, University of Sao Paulo, Sao Paulo, 05508-090 (Brazil); Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Shukla, Gaurav, E-mail: shukla@physics.umn.edu [School of Physics and Astronomy, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States); Silveira, Pedro da [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Wentzcovitch, Renata M., E-mail: wentz002@umn.edu [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States)

2015-12-15

Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

Phase transitions and structures of methylammonium compounds

International Nuclear Information System (INIS)

Yamamuro, Osamu; Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi; Kamiyama, Takashi; Asano, Hajime; Ibberson, R.M.; David, W.I.F.

1993-01-01

The structures of CD 3 ND 3 Cl, CD 3 ND 3 I, CD 3 ND 3 BF 4 , (CD 3 ND 3 ) 2 SnCl 6 , and CD 3 ND 3 SnBr 3 crystals were studied with time-of-flight type high-resolution powder diffractometers using spallation pulsed neutron sources. The orientations of the CD 3 ND 3 cations, including the positions of the D atoms, were determined at all the room temperature phases and at the low temperature phases of CD 3 ND 3 I and (CD 3N D 3 ) 2 SnCl 6 . The heat capacity experiments were also performed for both protonated and deuterated analogs of these compounds. From both structural and thermodynamic points of view, it was found that the transitions are mainly associated with the order-disorder change of the orientations of the CD 3 ND 3 cations. (author)

Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

Science.gov (United States)

Birel, Ozgul; Kavasoglu, Nese; Kavasoglu, A. Sertap; Dincalp, Haluk; Metin, Bengul

2013-03-01

Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current-voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (Io), interface state density (Nss) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current-voltage data measured in the temperature range 100-320 K and capacitance-voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10-11 A to 2.79×10-7 A and interface state density have ranged from 5×1011 eV-1 cm-2 and 4×1013 eV-1 cm-2 as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density.

A comparative study of functional properties of normal and wooden breast broiler chicken meat with NaCl addition.

Science.gov (United States)

Xing, Tong; Zhao, Xue; Han, Minyi; Cai, Linlin; Deng, Shaolin; Zhou, Guanghong; Xu, Xinglian

2017-09-01

The selection of broilers for augmented growth rate and breast has brought about wooden-breast (WB) muscle abnormalities, which caused substantial economic losses. The objective of this study was to compare water holding capacity, water mobility and distribution, salt-soluble protein (SSP) content, and protein profiles of normal and WB chicken meat with different additions of NaCl. Thirty WB and 30 normal chicken breasts were selected from a deboning line of a major Chinese processing plant at 2 to 3 h post mortem. Two different meat batters were formulated to 150 mg/g meat protein and different NaCl contents (0%, 1%, 2%, 3%, and 4%). Results indicated that as NaCl contents increased, the cooking loss of meat batters decreased (P meat showed different protein profiles, with myosin heavy chain exhibiting a higher intensity at ≥3% salt level. Low-field nuclear magnetic resonance (LF-NMR)revealed an increased T22 and higher P22 in raw WB meat compared to normal meat (P meat batters, WB meat batters had reduced T21 and lower immobilized water proportions at low NaCl contents (meat gels. Meat gels prepared from WB had a lower proportion of water within the myofibrillar protein matrix and a greater proportion of exuded bulk water at NaCl contents meat, meat batters and gels, water distribution and mobility of WB exhibited significant differences compared to normal meat. The addition of NaCl affected water mobility and distributions in meat batters, with a level of 3% NaCl eliminating the differences between processed normal and WB meat products. © 2017 Poultry Science Association Inc.

PEMANFAATAN LIMBAH CAIR GARAM BAHAN BAKU 30˚ Be UNTUK PENGASINAN IKAN GABUS RENDAH NACl DAN MENGANDUNG Mg

Directory of Open Access Journals (Sweden)

Nilawati Nilawati

2014-12-01

Full Text Available Pengasinan merupakan metode pengawetan yang sudah lama dengan menggunakan garam krosok namun pengasinan dengan  limbah cair garam 30˚ Be belum banyak dilakukan. Keuntungan dengan metode ini akan menghasilkan produk ikan asin yang rendah NaCl dan tinggi kandungan Mg. Penelitian ini menggunakan 1 variabel yaitu konsentrasi limbah cair garam 30˚ Be  yaitu B0 (0 persen- kontrol, B10 (10 persen. B20 (20 persen, B30 (30 persen,  B40(40 persen, B50 (50 persen  dan kontrol  B100 (100 persen  serta kontrol pembanding penggaraman kering dengan garam bahan baku G100 (100 persen atau dikenal garam krosok. Hasil penelitian diperoleh kandungan NaCl murni pada pemakaian larutan 30˚ Be sebanyak 10 persen  sebesar 6,952 persen. Dan pada konsentrasi limbah cair garam 30˚ Be dengan konsentrasi   50 persen diperoleh kndungan NaCl murni sebesar 15,478 persen, namun untuk kontrol yang menggunakan garam krosok maka NaCl nya paling tinggi, sedangkan kontrol dengan 100 persen larutan 30˚ Be kandungan NaCl murninya sampai 25,134 persen, yang menggunakan garam bahan baku  kandungan NaCl sebesar 43,864 persen.  Perlakuan yang terbaik diperoleh pada pemakaian larutan garam 30˚ Be pada konsentrasi 40 persen. Kandungan Magnesium pada     penelitian ini berkisar antara 0,387 Sampai  3,444  persen.  Perlakuan mulai konsentrasi 30 persen keatas   penampakan ikan asin putih kecoklatan , empuk, bersih, namun kalau dibawah 30 persen penampakannya kecoklatan muda, daging liat agak keras namun NaCl nya rendah

Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions.

Science.gov (United States)

Jiang, Hao; Haji-Akbari, Amir; Debenedetti, Pablo G; Panagiotopoulos, Athanassios Z

2018-01-28

We used molecular dynamics simulations and the path sampling technique known as forward flux sampling to study homogeneous nucleation of NaCl crystals from supersaturated aqueous solutions at 298 K and 1 bar. Nucleation rates were obtained for a range of salt concentrations for the Joung-Cheatham NaCl force field combined with the Extended Simple Point Charge (SPC/E) water model. The calculated nucleation rates are significantly lower than the available experimental measurements. The estimates for the nucleation rates in this work do not rely on classical nucleation theory, but the pathways observed in the simulations suggest that the nucleation process is better described by classical nucleation theory than an alternative interpretation based on Ostwald's step rule, in contrast to some prior simulations of related models. In addition to the size of NaCl nucleus, we find that the crystallinity of a nascent cluster plays an important role in the nucleation process. Nuclei with high crystallinity were found to have higher growth probability and longer lifetimes, possibly because they are less exposed to hydration water.

Effects of NaCl on Fermentative Metabolism of Mature Green Tomatoes cv. Ailsa Craig in Brine

Directory of Open Access Journals (Sweden)

Sotirios Fragkostefanakis

2010-01-01

Full Text Available The effect of osmotic strength on gene expression and activity of the major enzymes of fermentative metabolism of mature green tomato fruit (Solanum lycopersicum cv. Ailsa Craig has been studied by exposing fruit to brine containing 0 (water, 5 and 10 % NaCl. The fruits were surface sterilized prior to treatment to prevent the growth of microbes naturally present on the skin of the fruit. Changes in fruit expression of fermentation genes and the activity of the respective enzymes as well as physicochemical quality characteristics (soluble solid content, titratable acidity, pH and firmness were studied in both fruit and brine for 0.5, 1, 1.5, 2, 3, 7 and 14 days. Discrepancies in responses that resulted from the different salt concentrations were obtained at molecular and quality levels. The complex kinetics of solutes between the fruit and the surrounding solution due to osmotic potential has led to different responses of the tissue to fermentation. Tomato fruit showed cracking soon after storage in water; water-stored fruit had higher titratable acidity, lower soluble solid content, and higher induction of anaerobic metabolism as indicated by the expression or the activity of the fermentation enzymes compared to fruit stored in brine with 5 or 10 % NaCl. No cracking was observed in fruit stored in 5 (isotonic or 10 % NaCl (hypertonic brine, though in the latter, signs of dehydration were observed. The presence of salt in brine reduced the intensity of fermentative metabolism as indicated by the lower gene expression and enzyme activity. However, fruit stored in brine with 5 % NaCl survived longer than with 0 or 10 % NaCl. The presence of 5 % NaCl in brine caused mild changes of both the fermentative metabolism and the physicochemical characteristics and prevented fruit deterioration during storage.

Spontaneous nano-gap formation in Ag film using NaCl sacrificial layer for Raman enhancement

Science.gov (United States)

Min, Kyungchan; Jeon, Wook Jin; Kim, Youngho; Choi, Jae-Young; Yu, Hak Ki

2018-03-01

We report the method of fabrication of nano-gaps (known as hot spots) in Ag thin film using a sodium chloride (NaCl) sacrificial layer for Raman enhancement. The Ag thin film (20-50 nm) on the NaCl sacrificial layer undergoes an interfacial reaction due to the AgCl formed at the interface during water molecule intercalation. The intercalated water molecules can dissolve the NaCl molecules at interfaces and form the ionic state of Na+ and Cl-, promoting the AgCl formation. The Ag atoms can migrate by the driving force of this interfacial reaction, resulting in the formation of nano-size gaps in the film. The surface-enhanced Raman scattering activity of Ag films with nano-size gaps has been investigated using Raman reporter molecules, Rhodamine 6G (R6G).

Corrosion electrochemical behaviors of silane coating coated magnesium alloy in NaCl solution containing cerium nitrate

Energy Technology Data Exchange (ETDEWEB)

Luo, F.; Li, Q.; Zhong, X.K.; Gao, H.; Dai, Y.; Chen, F.N. [School of Chemistry and Chemical Engineering, Southwest University Chongqing (China)

2012-02-15

Sol-gel coatings cannot provide adequate corrosion protection for metal/alloys in the corrosive environments due to their high crack-forming potential. This paper demonstrates the possibility to employ cerium nitrate as inhibitor to decrease the corrosion development of sol-gel-based silane coating on the magnesium alloy in NaCl solution. Cerium nitrate was added into the NaCl solution where the silane coating coated magnesium alloy was immersed. Scanning electron microscopy (SEM) was used to examine surface morphology of the silane coating coated magnesium alloy immersed in NaCl solutions doped and undoped with cerium nitrate. The corrosion electrochemical behaviors were investigated using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) tests. The results showed that the introduction of cerium nitrate into NaCl solution could effectively inhibit the corrosion of the silane coating coated magnesium alloy. Moreover, the influence of concentration of cerium nitrate on the corrosion inhibition and the possible inhibiting mechanism were also discussed in detail. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Impact of NaCl reduction in Danish semi-hard Samsoe cheeses on proliferation and autolysis of DL-starter cultures.

Science.gov (United States)

Søndergaard, Lise; Ryssel, Mia; Svendsen, Carina; Høier, Erik; Andersen, Ulf; Hammershøj, Marianne; Møller, Jean R; Arneborg, Nils; Jespersen, Lene

2015-11-20

Reduction of sodium chloride (NaCl) in cheese manufacturing is a challenge for the dairy industry. NaCl has a profound role on microbial development influencing cheese sensory and technological properties. The purpose of this work was to investigate how proliferation, distribution and autolysis of two commercial DL-starter cultures (C1 and C2) used in the production of Danish semi-hard Samsoe cheeses were affected by reduced NaCl levels. Cheeses containing autolysis were monitored during ripening, as well as the impact of NaCl content and autolysis on the formation of free amino acids (FAA). Reduction of NaCl resulted in higher LAB counts at the early stages of ripening, with differences between the two DL-starter cultures. The unsalted cheeses produced with C1 had retained a significantly higher number of the initial LAB counts (cfu/g) after 1 and 2 weeks of ripening (i.e. 58% and 71%), compared to the normal-salted cheeses (i.e. 22% and 21%), whereas no significant difference was found between the reduced-salt (i.e. 31% and 35%) and normal-salted cheeses. At the later stages of ripening (i.e. 7 and 11 weeks) NaCl had no significant influence. For cheeses produced with C2, a significant influence of NaCl was only found in cheeses ripened for 7 weeks, where the unsalted and reduced-salt cheeses had retained a significantly higher number of the initial LAB counts (cfu/g) (i.e. 39% and 38%), compared to the normal-salted cheeses (i.e. 21%). In the Samsoe cheeses, bacteria were organized as single cells, in groups of 2-3 cells or in groups of ≥4 cells. During ripening the decrease in the number of viable bacteria was mainly due to a reduction in the number of viable bacteria organized in groups of ≥4 cells. A negative correlation between NaCl content and PepX activity was observed. At the end of ripening the total FAA content was lower in the unsalted cheeses, compared to the reduced- and normal-salted cheeses. In conclusion, NaCl had a significant influence on

Interactions between radionuclides and organic colloids. Structure and reactivity of humic compounds

International Nuclear Information System (INIS)

Plancque, G.

2001-09-01

Humic compounds are the main organic colloids present in natural waters. These compounds can significantly modify the speciation of metals and control their properties, like migration, toxicity or bio-availability. It is thus important to study their speciation in conditions representative to those encountered in the natural environment. The aim of this work is to analyze the reactivity of these humic compounds. Two spectroscopic techniques have been used: the time-resolution laser spectro-fluorimetry, limited to the study of fluorescent elements, and the electro-spray source mass spectroscopy which requires the development of specific protocols for all elements of the periodic classification system. Europium, a fluorescent element analogue to trivalent actinides, has been chosen as test-metal for the intercomparison of both spectroscopic techniques. The first technique has permitted to determine the inorganic and organic speciation (spectra and lifetime of europium hydroxides and carbonates, and constants of interaction with humic acids, respectively). The limitations of this technique in the study of inorganic speciation has been evidenced. Humic compounds have a badly defined structure. The use of high-resolution mass spectroscopy has permitted to propose in a direct and experimental way, a molecular structure of aquatic fulvic acids in agreement with their known physico-chemical properties. (J.S.)

Reaction of metal oxides with molten mixtures NaPO3+NaCl

International Nuclear Information System (INIS)

Kovarskaya, E.N.; Mityakhina, V.S.; Rodionov, Yu.I.; Silin, M.Yu.

1988-01-01

By methods of solubility determination and paper chromatography it is shown, that Fe 2 O 3 solution in NaPO 3 +NaCl melts in the air relizes due to its chemical interaction with solvent resulting in formation of iron and sodium binary di- and monophosphates depending on melt-solvent initial composition, its attainment of equilibrium state and experiment temperature. It is established, that oxides increased solubility in melts with NaCl initial content ∼30 mol.% is specified by sodium tri- and tricyclophosphates presence in the melts. On this basis of NGR-spectroscopy data the presence of iron, europium, tin and sodium binary di- and monophosphates in some chloride-polyphosphate melts is confirmed

Changes in growth, carbon and nitrogen enzyme activity and mRNA accumulation in the halophilic microalga Dunaliella viridis in response to NaCl stress

Science.gov (United States)

Wang, Dongmei; Wang, Weiwei; Xu, Nianjun; Sun, Xue

2016-12-01

Many species of microalga Dunaliella exhibit a remarkable tolerance to salinity and are therefore ideal for probing the effects of salinity. In this work, we assessed the effects of NaCl stress on the growth, activity and mRNA level of carbon and nitrogen metabolism enzymes of D. viridis. The alga could grow over a salinity range of 0.44 mol L-1 to 3.00 mol L-1 NaCl, but the most rapid growth was observed at 1.00 mol L-1 NaCl, followed by 2.00 mol L-1 NaCl. Paralleling these growth patterns, the highest initial and total Rubisco activities were detected in the presence of 1.00 mol L-1 NaCl, decreasing to 37.33% and 26.39% of those values, respectively, in the presence of 3.00 mol L-1 NaCl, respectively. However, the highest extracellular carbonic anhydrase (CA) activity was measured in the presence of 2.00 mol L-1 NaCl, followed by 1.00 mol L-1 NaCl. Different from the two carbon enzymes, nitrate reductase (NR) activity showed a slight change under different NaCl concentrations. At the transcriptional level, the mRNAs of Rubisco large subunit ( rbcL), and small subunit ( rbcS), attained their highest abundances in the presence of 1.00 and 2.00 mol L-1 NaCl, respectively. The CA mRNA accumulation was induced from 0.44 mol L-1 to 3.00 mol L-1 NaCl, but the NR mRNA showed the decreasing tendency with the increasing salinity. In conclusion, the growth and carbon fixation enzyme of Rubisco displayed similar tendency in response to NaCl stress, CA was proved be salt-inducible within a certain salinity range and NR showed the least effect by NaCl in D. viridis.

Evaluation of Potential Effects of NaCl and Sorbic Acid on Staphylococcal Enterotoxin A Formation

Directory of Open Access Journals (Sweden)

Nikoleta Zeaki

2015-09-01

Full Text Available The prophage-encoded staphylococcal enterotoxin A (SEA is recognized as the main cause of staphylococcal food poisoning (SFP, a common foodborne intoxication disease, caused by Staphylococcus aureus. Studies on the production of SEA suggest that activation of the SOS response and subsequent prophage induction affect the regulation of the sea gene and the SEA produced, increasing the risk for SFP. The present study aims to evaluate the effect of NaCl and sorbic acid, in concentrations relevant to food production, on SOS response activation, prophage induction and SEA production. The impact of stress was initially evaluated on steady state cells for a homogenous cell response. NaCl 2% was found to activate the SOS response, i.e., recA expression, and trigger prophage induction, in a similar way as the phage-inducer mitomycin C. In contrast, sorbic acid decreased the pH of the culture to a level where prophage induction was probably suppressed, even when combined with NaCl stress. The impact of previous physiological state of the bacteria was also addressed on cells pre-exposed to NaCl, and was found to potentially affect cell response upon exposure to further stress. The results obtained highlight the possible SFP-related risks arising from the use of preservatives during food processing.

Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

International Nuclear Information System (INIS)

Birel, Ozgul; Kavasoglu, Nese; Kavasoglu, A. Sertap; Dincalp, Haluk; Metin, Bengul

2013-01-01

Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current–voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (I o ), interface state density (N ss ) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current–voltage data measured in the temperature range 100–320 K and capacitance–voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10 −11 A to 2.79×10 −7 A and interface state density have ranged from 5×10 11 eV −1 cm −2 and 4×10 13 eV −1 cm −2 as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density

Fabrication and electrical characterization of Al/diazo compound containing polyoxy chain/p-Si device structure

Energy Technology Data Exchange (ETDEWEB)

Birel, Ozgul [Mugla Sitki Kocman University, Faculty of Science, Chemistry Department, 48000-Muğla (Turkey); Kavasoglu, Nese, E-mail: knesese@gmail.com [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey); Kavasoglu, A. Sertap [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey); Dincalp, Haluk [Celal Bayar University, Faculty of Arts and Science, Chemistry Department, 45000-Manisa (Turkey); Metin, Bengul [Mugla Sitki Kocman University, Faculty of Science, Physics Department, Photovoltaic Material and Device Laboratory, 48000-Muğla (Turkey)

2013-03-01

Diazo-compounds are important class of chemical compounds in terms of optical and electronic properties which make them potentially attractive for device applications. Diazo compound containing polyoxy chain has been deposited on p-Si. Current–voltage characteristics of Al/diazo compound containing polyoxy chain/p-Si structure present rectifying behaviour. The Schottky barrier height (SBH), diode factor (n), reverse saturation current (I{sub o}), interface state density (N{sub ss}) of Al/diazo compound containing polyoxy chain/p-Si structure have been calculated from experimental forward bias current–voltage data measured in the temperature range 100–320 K and capacitance–voltage data measured at room temperature and 1 MHz. The calculated values of SBH have ranged from 0.041 and 0.151 eV for the high and low temperature regions. Diode factor values fluctuate between the values 14 and 18 with temperature. Such a high diode factors stem from disordered interface layer in a junction structure as stated by Brötzmann et al. [M. Brötzmann, U. Vetter, H. Hofsäss, J. Appl. Phys. 106 (2009) 063704]. The calculated values of saturation current have ranged from 3×10{sup −11} A to 2.79×10{sup −7} A and interface state density have ranged from 5×10{sup 11} eV{sup −1} cm{sup −2} and 4×10{sup 13} eV{sup −1} cm{sup −2} as temperature increases. Results show that Al/diazo compound containing polyoxy chain/p-Si structure is a valuable candidate for device applications in terms of low reverse saturation current and low interface state density.

Structure of metal-rich (001) surfaces of III-V compound semiconductors

DEFF Research Database (Denmark)

Kumpf, C.; Smilgies, D.; Landemark, E.

2001-01-01

The atomic structure of the group-III-rich surface of III-V semiconductor compounds has been under intense debate for many years, yet none of the models agrees with the experimental data available. Here we present a model for the three-dimensional structure of the (001)-c(8x2) reconstruction on In......(8 x 2) reconstructions of III-V semiconductor surfaces contain the same essential building blocks....

Crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound

Energy Technology Data Exchange (ETDEWEB)

Gil, A., E-mail: a.gil@ajd.czest.pl [Faculty of Mathematics and Natural Sciences, Jan Długosz University in Częstochowa, Armii Krajowej 13/15, 42-200 Częstochowa (Poland); Hoser, A. [Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14-109 Berlin (Germany); Penc, B.; Szytuła, A. [M. Smoluchowski Institute of Physics, Jagiellonian University, Reymonta 4, 30-059 Kraków (Poland)

2013-10-15

The crystal and magnetic structure of polycrystalline TbFe{sub 0.25}Ge{sub 2} sample have been determined. X-ray and neutron diffraction studies indicate that this compound has the orthorhombic CeNiSi{sub 2}-type crystal structure (space group Cmcm). The magnetic ordering, based on the neutron diffraction data in low temperature, is described by two components: a collinear antiferromagnetic G-type and a cosine-wave modulated one. In the collinear G-type structure the Tb magnetic moment is equal to 3.81(5) µ{sub B} and it is parallel to the c-axis. The modulated structure is described by the propagation vector k=(0.460(8), 0, 0.305(1)), the Tb magnetic moment equals 7.75(8) µ{sub B,} lies in b–c and forms an angle 23(2)° with the c-axis. The collinear component decreases to zero at 22.6 K while the modulated one at 190.8 K. - Highlights: • We determine crystal and magnetic structure of TbFe{sub 0.25}Ge{sub 2} compound. • We compare the results with other TbT{sub x}Ge{sub 2} compounds. • We observe the complex magnetic structure in TbFe{sub 0.25}Ge{sub 2} with two components: collinear and cosine-wave modulated. • T (3d) element have got significant influence on the interactions in Tb sublattice.

Molecules and Models The molecular structures of main group element compounds

CERN Document Server

Haaland, Arne

2008-01-01

This book provides a systematic description of the molecular structures and bonding in simple compounds of the main group elements with particular emphasis on bond distances, bond energies and coordination geometries. The description includes the structures of hydrogen, halogen and methyl derivatives of the elements in each group, some of these molecules are ionic, some polar covalent. The survey of molecules whose structures conform to well-established trends is followed byrepresentative examples of molecules that do not conform. We also describe electron donor-acceptor and hydrogen bonded co

Growth and cellular ion content of a salt-sensitive symbiotic system Azolla pinnata-Anabaena azollae under NaCl stress.

Science.gov (United States)

Rai, Vandna; Sharma, Naveen Kumar; Rai, Ashwani K

2006-09-01

Salinity, at a concentration of 10 mM NaCl affected the growth of Azolla pinnata-Anabaena azollae association and became lethal at 40 mM. Plants exposed up to 30 mM NaCl exhibited longer roots than the control, especially during the beginning of incubation. Average root number in plants exposed to 10 and 20 mM NaCl remained almost the same as in control. A further rise in NaCl concentration to 30 mM reduced the root number, and roots shed off at 40 mM NaCl. Presence of NaCl in the nutrient solution increased the cellular Na+ of the intact association exhibiting differential accumulation by individual partners, while it reduced the cellular Ca2+ level. However, cellular K+ content did not show significant change. Cellular Na+ based on fresh weight of respective individual partners (host tissues and cyanobiont) remained higher in the host tissues than the cyanobiont, while reverse was true for K+ and Ca2+ contents. The contribution of A. azollae in the total cellular ion content of the association was a little because of meagre contribution of the cyanobiont mass (19-21%). High salt sensitivity of Azolla-Anabaena complex is due to an inability of the association to maintain low Na+ and high Ca2+ cellular level.

Growth responses of NaCl stressed rice (Oryza sativa L.) plants ...

African Journals Online (AJOL)

GREGORY

2010-09-27

Sep 27, 2010 ... Growth responses of NaCl stressed rice (Oryza sativa. L.) plants ... 2008), which is a real threat to human's food security. Existed situation may ..... content and composition of essential oil and minerals in black cumin. (Nigella ...

Impact of NaCl reduction in Danish semi-hard Samsoe cheeses on development and autolysis of DL-starter cultures

DEFF Research Database (Denmark)

Søndergaard, Lise; Ryssel, Mia; Svendsen, Carina

2015-01-01

of two commercial DL-starter cultures (C1 and C2) used in the production of Danish semi-hard Samsoe cheeses were affected by reduced NaCl levels. Cheeses containing .... Lactic acid bacteria (LAB), distribution of bacteria as single cells or microcolonies, their viability in the cheeses and cell autolysis were monitored during ripening, as well as the impact of NaCl content and autolysis on the formation of free amino acids (FAA). Reduction of NaCl resulted in higher LAB...

Atom-type-based AI topological descriptors: application in structure-boiling point correlations of oxo organic compounds.

Science.gov (United States)

Ren, Biye

2003-01-01

Structure-boiling point relationships are studied for a series of oxo organic compounds by means of multiple linear regression (MLR) analysis. Excellent MLR models based on the recently introduced Xu index and the atom-type-based AI indices are obtained for the two subsets containing respectively 77 ethers and 107 carbonyl compounds and a combined set of 184 oxo compounds. The best models are tested using the leave-one-out cross-validation and an external test set, respectively. The MLR model produces a correlation coefficient of r = 0.9977 and a standard error of s = 3.99 degrees C for the training set of 184 compounds, and r(cv) = 0.9974 and s(cv) = 4.16 degrees C for the cross-validation set, and r(pred) = 0.9949 and s(pred) = 4.38 degrees C for the prediction set of 21 compounds. For the two subsets containing respectively 77 ethers and 107 carbonyl compounds, the quality of the models is further improved. The standard errors are reduced to 3.30 and 3.02 degrees C, respectively. Furthermore, the results obtained from this study indicate that the boiling points of the studied oxo compound dominantly depend on molecular size and also depend on individual atom types, especially oxygen heteroatoms in molecules due to strong polar interactions between molecules. These excellent structure-boiling point models not only provide profound insights into the role of structural features in a molecule but also illustrate the usefulness of these indices in QSPR/QSAR modeling of complex compounds.

Na/Cl molar ratio changes during a salting cycle and its application to the estimation of sodium retention in salted watersheds.

Science.gov (United States)

Sun, Hongbing; Huffine, Maria; Husch, Jonathan; Sinpatanasakul, Leeann

2012-08-01

Using soil column experiments and data from natural watersheds, this paper analyzes the changes in Na/Cl molar ratios during a salting cycle of aqueous-soil systems. The soil column experiments involved introducing NaCl salt at various initial concentrations into multiple soil columns. At the start of a salting cycle in the column experiments, sodium was adsorbed more than chloride due to cation exchange processes. As a result, the initial Na/Cl molar ratio in column effluent was lower than 1, but increased thereafter. One-dimensional PHREEQC geochemical transport simulations also were conducted to further quantify these trends under more diverse scenarios. The experimentally determined Na/Cl molar ratio pattern was compared to observations in the annual salting cycle of four natural watersheds where NaCl is the dominant applied road deicing salt. Typically, Na/Cl molar ratios were low from mid-winter to early spring and increased after the bulk of the salt was flushed out of the watersheds during the summer, fall and early winter. The established relationship between the Na/Cl molar ratios and the amount of sodium retention derived from the column experiments and computer simulations present an alternative approach to the traditional budget analysis method for estimating sodium retention when the experimental and natural watershed patterns of Na/Cl molar ratio change are similar. Findings from this study enhance the understanding of sodium retention and help improve the scientific basis for future environmental policies intended to suppress the increase of sodium concentrations in salted watersheds. Copyright © 2012 Elsevier B.V. All rights reserved.

Irradiation induced creep in whiskers of NaCl

International Nuclear Information System (INIS)

Khan, J.A.A.

1977-09-01

Whiskers of NaCl have been grown and irradiated under flexion by X-rays (approximately 2x10 7 R/h) at room temperature and the residual curvature measured. Complete recovery of the initial form of the whisker within an hour's annealing at 400 0 C proves clearly that the observed deformation (creep) is due to the presence of dislocation loops. The choice of NaCl extremely simplifies the experiment and its interpretation since X-rays create point defects one by one. Moreover, this mode of irradiation, at room temperature, produces a very simple situation: perfect interstitial dislocation loops and immobile point defects which are little influenced by the applied stress. The flexion leads to a stress system which hardly differs from an uniaxial stress. One can study separately the preferential nucleation of dislocation loops and their differential growth by carrying out an irradiation under stress followed by an irradiation without stress and vice versa. It is shown that the induced creep is mostly due to the preferential nucleation of dislocation loops and is little affected by the differential growth of these loops. The nucleation period of the loops is very short: a dose of approximately 10 -5 d.p.a. is largely sufficient for the quasi completion of dislocation loops in a crystal having an impurity concentration of approximately 10 -3 [fr

Halopriming of seeds imparts tolerance to NaCl and PEG induced stress in Vigna radiata (L.) Wilczek varieties.

Science.gov (United States)

Jisha, K C; Puthur, Jos T

2014-07-01

The investigation was carried out to study the effect of halopriming on NaCl and polyethylene glycol-6000 (PEG-6000) induced stress tolerance potential of three Vigna radiata (L.) Wilczek varieties, with varied abiotic stress tolerance potential. Halopriming is a seed priming technique in which the seeds were soaked in various salt solutions (in this study NaCl was used). The results of the study indicated that the application of stresses (both NaCl and PEG) induced retardation of growth attributes (measured in terms of shoot length, fresh weight, dry weight) and decrease in physiological attributes like total chlorophyll content, metabolites, photosynthetic and mitochondrial activity of the seedlings in all three V. radiata (L.) varieties. However, halopriming of the seeds could reduce the extent of decrease in these biological attributes. NaCl and PEG stress also caused increase in MDA content (a product of membrane lipid peroxidation) in all the varieties studied and this increase was significantly minimized under halopriming. From the present investigation it was evident that among the green gram varieties studied, Pusa Vishal, a NaCl tolerant variety showed enhanced tolerance to NaCl and PEG induced stress, when the seeds were subjected to halopriming followed by Pusa Ratna (stress sensitive variety). Pusa 9531 (drought tolerant variety) also showed positive halopriming effects but it was less significant when compared to other two varieties. It could be concluded that halopriming improved the drought and salinity stress tolerance potential of all varieties and it was significantly higher in the Pusa Vishal as compared to Pusa 9531 and Pusa Ratna.

Readily-accessible oxidation of d0 organozirconium compounds: The electronic structure of (η5-C5H5)3ZrX compounds

International Nuclear Information System (INIS)

Strittmatter, R.J.; Bursten, B.E.; Rhodes, L.F.; Morris, D.E.; Rogers, R.D.

1990-01-01

In an effort to obtain a comparison between organotransition metal and organoactinide complexes, a series of Cp 3 ZrX compounds have been synthesized. A single crystal X-ray crystallographic study of Cp 3 ZrCl reveals that all three Cp ligands are bound in an η 5 fashion. Electrochemical investigations of this series show a first oxidation of these d 0 compounds approximately one volt less positive than the d 0 Cp 2 ZrX 2 compounds and approximately one-half volt less positive than the d 0 f 0 Cp 3 ThCl compound. These results will be presented along with a discussion of the electronic structure of this series, as determined by Xα-SW and Fenske-Hall calculations

Tannin structural elucidation and quantitative ³¹P NMR analysis. 1. Model compounds.

Science.gov (United States)

Melone, Federica; Saladino, Raffaele; Lange, Heiko; Crestini, Claudia

2013-10-02

Tannins and flavonoids are secondary metabolites of plants that display a wide array of biological activities. This peculiarity is related to the inhibition of extracellular enzymes that occurs through the complexation of peptides by tannins. Not only the nature of these interactions, but more fundamentally also the structure of these heterogeneous polyphenolic molecules are not completely clear. This first paper describes the development of a new analytical method for the structural characterization of tannins on the basis of tannin model compounds employing an in situ labeling of all labile H groups (aliphatic OH, phenolic OH, and carboxylic acids) with a phosphorus reagent. The ³¹P NMR analysis of ³¹P-labeled samples allowed the unprecedented quantitative and qualitative structural characterization of hydrolyzable tannins, proanthocyanidins, and catechin tannin model compounds, forming the foundations for the quantitative structural elucidation of a variety of actual tannin samples described in part 2 of this series.

Importance of van der Waals interaction on structural, vibrational, and thermodynamic properties of NaCl

Science.gov (United States)

Marcondes, Michel L.; Wentzcovitch, Renata M.; Assali, Lucy V. C.

2018-05-01

Thermal equations of state (EOS) are essential in several scientific domains. However, experimental determination of EOS parameters may be limited at extreme conditions, therefore, ab initio calculations have become an important method to obtain them. Density functional theory (DFT) and its extensions with various degrees of approximations for the exchange and correlation (XC) energy is the method of choice, but large errors in the EOS parameters are still common. The alkali halides have been problematic from the onset of this field and the quest for appropriate DFT functionals for such ionic and relatively weakly bonded systems has remained an active topic of research. Here we use DFT + van der Waals functionals to calculate vibrational properties, thermal EOS, thermodynamic properties, and the B1 to B2 phase boundary of NaCl with high precision. Our results reveal a remarkable improvement over the performance of standard local density approximation and generalized gradient approximation functionals for all these properties and phase transition boundary, as well as great sensitivity of anharmonic effects on the choice of XC functional.

Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties

International Nuclear Information System (INIS)

Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua; Yu, Hai-Tao

2016-01-01

Five new Cd(II) coordination polymers with N-benzoyl-L-glutamic acid (H_2bzgluO) and different N-donor ligands, [Cd(bzgluO)(2,2′-bipy)(H_2O)]_n (1), [Cd(bzgluO)(2,4′-bipy)_2(H_2O)·3H_2O]_n (2), [Cd(bzgluO)(phen)·H_2O]_n (3), [Cd(bzgluO)(4,4′-bipy)(H_2O)]_n (4), [Cd(bzgluO)(bpp)(H_2O)·2H_2O]_n (5) were synthesized (2,2′-bipy=2,2′-bipyridine, 2,4′-bipy=2,4′-bipyridine, phen=1,10-phenanthroline, 4,4′-bipy=4,4′-bipyridine, bpp=1,3-di(4-pyridyl)propane). Compounds 1–2 exhibit a 1D single-chain structure. Compound 1 generates a 2D supramolecular structure via π–π stacking and hydrogen bonding, 3D architecture of compound 2 is formed by hydrogen bonding. Compound 3 features a 1D double-chain structure, which are linked by π–π interactions into a 2D supramolecular layer. Compounds 4-5 display a 2D network structure. Neighboring layers of 4 are extended into a 3D supramolecular architecture through hydrogen bonding. The structural diversity of these compounds is attributed to the effect of ancillary N-donor ligands and coordination modes of H_2bzgluO. Luminescent properties of 1–5 were studied at room temperature. Circular dichroism of compounds 1, 2 and 5 were investigated. - Graphical abstract: Five new Cd(II) metal coordination compounds with H_2bzgluO and different N-donor ligands were synthesized and characterized. Compounds 1, 2 and 3 present 1D structures, compounds 4 and 5 display 2D networks. Results indicate that auxiliary ligands and coordination modes of H_2bzgluO play an important role in governing the formation of final frameworks, and the hydrogen-bonding and π–π stacking interactions contribute the formation of the diverse supramolecular architectures. Furthermore, the different crystal structures influence the emission spectra significantly. - Highlights: • It is rarely reported that complexes prepared with N-benzoyl-L-glutamic acid. • Each complex displays diverse structures and different supramolecular

Evaluation of NaCl Salinity Stress Using Three Different Laboratory Methods

Directory of Open Access Journals (Sweden)

S Laleh

2012-02-01

Full Text Available To investigate the effects of different salinity levels of NaCl on germination of safflower (cv. Esfahan 24 seeds under three different incubation methods, a factorial experiment was carried out based on a complete randomize design with three replications. Salinity levels were 0, 5, 10, 15 and 20 dSm-1 (NaCl and incubation methods were sandwich method, and using petri dishes with open or closed doors. The results showed that among investigated traits, including germination percentage and rate, length, fresh and dry weight of root and shoot, salinity had the highest negative correlation with germination percentage. There was not a significant difference in germination percentage between 5 dSm-1 and control, but increasing salinity levels to 10, 15 and 20 dSm-1 led to 13, 23.50 and 39.74 % reduction in germination percentage, respectively, compared to control (P

Effect of NaCl on thermophilic (55°C) methanol degradation in sulfate reducing granular sludge reactors

NARCIS (Netherlands)

Vallero, M.V.G.; Hulshoff Pol, L.W.; Lettinga, G.; Lens, P.N.L.

2003-01-01

The effect of NaCl on thermophilic (55degreesC) methanol conversion in the presence of excess of sulfate (COD/SO42-=0.5) was investigated in two 6.5L lab-scale upflow anaerobic sludge bed reactors inoculated with granular sludge previously not adapted to NaCl
The effect of NaCl on thermophilic

Structural characterisation of Tpx from Yersinia pseudotuberculosis reveals insights into the binding of salicylidene acylhydrazide compounds.

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Mads Gabrielsen

Full Text Available Thiol peroxidase, Tpx, has been shown to be a target protein of the salicylidene acylhydrazide class of antivirulence compounds. In this study we present the crystal structures of Tpx from Y. pseudotuberculosis (ypTpx in the oxidised and reduced states, together with the structure of the C61S mutant. The structures solved are consistent with previously solved atypical 2-Cys thiol peroxidases, including that for "forced" reduced states using the C61S mutant. In addition, by investigating the solution structure of ypTpx using small angle X-ray scattering (SAXS, we have confirmed that reduced state ypTpx in solution is a homodimer. The solution structure also reveals flexibility around the dimer interface. Notably, the conformational changes observed between the redox states at the catalytic triad and at the dimer interface have implications for substrate and inhibitor binding. The structural data were used to model the binding of two salicylidene acylhydrazide compounds to the oxidised structure of ypTpx. Overall, the study provides insights into the binding of the salicylidene acylhydrazides to ypTpx, aiding our long-term strategy to understand the mode of action of this class of compounds.

Effect of NaCl Priming on Seed Germination of Tunisian Fenugreek (Trigonella foenum-graecum L. Under Salinity Conditions

Directory of Open Access Journals (Sweden)

Souguir, Maher

2013-04-01

Full Text Available Salinity is one major problem of increasing production in crop growing areas throughout the world. The objective of this research was to evaluate the effect of NaCl priming on seed germination of Tunisian fenugreek (Trigonella foenum-graecum L. under salinity conditions. Seeds of fenugreek were primed with NaCl (4g/l for 36 h in continuous 25°C. Experimental factors were included 2 priming treatments (NaCl and non-priming as control and five salinity solution (4,6,8,10 and 12 gl-1. Results showed that seed priming increased final germination percentage, germination speed and radicle length over the non-primed treatment. At the lowest levels of salinity, there were no notable differences between primed and non-primed seeds, but with increasing salinity levels, primed seeds showed the better performance than non-primed seeds. These results indicated that NaCl priming significantly improved seed performance under salinity conditions.

P2Y2 receptor knock-out mice display normal NaCl absorption in medullary thick ascending limb

Directory of Open Access Journals (Sweden)

Rita Delgado Marques

2013-10-01

Full Text Available Local purinergic signals modulate renal tubular transport. Acute activation of renal epithelial P2 receptors causes inhibition of epithelial transport and thus, should favor increased water and salt excretion by the kidney. So far only a few studies have addressed the effects of extracellular nucleotides on ion transport in the thick ascending limb. In the medullary thick ascending limb (mTAL, basolateral P2X receptors markedly (~25% inhibit NaCl absorption. Although this segment does express both apical and basolateral P2Y2 receptors, acute activation of the basolateral P2Y2 receptors had no apparent effect on transepithelial ion transport. Here we studied, if the absence of the P2Y2 receptor causes chronic alterations in mTAL NaCl absorption by comparing basal and AVP-stimulated transepithelial transport rates. We used perfused mouse mTALs to electrically measure NaCl absorption in juvenile (35 days male mice. Using microelectrodes, we determined the transepithelial voltage (Vte and the transepithelial resistance (Rte and thus, transepithelial NaCl absorption (equivalent short circuit current, I’sc.We find that mTALs from adult wild type (WT mice have significantly lower NaCl absorption rates when compared to mTALs from juvenile WT mice. This could be attributed to significantly higher Rte values in mTALs from adult WT mice. This pattern was not observed in mTALs from P2Y2 receptor knockout (KO mice. In addition, adult P2Y2 receptor KO mTALs have significantly lower Vte values compared to the juvenile. No difference in absolute I´sc was observed when comparing mTALs from WT and KO mice. AVP stimulated the mTALs to similar increases of NaCl absorption irrespective of the absence of the P2Y2 receptor. No difference was observed in the medullary expression level of NKCC2 in between the genotypes.These data indicate that the lack of P2Y2 receptors does not cause substantial differences in resting and AVP-stimulated NaCl absorption in

Unusual Features of Crystal Structures of Some Simple Copper Compounds

Science.gov (United States)

Douglas, Bodie

2009-01-01

Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

Effect of substrate temperature on corrosion performance of nitrogen doped amorphous carbon thin films in NaCl solution

Energy Technology Data Exchange (ETDEWEB)

Khun, N.W. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore); Liu, E., E-mail: MEJLiu@ntu.edu.s [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)

2009-07-01

Nitrogen doped amorphous carbon (a-C:N) thin films were deposited on p-Si substrates by DC magnetron sputtering at varying substrate temperature from room temperature (RT) to 300 {sup o}C. The bonding structure, surface morphology and adhesion strength of the a-C:N films were investigated by using X-ray photoelectron spectroscopy (XPS), micro-Raman spectroscopy, atomic force microscopy (AFM) and micro-scratch testing. The corrosion behavior of the a-C:N films was evaluated by potentiodynamic polarization test in a 0.6 M NaCl solution. The results indicated that the corrosion resistance of the films depended on the sp{sup 3}-bonded cross-link structure that was significantly affected by the substrate temperature.

Effect of substrate temperature on corrosion performance of nitrogen doped amorphous carbon thin films in NaCl solution

International Nuclear Information System (INIS)

Khun, N.W.; Liu, E.

2009-01-01

Nitrogen doped amorphous carbon (a-C:N) thin films were deposited on p-Si substrates by DC magnetron sputtering at varying substrate temperature from room temperature (RT) to 300 o C. The bonding structure, surface morphology and adhesion strength of the a-C:N films were investigated by using X-ray photoelectron spectroscopy (XPS), micro-Raman spectroscopy, atomic force microscopy (AFM) and micro-scratch testing. The corrosion behavior of the a-C:N films was evaluated by potentiodynamic polarization test in a 0.6 M NaCl solution. The results indicated that the corrosion resistance of the films depended on the sp 3 -bonded cross-link structure that was significantly affected by the substrate temperature.

Terahertz reflection spectroscopy of aqueous NaCl and LiCl solutions

DEFF Research Database (Denmark)

Jepsen, Peter Uhd; Merbold, Hannes

2010-01-01

frequencies. Whereas both the real and imaginary part of the permittivity of NaCl increases with concentration,we see that the imaginary part of the permittivity of LiCl (related to the absorption)decreases with increasing salt concentration. We relate these changes to the behavior...

PLASMA-MEMBRANE LIPID ALTERATIONS INDUCED BY NACL IN WINTER-WHEAT ROOTS

NARCIS (Netherlands)

MANSOUR, MMF; VANHASSELT, PR; KUIPER, PJC

A highly enriched plasma membrane fraction was isolated by two phase partitioning from wheat roots (Triticum aestivum L. cv. Vivant) grown with and without 100 mM NaCl. The lipids of the plasma membrane fraction were extracted and characterized. Phosphatidylcholine and phosphatidylethanolamine were

Effect of NaCl on Asparagus Quality, Production and Mineral Leaching

NARCIS (Netherlands)

Kruistum, van G.; Poll, J.T.K.; Meijer, J.W.

2008-01-01

Previous research has shown that the incidence of Fusarium oxysporum and F. redolens on asparagus roots was reduced by field applications of NaCl. F. oxysporum and F. redolens are important diseases in asparagus crops causing physiological rust (brown discoloration on the harvested spears), reduced

The Cathodic Behavior of Ti(III) Ion in a NaCl-2CsCl Melt

Science.gov (United States)

Song, Yang; Jiao, Shuqiang; Hu, Liwen; Guo, Zhancheng

2016-02-01

The cathodic behavior of Ti(III) ions in a NaCl-2CsCl melt was investigated by cyclic voltammetry, chronopotentiometry, and square wave voltammetry with a tungsten electrode being the working electrode at different temperatures. The results show that the cathodic behavior of Ti(III) ion consists of two irreversible steps: Ti3+ + e = Ti2+ and Ti2+ + 2 e = Ti. The diffusion coefficient for the Ti(III) ion in the NaCl-2CsCl eutectic is 1.26 × 10-5 cm2 s-1 at 873 K (600 °C), increases to be 5.57 × 10-5 cm2 s-1 at 948K (675°C), and further rises to 10.8 × 10-5 cm2 s-1 at 1023 (750 °C). Moreover, galvanostatic electrolysis performed on a titanium electrode further presents the feasibility of electrodepositing metallic titanium in the molten NaCl-2CsCl-TiCl3 system.

Manipulating Single Microdroplets of NaCl Solutions: Solvent Dissolution, Microcrystallization, and Crystal Morphology

DEFF Research Database (Denmark)

Utoft, Anders; Kinoshita, Koji; Bitterfield, Deborah

2018-01-01

that the same Epstein−Plesset (EP) model, which was originally developed for diffusion-controlled dissolution and uptake of gas, and successfully applied to liquid-in-liquid dissolution, can now also be applied to describe the diffusion-controlled uptake of water from a water-saturated environment using...... of nucleation in the decane system as compared to the octanol system. Thus, the crystal structure is reported to be dendritic for NaCl solution microdroplets dissolving rapidly and nucleating violently in octanol, while they are formed as single cubic crystals in a gentler way for solution-dissolution in decane....... These new techniques and analyses can now also be used for any other system where all relevant parameters are known. An example of this is control of drug/hydrogel/emulsion particle size change due to solvent uptake....

Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

1996-01-01

In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

NARCIS (Netherlands)

Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

1996-01-01

In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

Role of sodium ion transporters and osmotic adjustments in stress alleviation of Cynodon dactylon under NaCl treatment: a parallel investigation with rice.

Science.gov (United States)

Roy, Swarnendu; Chakraborty, Usha

2018-01-01

Comparative analyses of the responses to NaCl in Cynodon dactylon and a sensitive crop species like rice could effectively unravel the salt tolerance mechanism in the former. C. dactylon, a wild perennial chloridoid grass having a wide range of ecological distribution is generally adaptable to varying degrees of salinity stress. The role of salt exclusion mechanism present exclusively in the wild grass was one of the major factors contributing to its tolerance. Salt exclusion was found to be induced at 4 days when the plants were treated with a minimum conc. of 200 mM NaCl. The structural peculiarities of the salt exuding glands were elucidated by the SEM and TEM studies, which clearly revealed the presence of a bicellular salt gland actively functioning under NaCl stress to remove the excess amount of Na + ion from the mesophyll tissues. Moreover, the intracellular effect of NaCl on the photosynthetic apparatus was found to be lower in C. dactylon in comparison to rice; at the same time, the vacuolization process increased in the former. Accumulation of osmolytes like proline and glycine betaine also increased significantly in C. dactylon with a concurrent check on the H 2 O 2 levels, electrolyte leakage and membrane lipid peroxidation. This accounted for the proper functioning of the Na + ion transporters in the salt glands and also in the vacuoles for the exudation and loading of excess salts, respectively, to maintain the osmotic balance of the protoplasm. In real-time PCR analyses, CdSOS1 expression was found to increase by 2.5- and 5-fold, respectively, and CdNHX expression increased by 1.5- and 2-fold, respectively, in plants subjected to 100 and 200 mM NaCl treatment for 72 h. Thus, the comparative analyses of the expression pattern of the plasma membrane and tonoplast Na + ion transporters, SOS1 and NHX in both the plants revealed the significant role of these two ion transporters in conferring salinity tolerance in Cynodon.

SGC method for predicting the standard enthalpy of formation of pure compounds from their molecular structures

International Nuclear Information System (INIS)

Albahri, Tareq A.; Aljasmi, Abdulla F.

2013-01-01

Highlights: • ΔH° f is predicted from the molecular structure of the compounds alone. • ANN-SGC model predicts ΔH° f with a correlation coefficient of 0.99. • ANN-MNLR model predicts ΔH° f with a correlation coefficient of 0.90. • Better definition of the atom-type molecular groups is presented. • The method is better than others in terms of combined simplicity, accuracy and generality. - Abstract: A theoretical method for predicting the standard enthalpy of formation of pure compounds from various chemical families is presented. Back propagation artificial neural networks were used to investigate several structural group contribution (SGC) methods available in literature. The networks were used to probe the structural groups that have significant contribution to the overall enthalpy of formation property of pure compounds and arrive at the set of groups that can best represent the enthalpy of formation for about 584 substances. The 51 atom-type structural groups listed provide better definitions of group contributions than others in the literature. The proposed method can predict the standard enthalpy of formation of pure compounds with an AAD of 11.38 kJ/mol and a correlation coefficient of 0.9934 from only their molecular structure. The results are further compared with those of the traditional SGC method based on MNLR as well as other methods in the literature

Effect of Short Term NaCl Stress on Cultivars of S. lycopersicum: A Comparative Biochemical Approach

Directory of Open Access Journals (Sweden)

Chaitali Roy

2014-03-01

Full Text Available Tomato is a crop plant with high fruit nutritive value and other useful properties. The cultivation of this species is dependent on many environmental factors, e.g. temperature, salinity, nutrients etc, affecting the yield and reproductive potential of the plant. Salinity in soil or water is of increasing importance to agriculture because it causes stress to crop plants. Plants exposed to an excess amount of salts such as NaCl undergo osmotic stress, water deficit and ionic imbalances and can increase production of reactive oxygen species(ROS. Higher plants possess very efficient enzymatic and non-enzymatic antioxidative defense mechanisms that allow the scavenging of ROS and protection of cellular components from oxidative damage. Studies were conducted to investigate the effect of short term salinity stress on some physiological alterations in three tomato cultivars Pusa Ruby(PR, Punjab Keshari (PK and Ailsa Craig(AC. Some biochemical parameters (anthocyanin and carotenoeid content, polyamines, proline, cysteine, peroxidase and malondialdehyde were set and applied at two month old stage of tomato plants. Three tomato cultivars were grown in 0.5xMS for 2 months and at this stage, they were treated with 0 and 200mM NaCl for a short period of six hours in hydroponic conditions. The genotypes exhibited different responses in terms of different osmoprotectant, antioxidant, and pigment level. The relationships among the salinity and accumulation of these compounds in leaf were then determined. It was concluded that, tomato cultivars under study responded differently showing their sensitivity or tolerance to salinity stress. Among three cultivars PK appeared to be more tolerant genotype than the other two cultivars PR and AC. PK could rapidly evolve physiological and antioxidant mechanisms to adapt to salt and manage the oxidative stress. The research was conducted in a completely randomized design with three replications.

Structure and properties of quarternary and tetragonal Heusler compounds for spintronics and spin transver torque applications

Energy Technology Data Exchange (ETDEWEB)

Zamani, Vajiheh Alijani

2012-03-07

This work is divided into two parts: part 1 is focused on the prediction of half-metallicity in quaternary Heusler compounds and their potential for spintronic applications and part 2 on the structural properties of Mn{sub 2}-based Heusler alloys and tuning the magnetism of them from soft to hard-magnetic for spin-transfer torque applications. In part 1, three different series of quaternary Heusler compounds are investigated, XX'MnGa (X=Cu, Ni and X'=Fe,Co), CoFeMnZ (Z=Al,Ga,Si,Ge), and Co{sub 2-x}Rh{sub x}MnZ (Z=Ga,Sn,Sb). All of these quaternary compounds except CuCoMnGa are predicted to be half-metallic ferromagnets by ab-initio electronic structure calculations. In the XX'MnGa class of compounds, NiFeMnGa has a low Curie temperature for technological applications but NiCoMnGa with a high spin polarization, magnetic moment, and Curie temperature is an interesting new material for spintronics applications. All CoFeMnZ compounds exhibit a cubic Heusler structur and their magnetic moments are in fair agreement with the Slater-Pauling rule indicating the halfmetallicity and high spin polarization required for spintronics applications. Their high Curie temperatures make them suitable for utilization at room temperature and above. The structural investigation revealed that the crystal structure of all Co{sub 2-x}Rh{sub x}MnZ compounds aside from CoRhMnSn exhibit different types of anti-site disorder. The magnetic moments of the disordered compounds deviate from the Slater-Pauling rule indicating that 100% spin polarization are not realized in CoRhMnGa, CoRhMnSb, and Co{sub 0.5}Rh{sub 1.5}MnSb. Exchange of one Co in Co{sub 2}MnSn by Rh results in the stable, well-ordered compound CoRhMnSn. This exchange of one of the magnetic Co atoms by a non-magnetic Rh atom keeps the magnetic properties and half-metallicity intact. In part 2, two series of Mn{sub 2}-based Heusler alloys are investigated, Mn{sub 3-x}Co{sub x}Ga and Mn{sub 2-x}Rh{sub 1+x}Sn. It has been

Body Temperatures During Exercise in Deconditioned Dogs: Effect of NACL and Glucose Infusion

Science.gov (United States)

Greenleaf, J. E.; Kruk, B.; Nazar, K.; Kaciuba-Usciko, H.

2000-01-01

Infusion of glucose (Glu) into normal exercising dogs attenuates the rise in rectal temperature (Delta-Tre) when compared with delta-Tre during FFA infusion or no infusion. Rates of rise and delta-=Tre levels are higher during exercise after confinement. Therefore, the purpose of this study was to determine if Glu infusion would attenuate the exercise-induced excess hyperthermia after deconditioning. Rectal and quadricep femoris muscle temperatures (Tmu) were measured in 7 male, mongrel dogs dogs (19.6 +/- SD 3.0 kg) during 90 minutes of treadmill exercise (3.1 +/-SD 0.2 W/kg) with infusion (30ml/min/kg) of 40% Glu or 0.9% NaCL before BC) and after confinement (AC) in cages (40 x 110 x 80 cm) for 8 wk. Mean (+/-SE body wt. were 19.6 +/- 1.1 kg BC and 19.5 +/- 1.1kg AC, exercise VO2 were not different (40.0 - 42.0 mi/min/kg-1). With NaCl AC, NaCl BC, GluAC, and GluBC: Delta-Tre were, 1.8, 1.4, 1.3 and 0.9C respectively; and Delta-Tmu were 2.3, 1.9, 1.6, and 1.4C. respectively (Pbody temperature with Glu infusion must affect avenues of heat dissipation.

Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties

Energy Technology Data Exchange (ETDEWEB)

Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua, E-mail: songhuihua@mail.hebtu.edu.cn; Yu, Hai-Tao, E-mail: haitaoyu@mail.hebtu.edu.cn

2016-01-15

Five new Cd(II) coordination polymers with N-benzoyl-L-glutamic acid (H{sub 2}bzgluO) and different N-donor ligands, [Cd(bzgluO)(2,2′-bipy)(H{sub 2}O)]{sub n} (1), [Cd(bzgluO)(2,4′-bipy){sub 2}(H{sub 2}O)·3H{sub 2}O]{sub n} (2), [Cd(bzgluO)(phen)·H{sub 2}O]{sub n} (3), [Cd(bzgluO)(4,4′-bipy)(H{sub 2}O)]{sub n} (4), [Cd(bzgluO)(bpp)(H{sub 2}O)·2H{sub 2}O]{sub n} (5) were synthesized (2,2′-bipy=2,2′-bipyridine, 2,4′-bipy=2,4′-bipyridine, phen=1,10-phenanthroline, 4,4′-bipy=4,4′-bipyridine, bpp=1,3-di(4-pyridyl)propane). Compounds 1–2 exhibit a 1D single-chain structure. Compound 1 generates a 2D supramolecular structure via π–π stacking and hydrogen bonding, 3D architecture of compound 2 is formed by hydrogen bonding. Compound 3 features a 1D double-chain structure, which are linked by π–π interactions into a 2D supramolecular layer. Compounds 4-5 display a 2D network structure. Neighboring layers of 4 are extended into a 3D supramolecular architecture through hydrogen bonding. The structural diversity of these compounds is attributed to the effect of ancillary N-donor ligands and coordination modes of H{sub 2}bzgluO. Luminescent properties of 1–5 were studied at room temperature. Circular dichroism of compounds 1, 2 and 5 were investigated. - Graphical abstract: Five new Cd(II) metal coordination compounds with H{sub 2}bzgluO and different N-donor ligands were synthesized and characterized. Compounds 1, 2 and 3 present 1D structures, compounds 4 and 5 display 2D networks. Results indicate that auxiliary ligands and coordination modes of H{sub 2}bzgluO play an important role in governing the formation of final frameworks, and the hydrogen-bonding and π–π stacking interactions contribute the formation of the diverse supramolecular architectures. Furthermore, the different crystal structures influence the emission spectra significantly. - Highlights: • It is rarely reported that complexes prepared with N-benzoyl-L-glutamic acid

Response of Eucalyptus occidentais to water stress induced by NaCl

Energy Technology Data Exchange (ETDEWEB)

Itai, C.

1978-01-01

Eucalyptus occidentalis plants were exposed to NaCl in their culture solution for various time. Determination of cytokinin, abscisic acid, /sup 14/C leucine incorporation of E. occidentalis, a xerophyte, does not differ from the response of mesophytes to such treatments. 13 references, 1 figure, 4 tables.

On the use of spectroscopic techniques to determine the crystal structure of compounds of the artificial f elements

International Nuclear Information System (INIS)

Peterson, J.R.

1989-01-01

For some time the author has been using solid state absorption spectrophotometry to identify the crystal structure of selected transuranium (5f) and promethium (4f) compounds, based on spectral-structural correlations in his data base. More recently he has shown that Raman phonon spectroscopy is also very useful in this regard. These spectral probes of structure have their specific advantages and disadvantages; however, both are applicable to the structural characterization of radioactive compounds and can provide data for interpretation faster and more reliably than the commonly used X-ray powder diffraction method. The experimental methods, examples from the growing data bases, successes and limitations of these spectral probes of crystal structure, and some useful applications to the study of f-element compounds under varying conditions of temperature and pressure are presented

Study of the relationship between chemical structure and antimicrobial activity in a series of hydrazine-based coordination compounds.

Science.gov (United States)

Dobrova, B N; Dimoglo, A S; Chumakov, Y M

2000-08-01

The dependence of antimicrobial activity on the structure of compounds is studied in a series of compounds based on hydrazine coordinated with ions of Cu(II), Ni(II) and Pd(II). The study has been carried out by means of the original electron-topological method developed earlier. A molecular fragment has been found that is only characteristic of biologically active compounds. Its spatial and electron parameters have been used for the quantitative assessment of the activity in view. The results obtained can be used for the antimicrobial activity prediction in a series of compounds with similar structures.

The crystal structure and phase transitions of the magnetic shape memory compound Ni2MnGa

International Nuclear Information System (INIS)

Brown, P J; Crangle, J; Kanomata, T; Matsumoto, M; Neumann, K-U; Ouladdiaf, B; Ziebeck, K R A

2002-01-01

High resolution neutron powder diffraction and single crystal measurements on the ferromagnetic shape memory compound Ni 2 MnGa have been carried out. They enabled the sequence of transformations which take place when the unstressed, stoichiometric compound is cooled from 400 to 20 K to be established. For the first time the crystallographic structure of each of the phases which occur has been determined. At 400 K the compound has the cubic L2 1 structure, and orders ferromagnetically at T C ∼ 365 K. On cooling below ∼ 260 K a super-structure, characterized by tripling of the repeat in one of the (110) cubic directions, forms. This phase, known as the pre-martensitic phase, persists down to the structural phase transition at T M ∼ 200 K and can be described by an orthorhombic unit cell with lattice parameters a ortho = 1/√2a cubic , b ortho = 3/√2a cubic , c ortho = a cubic and space group Pnnm. Below T M the compound has a related orthorhombic super-cell with b ortho ∼ 7/√2a cubic , which can be described within the same space group. The new modulation appears abruptly at T M and remains stable down to at least 20 K

Induction of the synthesis of bioactive compounds of the marine alga Tetraselmis tetrathele (West Butcher grown under salinity stress

Directory of Open Access Journals (Sweden)

Hala Yassin El-Kassas

2016-12-01

Full Text Available This work aims at the induction of the synthesis bioactive compounds in microalgae which are used in aquacultures. Experiments were done using Tetraselmis tetrathele in batch culture for 8 days under different salinity levels. The growth of the alga at salinity 20 ppm was increased by fivefold and synthesis of carotenoids by 20-fold in comparison to the controlled. Increasing NaCl concentration resulted in increasing the fatty acid accumulation in T. tetrathele cells. Saturated fatty acids were the main constituent in the fatty acid methyl esters (FAMEs (3.48 mg/g at salinity 25 ppm. The predominated fatty acids were tridecylic, myristic and pentadecanoic which have potential antimicrobial activities. GC–MS analyses of the alga acetone extract grown under different NaCl concentrations were established. The results showed the presence of 18 bioactive compounds: 9-octadecenamide; in addition to the different esters of some fatty acids: hexanedioic, 1,2-cyclohexanedicarboxylic, phthalic, oleanitrile, hexanedioic and 1,2-cyclohexanedicarboxylic (71.5%; 64.9%; 55.4%; 49.6%; 18.7%; 25.2% and 14.5%, respectively. The study suggested that the alga biosynthesized various bioactive compounds under different salinity levels as defense mechanisms. Accordingly, the growth of T. tetrathele under salinity stress before being used in aquacultures is recommended.

Stability and electronic structure of Zr-based ternary metallic glasses and relevant compounds

International Nuclear Information System (INIS)

Hasegawa, M.; Soda, K.; Sato, H.; Suzuki, T.; Taketomi, T.; Takeuchi, T.; Kato, H.; Mizutani, U.

2007-01-01

The electronic structure of the Zr-based metallic glasses has been investigated by theoretical and experimental approaches. One approach is band calculations of the Zr 2 Ni (Zr 66.7 Ni 33.3 ) compound to investigate the electronic structure of the Zr 66.7 Ni 33.3 metallic glass (ΔT x = 0 K) of which the local atomic structure is similar to that of the Zr 2 Ni compound. The other is photoemission spectroscopy of the Zr 50 Cu 35 Al 15 bulk metallic glass (BMG) (ΔT x = 69 K). Here ΔT x = T x - T g where T x and T g are crystallization and glass transition temperature, respectively. Both results and previous ones on the Zr 55 Cu 30 Ni 5 Al 10 BMG indicate that there is a pseudogap at the Fermi level in the electronic structure of these Zr-based metallic glasses, independent of the value of the ΔT x . This implies that the pseudogap at the Fermi level is one of the factors that stabilize the glass phase of Zr-based metallic glasses

Regeneration of plantlets under NaCl stress from NaN3 treated ...

African Journals Online (AJOL)

use

2011-11-16

Nov 16, 2011 ... plant regeneration under NaCl stressed conditions was assessed in some sugarcane ( ... cell is a useful work for the establishment of pure form of ... balance. The relative water contents (RWC) were calculated .... J. Life Sci.

Structural Characterization and Evaluation of the Antioxidant Activity of Phenolic Compounds from Astragalus taipaishanensis and Their Structure-Activity Relationship

Science.gov (United States)

Pu, Wenjun; Wang, Dongmei; Zhou, Dan

2015-09-01

Eight phenolic compounds were isolated using bio-guided isolation and purified from the roots of Astragalus taipaishanensis Y. C. Ho et S. B. Ho (A. taipaishanensis) for the first time. Their structures were elucidated by ESI-MS, HR-ESI-MS, 1D-NMR and 2D-NMR as 7,2‧-dihydroxy-3‧,4‧-dimethoxy isoflavan (1), formononetin (2), isoliquiritigenin (3), quercetin (4), kaempferol (5), ononin (6), p-hydroxybenzoic acid (7) and vanillic acid (8). Six flavonoids (compounds 1-6) exhibited stronger antioxidant activities (determined by DPPH, ABTS, FRAP and lipid peroxidation inhibition assays) than those of BHA and TBHQ and also demonstrated noticeable protective effects (particularly quercetin and kaempferol) on Escherichia coli under oxidative stress. Additionally, the chemical constituents compared with those of Astragalus membranaceus and the structure-activity relationship of the isolated compounds were both analyzed. The results clearly demonstrated that A. taipaishanensis has the potential to be selected as an alternative medicinal and food plant that can be utilized in health food products, functional tea and pharmaceutical products.

Beyond Chloride Brines: Variable Metabolomic Responses in the Anaerobic Organism Yersinia intermedia MASE-LG-1 to NaCl and MgSO4 at Identical Water Activity

Science.gov (United States)

Schwendner, Petra; Bohmeier, Maria; Rettberg, Petra; Beblo-Vranesevic, Kristina; Gaboyer, Frédéric; Moissl-Eichinger, Christine; Perras, Alexandra K.; Vannier, Pauline; Marteinsson, Viggó T.; Garcia-Descalzo, Laura; Gómez, Felipe; Malki, Moustafa; Amils, Ricardo; Westall, Frances; Riedo, Andreas; Monaghan, Euan P.; Ehrenfreund, Pascale; Cabezas, Patricia; Walter, Nicolas; Cockell, Charles

2018-01-01

Growth in sodium chloride (NaCl) is known to induce stress in non-halophilic microorganisms leading to effects on the microbial metabolism and cell structure. Microorganisms have evolved a number of adaptations, both structural and metabolic, to counteract osmotic stress. These strategies are well-understood for organisms in NaCl-rich brines such as the accumulation of certain organic solutes (known as either compatible solutes or osmolytes). Less well studied are responses to ionic environments such as sulfate-rich brines which are prevalent on Earth but can also be found on Mars. In this paper, we investigated the global metabolic response of the anaerobic bacterium Yersinia intermedia MASE-LG-1 to osmotic salt stress induced by either magnesium sulfate (MgSO4) or NaCl at the same water activity (0.975). Using a non-targeted mass spectrometry approach, the intensity of hundreds of metabolites was measured. The compatible solutes L-asparagine and sucrose were found to be increased in both MgSO4 and NaCl compared to the control sample, suggesting a similar osmotic response to different ionic environments. We were able to demonstrate that Yersinia intermedia MASE-LG-1 accumulated a range of other compatible solutes. However, we also found the global metabolic responses, especially with regard to amino acid metabolism and carbohydrate metabolism, to be salt-specific, thus, suggesting ion-specific regulation of specific metabolic pathways. PMID:29535699

Beyond Chloride Brines: Variable Metabolomic Responses in the Anaerobic Organism Yersinia intermedia MASE-LG-1 to NaCl and MgSO4 at Identical Water Activity

Directory of Open Access Journals (Sweden)

Petra Schwendner

2018-02-01

Full Text Available Growth in sodium chloride (NaCl is known to induce stress in non-halophilic microorganisms leading to effects on the microbial metabolism and cell structure. Microorganisms have evolved a number of adaptations, both structural and metabolic, to counteract osmotic stress. These strategies are well-understood for organisms in NaCl-rich brines such as the accumulation of certain organic solutes (known as either compatible solutes or osmolytes. Less well studied are responses to ionic environments such as sulfate-rich brines which are prevalent on Earth but can also be found on Mars. In this paper, we investigated the global metabolic response of the anaerobic bacterium Yersinia intermedia MASE-LG-1 to osmotic salt stress induced by either magnesium sulfate (MgSO4 or NaCl at the same water activity (0.975. Using a non-targeted mass spectrometry approach, the intensity of hundreds of metabolites was measured. The compatible solutes L-asparagine and sucrose were found to be increased in both MgSO4 and NaCl compared to the control sample, suggesting a similar osmotic response to different ionic environments. We were able to demonstrate that Yersinia intermedia MASE-LG-1 accumulated a range of other compatible solutes. However, we also found the global metabolic responses, especially with regard to amino acid metabolism and carbohydrate metabolism, to be salt-specific, thus, suggesting ion-specific regulation of specific metabolic pathways.

Magnetic properties of Fe-rich rare-earth intermetallic compounds with a ThMn12 structure

International Nuclear Information System (INIS)

Ohashi, K.; Tawara, Y.; Osugi, R.; Shimao, M.

1988-01-01

Sm(Fe/sub 1-//sub x/M/sub x/) 12 ternary compounds based on the tetragonal ThMn 12 structure where M is Ti, Si, V, Cr, and Mo were investigated. M atoms have a preference for site occupation. Ti atoms occupy the 8i or 8j site and Cr atoms occupy the 8i site. Curie temperatures on Sm(M,Fe) 12 compounds are around 590 K except for the SmMo 2 Fe 10 compound (T/sub c/ = 483 K). The SmTiFe 11 and SmSi 2 Fe 10 compounds have a high saturation magnetization and magnetic anisotropy

A new automated NaCl based robust method for routine production of gallium-68 labeled peptides

Science.gov (United States)

Schultz, Michael K.; Mueller, Dirk; Baum, Richard P.; Watkins, G. Leonard; Breeman, Wouter A. P.

2017-01-01

A new NaCl based method for preparation of gallium-68 labeled radiopharmaceuticals has been adapted for use with an automated gallium-68 generator system. The method was evaluated based on 56 preparations of [68Ga]DOTATOC and compared to a similar acetone-based approach. Advantages of the new NaCl approach include reduced preparation time ( 97%), and specific activity (> 40 MBq nmole−1 [68Ga]DOTATOC) and is well-suited for clinical production of radiopharmaceuticals. PMID:23026223

Over-expression of Arabidopsis DnaJ (Hsp40) contributes to NaCl ...

African Journals Online (AJOL)

USER

2010-02-15

Feb 15, 2010 ... levels of DnaJ in their transgenic sense lines exhibited tolerance to NaCl stress. Under 120 mM ... polymerase chain reaction; RT-PCR, reverse transcriptase –. PCR; CTAB ..... Engineering salt tolerance in plants. Curr. Opin.

Elevated NaCl concentration improves cryotolerance and developmental competence of porcine oocytes

DEFF Research Database (Denmark)

Lin, L; Du, Y; Liu, Y

2009-01-01

High hydrostatic pressure has been reported to improve the fertilizing or developmental ability of mammalian spermatozoa, oocytes and embryos. This study investigated the effect of another stress, temporarily increased NaCl concentration, on cryotolerance and developmental competence of porcine...

Short-pulse CO2-laser damage studies of NaCl and KCl windows

International Nuclear Information System (INIS)

Newnam, B.E.; Nowak, A.V.; Gill, D.H.

1979-01-01

The damage resistance of bare surfaces and the bulk interior of NaCl and KCl windows was measured with a short-pulse CO 2 laser at 10.6 μm. Parametric studies with 1.7-ns pulses indicated that adsorbed water was probably the limiting agent on surface thresholds in agreement with previous studies at long pulsewidths. Rear-surface thresholds up to 7 J/cm 2 were measured for polished NaCl windows, whereas KCl surfaces damaged at approximately 60% of this level. The breakdown electric-field thresholds of exit surfaces were only 50% of the value of the bulk materials. The pulsewidth dependence of surface damage from 1 to 65 ns, in terms of incident laser fluence, increased as t/sup 1/3/

Data on changes in red wine phenolic compounds and headspace aroma compounds after treatment of red wines with chitosans with different structures

Directory of Open Access Journals (Sweden)

Luís Filipe-Ribeiro

2018-04-01

Full Text Available Data in this article presents the changes on phenolic compounds and headspace aroma abundance of a red wine spiked with 4-ethylphenol and 4-ethylguaiacol and treated with a commercial crustacean chitin (CHTN, two commercial crustacean chitosans (CHTB, CHTD, one fungal chitosan (CHTF, one additional chitin (CHTNA and one additional chitosan (CHTC produced by alkaline deacetylation of CHTN and CHTB, respectively. Chitin and chitosans presented different structural features, namely deacetylation degree (DD, average molecular weight (MW, sugar and mineral composition (“Reducing the negative sensory impact of volatile phenols in red wine with different chitosan: effect of structure on efficiency” (Filipe-Ribeiro et al., 2018 [1]. Statistical data is also shown, which correlates the changes in headspace aroma abundance of red wines with the chitosans structural features at 10 g/h L application dose. Keywords: Red wine, 4-Ethylphenol, 4-Ethylguaiacol, Chitosan, Chitin, Chromatic characteristics, Phenolic compounds, Headspace aroma abundance

The determination of the crystal structures of some uranium compounds by means of x-ray and neutron diffraction

International Nuclear Information System (INIS)

Adrian, H.W.W.

1977-10-01

In industrial uranium processing or reprocessing procedures, aqueous uranyl nitrate solutions are an intermediate product. The compounds, whose structures are reported, might prove valuable as alternative crystallization products to existing methods of extracting the uranium from solution. The compounds are obtained by the addition of hydroxylammonium to the uranyl nitrate solution and are of the general formula UO 2 (NH 2 0) 2 .xH 2 0, where x can take the values zero, two, three and four. In addition a compound of the formula UO 2 (NH 2 0) 2 .2(NH 2 CH).2H 2 0 was obtained. The UO 2 (NH 2 0) compound crystallized in a monoclinic crystal form. Crystals large enough for neutron diffraction were not obtained. The structure of the UO 2 (NH 2 0) 2 .2H 2 0 could not be solved because only disordered crystalline material was available. The structure of UO 2 (NH 2 0) 2 .3H 2 0 was solved by means of room- and low-temperature neutron diffraction. The unit cell is orthorhombic. The structure of α-UO 2 (NH 2 0) 2 .4H 2 0 was investigated by means of room-temperature x-ray and room- and low-temperature neutron diffraction. The unit cell is triclinic. This compound strongly resembles the trihydrate. The UO 2 (NH 2 0) 2 .2(NH 2 0H).2H 2 0 compound gave crystals large enough for single crystal x-ray but not neutron diffraction. The unit cell is orthorhombic. The characteristic powder patterns (indexed except for the dihydrate compound) of the above compounds are reported [af

NaCl islands decorated with 2D or 3D 3,4,9,10-perylene-tetracarboxylic-dianhydride nanostructures

NARCIS (Netherlands)

Sun, Xiaonan; Silly, Fabien

2010-01-01

The formation of PTCDA (3,4,9,10-perylene-tetracarboxylic-dianhydride) nanostrutures on Au(1 1 1)-(22 x root 3) covered with NaCl islands has been studied using scanning tunneling microscopy (STM). Atomically resolved STM images show that NaCl grows as (1 0 0)-terminated layers on Au(1 1 1)-(22 x

Quantitative Structure Activity Relationship of Cinnamaldehyde Compounds against Wood-Decaying Fungi

Directory of Open Access Journals (Sweden)

Dongmei Yang

2016-11-01

Full Text Available Cinnamaldehyde, of the genius Cinnamomum, is a major constituent of the bark of the cinnamon tree and possesses broad-spectrum antimicrobial activity. In this study, we used best multiple linear regression (BMLR to develop quantitative structure activity relationship (QSAR models for cinnamaldehyde derivatives against wood-decaying fungi Trametes versicolor and Gloeophyllun trabeum. Based on the two optimal QSAR models, we then designed and synthesized two novel cinnamaldehyde compounds. The QSAR models exhibited good correlation coefficients: R2Tv = 0.910 for Trametes versicolor and R2Gt = 0.926 for Gloeophyllun trabeum. Small errors between the experimental and calculated values of two designed compounds indicated that these two QSAR models have strong predictability and stability.

Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

International Nuclear Information System (INIS)

Umreiko, D.S.; Nikanovich, M.V.

1985-01-01

The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

Crystal structure of CsTb(PO3)4 compound

International Nuclear Information System (INIS)

Palkina, K.K.; Maksimova, S.I.; Kuznetsov, V.G.; Chibiskova, N.T.

1978-01-01

The X-ray structural study of compounds of the CsLn(PO 3 ) 4 series has been made. Found is the presence of two structural types for CsPr(PO 3 ) 4 (cubic and monoclinic modifications), one type for CsNd(PO 3 ) 4 (cubic modification) and for CsTb(PO 3 ) 4 (monoclinic modification). For the CsTb(PO 3 ) 4 monocrystal the lattice parameters are determined: a=7.032 +- 0.001; b=8.705 +- 0.001; c=9.051 +- 0.001 A; α=90 deg, β=90 deg, γ=100 deg, Z=2, V=545.68 A 3 , dsub(exp)=3.70 g/cm 3 . The structure character is presented as infinite chains of (PO 4 ) tetrahedrons, stretched along the ''C'' period. Tb and Cs atoms are rounded by 8 atoms of oxygen. Tb polyhedron are irregular octaapexes or strongly deformed tetragonal antiprisms. Tb-Tb shortest distance is 6.59 A

Structural, electronic and elastic properties of REIr{sub 2} (RE=La and Ce) Laves phase compounds

Energy Technology Data Exchange (ETDEWEB)

Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Fatima, Bushra; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

2016-05-23

REIr{sub 2} (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a{sub 0}), bulk modulus (B), pressure derivative of bulk modulus (B′) and density of state at Fermi level N(E{sub F}) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds

International Nuclear Information System (INIS)

Helguera, Aliuska Morales; Cordeiro, M. Natalia D.S.; Perez, Miguel Angel Cabrera; Combes, Robert D.; Gonzalez, Maykel Perez

2008-01-01

In this work, Quantitative Structure-Activity Relationship (QSAR) modelling was used as a tool for predicting the carcinogenic potency of a set of 39 nitroso-compounds, which have been bioassayed in male rats by using the oral route of administration. The optimum QSAR model provided evidence of good fit and performance of predicitivity from training set. It was able to account for about 84% of the variance in the experimental activity and exhibited high values of the determination coefficients of cross validations, leave one out and bootstrapping (q 2 LOO = 78.53 and q 2 Boot = 74.97). Such a model was based on spectral moments weighted with Gasteiger-Marsilli atomic charges, polarizability and hydrophobicity, as well as with Abraham indexes, specifically the summation solute hydrogen bond basicity and the combined dipolarity/polarizability. This is the first study to have explored the possibility of combining Abraham solute descriptors with spectral moments. A reasonable interpretation of these molecular descriptors from a toxicological point of view was achieved by means of taking into account bond contributions. The set of relationships so derived revealed the importance of the length of the alkyl chains for determining carcinogenic potential of the chemicals analysed, and were able to explain the difference between mono-substituted and di-substituted nitrosoureas as well as to discriminate between isomeric structures with hydroxyl-alkyl and alkyl substituents in different positions. Moreover, they allowed the recognition of structural alerts in classical structures of two potent nitrosamines, consistent with their biotransformation. These results indicate that this new approach has the potential for improving carcinogenicity predictions based on the identification of structural alerts

Diverse Cd(II) compounds based on N-benzoyl-L-glutamic acid and N-donor ligands: Structures and photoluminescent properties

Science.gov (United States)

Ma, Ning; Guo, Wei-Ying; Song, Hui-Hua; Yu, Hai-Tao

2016-01-01

Five new Cd(II) coordination polymers with N-benzoyl-L-glutamic acid (H2bzgluO) and different N-donor ligands, [Cd(bzgluO)(2,2‧-bipy)(H2O)]n (1), [Cd(bzgluO)(2,4‧-bipy)2(H2O)·3H2O]n (2), [Cd(bzgluO)(phen)·H2O]n (3), [Cd(bzgluO)(4,4‧-bipy)(H2O)]n (4), [Cd(bzgluO)(bpp)(H2O)·2H2O]n (5) were synthesized (2,2‧-bipy=2,2‧-bipyridine, 2,4‧-bipy=2,4‧-bipyridine, phen=1,10-phenanthroline, 4,4‧-bipy=4,4‧-bipyridine, bpp=1,3-di(4-pyridyl)propane). Compounds 1-2 exhibit a 1D single-chain structure. Compound 1 generates a 2D supramolecular structure via π-π stacking and hydrogen bonding, 3D architecture of compound 2 is formed by hydrogen bonding. Compound 3 features a 1D double-chain structure, which are linked by π-π interactions into a 2D supramolecular layer. Compounds 4-5 display a 2D network structure. Neighboring layers of 4 are extended into a 3D supramolecular architecture through hydrogen bonding. The structural diversity of these compounds is attributed to the effect of ancillary N-donor ligands and coordination modes of H2bzgluO. Luminescent properties of 1-5 were studied at room temperature. Circular dichroism of compounds 1, 2 and 5 were investigated.

Band structure of Heusler compounds studied by photoemission and tunneling spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Arbelo Jorge, Elena

2011-07-01

Heusler compounds are key materials for spintronic applications. They have attracted a lot of interest due to their half-metallic properties predicted by band structure calculations. The aim of this work is to evaluate experimentally the validity of the predictions of half metallicity by band structure calculations for two specific Heusler compounds, Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa. Two different spectroscopy methods for the analysis of the electronic properties were used: Angular Resolved Ultraviolet Photoemission Spectroscopy (ARUPS) and Tunneling Spectroscopy. Heusler compounds are prepared as thin films by RF-sputtering in an ultra high vacuum system. For the characterization of the samples, bulk and surface crystallographic and magnetic properties of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa are studied. X-ray and electron diffraction reveal a bulk and surface crossover between two different types of sublattice order (from B2 to L2{sub 1}) with increasing annealing temperature. X-ray magnetic circular dichroism results show that the magnetic properties in the surface and bulk are identical, although the magnetic moments obtained are 5 % below from the theoretically predicted. By ARUPS evidence for the validity of the predicted total bulk density of states (DOS) was demonstrated for both Heusler compounds. Additional ARUPS intensity contributions close to the Fermi energy indicates the presence of a specific surface DOS. Moreover, it is demonstrated that the crystallographic order, controlled by annealing, plays an important role on broadening effects of DOS features. Improving order resulted in better defined ARUPS features. Tunneling magnetoresistance measurements of Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} and Co{sub 2}MnGa based MTJ's result in a Co{sub 2}FeAl{sub 0.3}Si{sub 0.7} spin polarization of 44 %, which is the highest experimentally obtained value for this compound, although it is lower than the 100 % predicted. For Co

Crystal structure of a Ce2Fe2Mg15 compound

International Nuclear Information System (INIS)

Opainich, I.M.; Pavlyuk, V.V.; Bodak, O.I.

1996-01-01

A structure of a new Ce2Fe2Mg15 ternary compound (P63/mmc sp.gr., a=1.0324(5) nm, c=1.02080(4) nm) was determined by powder methods on a DRON-4.07 automatic diffractometer. The structure of a Ce2Fe2Mg15 crystal is a new variant of the ordered Th2Ni17 type superstructure, in which cerium atoms occupy the thorium positions; magnesium atoms occupy the nickel position 6g, 12k, and 12j; and iron atoms occupy the 4f position

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

International Nuclear Information System (INIS)

Wang, Yimin; Bowman, Joel M.; Kamarchik, Eugene

2016-01-01

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na + H 2 O, F − H 2 O, and Cl − H 2 O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H 2 O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na + and aVTZ basis for Cl − and F − ), over a large range of distances and H 2 O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

Molecular structure descriptors in the computer-aided design of biologically active compounds

International Nuclear Information System (INIS)

Raevsky, Oleg A

1999-01-01

The current state of description of molecular structure in computer-aided molecular design of biologically active compounds by means of descriptors is analysed. The information contents of descriptors increases in the following sequence: element-level descriptors-structural formulae descriptors-electronic structure descriptors-molecular shape descriptors-intermolecular interaction descriptors. Each subsequent class of descriptors normally covers information contained in the previous-level ones. It is emphasised that it is practically impossible to describe all the features of a molecular structure in terms of any single class of descriptors. It is recommended to optimise the number of descriptors used by means of appropriate statistical procedures and characteristics of structure-property models based on these descriptors. The bibliography includes 371 references.

Effects of NaCl stress on seed germination, early seedling growth ...

African Journals Online (AJOL)

Effects of salt stress on seed germination, early seedling growth and some physiological characteristics were evaluated for four cauliflower species in seven treatments of salinity including 0 (control), 34, 68, 102, 136, 170 and 204 mM NaCl in a three replicated randomized completely block design (RCBD). This result shows ...

Color kinetics and acrylamide formation in NaCl soaked potato chips

DEFF Research Database (Denmark)

Pedreschi, Franco; Bustos, Oscar; Mery, Domingo

2007-01-01

The objective of this work was to study the kinetics of color development in blanched and blanched-NaCl impregnated potato slices during frying by using the dynamic method and also to evaluate the effect of NaCl in reducing acrylamide formation in potato chips. The measurement of color was done b...

Crystal structure of the quaternary compounds CuFe2AlSe4 and ...

Indian Academy of Sciences (India)

2014-05-29

May 29, 2014 ... semiconductor compound families of the third-, fourth- and fifth-order derivatives of the .... showed single phases. The powder patterns were ... and tetragonal cells with similar magnitudes to the parent chalcopyrite structures,.

Combinations of nisin with salt (NaCl) to control Listeria ...

African Journals Online (AJOL)

This study evaluated the effect of combinations of nisin with salt (NaCl) to control Listeria monocytogenes on sheep natural sausage casings. Casings were inoculated with 3.0 x 105 cfu/g final inocula of L. monocytogenes, stored at 6°C in different solutions of nisin at 0, 100, 150 and 200 ìg/g. Each combined with salt at 0, 4, ...

Magnetoplastic effect in irradiated NaCl and LiF crystals

International Nuclear Information System (INIS)

Al'shitz, V.I.; Darinskaya, E.V.; Kazakova, O.L.

1997-01-01

The effect of low x-ray irradiation doses (≅10 2 rad) on the magnetoplastic effect - the detachment of dislocations from paramagnetic centers under the action of an external magnetic field B - in alkali-halide crystals has been investigated. The measurements were performed on LiF crystals and three types of NaCl crystals, differing in impurity content. The dependence of the mean free path l of the dislocations on the rotational frequency ν of a sample in a magnetic field was especially sensitive to low irradiation doses. In unirradiated crystals this dependence is a single-step dependence and is characterized by a critical frequency ν c ∝B 2 above which the magnetoplastic effect is not observed. The frequency ν c depends only on the type of paramagnetic centers, and not on their density. Even the lowest irradiation dose employed ( c2 , that is insensitive to the irradiation dose, and that corresponds to the appearance of magnetically sensitive stoppers of a new type under irradiation. The initial critical frequency ν c1 , as a rule, also varies with the dose, reflecting the change in state of the impurity complexes (Ca in NaCl and Mg in LiF). Specifically, it is shown for NaCl(Ca) crystals that as the irradiation dose increases, the frequency ν c1 increases, gradually approaching the value ν c2 , so that by the time the dose is ≅300 rad, the dependence l(ν) once again becomes a single-step dependence, dropping sharply only for ν≥ν c2 . It is shown that the addition of a small number of Ni atoms to a NaCl crystal makes the Ca complexes radiation resistant, and the critical frequency ν c1 corresponding to them initially equals ν c2 for crystals with no Ni. The recombination kinetics of radiation defects in the case in which the samples are irradiated under a tungsten lamp was investigated. A possible physical model of the observed dependences is discussed

X-Ray Absorption Near-Edge Structure (XANES) of Calcium L3,2 Edges of Various Calcium Compounds and X-Ray Excited Optical Luminescence (XEOL) Studies of Luminescent Calcium Compounds

International Nuclear Information System (INIS)

Ko, J. Y. Peter; Zhou Xingtai; Sham, T.-K.; Heigl, Franziskus; Regier, Tom; Blyth, Robert

2007-01-01

X-ray absorption at calcium L3,2 edges of various calcium compounds were measured using a high resolution Spherical Grating Monochromator (SGM) at the Canadian Light Source (CLS). We observe that each compound has its unique fine structure of L3,2 edges. This uniqueness is due to differences in local structure of compounds. We also performed (X-ray Excited Optical Luminescence) XEOL of selected luminescent calcium compounds to investigate their optical properties. XEOL is a photon-in-photon-out technique in which the optical luminescence that is excited by tunable x-rays from a synchrotron light source is monitored. Depending on excitation energy of the x-ray, relative intensities of luminescence peaks vary. Recent findings of the results will be presented here

Pore structure modification of cement concretes by impregnation with sulfur-containing compounds

Directory of Open Access Journals (Sweden)

YANAKHMETOV Marat Rafisovich

2015-02-01

Full Text Available The authors study how the impregnation with sulfur-containing compounds changes the concrete pore structure and how it influences on the water absorption and watertightness. The results of this research indicate that impregnation of cement concrete with water-based solution of polysulphide modifies pore structure of cement concrete in such a way that it decreases total and effective porosity, reduces water absorption and increases watertightness. The proposed impregnation based on mineral helps to protect for a long time the most vulnerable parts of buildings – basements, foundations, as well as places on the facades of buildings exposed to rain, snow and groundwater. Application of the new product in the construction industry can increase the durability of materials, preventing the destruction processes caused by weathering, remove excess moisture in damp basements. The surfaces treated by protective compounds acquire antisoiling properties for a long time, and due to reduced thermal conductivity the cost of heating buildings is decreased. The effectiveness of the actions and the relatively low cost of proposed hydrophobizator makes it possible to spread widely the proposed protection method for building structures.

Synthesis, Crystal and Electronic Structure of the Quaternary Magnetic EuTAl4Si2 (T = Rh and Ir) Compounds

Energy Technology Data Exchange (ETDEWEB)

Maurya, Arvind [Tata Institute of Fundamental Research; Thamizhavel, Arumugam [Tata Institute of Fundamental Research; Provino, Alessia [University of Genova; Pani, Marcella [University of Genova; Manfrinetti, Pietro [University of Genova; Paudyal, Durga [Ames Laboratory; Dhar, Sudesh Kumar [Tata Institute of Fundamental Research

2014-01-22

Single crystals of the quaternary europium compounds EuRhAl4Si2 and EuIrAl4Si2 were synthesized by using the Al–Si binary eutectic as a flux. The structure of the two quaternary compounds has been refined by single crystal X-ray diffraction. Both compounds are stoichiometric and adopt an ordered derivative of the ternary KCu4S3 structure type (tetragonal tP8, P4/mmm). The two compounds reported here represent the first example of a quaternary and truly stoichiometric 1:1:4:2 phase crystallizing with this structure type. In light of our present results, the structure of the BaMg4Si3 compound given in literature as representing a new prototype is actually isotypic with the KCu4S3 structure. Local spin density approximation including the Hubbard U parameter (LSDA + U) calculations show that Eu ions are in the divalent state, with a significant hybridization between the Eu 5d, Rh (Ir) 4d (5d), Si 3p and Al 3p states. Magnetic susceptibility measured along the [001] direction confirms the divalent nature of the Eu ions in EuRhAl4Si2 and EuIrAl4Si2, which order magnetically near 11 and 15 K, respectively.

The effects of NaCl priming on salt tolerance in sunflower ...

African Journals Online (AJOL)

This experiment was conducted to evaluate the effects of NaCl priming with KNO3 on the germination traits and seedling growth of four Helianthus annuus L. cultivars under salinity conditions. Seeds of four spring sunflower (Armawireski, Airfloure, Alestar and Ismailli) were primed with KNO3 (-1.0 M Pa) for 24 h in ...

Rootstock Effect on the Tolerance of cv. Hass Avocado Plants to Nacl Stress Efecto del Portainjerto en la Tolerancia de Plantas de Palto cv. Hass al Estrés por NaCl

Directory of Open Access Journals (Sweden)

Mónica Castro V

2009-09-01

Full Text Available The avocado tree (Persea americana Mill. is one of the species most sensitive to salinity. Since the root system of this species is particularly affected by this type of stress, it is crucial to find a rootstock that is tolerant to saline water irrigation. Plant material from the cv. Hass was grafted on five rootstocks to find possible candidates: the clonal ‘Duke 7’, ‘Nabal’, ‘Degania 117’,’Mexicola’, and ‘Zutano’ seedlings. One year-old plants were placed in 55 L pots; river sand was used as substrate, and the plants were fertilized with a modified Hoagland solution. Vegetative growth and internal nutrient content were compared with control plants with 30 mg L-1 of Cl-, and plants treated with 200 mg L-1 Cl- for 130 days using NaCl in the nutrient solution (5.64 mM. No interaction between NaCl and the rootstocks for the vegetative growth variables was detected neither in K+ internal foliar or root content nor Ca+2 root. With regard to the carbon assimilation rate, the Nabal rootstock showed the highest rates under the NaCl treatment by retaining the highest chloride concentration in the roots and greatly limiting the concentration found in the leaves of the cv. Hass cultivar. It is therefore a promising rootstock for salt tolerance.El palto (Persea americana Mill. es una de las especies más sensibles a la salinidad, debido a que su sistema radical es particularmente afectado por este estrés, es importante identificar un portainjerto tolerante al riego con agua salina. Para encontrar posibles candidatos se utilizó material vegetal del cv. Hass injertado sobre cinco portainjertos, el clonal Duke 7 y los provenientes de semilla, Nabal, Degania 117, Mexícola y Zutano. Plantas de 1 año de edad fueron colocadas en macetas de 55 L, con arena de río como sustrato y fertilizadas con una solución Hoagland modificada. Durante 130 días se comparó el crecimiento vegetativo y los contenidos internos de nutrientes en plantas

Diffusion bonding of transition structures for integral aluminium-fibre reinforced polymer (FRP) compounds

Energy Technology Data Exchange (ETDEWEB)

Hehl, A. von [IWT - Stiftung Institut fuer Werkstofftechnik, Hauptabteilung Werkstofftechnik, Bremen (Germany); Syassen, F. [Airbus Operations GmbH, Metal Technology, Bremen (Germany); Schimanski, K.

2012-04-15

Components in hybrid design become more and more important in terms of their lightweight potential. In this context the demand for weight saving in aerospace leads to increasing numbers of applications of fibre composites for primary structural components. In consequence the use of FRP-metal compounds is necessary. Within the investigations of the researcher group ''Schwarz Silber'' (FOR 1224) founded by the DFG (German Research Foundation) material optimised interface structures for advanced CFRP-aluminium compounds are currently being studied. Within their work the researcher group focussed on three concepts realizing the transition structures: the usage of wires (titanium), foils (titanium) and fibres (glass fibre) as transition elements between CFRP and aluminium. For the connection of the aluminium sheet and the transition element die-casting and laser beam welding are basically used. As a possible alternative to the both liquid phase processes a feasibility study haven been done focussing the solid state processes diffusion bonding. The experimental results show the high potential of this process in view of the transferable loads for integral transition structures. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Crystal structure and magnetic properties of PrCo6.8-xCuxHf0.2 compounds

International Nuclear Information System (INIS)

Luo, J; Liang, J K; Guo, Y Q; Liu, Q L; Liu, F S; Yang, L T; Zhang, Y; Rao, G H

2004-01-01

The effects of Cu substitution on the crystal structure and magnetic properties of PrCo 6.8-x Cu x Hf 0.2 (x = 0-1.0) compounds were investigated by means of x-ray powder diffraction and magnetic measurements. The as-cast PrCo 6.8-x Cu x Hf 0.2 compounds crystallize in the TbCu 7 -type structure with the space group P6/mmm. The Curie temperature and magnetic anisotropy field decrease with increasing Cu content. A spin reorientation behaviour has been observed in the PrCo 6.8-x Cu x Hf 0.2 compounds. The addition of Cu weakens the anisotropy of the Co sublattice, leading to an increase in the spin reorientation temperature with increasing content of Cu

Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria.

Science.gov (United States)

Gao, Bo; Zhang, Jianming; Xie, Lianhui

2018-01-01

The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria . In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR) spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria .

Structure Analysis of Effective Chemical Compounds against Dengue Viruses Isolated from Isatis tinctoria

Directory of Open Access Journals (Sweden)

Bo Gao

2018-01-01

Full Text Available The history of Chinese herb research can be traced back to thousands of years ago, and the abundant knowledge accumulated for these herbs makes them good candidates for developing new natural drugs. Isatis tinctoria is probably the most well-studied Chinese herb, which has been identified to be effective against dengue fever. However, the underlying biological mechanisms are still unclear. In this study, we adopt combined methods of bioactive trace technology and phytochemical extraction and separation, to guide the isolation and purification of the effective chemical constituents on the water-soluble components of aerial parts of Isatis tinctoria. In addition, we apply polarimetry and 1D or 2D nuclear magnetic resonance (NMR spectroscopy to identify their structures, which lay a foundation for further study on the biological mechanisms underlying medicinal effects of Isatis tinctoria using in vitro and in vivo experiments. Specifically, we identify and infer the structures of 27 types of chemical compounds named GB-1, GB-2, …, GB-27, respectively, among which GB-7 is a novel compound. Further study of these compounds is critical to reveal the secrets behind the medicinal effects of Isatis tinctoria.

Crystal structures and luminescence of two cadmium-carboxylate cluster-based compounds with mixed ligands

Energy Technology Data Exchange (ETDEWEB)

Ma, Hui-Fang; Lei, Qian; Wang, Yu-Ling; Yin, Shun-Gao; Liu, Qing-Yan [College of Chemistry and Chemical Engineering and Key Lab. of Functional Small Organic Molecule of Ministry of Education, Jiangxi Normal Univ., Nanchang (China)

2017-04-04

Reactions of Cd(NO{sub 3}){sub 2}.4H{sub 2}O with 2-quinolinecarboxylic acid (H-QLC) in the presence of 1,4-benzenedicarboxylic acid (H{sub 2}-BDC) or 1,3,5-benzenetricarboxylic acid (H-BTC) in DMF/H{sub 2}O solvent afforded two compounds, namely, [Cd(QLC)(BDC){sub 1/2}(H{sub 2}O)]{sub n} (1) and [Cd(QLC)(BTC){sub 1/3}]{sub n} (2). Both compounds are two-dimensional (2D) frameworks but feature different cadmium-carboxylate clusters as a result of the presence of the polycarboxylate ligands with different geometries and coordination preference. The dinuclear Cd{sub 2}(QLC){sub 2} units in 1 are bridged by the pairs of bridging water ligands to give a one-dimensional (1D) chain, which is further linked by the second ligand of BDC{sup 2-} to form a 2D structure. Compound 2 is constructed from unique hexanuclear macrometallacyclic Cd{sub 6}(QLC){sub 6} clusters, which are linked by the surrounding BTC{sup 3-} ligands to generate a 2D structure. Photoluminescence studies showed both compounds exhibit ligand-centered luminescent emissions with emission maxima at 405 and 401 nm, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

An approach to determination of phenolic compounds in seawater using SPME-GC-MS based on SWCNTs coating

Science.gov (United States)

Zhu, Jia; Wang, Ying; Zeng, Lin

2016-08-01

Phenolic compounds have become one kind of the important pollutants of the marine environment. Single-walled Carbon nanotubes, as one-dimensional nano materials, have light weight and perfect hexagonal structure of connections, with many unusual mechanical, chemical and electrical properties. In recent years, with the research of carbon nanotubes and other nano materials, the application prospect is also constantly discussed. In this paper, homemade single-walled carbon nanotubes (SWCNTs) coating was used for establishing an analytical approach to the determination of five kinds of phenolic compounds in seawater using SPME-GC-MS. Optimal conditions: After saturation was conducted with NaCl, and pH was adjusted to 2.0 with H2SO4, the extract was immersed in a water bath at 40°C for GC-MS determination through 40-min agitating extraction at 500 rmin-1 and 3-min desorption at 280°C. The liniearities ranged between 0.01-100 μg L-1, and the determination limits ranged between 1.5-10 ng L-1. The relative standard deviation (RSD, n = 5) was less than 6.5%. For the phenolic compounds obtained from the spiked recovery test for actual seawater samples, the rates of recovery were 87.5%-101.7%, and the RSDs were less than 8.8%, which met the requirements of determination. Due to its simplicity, high efficiency and low consumption, this approach is suitable for the analysis of trace amounts of phenolic compounds in marine waters.

Effect of halopriming on the induction of nacl salt tolerance in different wheat genotypes

International Nuclear Information System (INIS)

Muhammad, Z.; Hussain, F.; Rehmanullah, M.; Majeed, A.

2015-01-01

Salinity is a major environmental stress limiting plant growth and productivity of wide range of crops with impairing effects on germination and yield. The present study was conducted to assess the induction of salt tolerance in seven wheat genotypes (Bakhtawar-92, Bhakar-2002, Fakhar-e-Sarhad, Khyber-87, Nasir-2000, Pirsabak-2005, and Uqab-2000) at germination and seedling stage through halo-priming with NaCl. Seeds of each wheat genotype were halo-primed separately. Halo-primed seeds of each wheat genotype were subjected to 0.02 (control), 2, 4, 6 and 8 dS/m NaCl salinity under laboratory conditions. Germination percentage age varied significantly among various wheat genotypes; however, differences between different salt concentrations were non-significant. All the seedling growth characters (germination, plumule growth, fresh and dry weight of seedling and moisture contents) exhibited significant differences among wheat genotypes as well as under the applied salt concentration except for radicle growth which varied non-significantly under salt stress. Interaction between various wheat genotypes and salt concentration was also significant for all the seedling growth characters, while it was non-significant for germination percentage age. It is concluded that NaCl proved to be effective priming agents in inducing salt tolerance in the tested wheat genotypes. (author)

Recuperación de fenol de aguas residuales industriales por tratamiento con NaCl

Directory of Open Access Journals (Sweden)

Iveth Serna

2003-01-01

Full Text Available En el presente trabajo se explora una técnica para la recuperación de fenol de aguas residuales que hasta el momento se ha realizado en forma empírica en algunas industrias locales. Se realizó un diseño experimental donde se tomó la concentración de NaCl como variable de entrada del proceso y el porcentaje de recuperación de fenol como variable de salida. El análisis estadístico de los datos muestra que la concentración de NaCl es una variable de suma importancia en el proceso. Se determinó que el mejor punto de operación está a 25º C, con un pH inicial entre 2 y 3, una concentración inicial de fenol de 6% y concentración inicial de NaCl de 21,5%, logrando una recuperación del fenol del 79 % con una concentración de fenol en la fase orgánica del 83 %. Además de la parte experimental, en el trabajo se exponen algunas teorías desarrolladas acerca de la separación de una solución de no electrolito y agua por adición de sal.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

Science.gov (United States)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in

Field and laboratory investigations on the effects of road salt (NaCl) on stream macroinvertebrate communities

International Nuclear Information System (INIS)

Blasius, B.J.; Merritt, R.W.

2002-01-01

Short-term exposure to road salt did not significantly affect stream macro-invertebrate communities. - Field and laboratory experiments were conducted to examine the effects of road salt (NaCl) on stream macroinvertebrates. Field studies investigated leaf litter processing rates and functional feeding group composition at locations upstream and downstream from point source salt inputs in two Michigan, USA streams. Laboratory studies determined the effects of increasing NaCl concentrations on aquatic invertebrate drift, behavior, and survival. Field studies revealed that leaves were processed faster at upstream reference sites than at locations downstream from road salt point source inputs. However, it was sediment loading that resulted in partial or complete burial of leaf packs, that affected invertebrate activity and confounded normal leaf pack colonization. There were no significant differences that could be attributed to road salt between upstream and downstream locations in the diversity and composition of invertebrate functional feeding groups. Laboratory drift and acute exposure studies demonstrated that drift of Gammarus (Amphipoda) may be affected by NaCl at concentrations greater than 5000 mg/l for a 24-h period. This amphipod and two species of limnephilid caddisflies exhibited a dose response to salt treatments with 96-h LC 50 values of 7700 and 3526 mg NaCl/l, respectively. Most other invertebrate species and individuals were unaffected by NaCl concentrations up to 10,000 mg/l for 24 and 96 h, respectively

Relationship structure-antioxidant activity of hindered phenolic compounds

Directory of Open Access Journals (Sweden)

Weng, X. C.

2014-12-01

Full Text Available The relationship between the structure and the antioxidant activity of 21 hindered phenolic compounds was investigated by Rancimat and DPPH· tests. 3-tert-butyl-5-methylbenzene-1,2-diol is the strongest antioxidant in the Rancimat test but not in the DPPH· test because its two hydroxyl groups have very strong steric synergy. 2,6-Ditert-butyl-4-hydroxy-methylphenol exhibits a strong antioxidant activity as 2,6-ditertbutyl- 4-methoxyphenol does in lard. 2,6-Ditert-butyl-4- hydroxy-methylphenol also exhibits stronger activity than 2-tert-butyl-4- methoxyphenol. The methylene of 2,6-ditert-butyl-4-hydroxy-methylphenol can provide a hydrogen atom to active free radicals like a phenolic hydroxyl group does because it is greatly activated by both the aromatic ring and hydroxyl group. Five factors affect the antioxidant activities of the phenolic compounds: how stable the phenolic compound free radicals are after providing hydrogen atoms; how many hy drogen atoms each of the phenolic compounds can provide; how fast the phenolic compounds provide hydrogen atoms; how easily the phenolic compound free radicals can combine with more active free radicals, and whether or not a new antioxidant can form after the phenolic compound provides hydrogen atoms.La relación entre estructura y la actividad antioxidante de 21 compuestos fenólicos con impedimentos estéricos fue investigado mediante ensayos con Rancimat y DPPH·. El 3-terc-butil-5-metilbenceno-1,2-diol es el antioxidante más potente en los ensayos mediante Rancimat pero no mediante ensayos con DPPH·, porque sus dos grupos hidroxilo tienen una fuerte sinergia estérica. El 2,6-Di-terc-butil-4-hidroxi-metil-fenol mostró una actividad antioxidante tan fuerte como el 2,6-di-ter-butil-4-metoxifenol en ensayos con manteca de cerdo. El 2,6-di-terc-butil-4-hidroxi-metilfenol también mostró una actividad más fuerte que el 2-terc-butil-4-metoxifenol. El grupo metileno del 2,6-di-ter-butil-4-hidroxi

Effect of gamma irradiation on Burkholderia thailandensis (Burkholderia pseudomallei surrogate) survival under combinations of pH and NaCl

Energy Technology Data Exchange (ETDEWEB)

Yoon, Yohan; Kim, Jae-Hun; Byun, Myung-Woo [Team for Radiation Food Science and Biotechnology, Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeongeup, Jeollabuk 580-185 (Korea, Republic of); Choi, Kyoung-Hee [Department of Oral Microbiology, College of Dentistry, Wonkwang University, Iksan, Jeollabuk 570-749 (Korea, Republic of); Lee, Ju-Woon, E-mail: sjwlee@kaeri.re.k [Team for Radiation Food Science and Biotechnology, Advanced Radiation Technology Institute, Korea Atomic Energy Research Institute, Jeongeup, Jeollabuk 580-185 (Korea, Republic of)

2010-04-15

This study evaluated the effect of gamma irradiation on Burkholderia thailandensis (Burkholderia pseudomallei surrogate; potential bioterrorism agent) survival under different levels of NaCl and pH. B. thailandensis in Luria Bertani broth supplemented with NaCl (0-3%), and pH-adjusted to 4-7 was treated with gamma irradiation (0-0.5 kGy). Surviving cell counts of bacteria were then enumerated on tryptic soy agar. Data for the cell counts were also used to calculate D{sub 10} values (the dose required to reduce 1 log CFU/mL of B. thailandensis). Cell counts of B. thailandensis were decreased (P<0.05) as irradiation dose increased, and no differences (P>=0.05) in cell counts of the bacteria were observed among different levels of NaCl and pH. D{sub 10} values ranged from 0.04 to 0.07 kGy, regardless of NaCl and pH level. These results indicate that low doses of gamma irradiation should be a useful treatment in decreasing the potential bioterrorism bacteria, which may possibly infect humans through foods.

Relative transcription of Listeria monocytogenes virulence genes in liver pâtés with varying NaCl content

DEFF Research Database (Denmark)

Olesen, Inger; Thorsen, Line; Jespersen, Lene

2010-01-01

three liver pâtés with reduced NaCl content of which one also has been supplied with organic acids (Ca-acetate and Ca-lactate). The three strains (EGD-e: reference strain; O57: more NaCl sensitive; 6896: more NaCl tolerant) were selected out of twelve strains based on their growth in BHI broth adjusted......B for both O57 and 6896 were significantly higher when the strains were grown in BHI compared to the standard liver pâté. Reducing the NaCl content of the standard liver pâté did not change relative transcription levels of prfA, inlA, sigB or clpC (except for prfA in O57 and sigB in 6896). However......, the presence of Ca-acetate and Ca-lactate induced relative transcription of the stress response gene, clpC, for all three strains. This study demonstrates that relative microbial gene transcription can be measured in complex food matrices and points to the need for designing experimental set-ups in real food...

Effect of gamma irradiation on Burkholderia thailandensis ( Burkholderia pseudomallei surrogate) survival under combinations of pH and NaCl

Science.gov (United States)

Yoon, Yohan; Kim, Jae-Hun; Byun, Myung-Woo; Choi, Kyoung-Hee; Lee, Ju-Woon

2010-04-01

This study evaluated the effect of gamma irradiation on Burkholderia thailandensis ( Burkholderia pseudomallei surrogate; potential bioterrorism agent) survival under different levels of NaCl and pH. B. thailandensis in Luria Bertani broth supplemented with NaCl (0-3%), and pH-adjusted to 4-7 was treated with gamma irradiation (0-0.5 kGy). Surviving cell counts of bacteria were then enumerated on tryptic soy agar. Data for the cell counts were also used to calculate D10 values (the dose required to reduce 1 log CFU/mL of B. thailandensis). Cell counts of B. thailandensis were decreased ( P<0.05) as irradiation dose increased, and no differences ( P≥0.05) in cell counts of the bacteria were observed among different levels of NaCl and pH. D10 values ranged from 0.04 to 0.07 kGy, regardless of NaCl and pH level. These results indicate that low doses of gamma irradiation should be a useful treatment in decreasing the potential bioterrorism bacteria, which may possibly infect humans through foods.

Structure and Biosynthesis of Branched Wax Compounds on Wild Type and Wax Biosynthesis Mutants of Arabidopsis thaliana.

Science.gov (United States)

Busta, Lucas; Jetter, Reinhard

2017-06-01

The cuticle is a waxy composite that protects the aerial organs of land plans from non-stomatal water loss. The chemical make-up of the cuticular wax mixture plays a central role in defining the water barrier, but structure-function relationships have not been established so far, in part due to gaps in our understanding of wax structures and biosynthesis. While wax compounds with saturated, linear hydrocarbon tails have been investigated in detail, very little is known about compounds with modified aliphatic tails, which comprise substantial portions of some plant wax mixtures. This study aimed to investigate the structures, abundances and biosynthesis of branched compounds on the species for which wax biosynthesis is best understood: Arabidopsis thaliana. Microscale derivatization, mass spectral interpretation and organic synthesis identified homologous series of iso-alkanes and iso-alcohols on flowers and leaves, respectively. These comprised approximately 10-15% of wild type wax mixtures. The abundances of both branched wax constituents and accompanying unbranched compounds were reduced on the cer6, cer3 and cer1 mutants but not cer4, indicating that branched compounds are in part synthesized by the same machinery as unbranched compounds. In contrast, the abundances of unbranched, but not branched, wax constituents were reduced on the cer2 and cer26 mutants, suggesting that the pathways to both types of compounds deviate in later steps of chain elongation. Finally, the abundances of branched, but not unbranched, wax compounds were reduced on the cer16 mutant, and the (uncharacterized) CER16 protein may therefore be controlling the relative abundances of iso-alkanes and iso-alcohols on Arabidopsis surfaces. © The Author 2017. Published by Oxford University Press on behalf of Japanese Society of Plant Physiologists. All rights reserved. For permissions, please email: journals.permissions@oup.com.

Synthesis, structure and photochromic properties of a novel 1,6-hexanediamine trimolybdate supramolecular compound

International Nuclear Information System (INIS)

Sun Dehui; Zhang Hongjie; Zhang Jilin; Zheng Guoli; Yu Jiangbo; Gao Shuyan

2007-01-01

A novel supramolecular compound 1,6-hexanediamine trimolybdate ((C 6 H 18 N 2 )[Mo 3 O 10 ], denoted as HDAMo) has been synthesized by a hydrothermal method and its structure has been characterized by elemental analyses, Fourier transform infrared (FT-IR) spectra, single-crystal X-ray diffraction (XRD) technique. This single crystal compound consists of protonated 1,6-hexanediamine (HDA) cations and polyoxometalate [Mo 3 O 10 ] 2- anions. Its crystal structure belongs to monoclinic system (space group P2 1 /n) with a=7.7508(14), b=11.467(2), c=16.167(3) A, β=92.689(3) o , V=1435.3(5) A 3 , Z=4 and D calc =2.619 g cm -3 . The final statistics based on F 2 are GOF=0.980, R 1 =0.0261 and wR 2 =0.0506 for I>2σ(I). XRD analysis revealed that in the crystal structure of HDAMo, novel infinite [Mo 3 O 10 ] 2- chains parallel to a axis are made up of distorted MoO 6 octahedra connected by corners and edges. The protonated HDA cations occupy channels formed by [Mo 3 O 10 ] 2- chains and exhibit strong hydrogen bond interactions to terminal and bridging oxo groups of the chains. The [Mo 3 O 10 ] 2- chains linked through protonated HAD cations formed a one-dimensional network. The HDAMo compound shows novel photochromic properties, i.e., its color changes from white to reddish brown gradually under UV irradiation. XRD, FT-IR, ESR spectra and XPS are used to investigate the photochromic behavior of the compound. - Graphical abstract: Crystal structure of 1,6-hexanediamine trimolybdate (C 6 H 18 N 2 )[Mo 3 O 10 ] along c-axis. It consists of protonated 1,6-hexanediamine (HDA) and novel infinite chains [Mo 3 O 10 ] 2- . Infinite chains [Mo 3 O 10 ] 2- are made up of distorted MoO 6 octahedron connected by edges and corners and are linked through protonated HDA cations into a one-dimensional network. What is more, the compound displays photochromic properties and may be applied to the field of photosensitive materials

Efecto del NaCl en plántulas de curarí (Tabebuia serratifolia en condiciones de laboratorio

Directory of Open Access Journals (Sweden)

Maribel Ramírez

Full Text Available El objetivo de este trabajo fue evaluar el efecto del cloruro de sodio (NaCl durante la germinación y el desarrollo inicial de las plántulas de curarí (Tabebuia serratifolia, en condiciones de laboratorio. Las semillas se colocaron en cinco concentraciones de NaCl: 2, 4, 6, 8 y 10 dS m-1, y en agua destilada (testigo, con una conductividad eléctrica entre 0,02 y 0,04 dS m-1. Se empleó un diseño experimental completamente al azar, con cinco repeticiones, y se aplicó un análisis de varianza. Se determinó el porcentaje de germinación (PG y la tasa de germinación (TG; y se midió la longitud del tallo (LT, la longitud de la raíz (LR, el área cotiledonal (AC, la biomasa fresca (BF y la biomasa seca (BS. La concentración de NaCl mostró efectos significativos para las variables PG, TG, BS, LT, LR y AC. Se obtuvo un 79,6 % de germinación y una TG de 1,66 días, cuando las semillas se sometieron a 6 dS m-1 de NaCl. Las concentraciones de 8 y 10 dS m-1 disminuyeron significativamente el PG, la LT y el AC de las plántulas, y retardaron la TG. Se concluye que las plántulas de curarí mostraron tolerancia a la condición salina del NaCl hasta 6 dS m-1, por lo que esta especie se puede utilizar con fines agroforestales en los sistemas de producción agropecuaria, así como en la recuperación de áreas que presenten problemas moderados de salinidad.

Osmotic and ionic effects of NaCl and Na₂SO₄ salinity on Phragmites australis

DEFF Research Database (Denmark)

Pagter, Majken; Bragato, Claudia; Malagoli, Mario

2009-01-01

Osmotic and ion-specific effects of NaCl and Na2SO4 on Phragmites australis (Cav.) Trin ex. Steud. were investigated in a laboratory experiment by examining effects of iso-osmotic solutions of NaCl and Na2SO4 on growth, osmolality of cell sap, proline content, elemental composition and gas exchange....... Plants were supplied with a control standard nutrient solution (Ψ = -0.09 MPa) or solutions of NaCl or Na2SO4 at water potentials of -0.50, -1.09 or -1.74 MPa. Salt treatments increased root concentrations of Na and S or Cl, whereas P. australis had efficient mechanisms for exclusion of Na and S...... and partly Cl ions from the leaves. Incomplete exclusion of Cl from the leaves may affect aboveground biomass production, which was significantly more reduced by NaCl than Na2SO4. Stomatal conductance was negatively influenced by decreasing water potentials caused by NaCl or Na2SO4, implying that a non...

Radiation inactivation of angiotensin-converting enzyme in solutions. Communication 3. The effect of NaCl

International Nuclear Information System (INIS)

Orlova, M.A.; Kost, O.A.; Nikol'skaya, I.I.; Troshina, N.N.; Binevskij, P.V.

1999-01-01

The effect of 0-0.15 M NaCl on the dose response of angiotensin-converting enzyme is described. The data represented at three-dimensional surfaces demonstrate the existence of special areas where definite mechanisms of dose response are predominant. In acidic and alkaline media, the regions of high values of enzyme activation can be emphasized; moreover, the oscillations of enzyme activity can also be detected. At pH 7.5, when angiotensin-converting enzyme conformation is less rigid, activation peaks on the three-dimensional surface are less pronounced indicating the decreasing effect of NaCl on dose response at this pH value [ru

The scid mutation does not affect slowly repairing potentially lethal damage that is sensitive to 0.23 M NaCl

International Nuclear Information System (INIS)

Kimura, Hiroshi; Ikebuchi, Makoto; Fushiki, Masato; Komatsu, Kenshi.

1996-01-01

The repair of slowly repairing potentially lethal damage (PLD) in radiosensitive cells from the severe combined immunodeficient (scid) mouse was compared with that in Balb/c 3T3 cells with ''wild-type'' radiosensitivity and that in RD13B2 cells derived from scid cells whose sensitivity is normal because of the presence of fragments of human chromosome 8. Treatment with 0.23 M NaCl was used for fixation of slowly repairing PLD. The scid cells repaired PLD sensitive to 0.23 M NaCl to a great extent whin 3-4 h, similarly to Balb/c 3T3 and RD13B2 cells. This indicates that the scid mutation hardly affects the repair of PLD sensitive to 0.23 M NaCl. On the other hand, as reported previously, the rapidly repairing PLD that is sensitive to 0.5 M NaCl was repaired only slowly (3-4 h) in scid cells, in contrast to the rapid repair (within 1 h) seen with Balb/c 3T3 and RD13B2. This suggests that scid mutation is responsible for this repair at reduced rate. To confirm the independence of repair of 0.23 M NaCl-sensitive PLD from that of 0.5 M NaCl-sensitive PLD, both treatments with 0.23 M NaCl and 0.5 M NaCl were combined in each line. It is found that the repair of either PLD was not affected by the other treatment. The scid mutation impaired only the repair of 0.5 M NaCl-sensitive PLD. (author)

Heat capacity anomalies associated with structural transformations in. beta. -W and perovskite compounds

Energy Technology Data Exchange (ETDEWEB)

Viswanathan, R [Brookhaven National Lab., Upton, NY; Ho, J C

1977-01-01

The similarity of the heat capacity anomalies, often observed with structural transformations driven by soft phonons, in both ..beta..-W and perovskite compounds is discussed referring to our recent work on V/sub 3/Si and RbCaF/sub 3/.

Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions

Energy Technology Data Exchange (ETDEWEB)

Wang, Yimin, E-mail: yimin.wang@emory.edu; Bowman, Joel M., E-mail: jmbowma@emory.edu [Department of Chemistry, Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322 (United States); Kamarchik, Eugene, E-mail: eugene.kamarchik@gmail.com [Quantum Pomegranate, LLC, 2604 Kings Lake Court NE, Atlanta, Georgia 30345 (United States)

2016-03-21

We report full-dimensional, ab initio-based potentials and dipole moment surfaces for NaCl, NaF, Na{sup +}H{sub 2}O, F{sup −}H{sub 2}O, and Cl{sup −}H{sub 2}O. The NaCl and NaF potentials are diabatic ones that dissociate to ions. These are obtained using spline fits to CCSD(T)/aug-cc-pV5Z energies. In addition, non-linear least square fits using the Born-Mayer-Huggins potential are presented, providing accurate parameters based strictly on the current ab initio energies. The long-range behavior of the NaCl and NaF potentials is shown to go, as expected, accurately to the point-charge Coulomb interaction. The three ion-H{sub 2}O potentials are permutationally invariant fits to roughly 20 000 coupled cluster CCSD(T) energies (awCVTZ basis for Na{sup +} and aVTZ basis for Cl{sup −} and F{sup −}), over a large range of distances and H{sub 2}O intramolecular configurations. These potentials are switched accurately in the long range to the analytical ion-dipole interactions, to improve computational efficiency. Dipole moment surfaces are fits to MP2 data; for the ion-ion cases, these are well described in the intermediate- and long-range by the simple point-charge expression. The performance of these new fits is examined by direct comparison to additional ab initio energies and dipole moments along various cuts. Equilibrium structures, harmonic frequencies, and electronic dissociation energies are also reported and compared to direct ab initio results. These indicate the high fidelity of the new PESs.

The Effects of NaCl Concentration and Confining Pressure on Mechanical and Acoustic Behaviors of Brine-Saturated Sandstone

Directory of Open Access Journals (Sweden)

Yan-Hua Huang

2018-02-01

Full Text Available To better understand the mechanical behavior of rock with brine saturation, conventional triaxial experiments were carried out on sandstone for a range of confining pressures (0–60 MPa and NaCl concentrations (0–30%. As the confining pressure and NaCl concentration increased, the triaxial compressive strength, crack damage threshold, Young’s modulus, cohesion, and internal friction angle all increased. Real-time ultrasonic wave and acoustic emission (AE techniques were used to obtain the relationship between acoustic behavior and stress level during the whole triaxial compression process. During the whole deformation process, the evolution of P-wave velocity and accumulated AE count could be divided into four phases. The microstructural characteristics of brine-saturated sandstone, before and after loading, indicated that the strength enhancement mechanism may be attributed to an increase in inter-particle friction resulting from salt crystallisation around the points of contact. The angle of friction increased by more than 86% at maximum NaCl concentration compared to that for distilled water. The NaCl deposition in the pore space resulted in nonlinear strength increases for the brine-saturated sandstone specimens with increasing salinity. The present study is expected to improve the knowledge of the strength and failure mechanisms of sedimentary rock in deep saline aquifers.

Rhizospheric salt tolerant bacteria improving plant growth in single and mixed culture inoculations under NaCl stress (abstract)

International Nuclear Information System (INIS)

Afrasayab, S.; Hasnain, S.

2005-01-01

Salt tolerant bacterial strains isolated from rhizosphere of Mazus plant (inhabitant of salt range) were used singly (ST -1; ST -2; ST -3; ST -4) and in mixed combinations (ST -1,3,4; ST -2,3,4) to improve the growth to Tricticum aestivum in the pot experiments. Growth and yield of T. aestivum var. Inqlab-91 plants exposed to NaCl stress (0.75% NaCl) was markedly affected. Na/sup +//K/sup +/ ratios in shoots and roots were profoundly increased under NaCl stress. Bacterial inoculations improved plant growth under salt stress. Bacterial combinations ST - 1,3,4 and ST -2,3,4 were more effective in stimulating growth and showed prominent results as compared to their pure cultures. Mono and mixed bacterial inoculations improved yield parameters of wheat. ST -1,3,4 mixed culture inoculation maximally improved yield under salt stress. Generally bacterial inoculations resulted in increase in Na/sup +//K/sup +/ ratios in shoots and roots under salt free and salt stress conditions. Overall ST -1,3,4 mixed inoculation yielded promising results under NaCl stress, hence 168 rRNA gene sequence analysis of its pure cultures was obtained for their identification to genus level. (author)

Revealing New Structural Insights from Surfactant Micelles through DLS, Microrheology and Raman Spectroscopy

Directory of Open Access Journals (Sweden)

Samiul Amin

2015-06-01

Full Text Available The correlation between molecular changes and microstructural evolution of rheological properties has been demonstrated for the first time in a mixed anionic/zwitterionic surfactant-based wormlike micellar system. Utilizing a novel combination of DLS-microrheology and Raman Spectroscopy, the effect of electrostatic screening on these properties of anionic (SLES and zwitterionic (CapB surfactant mixtures was studied by modulating the NaCl concentration. As Raman Spectroscopy delivers information about the molecular structure and DLS-microrheology characterizes viscoelastic properties, the combination of data delivered allows for a deeper understanding of the molecular changes underlying the viscoelastic ones. The high frequency viscoelastic response obtained through DLS-microrheology has shown the persistence of the Maxwell fluid response for low viscosity solutions at high NaCl concentrations. The intensity of the Raman band at 170 cm−1 exhibits very strong correlation with the viscosity variation. As this Raman band is assigned to hydrogen bonding, its variation with NaCl concentration additionally indicates differences in water structuring due to potential microstructural differences at low and high NaCl concentrations. The microstructural differences at low and high NaCl concentrations are further corroborated by persistence of a slow mode at the higher NaCl concentrations as seen through DLS measurements. The study illustrates the utility of the combined DLS, DLS-optical microrheology and Raman Spectroscopy in providing new molecular structural insights into the self-assembly process in complex fluids.

The cytotoxicity of organobismuth compounds with certain molecular structures can be diminished by replacing the bismuth atom with an antimony atom in the molecules.

Science.gov (United States)

Kohri, Kumiko; Yoshida, Eiko; Yasuike, Shuji; Fujie, Tomoya; Yamamoto, Chika; Kaji, Toshiyuki

2015-06-01

Organic-inorganic hybrid molecules, which are composed of an organic structure and metal(s), are indispensable for synthetic chemical reactions; however, their toxicity has been incompletely understood. In the present study, we discovered two cytotoxic organobismuth compounds whose cytotoxicity diminished upon replacement of the intramolecular bismuth atom with an antimony atom. The intracellular accumulation of the organobismuth compounds was much higher than that of the organoantimony compounds with the corresponding organic structures. We also showed that both the organic structure and bismuth atom are required for certain organobismuth compounds to exert their cytotoxic effect, suggesting that the cytotoxicity of such a compound is a result of an interaction between the organic structure and the bismuth atom. The present data suggest that organobismuth compounds with certain molecular structures exhibit cytotoxicity via an interaction between the molecular structure and the bismuth atom, and this cytotoxicity can be diminished by replacing the bismuth atom with an antimony atom, resulting in lower intracellular accumulation.

First-Principles Study of the Li-Mg-N-H System: Compound Structures and Hydrogen Storage Properties

Science.gov (United States)

Michel, Kyle; Ozolins, Vidvuds

2009-03-01

The Li-Mg-N-H system is studied with the addition of the Li4Mg(NH)3, MgNH, and Li4NH compounds using first-principles density-functional theory (DFT) calculations. A structure for the mixed imide Li4Mg(NH)3 is proposed, belonging to the Imm2 space group. A new structure for Li2Mg(NH)2 is given that has Pca21 symmetry; this compound has been previously reported as having Iba2 symmetry. The stability of the Li4Mg-imide is studied with respect to its decomposition reactions. The static, zero-point (ZPE), and vibrational energies of all relevant compounds belonging to this system are reported along with their predicted lowest-energy structures. Dehydrogenation reactions are presented that involve these phases and which are found to be spontaneously occurring within 400 K of room temperature. It is predicted that mixing LiH, LiNH2, and Li2Mg(NH)2 at 505 K will form Li4Mg(NH)3 with the release of 2.04 wt. % H2.

Synthesis, characterization and crystal structures of new organic compounds containing cyanoacrylic acid

Czech Academy of Sciences Publication Activity Database

Khalaji, A.D.; Mogheiseh, M.; Eigner, Václav; Dušek, Michal; Chow, T.J.; Maddahi, E.

2015-01-01

Roč. 1098, Oct (2015), s. 318-323 ISSN 0022-2860 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : organic compounds * cyanoacrylic acid * single-crystal structure analysis * dye-sensitized solar cells * density functional theory Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.780, year: 2015

Structural studies of naturally occurring toxicogenic compounds

Energy Technology Data Exchange (ETDEWEB)

Springer, J. P.

1977-10-01

The paralytic shellfish poison (PSP), saxitoxin, is a neurotoxin isolated from Alaska butter clams (Saxidomus giganteus), mussels (Mytilus californianus) and axenic cultures of the dinoflagellate Gonyaulax catenella. The structure of saxitoxin has been determined through the use of single crystal X-ray diffraction. It possesses a unique tricyclic arrangement of atoms containing two guanidinium moieties and also a hydrated ketone. The relative stereochemistry is presented as well as the absolute configuration. The chemical constitution of a tremorgenic metabolite, paxilline, isolated from extracts of the fungus Penicillium paxilli Bainier has been determined. Paxilline represents a previously unreported class of natural compounds formed by the combination of tryptophan and mevalonate subunits. The complete stereostructure of two other fungal metabolites, paspaline and paspalicine, closely related to paxilline but isolated from Claviceps paspali Stammes have also been determined and are presented. The stereochemistries of paxilline, paspaline and paspalicine are identical at corresponding chiral centers.

X-ray photoelectron spectra structure of actinide compounds stipulated by electrons of the inner valence molecular orbitals (IVMO)

International Nuclear Information System (INIS)

Teterin, Yu. A.; Ivanov, K. E.

1997-01-01

Development of precise X-ray photoelectron spectroscopy using X-ray radiation hν< 1.5 KeV allowed to carry out immediate investigations of fine spectra structure of both weakly bond and deep electrons. Based on the experiments and the obtained results it may be concluded: 1. Under favourable conditions the inner valence molecular orbitals (IVMO) may form in all actinide compounds. 2. The XPS spectra fine structure stipulated by IVMO electrons allows to judge upon the degree of participation of the filled AO electrons in the chemical bond, on the structure o considered atom close environment and the bond lengths in compounds. For amorphous compounds the obtaining of such data based on X-ray structure analysis is restricted. 3. The summary contribution of IVMO electrons to the absolute value of the chemical bonding is comparable with the corresponding value of OMO electrons contribution to the atomic bonding. This fact is very important and new in chemistry. (author)

Boiling points of halogenated aliphatic compounds: a quantitative structure-property relationship for prediction and validation.

Science.gov (United States)

Oberg, Tomas

2004-01-01

Halogenated aliphatic compounds have many technical uses, but substances within this group are also ubiquitous environmental pollutants that can affect the ozone layer and contribute to global warming. The establishment of quantitative structure-property relationships is of interest not only to fill in gaps in the available database but also to validate experimental data already acquired. The three-dimensional structures of 240 compounds were modeled with molecular mechanics prior to the generation of empirical descriptors. Two bilinear projection methods, principal component analysis (PCA) and partial-least-squares regression (PLSR), were used to identify outliers. PLSR was subsequently used to build a multivariate calibration model by extracting the latent variables that describe most of the covariation between the molecular structure and the boiling point. Boiling points were also estimated with an extension of the group contribution method of Stein and Brown.

Theoretical Studies of the Electronic Structure of the Compounds of the Actinide Elements

International Nuclear Information System (INIS)

Kaltsoyannis, Nikolas; Hay, P.J.; Li, Jun; Blaudeau, Jean-Philippe; Bursten, Bruce E.

2006-01-01

In this chapter, we will present an overview of the theoretical and computational developments that have increased our understanding of the electronic structure of actinide-containing molecules and ions. The application of modern electronic structure methodologies to actinide systems remains one of the great challenges in quantum chemistry; indeed, as will be discussed below, there is no other portion of the periodic table that leads to the confluence of complexity with respect to the calculation of ground- and excited-state energies, bonding descriptions, and molecular properties. But there is also no place in the periodic table in which effective computational modeling of electronic structure can be more useful. The difficulties in creating, isolating, and handling many of the actinide elements provide an opportunity for computational chemistry to be an unusually important partner in developing the chemistry of these elements. The importance of actinide electronic structure begins with the earliest studies of uranium chemistry and predates the discovery of quantum mechanics. The fluorescence of uranyl compounds was observed as early as 1833, a presage of the development of actinometry as a tool for measuring photochemical quantum yields. Interest in nuclear fuels has stimulated tremendous interest in understanding the properties, including electronic properties, of small actinide-containing molecules and ions, especially the oxides and halides of uranium and plutonium. The synthesis of uranocene in 1968 led to the flurry of activity in the organometallic chemistry of the actinides that continues today. Actinide organometallics (or organoactinides) are nearly always molecular systems and are often volatile, which makes them amenable to an arsenal of experimental probes of molecular and electronic structure (Marks and Fischer, 1979). Theoretical and computational studies of the electronic structure of actinide systems have developed in concert with the experimental

Organotin compounds cause structure-dependent induction of progesterone in human choriocarcinoma Jar cells.

Science.gov (United States)

Hiromori, Youhei; Yui, Hiroki; Nishikawa, Jun-ichi; Nagase, Hisamitsu; Nakanishi, Tsuyoshi

2016-01-01

Organotin compounds, such as tributyltin (TBT) and triphenyltin (TPT), are typical environmental contaminants and suspected endocrine-disrupting chemicals because they cause masculinization in female mollusks. In addition, previous studies have suggested that the endocrine disruption by organotin compounds leads to activation of peroxisome proliferator-activated receptor (PPAR)γ and retinoid X receptor (RXR). However, whether organotin compounds cause crucial toxicities in human development and reproduction is unclear. We here investigated the structure-dependent effect of 12 tin compounds on mRNA transcription of 3β-hydroxysteroid dehydrogenase type I (3β-HSD I) and progesterone production in human choriocarcinoma Jar cells. TBT, TPT, dibutyltin, monophenyltin, tripropyltin, and tricyclohexyltin enhanced progesterone production in a dose-dependent fashion. Although tetraalkyltin compounds such as tetrabutyltin increased progesterone production, the concentrations necessary for activation were 30-100 times greater than those for trialkyltins. All tested active organotins increased 3β-HSD I mRNA transcription. We further investigated the correlation between the agonistic activity of organotin compounds on PPARγ and their ability to promote progesterone production. Except for DBTCl2, the active organotins significantly induced the transactivation function of PPARγ. In addition, PPARγ knockdown significantly suppressed the induction of mRNA transcription of 3β-HSD I by all active organotins except DBTCl2. These results suggest that some organotin compounds promote progesterone biosynthesis in vitro by inducing 3β-HSD I mRNA transcription via the PPARγ signaling pathway. The placenta represents a potential target organ for these compounds, whose endocrine-disrupting effects might cause local changes in progesterone concentration in pregnant women. Copyright © 2014 Elsevier Ltd. All rights reserved.

Lead orthovanadate and some vanadium-lead compounds with the apatite structure

Energy Technology Data Exchange (ETDEWEB)

Baran, E J; Botto, I L; Aymonino, P J [La Plata Univ. Nacional (Argentina). Facultad de Ciencias Exactas

1976-06-01

The infrared and Raman spectra of Pb/sub 3/(VO/sub 4/)/sub 2/ are recorded and discussed with the aid of the 'site symmetry' rules. The i.r. spectra of the compounds Pb/sub 5/(VO/sub 4/)/sub 3/X (X=F, Cl, Br), Pb/sub 5/(VO/sub 4/)/sub 2/GeO/sub 4/, Pb/sub 5/(VO/sub 4/)/sub 2/SiO/sub 4/ (all with apatite structure) are also measured and briefly discussed. The X-ray, spectroscopic and analytical investigation of the lead vanadates precipitated from solutions, shows that in this cases mixed crystals of complicated nature, with the apatite structure, are obtained.

Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study

Energy Technology Data Exchange (ETDEWEB)

Ritter, C [Institut Lauer-Langevin, Grenoble (France); Dhar, S K [TIFR, Mumbai (India); Kulkarni, R [TIFR, Mumbai (India); Provino, A [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Paudyal, Durga [Ames Lab., Ames, IA (United States); Manfrinetti, Pietro [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Gschneidner, Karl A [Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

2014-08-14

The synthesis of the new equiatomic RScSb ( R = La-Nd, Sm, Gd-Tm, Lu, Y) compounds has been recently reported. These rare earth compounds crystallize in two different crystal structures, adopting the CeScSi-type ( I 4/ mmm) for the lighter R (La-Nd, Sm) and the CeFeSi-type (P4 /nmm) structure for the heavier R ( R = Gd-Tm, Lu, Y). Here we report the results of neutron diffraction, magnetization and heat capacity measurements on some of these compounds ( R = Ce, Pr, Nd, Gd and Tb). Band structure calculations have also been performed on CeScSb and GdScGe (CeScSi-type), and on GdScSb and TbScSb (CeFeSi-type) to compare and understand the exchange interactions in CeScSi and CeFeSi structure types. The neutron diffraction investigation shows that all five compounds order magnetically, with the highest transition temperature of 66 K in TbScSb and the lowest of about 9 K in CeScSb. The magnetic ground state is simple ferromagnetic (τ = [0 0 0]) in CeScSb, as well in NdScSb for 32 >T > 22 K. Below 22 K a second magnetic transition, with propagation vector τ = [¼ ¼ 0], appears in NdScSb. PrScSb has a magnetic structure within, determined by mostly ferromagnetic interactions and antiferromagnetic alignment of the Pr-sites connected through the I-centering ( τ = [1 0 0]). A cycloidal spiral structure with a temperature dependent propagation vector τ = [δ δ ½] is found in TbScSb. The results of magnetization and heat capacity lend support to the main conclusions derived from neutron diffraction. As inferred from a sharp peak in magnetization, GdScSb orders antiferromagnetically at 56 K. First principles calculations show lateral shift of spin split bands towards lower energy from the Fermi level as the CeScSi-type structure changes to the CeFeSi-type structure. This rigid shift may force the system to transform from exchange split ferromagnetic state to the antiferromagnetic state in RScSb compounds (as seen for example in GdScSb and TbScSb) and is proposed to

Development and validation of method for heterocyclic compounds in wine: optimization of HS-SPME conditions applying a response surface methodology.

Science.gov (United States)

Burin, Vívian Maria; Marchand, Stéphanie; de Revel, Gilles; Bordignon-Luiz, Marilde T

2013-12-15

Considering the importance of the heterocyclic compounds in terms of wine flavor, this study aims to propose a new rapid and solvent free method to quantify different classes of heterocyclic compounds, such as furans, thiophenes, thiazols and pyrazines, which are products of the Maillard reaction, in wines. The use of a central composite design and the response surface methodology to determine the best conditions allows the optimum combination of analytical variables (pH, NaCl and extraction time) to be identified. The validation was carried out using several types of wine as matrices. The method shows satisfactory repeatability (2.7%heterocyclic compounds were determined, mainly for red wines. © 2013 Elsevier B.V. All rights reserved.

Effects of NaCl treatment on the antioxidant enzymes of oilseed rape ...

African Journals Online (AJOL)

The effects of NaCl treatment on the activity of antioxidant enzymes in leaves of oilseed rape seedlings (Brassica napus L.) were studied. The results showed that the relative water content from leaves of oilseed rape seedlings was gradually decreased and the electronic conductivity was increased during 0 - 24 h under 200 ...

Effect of NaCl salinity on nitrate uptake in Plantago maritima L.

NARCIS (Netherlands)

Rubinigg, Michael; Posthumus, F.S; Elzenga, J.T.M.; Stulen, I.

2005-01-01

Exposure of plants to NaCl salinity reduces the rate of nitrate net uptake by the roots. Previous studies showed that this effect was due to a reduced nitrate influx, which could only partially be explained by a lower demand of nitrate for growth. In the present work we tested the hypothesis that

Inhibition of nitrate reduction by NaCl adsorption on a nano-zero-valent iron surface during a concentrate treatment for water reuse.

Science.gov (United States)

Hwang, Yuhoon; Kim, Dogun; Shin, Hang-Sik

2015-01-01

Nanoscale zero-valent iron (NZVI) has been considered as a possible material to treat water and wastewater. However, it is necessary to verify the effect of the matrix components in different types of target water. In this study, different effects depending on the sodium chloride (NaCl) concentration on reductions of nitrates and on the characteristics of NZVI were investigated. Although NaCl is known as a promoter of iron corrosion, a high concentration of NaCl (>3 g/L) has a significant inhibition effect on the degree of NZVI reactivity towards nitrate. The experimental results were interpreted by a Langmuir-Hinshelwood-Hougen-Watson reaction in terms of inhibition, and the decreased NZVI reactivity could be explained by the increase in the inhibition constant. As a result of a chloride concentration analysis, it was verified that 7.7-26.5% of chloride was adsorbed onto the surface of NZVI. Moreover, the change of the iron corrosion product under different NaCl concentrations was investigated by a surface analysis of spent NZVI. Magnetite was the main product, with a low NaCl concentration (0.5 g/L), whereas amorphous iron hydroxide was observed at a high concentration (12 g/L). Though the surface was changed to permeable iron hydroxide, the Fe(0) in the core was not completely oxidized. Therefore, the inhibition effect of NaCl could be explained as the competitive adsorption of chloride and nitrate.

Structural basis for PPARγ transactivation by endocrine-disrupting organotin compounds

Science.gov (United States)

Harada, Shusaku; Hiromori, Youhei; Nakamura, Shota; Kawahara, Kazuki; Fukakusa, Shunsuke; Maruno, Takahiro; Noda, Masanori; Uchiyama, Susumu; Fukui, Kiichi; Nishikawa, Jun-Ichi; Nagase, Hisamitsu; Kobayashi, Yuji; Yoshida, Takuya; Ohkubo, Tadayasu; Nakanishi, Tsuyoshi

2015-02-01

Organotin compounds such as triphenyltin (TPT) and tributyltin (TBT) act as endocrine disruptors through the peroxisome proliferator-activated receptor γ (PPARγ) signaling pathway. We recently found that TPT is a particularly strong agonist of PPARγ. To elucidate the mechanism underlying organotin-dependent PPARγ activation, we here analyzed the interactions of PPARγ ligand-binding domain (LBD) with TPT and TBT by using X-ray crystallography and mass spectroscopy in conjunction with cell-based activity assays. Crystal structures of PPARγ-LBD/TBT and PPARγ-LBD/TPT complexes were determined at 1.95 Å and 1.89 Å, respectively. Specific binding of organotins is achieved through non-covalent ionic interactions between the sulfur atom of Cys285 and the tin atom. Comparisons of the determined structures suggest that the strong activity of TPT arises through interactions with helix 12 of LBD primarily via π-π interactions. Our findings elucidate the structural basis of PPARγ activation by TPT.

Syntheses, structural variants and characterization of AInM′S4 (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange reactions of layered NaInSnS4 and KInSnS4 compounds

International Nuclear Information System (INIS)

Yohannan, Jinu P.; Vidyasagar, Kanamaluru

2016-01-01

Ten AInM′S 4 (A=alkali metals, Tl; M′= Ge, Sn) compounds with diverse structure types have been synthesized and characterized by single crystal and powder X-ray diffraction and a variety of spectroscopic methods. They are wide band gap semiconductors. KInGeS 4 (1-β), RbInGeS 4 (2), CsInGeS 4 (3-β), TlInGeS 4 (4-β), RbInSnS 4 (8-β) and CsInSnS 4 (9) compounds with three-dimensional BaGa 2 S 4 structure and CsInGeS 4 (3-α) and TlInGeS 4 (4-α) compounds with a layered TlInSiS 4 structure have tetrahedral [InM′S 4 ] − frameworks. On the other hand, LiInSnS 4 (5) with spinel structure and NaInSnS 4 (6), KInSnS 4 (7), RbInSnS 4 (8-α) and TlInSnS 4 (10) compounds with layered structure have octahedral [InM′S 4 ] − frameworks. NaInSnS 4 (6) and KInSnS 4 (7) compounds undergo facile topotactic ion-exchange, at room temperature, with various mono-, di- and tri-valent cations in aqueous medium to give rise to metastable layered phases. - Graphical abstract: NaInSnS 4 and KInSnS 4 compounds undergo, in aqueous medium at room temperature, facile topotactic ion-exchange with mono, di and trivalent cations. Display Omitted - Highlights: • Ten AInM′S 4 compounds with diverse structure types were synthesized. • They are wide band gap semiconductors. • NaInSnS 4 and KInSnS 4 compounds undergo facile topotactic ion-exchange at room temperature.

Investigation of some green compounds as corrosion and scale inhibitors for cooling systems

Energy Technology Data Exchange (ETDEWEB)

Quraishi, M.A.; Farooqi, I.H.; Saini, P.A. (Aligarh Muslim Univ. (India))

1999-05-01

The performance of an open-recirculating cooling system, an important component in most industries, is affected by corrosion and scale formation. Numerous additives have been used in the past for the control of corrosion and scale formation. Effects of the naturally occurring compounds azadirachta indica (leaves), punica granatum (shell), and momordica charantia (fruits), on corrosion of mild steel in 3% sodium chloride (NaCl) were assessed using weight loss, electrochemical polarization, and impedance techniques. Extracts of the compounds exhibited excellent inhibition efficiencies comparable to that of hydroxyethylidine diphosphonic acid (HEDP), the most preferred cooling water inhibitor. The compounds were found effective under static and flowing conditions. Extracts were quite effective in retarding formation of scales, and the maximum antiscaling efficiency was exhibited by the extract of azadirachta indica (98%). The blowdown of the cooling system possessed color and chemical oxygen demand (COD). Concentrations of these parameters were reduced by an adsorption process using activated carbon as an adsorbent.

Thermoluminescence and recovery processes in pure and doped NaCl after 20 K irradiation

International Nuclear Information System (INIS)

Lopez, F.J.; Aguilar, M.; Jaque, F.; Agullo-Lopez, F.

1980-01-01

The thermoluminescence (TL) spectra after X-ray irradiation at 20 K have been investigated for pure as well as divalent cation doped NaCl. The F-centre decay has also been determined in pure and Ca and Mg doped NaCl for comparison purposes. A clear decrease in F-centre concentration appears to correlate with glow peaks at 44 and 50 K for pure and Ca-doped samples. Main glow peak appearing at 69 K is not associated to any appreciable F-centre decay step. Below liquid nitrogen temperature (LNT) all peaks show both σ and π exciton emission bands. Above LNT, the glow peaks for doped samples show the σ emission together with another band at 410 nm, whereas pure samples still present the intrinsic emission bands. (author)

Analysis of Riboflavin Compounds in the Rabbit Cornea In Vivo.

Science.gov (United States)

Hammer, Arthur; Rudaz, Serge; Guinchard, Sylvie; Kling, Sabine; Richoz, Olivier; Hafezi, Farhad

2016-09-01

To investigate the composition and concentration of individual riboflavin compounds in the corneal stroma in vivo after soaking with various commercially available riboflavin formulations. Experiments were performed in 26 rabbit corneas in vivo: 24 corneas were soaked with riboflavin formulations for 30 minutes or with 0.9% NaCl for control (n = 2). After treatment, corneas were excised and prepared for ultra-high-pressure liquid chromatography (UHPLC) analysis. Additionally, computational chemical analysis of riboflavin compounds and keratan sulfate were performed. The amount of riboflavin and riboflavin phosphate isomers in cornea decreased by a factor of 10 to 100, when compared to the amount in riboflavin formulations. In particular, we found an inverse relationship in the ratio of riboflavin to riboflavin phosphate isomer concentration between formulations and cornea. The electronegativity and ionization potential of riboflavin and phosphate isomers are different. The inverse relationship observed might be explained by a stronger electronegativity of the phosphate isomers, leading to a stronger repulsion by corneal proteoglycans. Indicating the individual concentration of riboflavin compounds in formulations is more representative than the total riboflavin concentration. Riboflavin formulations and CXL protocols might be improved considering the differences in diffusion and ionization potentials of the different riboflavin compounds.

Clostridium tyrobutyricum strains show wide variation in growth at different NaCl, pH, and temperature conditions.

Science.gov (United States)

Ruusunen, Marjo; Surakka, Anu; Korkeala, Hannu; Lindström, Miia

2012-10-01

Outgrowth from Clostridium tyrobutyricum spores in milk can lead to butyric acid fermentation in cheeses, causing spoilage and economical loss to the dairy industry. The aim of this study was to investigate the growth of 10 C. tyrobutyricum strains at different NaCl, pH, and temperature conditions. Up to 7.5-fold differences among the maximum growth rates of different strains in the presence of 2.0% NaCl were observed. Five of 10 strains were able to grow in the presence of 3.0% NaCl, while a NaCl concentration of 3.5% was completely inhibitory to all strains. Seven of 10 strains were able to grow at pH 5.0, and up to 4- and 12.5-fold differences were observed among the maximum growth rates of different strains at pH 5.5 and 7.5, respectively. The maximum growth temperatures varied from 40.2 to 43.3°C. The temperature of 10°C inhibited the growth of all strains, while 8 of 10 strains grew at 12 and 15°C. Despite showing no growth, all strains were able to survive at 10°C. In conclusion, wide variation was observed among different C. tyrobutyricum strains in their ability to grow at different stressful conditions. Understanding the physiological diversity among the strains is important when designing food control measures and predictive models for the growth of spoilage organisms in cheese.

Electric field gradient and electronic structure of linear-bonded halide compounds

International Nuclear Information System (INIS)

Ellis, D.E.; Guenzburger, D.J.R.; Jansen, H.B.

1983-01-01

The importance of covalent metal-ligand interactions in determining hyperfine fields and energy-level structure of MX 2 linear-bonded halide compounds has been studied, using the self-consistent local density molecular orbital approach. Results for FeCl 2 , FeBr 2 and EuCl 2 obtained using the Discrete Variational Method with numerical basis sets are presented. The high spin configuration for the iron compounds, first predicted by Berkowitz, et al., is verified; a successful comparison with gas phase photoelectron spectra is made. Variation of the predicted electric field gradient with bond length R is found to be rapid; the need for an EXAFS measurement of R for the matrix isolated species and experimental determination of the spin of the EFG is seen to be crucial for more accurate determinations of the sub(57) Fe quadrupole moment. (Author) [pt

Structural elucidation and molecular docking of a novel antibiotic compound from cyanobacterium Nostoc sp. MGL001

Directory of Open Access Journals (Sweden)

Niveshika No Name

2016-11-01

Full Text Available Cyanobacteria are rich source of array of bioactive compounds. The present study reports a novel antibacterial bioactive compound purified from cyanobacterium Nostoc sp. MGL001 using various chromatographic techniques viz. thin layer chromatography (TLC and high performance liquid chromatography (HPLC. Further characterization was done using electrospray ionisation mass spectroscopy (ESIMS and nuclear magnetic resonance (NMR and predicted structure of bioactive compound was 9-Ethyliminomethyl-12-(morpholin - 4 - ylmethoxy -5, 8, 13, 16 – tetraaza – hexacene - 2, 3 dicarboxylic acid (EMTAHDCA. Structure of EMTAHDCA clearly indicated that it is a novel compound that was not reported in literature or natural product database. The compound exhibited growth inhibiting effects mainly against the gram negative bacterial strains and produced maximum zone of inhibition at 150 μg/mL concentration. The compound was evaluated through in silico studies for its ability to bind 30S ribosomal fragment (PDB ID: 1YRJ, 1MWL, 1J7T and 1LC4 and OmpF porin protein (4GCP, 4GCQ and 4GCS which are the common targets of various antibiotic drugs. Comparative molecular docking study revealed that EMTAHDCA has strong binding affinity for these selected targets in comparison to a number of most commonly used antibiotics. The ability of EMTAHDCA to bind the active sites on the proteins and 30S ribosomal fragments where the antibiotic drugs generally bind indicated that it is functionally similar to the commercially available drugs.

Synthesis, crystal structure, and photoluminescence of a lithium isothiocyanate compound with 18-crown-6

Energy Technology Data Exchange (ETDEWEB)

Fu, Shan; Fu, Bo; Zhao, Zhen; Liu, Xi [Chongqing Normal Univ. (China). Chongqing Key Lab. of Inorganic Functional Materials

2018-04-01

The investigation of the supramolecular interactions between the lithium isothiocyanate salt and 18-crown-6 (18C-6) in commercial tetrahydrofuran leads to the formation of a lithium compound, LiNCS(H{sub 2}O)(18C-6) (1). In the crystal structure the asymmetric unit contains two similar LiNCS(H{sub 2}O)(18C-6) molecules. Solid-state photoluminescence experiments have shown that compound 1 emits violet luminescence, and its possible emission mechanism was investigated in detail based on theoretical calculations.

Structure-activity relationship of 9-methylstreptimidone, a compound that induces apoptosis selectively in adult T-cell leukemia cells.

Science.gov (United States)

Takeiri, Masatoshi; Ota, Eisuke; Nishiyama, Shigeru; Kiyota, Hiromasa; Umezawa, Kazuo

2012-01-01

We previously reported that 9-methylstreptimidone, a piperidine compound isolated from a culture filtrate of Streptomyces, induces apoptosis selectively in adult T-cell leukemia cells. It was screened for a compound that inhibits LPS-induced NF-kappaB and NO production in mouse macrophages. However, 9-methystreptimidone is poorly obtained from the producing microorganism and difficult to synthesize. Therefore, in the present research, we studied the structure-activity relationship to look for new selective inhibitors. We found that the structure of the unsaturated hydrophobic portion of 9-methylstreptimidone was essential for the inhibition of LPS-induced NO production. Among the 9-methylstreptimidone-related compounds tested, (+/-)-4,alpha-diepi-streptovitacin A inhibited NO production in macrophage-like cells as potently as 9-methylstreptimidone and without cellular toxicity. Moreover, this compound selectively induced apoptosis in adult T-cell leukemia MT-1 cells.

On the structure and normal modes of hydrogenated Ti-fullerene compounds

Energy Technology Data Exchange (ETDEWEB)

Tlahuice-Flores, Alfredo, E-mail: tlahuicef@yahoo.com [Universidad Nacional Autonoma de Mexico, Instituto de Fisica (Mexico); Mejia-Rosales, Sergio, E-mail: sergio.mejiars@uanl.edu.mx [Universidad Autonoma de Nuevo Leon, CICFIM-Facultad de Ciencias Fisico Matematicas, and Centro de Innovacion, Investigacion y Desarrollo en Ingenieria y Tecnologia (Mexico); Galvan, Donald H., E-mail: donald@cnyn.unam.mx [Centro de Nanociencias y Nanotecnologia-Universidad Nacional Autonoma de Mexico (Mexico)

2012-08-15

When titanium covers a C{sub 60} core, the metal atoms may suppress the fullerene's capacity of storing hydrogen, depending on the number of Ti atoms covering the C{sub 60} framework, the Ti-C binding energy, and diffusion barriers. In this article, we study the structural and vibrational properties of the C{sub 60}TiH{sub n} (n = 2, 4, 6, and 8) and C{sub 60}Ti{sub 6}H{sub 48} compounds. The IR spectra of C{sub 60}TiH{sub n} compounds have a maximum attributable to the Ti-H stretching mode, which shifts to lower values in the structures with n = 4, 8, while their Raman spectra show two peaks corresponding to the stretching modes of H{sub 2} molecules at apical and azimuthal positions. On the other hand, the IR spectrum of C{sub 60}Ti{sub 6}H{sub 48} shows an intense peak due to the Ti-H in-phase stretching mode, while its Raman spectrum has a maximum attributed to the pentagonal pinch of the C{sub 60} core. Finally, we have found that the presence of one apical H{sub 2} molecule enhances the pentagonal pinch mode, becoming the maximum in the Raman spectrum.Graphical Abstract.

Current data regarding the structure-toxicity relationship of boron-containing compounds.

Science.gov (United States)

Farfán-García, E D; Castillo-Mendieta, N T; Ciprés-Flores, F J; Padilla-Martínez, I I; Trujillo-Ferrara, J G; Soriano-Ursúa, M A

2016-09-06

Boron is ubiquitous in nature, being an essential element of diverse cells. As a result, humans have had contact with boron containing compounds (BCCs) for a long time. During the 20th century, BCCs were developed as antiseptics, antibiotics, cosmetics and insecticides. Boric acid was freely used in the nosocomial environment as an antiseptic and sedative salt, leading to the death of patients and an important discovery about its critical toxicology for humans. Since then the many toxicological studies done in relation to BCCs have helped to establish the proper limits of their use. During the last 15 years, there has been a boom of research on the design and use of new, potent and efficient boron containing drugs, finding that the addition of boron to some known drugs increases their affinity and selectivity. This mini-review summarizes two aspects of BCCs: toxicological data found with experimental models, and the scarce but increasing data about the structure-activity relationship for toxicity and therapeutic use. As is the case with boron-free compounds, the biological activity of BCCs is related to their chemical structure. We discuss the use of new technology to discover potent and efficient BCCs for medicinal therapy by avoiding toxic effects. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

Evaluation of extracts of Moringa oleifera Lam seeds obtained with NaCl and their effects on water treatment - doi: 10.4025/actascitechnol.v34i3.9605

Directory of Open Access Journals (Sweden)

Vanessa Jurca Seolin

2012-05-01

Full Text Available Several natural coagulants have been studied for use in water treatment. The seed of Moringa oleifera Lam, for example, is a natural coagulant whose extract has been mentioned as effective not only for removing color, turbidity, and compounds with absorption at UV-254 nm, but also for significantly reducing the amount of sludge and bacteria in wastewaters. Therefore, the present study (1 evaluated the molecular weight of the extract of Moringa oleifera seed utilizing electrophoresis, and (2 compared the efficiency of different extracts obtained, using solutions of NaCl (0.01 M, 0.1 M and 1 M, distilled water, and Moringa oleifera Lam seed, acting as a natural coagulant in order to obtain drinking water. The tests were performed in Jar Test, and the effectiveness of the process was assessed regarding the removal of color, turbidity and UV-254 nm. It was observed that the molecular weight found in this study is consistent with literature data. Moreover, the highest removal efficiency of color, turbidity, and UV-254 nm occurred with 1M NaCl solution, with coagulant concentration between 100 and 300 mg L-1. The results obtained evidenced that the seed of Moringa oleifera Lam is a great alternative for use as a coagulant in drinking water treatment systems. 

Surface induces different crystal structures in a room temperature switchable spin crossover compound.

Science.gov (United States)

Gentili, Denis; Liscio, Fabiola; Demitri, Nicola; Schäfer, Bernhard; Borgatti, Francesco; Torelli, Piero; Gobaut, Benoit; Panaccione, Giancarlo; Rossi, Giorgio; Degli Esposti, Alessandra; Gazzano, Massimo; Milita, Silvia; Bergenti, Ilaria; Ruani, Giampiero; Šalitroš, Ivan; Ruben, Mario; Cavallini, Massimiliano

2016-01-07

We investigated the influence of surfaces in the formation of different crystal structures of a spin crossover compound, namely [Fe(L)2] (LH: (2-(pyrazol-1-yl)-6-(1H-tetrazol-5-yl)pyridine), which is a neutral compound thermally switchable around room temperature. We observed that the surface induces the formation of two different crystal structures, which exhibit opposite spin transitions, i.e. on heating them up to the transition temperature, one polymorph switches from high spin to low spin and the second polymorph switches irreversibly from low spin to high spin. We attributed this inversion to the presence of water molecules H-bonded to the complex tetrazolyl moieties in the crystals. Thin deposits were investigated by means of polarized optical microscopy, atomic force microscopy, X-ray diffraction, X-ray absorption spectroscopy and micro Raman spectroscopy; moreover the analysis of the Raman spectra and the interpretation of spin inversion were supported by DFT calculations.

A numerical study of the complex flow structure in a compound meandering channel

Science.gov (United States)

Moncho-Esteve, Ignacio J.; García-Villalba, Manuel; Muto, Yasu; Shiono, Koji; Palau-Salvador, Guillermo

2018-06-01

In this study, we report large eddy simulations of turbulent flow in a periodic compound meandering channel for three different depth conditions: one in-bank and two overbank conditions. The flow configuration corresponds to the experiments of Shiono and Muto (1998). The predicted mean streamwise velocities, mean secondary motions, velocity fluctuations, turbulent kinetic energy as well as mean flood flow angle to meandering channel are in good agreement with the experimental measurements. We have analyzed the flow structure as a function of the inundation level, with particular emphasis on the development of the secondary motions due to the interaction between the main channel and the floodplain flow. Bed shear stresses have been also estimated in the simulations. Floodplain flow has a significant impact on the flow structure leading to significantly different bed shear stress patterns within the main meandering channel. The implications of these results for natural compound meandering channels are also discussed.

MAPK-mediated regulation of growth and essential oil composition in a salt-tolerant peppermint (Mentha piperita L.) under NaCl stress.

Science.gov (United States)

Li, Zhe; Wang, Wenwen; Li, Guilong; Guo, Kai; Harvey, Paul; Chen, Quan; Zhao, Zhongjuan; Wei, Yanli; Li, Jishun; Yang, Hetong

2016-11-01

Peppermint (Mentha × piperita L.) is an important and commonly used flavoring agent worldwide, and salinity is a major stress that limits plant growth and reduces crop productivity. This work demonstrated the metabolic responses of essential oil production including the yield and component composition, gene expression, enzyme activity, and protein activation in a salt-tolerant peppermint Keyuan-1 with respect to NaCl stress. Our results showed that Keyuan-1 maintained normal growth and kept higher yield and content of essential oils under NaCl stress than wild-type (WT) peppermint.Gas chromatography-mass spectrometry (GC-MS) and qPCR results showed that compared to WT seedlings, a 150-mM NaCl stress exerted no obvious changes in essential oil composition, transcriptional level of enzymes related to essential oil metabolism, and activity of pulegone reductase (Pr) in Keyuan-1 peppermint which preserved the higher amount of menthol and menthone as well as the lower content of menthofuran upon the 150-mM NaCl stress. Furthermore, it was noticed that a mitogen-activated protein kinase (MAPK) protein exhibited a time-dependent activation in the Keyuan-1 peppermint and primarily involved in the modulation of the essential oil metabolism in the transcript and enzyme levels during the 12-day treatment of 150 mM NaCl. In all, our data elucidated the effect of NaCl on metabolic responses of essential oil production, and demonstrated the MAPK-dependent regulation mechanism of essential oil biosynthesis in the salt-tolerant peppermint, providing scientific basis for the economic and ecological utilization of peppermint in saline land.

Gel chromatographic behavior of Tc-99m-labeled compounds in aqueous solution

International Nuclear Information System (INIS)

Suzuki, T.; Wagner, H.N. Jr.; Burns, H.D.; Dannals, F.F.

1984-01-01

The purpose of this study was to elucidate the interaction of Tc-99m-labeled compounds (Tc-99m 0/sub 4/-bar, Tc-99m glucoheptonate, Tc-99m DTPA, Tc-99m disofenin) with the chromatographic gels, to determine their relative molecular sizes and molecular structures in aqueous solution, which are based on their biomenbrane transport mechanism and quality control analysis. Each Tc-99m-labeled compound was eluted and analyzed by three different gel chromatrography systems varying buffers: Sephadex G-25, Sephadex LH-20 and Bio-Gel P-4. The best separation between the elution peaks of all compounds except Tc-99m glucoheptonate was achieved on Sephadex G-25 in methanol-0.025OM Tris-HCL buffer (pH 7.6) (1:1) which could avoid the aromatic interaction with the gels. Tc-99m glucoheptonate was well eluted only on a Bio-Gel P-4 column but its elution peak was not separated from other compounds' peaks. The elution of Tc-99m disofenin was delayed on Sephadex G-25 gel and Bio-Gel P-4 columns in 0.9% NaCl and Tris-HCl buffer(ph 7.6) and on Sephadex LH-20 column in methanol-Tris-HCl buffer, because of the aromatic ring interaction with the gels. The relative molecular size index ( Kav ) calculated from the elution volume of the gel chromatography. Kav of Tc-99m 0/sub 4/-bar(MW=163), Tc-99m DTPA (MW=492?) and TC-99m disofenin (MW=707) on Sephadex G-25 in methanol-0.025OM Tris-HCl buffer(pH 7.6) (1:1), which was the most suitable combination of the gel and the buffer, were 0.976, 0.477 and 0.200, respectively. They inversely correlated with their estimated molecular weight. The interaction of Tc-99m-labeled compounds with the chromatographic gels should be considered in quality control procedure for Tc-99m radiopharamaceuticals

Structural trends in off stoichiometric chalcopyrite type compound semiconductors

Energy Technology Data Exchange (ETDEWEB)

Stephan, Christiane

2011-03-15

Energy supply is one of the most controversial topics that are currently discussed in our global community. Most of the energy delivered to the customer today has its origin in fossil and nuclear power plants. Indefinable risks and the radioactive waste repository problem of the latter as well as the global scarcity of fossil resources cause the renewable energies to grow more and more important for achieving sustainability. The main renewable energy sources are wind power, hydroelectric power and solar energy. On the photovoltaic (PV) market different materials are competing as part of different kinds of technologies, with the largest contribution still coming from wafer based crystalline silicon solar cells (95 %). Until now thin film solar cells only contribute a small portion to the whole PV market, but large capacities are under construction. Thin film photovoltaic shows a number of advantages in comparison to wafer based crystalline silicon PV. Among these material usage and production cost reduction are two prominent examples. The type of PV materials, which are analyzed in this work, are high potential compounds that are widely used as absorber layer in thin film solar cells. These are compound semiconductors of the type CuB{sup III}C{sup VI}{sub 2} (B{sup III} = In, Ga and C{sup VI} = Se, S). Several years of research have already gone into understanding the efficiency limiting factors for solar cell devices fabricated from this compound. Most of the studies concerning electronic defects are done by spectroscopic methods mostly performed using thin films from different kinds of synthesis, without any real knowledge regarding the structural origin of these defects. This work shows a systematic fundamental structural study of intrinsic point defects that are present within the material at various compositions in CuB{sup III}C{sup VI}{sub 2} compound semiconductors. The study is done on reference powder samples with well determined chemical composition and

Structural trends in off stoichiometric chalcopyrite type compound semiconductors

International Nuclear Information System (INIS)

Stephan, Christiane

2011-01-01

Energy supply is one of the most controversial topics that are currently discussed in our global community. Most of the energy delivered to the customer today has its origin in fossil and nuclear power plants. Indefinable risks and the radioactive waste repository problem of the latter as well as the global scarcity of fossil resources cause the renewable energies to grow more and more important for achieving sustainability. The main renewable energy sources are wind power, hydroelectric power and solar energy. On the photovoltaic (PV) market different materials are competing as part of different kinds of technologies, with the largest contribution still coming from wafer based crystalline silicon solar cells (95 %). Until now thin film solar cells only contribute a small portion to the whole PV market, but large capacities are under construction. Thin film photovoltaic shows a number of advantages in comparison to wafer based crystalline silicon PV. Among these material usage and production cost reduction are two prominent examples. The type of PV materials, which are analyzed in this work, are high potential compounds that are widely used as absorber layer in thin film solar cells. These are compound semiconductors of the type CuB III C VI 2 (B III = In, Ga and C VI = Se, S). Several years of research have already gone into understanding the efficiency limiting factors for solar cell devices fabricated from this compound. Most of the studies concerning electronic defects are done by spectroscopic methods mostly performed using thin films from different kinds of synthesis, without any real knowledge regarding the structural origin of these defects. This work shows a systematic fundamental structural study of intrinsic point defects that are present within the material at various compositions in CuB III C VI 2 compound semiconductors. The study is done on reference powder samples with well determined chemical composition and using advanced diffraction techniques

Crystal structure and thermochemical properties of a novel coordination compound sodium pyruvate C3H3O3Na(s)

International Nuclear Information System (INIS)

Gao, Zhen-Fei; Di, You-Ying; Liu, Su-Zhou; Lu, Dong-Fei; Dou, Jian-Min

2014-01-01

Graphical abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. The lattice potential energy and ionic volume of the anion are obtained from crystallographic data. The standard molar enthalpy of formation of the compound is calculated by an isoperibol solution-reaction calorimeter. Molar enthalpies of dissolution of the compound at various molalities are measured at T = 298.15 K. According to Pitzer’s theory, molar enthalpy of dissolution of the title compound at infinite dilution is calculated. The values of relative apparent molar enthalpies and relative partial molar enthalpies of the solvent and the compound at different concentrations m/(mol · kg −1 ) are derived. - Highlights: • The sodium pyruvate was synthesised and crystal structure was determined. • The enthalpy change of the synthesis reaction was obtained. • Standard molar enthalpy of formation was obtained. • Molar enthalpy of dissolution at infinite dilution was calculated. - Abstract: A novel coordination compound sodium pyruvate C 3 H 3 O 3 Na(s) is synthesised by a liquid phase reaction. The compound has an obvious bioactivity and can be used as the biological carbon source and the chemical identification of primary and secondary alcohols. It can be also used to determinate transaminase. Elemental analysis and X-ray crystallography are used to characterise the composition and crystal structure of the compound. Single crystal X-ray analysis reveals that the compound is formed by one CH 3 COCOO − anion and one Na + cation. An obvious feature of the crystal structure is the formation of the five-membered chelate ring by the coordination of O1 of carboxylate and O3 of keto form with Na + cation, and it is good for the stability of the compound in structure. The lattice potential energy and ionic volume of the anion are obtained

Impaired NaCl taste thresholds in Zn deprived rats

International Nuclear Information System (INIS)

Brosvic, G.M.; Slotnick, B.M.; Nelson, N.; Henkin, R.I.

1986-01-01

Zn deficiency is a relatively common cause of loss of taste acuity in humans. In some patients replacement with exogenous Zn results in rapid reversal of the loss whereas in others prolonged treatment is needed to restore normal taste function. To study this 300 gm outbred Sprague Dawley rats were given Zn deficient diet (< 1 ppm Zn) supplemented with Zn in drinking water (0.1 gm Zn/100 gm body weight). Rats were trained in an automated operant conditions procedure and NaCl taste thresholds determined. During an initial training period and over two replications mean thresholds were 0.006% and mean plasma Zn was 90 +/- 2 μg/dl (M +/- SEM) determined by flame atomic absorption spectrophotometry. Rats were then divided into two groups; in one (3 rats) Zn supplement was removed, in the other (4 rats), pair-fed with the former group, Zn supplement was continued. In 10 days NaCl thresholds in Zn deprived rats increased significantly (0.07%, p < 0.01) and in 17 days increased 13 fold (0.08%) but thresholds for pair fed, supplemented rats remained constant (0.006%). There was no overlap in response between any rat in the two groups. Plasma Zn at 17 days in Zn-deprived rats was significantly below pair-fed rats (52 +/- 13 vs 89 +/- 6 μg/dl, respectively, P < 0.01). At this time Zn-deprived rats were supplemented with Zn for 27 days without any reduction in taste thresholds. These preliminary results are consistent with previous observations in Zn deficient patients

PROPRIEDADES EMULSIONANTES E SOLUBILIDADE DA CASEÍNA BOVINA: 2. EFEITO DA ADIÇÃO DE NaCl EMULSIFYING PROPERTIES AND SOLUBILITY OF CASEIN: 2. EFFECTS OF THE NaCl ADDITION

Directory of Open Access Journals (Sweden)

Ângela Jardim DUARTE

1998-08-01

Full Text Available O efeito da adição de NaCl sobre algumas propriedades funcionais da caseína e de seus hidrolisados trípticos, foi estudado em dois valores de pH (4,0 e 5,0. Para tal, foi adicionado um teor de 0,02M do sal às soluções-tampão empregadas no preparo das amostras. Foram determinadas a solubilidade protéica, a capacidade emulsificante (EC, o índice de atividade emulsificante (EAI e a estabilidade das emulsões (ES, e o raio médio dos glóbulos de gordura (R foi calculado. Os resultados obtidos indicaram que, nos dois valores de pH estudados, a adição de NaCl levou a um aumento significativo da solubilidade e da EC da caseína e de todos os hidrolisados trípticos. Por outro lado, diminuiu os valores de EAI da caseína e elevou os dos hidrolisados, tendo sido observado o oposto para o tamanho dos glóbulos de gordura. Com relação à ES, a da caseína apresentou ligeiro aumento no pH 5,0, enquanto que apenas alguns hidrolisados trípticos tiveram a sua ES elevada em pH 4,0 ou 5,0.The effect of the NaCl addition on the emulsifying properties of casein and tryptic casein hydrolysates was studied in two pH values (4,0 e 5,0. A 0.02 M concentration of salt was added to the buffer solutions used for preparing the samples. The protein solubility, the emulsifying capacity (EC, the emulsifying activity index (EAI and the emulsion stability (ES were determined. The mean radius (R of fat droplets was also calculated. The results showed that the addition of NaCl increased the solubility and the EC of casein and casein hydrolysates, in both pH values. However, this salt addition reduced the EAI of casein and increased that of the hydrolysates.The opposite was observed relating to the R of fat droplets. Regarding the ES, that of casein presented little increase in pH 5.0, and the same result was obtained for only some hydrolysates in pH 5.0 or 4.0.

Competition between intermolecular interaction and configuration entropy as the structure-determining factor for inclusion compounds

Energy Technology Data Exchange (ETDEWEB)

Subbotin, O.; Belosludov, V.; Adamova, T. [Russian Academy of Science, Novosibirsk (Russian Federation). Nikolaev Inst. of Inorganic Chemistry; Belosludov, R.; Kawazoe, Y. [Tohoku Univ., Aoba-ku, Sendai (Japan). Inst. for Materials Research; Kudoh, J.I. [Tohoku Univ., Aoba-ku, Sendai (Japan). Center for Northeast Asia Studies

2008-07-01

This paper presented a newly developed method to accurately predict the thermodynamic properties of clathrate hydrates, particularly their structural phase transitions under pressure. The method is based on the theory of Van-der-Waals and Platteeuw with some modifications that include the influence of guest molecules on the host lattice. The model was used to explain the exception from the established rule that small guest molecules form structure s1 and large molecules form structure s2 hydrates. In this study, the thermodynamic properties of argon (Ar) hydrate and methane hydrate, each in both cubic structure s1 and s2 were modelled. The model showed that two competing factors play a role in the formation of inclusions, notably the intermolecular interaction of guest molecules with water molecules, and the configuration entropy. Competition of these 2 factors determines the structure of hydrate formed at different pressures. The model provides an accurate description of the thermodynamic properties of gas hydrates and how they behave under pressure. For the argon hydrates, the structural phase transition from structure s2 to s1 at high pressure was predicted, while methane hydrates were predicted to be metastable in the s2 structure. The model can be used for other inclusion compounds with the same type of composition such as clathrate silicon, zeolites, and inclusion compounds of semiconductor elements. 17 refs., 5 figs.

Structural, electronic and elastic properties of RERu{sub 2} (RE=Pr and Nd) Laves phase intermetallic compounds

Energy Technology Data Exchange (ETDEWEB)

Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal, 462026 (India)

2016-05-06

We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.

Effect of tonicity on 22NaCl solution uptake by rabbit eye in vivo and in vitro

International Nuclear Information System (INIS)

Obenberger, J.; Bartosova, D.; Babicky, A.

1979-01-01

Solutions of 22 NaCl in saline or distilled water differ with respect to their ocular uptake. Studies were performed on eyes of living rabbits as well on the enucleated rabbit eyes. Chromatographic paper strips (15x2 mm) were soaked in both solutions, stretched over the cornea and left in contact for 1 min. Radioactivities of paper strips and rabbit eyes were measured and the ocular uptake of 22 Na was expressed as percentual values of the total radioactivities contained in the paper strips before their application to the corneal surface. Values of the ocular uptake of 22 NaCl solved in distilled water exceeded more than twice the values found in experiments where 22 Na solution in saline was used. The use of carrier-free 22 NaCl solutions in distilled water is recommended for the method measuring the ocular uptake hydrodynamics on basis of ocular 22 Na clearance. Uptake of 22 Na in enucleated eyes was twenty-five per cent higher in comparison with the eyes of living rabitts. (author)

ToxAlerts: a Web server of structural alerts for toxic chemicals and compounds with potential adverse reactions.

Science.gov (United States)

Sushko, Iurii; Salmina, Elena; Potemkin, Vladimir A; Poda, Gennadiy; Tetko, Igor V

2012-08-27

The article presents a Web-based platform for collecting and storing toxicological structural alerts from literature and for virtual screening of chemical libraries to flag potentially toxic chemicals and compounds that can cause adverse side effects. An alert is uniquely identified by a SMARTS template, a toxicological endpoint, and a publication where the alert was described. Additionally, the system allows storing complementary information such as name, comments, and mechanism of action, as well as other data. Most importantly, the platform can be easily used for fast virtual screening of large chemical datasets, focused libraries, or newly designed compounds against the toxicological alerts, providing a detailed profile of the chemicals grouped by structural alerts and endpoints. Such a facility can be used for decision making regarding whether a compound should be tested experimentally, validated with available QSAR models, or eliminated from consideration altogether. The alert-based screening can also be helpful for an easier interpretation of more complex QSAR models. The system is publicly accessible and tightly integrated with the Online Chemical Modeling Environment (OCHEM, http://ochem.eu). The system is open and expandable: any registered OCHEM user can introduce new alerts, browse, edit alerts introduced by other users, and virtually screen his/her data sets against all or selected alerts. The user sets being passed through the structural alerts can be used at OCHEM for other typical tasks: exporting in a wide variety of formats, development of QSAR models, additional filtering by other criteria, etc. The database already contains almost 600 structural alerts for such endpoints as mutagenicity, carcinogenicity, skin sensitization, compounds that undergo metabolic activation, and compounds that form reactive metabolites and, thus, can cause adverse reactions. The ToxAlerts platform is accessible on the Web at http://ochem.eu/alerts, and it is constantly

A first principle study of band structure of III-nitride compounds

Energy Technology Data Exchange (ETDEWEB)

Ahmed, Rashid [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)]. E-mail: rasofi@hotmail.com; Akbarzadeh, H. [Department of Physics, Isfahan University of Technology, 841546 Isfahan (Iran, Islamic Republic of); Fazal-e-Aleem [Centre for High Energy Physics University of the Punjab, Lahore-54590 (Pakistan)

2005-12-15

The band structure of both phases, zinc-blende and wurtzite, of aluminum nitride, indium nitride and gallium nitride has been studied using computational methods. The study has been done using first principle full-potential linearized augmented plane wave (FP-LAPW) method, within the framework of density functional theory (DFT). For the exchange correlation potential, generalized gradient approximation (GGA) and an alternative form of GGA proposed by Engel and Vosko (GGA-EV) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show a significant improvement over other theoretical work and are closer to the experimental data.

Electronic structure studies of ferro-pnictide superconductors and their parent compounds using angle-resolved photoemission spectroscopy (ARPES)

International Nuclear Information System (INIS)

Setti, Thirupathaiah

2011-01-01

The discovery of high temperature superconductivity in the iron pnictide compound LaO 1-x F x FeAs with T c = 26 K as created enormous interest in the high-T c superconductor community. So far, four prototypes of crystal structures have been found in the Fe-pnictide family. All four show a structural deformation followed or accompanied by a magnetic transition from a high temperature paramagnetic conductor to a low temperature antiferromagnetic metal whose transition temperature T N varies between the compounds. Charge carrier doping, isovalent substitution of the As atoms or the application of pressure suppresses the antiferromagnetic spin density wave (SDW) order and leads to a superconducting phase. More recently high Tc superconductivity has been also detected in iron chalchogenides with similar normal state properties. Since superconductivity is instability of the normal state, the study of normal state electronic structure in comparison with superconducting state could reveal important information on the pairing mechanism. Therefore, it is most important to study the electronic structure of these new superconductors, i.e., to determine Fermi surfaces and band dispersions near the Fermi level at the high symmetry points in order to obtain a microscopic understanding of the superconducting properties. Using the technique angle-resolved photoemission spectroscopy (ARPES) one measures the electrons ejected from a sample when photons impinge on it. In this way one can map the Fermi surface which provides useful information regarding the physics behind the Fermi surface topology of high T c superconductors. Furthermore, this technique provides information on the band dispersion, the orbital character of the bands, the effective mass, the coupling to bosonic excitations, and the superconducting gap. This emphasizes the importance of studying the electronic structure of the newly discovered Fe-pnictides using ARPES. In this work we have studied the electronic

Crystal structure of the compounds R8Ga3Co (R=Ce, Pr, Nd, Sm, Tb, Dy, Ho, Er, Tm)

International Nuclear Information System (INIS)

Grin', Yu.N.; Sichevich, O.M.; Gladyshevskij, R.E.; Yarmolyuk, Ya.P.

1984-01-01

The crystal structure of Pr 8 Ga 3 Co compounds is studied by the method of monocrystal (autodiffractometer, MoKsub(α)): space group P6 3 mc, a=10.489, c=6.910 A, Z=2. Coordination numbers of atoms are 11-14 for Pr, 11 for Ga, 7 for Co. The shortest interatomic distances are 3.365 for Pr-Pr, 3.047 for Pr-Ga, 2.75 A for Pr-Co. Pr 3 Ga 3 Co structure is akin to structures of R 2 In compounds (Ni 2 In type) and R 2 Ga (Cl 2 Pb type). Isostructural compounds form in systems of other rare earth metals with gallium and cobalt

2. Intermetallic compounds with lanthanides

International Nuclear Information System (INIS)

Elemans, J.B.A.A.

1975-01-01

Theoretical considerations are given concerning the structures of intermetallic compounds of the lanthanides and thorium (R) on the one hand, and with Fe, Co or Ni (M) on the other. They all derive from the parent composition RM 5 with the CaCu 5 hexagonal structure. This consists of alternate layers in which the M atoms are distinguished as M 1 and M 2 . The other compounds whose structures are studied are obtained by systematic replacement of R by M, or vice versa. In the first type, every third R is replaced by two M's yielding R 2 M 17 compounds. The substitution may be truly random or structured in two ways: so that either the hexagonal structure is maintained or that it is converted into a rhombihedral one. In the second type, one M (in a M 1 position) out of every five is replaced by one R, giving rise to RM 2 compounds which form Laves phases. In the third type, the M 1 's are replaced by R's, resulting in compounds RM 3 . In the fourth type, every third M is replaced by R, yielding R 2 M 7 compounds. With M = Co and R a light lanthanide, the compounds are ferromagnets; with R yttrium, thorium, or a heavy lanthanide, they are ferrimagnets. The preparation of the compounds in an arc-melting apparatus under an Ar-atmosphere followed by annealing is described

Corrosion behavior of aluminum doped diamond-like carbon thin films in NaCl aqueous solution.

Science.gov (United States)

Khun, N W; Liu, E

2010-07-01

Aluminum doped diamond-like carbon (DLC:Al) thin films were deposited on n-Si(100) substrates by co-sputtering a graphite target under a fixed DC power (650 W) and an aluminum target under varying DC power (10-90 W) at room temperature. The structure, adhesion strength and surface morphology of the DLC:Al films were characterized by X-ray photoelectron spectroscopy (XPS), micro-scratch testing and atomic force microscopy (AFM), respectively. The corrosion performance of the DLC:Al films was investigated by means of potentiodynamic polarization testing in a 0.6 M NaCl aqueous solution. The results showed that the polarization resistance of the DLC:Al films increased from about 18 to 30.7 k(omega) though the corrosion potentials of the films shifted to more negative values with increased Al content in the films.

Unprecedented Hexanuclear Cobalt(II Nonsymmetrical Salamo-Based Coordination Compound: Synthesis, Crystal Structure, and Photophysical Properties

Directory of Open Access Journals (Sweden)

Zong-Li Ren

2018-03-01

Full Text Available A novel hexanuclear Co(II coordination compound with a nonsymmetrical Salamo-type bisoxime ligandH4L, namely [{Co3(HL(MeO(MeOH2(OAc2}2]·2MeOH, was prepared and characterized by elemental analyses, UV–vis, IR and fluorescence spectra, and X-ray single-crystal diffraction analysis. Each Co(II is hexacoordinated, and possesses a distorted CoO6 or CoO4N2 octahedrons. The Co(II coordination compound possesses a self-assembled infinite 2D supramolecular structure with the help of the intermolecular C–H···O interactions. Meanwhile, the photophysical properties of the Co(II coordination compound were studied.

Crystallographic and magnetic structure of the novel compound ErGe 1.83

Science.gov (United States)

Oleksyn, O.; Schobinger-Papamantellos, P.; Ritter, C.; de Groot, C. H.; Buschow, K. H. J.

1997-02-01

The crystal structure and the magnetic ordering of the novel orthorhombic compound ErGe 2-x has been studied by neutron powder diffraction and magnetic measurements. The crystal structure belongs to the DyGe 1.85-type (space group Cmc2 1)·ErGe 2-x ( x = 0.17 (2)) orders antiferromagnetically below TN = 6 K and displays a metamagnetic behaviour. The magnetic cell has the same size as the chemical unit cell ( q = 0 ). The magnetic space group is Cmc2 1 (Sh 36173). At T = 1.5 K the magnetic moments of the two erbium sites have the same ordered magnetic moment values of 7.63 (6) μB/Er and are antiferromagnetically coupled leading to an uniaxial structure along the a direction.

Hydrogen bonded supra-molecular framework in inorganic-organic hybrid compounds: Syntheses, structures, and photoluminescent properties

Science.gov (United States)

Yan, Li; Liu, Wei; Li, Chuanbi; Wang, Yifei; Ma, Li; Dong, Qinqin

2013-03-01

Two novel compounds constructed from aromatic acid and N-Heterocyclic ligands have been synthesized by hydrothermal reaction: [Cd(mip)(1,8-NDC)(H2O)]2 (1) [mip = 2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline, 1,8-NDC = naphthalene-1,8-dicarboxylic acid] and Cd(mip)2(NTC)2 (2) [NTC = nicotinic acid]. Compounds 1 and 2 are characterized by elemental analysis, IR, single crystal X-ray diffraction and thermogravimetric analysis (TGA). Single-crystal X-ray investigation reveals that compounds 1-2 are 0 dimensional (0D) structures, and the existence of hydrogen bonds and π-π interactions lead the 0D to 2D novel framework. Hydrogen bonds and π-π interactions are powerful non-covalent intermolecular interactions for directing supra-molecular architectures. TG analysis shows clear courses of weight loss, which corresponds to the decomposition of different ligands. At room temperature, compound 1 exhibits emission at 449 nm upon excitation at 325 nm, and compound 2 shows a strong emission at 656 nm upon excitation at 350 nm. Fluorescent spectrum displays that compounds 1 and 2 are potential luminescent materials.

Synthesis and structural investigation of new Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) compounds

Science.gov (United States)

Patel, Akhilesh K.; Singh, Harishchandra; Suresh, K. G.

2018-05-01

The new polycrystalline compounds Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) were prepared by sol-gel method and their structural properties have been studied. Structural investigation through Rietveld method shows monoclinic structure with space group P21/c for all compounds. All compounds polyhedral structure found to be in octahedral form with cations (M) at the center and six oxygen atoms at corner of octahedral structure. The lattice parameters variation with Ni substitution are found to be decreasing with Ni substitution.

Irreversible dilation of NaCl contaminated lime-cement mortar due to crystallization cycles

NARCIS (Netherlands)

Lubelli, B.; van Hees, R.P.J.; Huinink, H.P.; Groot, C.J.W.P.

2006-01-01

The mechanism of damage occurring in NaCl contaminated materials has not been clarified yet. Apart from crystn. pressure, other hypotheses have been proposed to explain the cause of decay. Irreversible dilation has been obsd. in a few cases but has never been studied in a more systematic way. The

Synthesis and crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Delgado, Gerzon E., E-mail: gerzon@ula.ve [Laboratorio de Cristalografía, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of); Quintero, Eugenio; Tovar, Rafael; Grima-Gallardo, Pedro; Quintero, Miguel [Centro de Estudio de Semiconductores, Departamento de Física, Facultad de Ciencias, Universidad de Los Andes, Mérida 5101 (Venezuela, Bolivarian Republic of)

2014-11-15

Highlights: • New quaternary compound. • Synthesis from solid state reaction. • Crystal structure. • Rietveld refinement. - Abstract: The crystal structure of the quaternary compound AgFe{sub 2}GaTe{sub 4}, belonging to the system I–II{sub 2}–III–VI{sub 4}, was characterized by Rietveld refinement using X-ray powder diffraction data. The powder pattern was composed by 84.5% of the principal phase AgFe{sub 2}GaTe{sub 4} and 15.5% of the secondary phase FeTe. This material crystallizes with stannite structure in the tetragonal space group I-42m (N° 121), Z = 2, unit cell parameters a = 6.3409(2) Å, c = 12.0233(4) Å, V = 483.42(3) Å{sup 3}, and is isostructural with CuFe{sub 2}InSe{sub 4}.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

Science.gov (United States)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Potent antifouling compounds produced by marine Streptomyces

KAUST Repository

Xu, Ying

2010-02-01

Biofouling causes huge economic loss and a recent global ban on organotin compounds as antifouling agents has increased the need for safe and effective antifouling compounds. Five structurally similar compounds were isolated from the crude extract of a marine Streptomyces strain obtained from deep-sea sediments. Antifouling activities of these five compounds and four other structurally-related compounds isolated from a North Sea Streptomyces strain against major fouling organisms were compared to probe structure-activity relationships of compounds. The functional moiety responsible for antifouling activity lies in the 2-furanone ring and that the lipophilicity of compounds substantially affects their antifouling activities. Based on these findings, a compound with a straight alkyl side-chain was synthesized and proved itself as a very effective non-toxic, anti-larval settlement agent against three major fouling organisms. The strong antifouling activity, relatively low toxicity, and simple structures of these compounds make them promising candidates for new antifouling additives. © 2009 Elsevier Ltd. All rights reserved.

Effect of gamma irradiation on Burkholderia thailandensis (Burkholderia pseudomallei surrogate) survival under combinations of pH and NaCl

International Nuclear Information System (INIS)

Yoon, Yohan; Kim, Jae-Hun; Byun, Myung-Woo; Choi, Kyoung-Hee; Lee, Ju-Woon

2010-01-01

This study evaluated the effect of gamma irradiation on Burkholderia thailandensis (Burkholderia pseudomallei surrogate; potential bioterrorism agent) survival under different levels of NaCl and pH. B. thailandensis in Luria Bertani broth supplemented with NaCl (0-3%), and pH-adjusted to 4-7 was treated with gamma irradiation (0-0.5 kGy). Surviving cell counts of bacteria were then enumerated on tryptic soy agar. Data for the cell counts were also used to calculate D 10 values (the dose required to reduce 1 log CFU/mL of B. thailandensis). Cell counts of B. thailandensis were decreased (P 10 values ranged from 0.04 to 0.07 kGy, regardless of NaCl and pH level. These results indicate that low doses of gamma irradiation should be a useful treatment in decreasing the potential bioterrorism bacteria, which may possibly infect humans through foods.

Laboratory studies of galvanic corrosion. III. Effect of velocity in NaCl and substitute ocean water

International Nuclear Information System (INIS)

Mansfeld, F.; Kenkel, J.V.

1977-01-01

The galvanic corrosion behavior of 4340 steel coupled to Type 304 stainless steel, Cu, Ti-6Al-4V, Al 2024, Al 6061, and zinc has been studied in 3.5 percent NaCl and ASTM substitute ocean water as a function of velocity using a rotating galvanic couple electrode holder. For steel coupled to Type 304 stainless steel, Cu or Ti, the galvanic current generally increases proportional to the square root of the rotation speed in both media. The increase is, however, smaller in the substitute ocean water. For couples involving Al alloys and Zn, the galvanic current has a more complicated dependence on velocity in substitute ocean water than in 3.5 percent NaCl

A herbicide structure-activity analysis of the antimalarial lead compound MMV007978 against Arabidopsis thaliana.

Science.gov (United States)

Corral, Maxime G; Leroux, Julie; Tresch, Stefan; Newton, Trevor; Stubbs, Keith A; Mylne, Joshua S

2018-07-01

To fight herbicide-resistant weeds, new herbicides are needed; particularly ones with new modes of action. Building on the revelation that many antimalarial drugs are herbicidal, here we focus on the Medicines for Malaria Venture antimalarial lead compound MMV007978 that has herbicidal activity against the model plant Arabidopsis thaliana. Twenty-two variations of the lead compound thiophenyl motif revealed that change was tolerated provided ring size and charge were retained. MMV007978 was active against select monocot and dicot weeds, and physiological profiling indicated that its mode of action is related to germination and cell division. Of interest is the fact that the compound has a profile that is currently not found among known herbicides. We demonstrate that the antimalarial compound MMV007978 is also herbicidal and that exploiting lead compounds that are often understudied could lead to the identification of interesting herbicidal scaffolds. Further structural investigation of MMV007978 could provide improved herbicidal chemistries with a potential new mode of action. © 2018 Society of Chemical Industry. © 2018 Society of Chemical Industry.

General scheme for elucidating the structure of organic compounds using spectroscopic and spectrometric methods

International Nuclear Information System (INIS)

Ribeiro, Carlos Magno R.; Souza, Nelson Angelo de

2007-01-01

This work describes a systematic method to be applied in undergraduate courses of organic chemistry, correlating infrared spectra, hydrogen and carbon-13 nuclear magnetic resonance, and mass spectra. To this end, a scheme and a table were developed to conduct the elucidation of the structure of organic compounds initially using infrared spectra. Interpretation of hydrogen and carbon-13 nuclear magnetic resonance spectra and of mass spectra is used to confirm the proposed structure. (author)

Electronic structures of melatonin and related compounds studied by photoelectron spectroscopy

CERN Document Server

Kubota, M

2003-01-01

Melatonin is a hormone structurally regarded as being composed of a 5-methoxyindole group and an N-ethylacetamide group; its various physiological activities have attracted a great deal of attention recently. The gas phase He(I) photoelectron spectra of melatonin (M) and its related compounds including N-acetylserotonin have been studied with the aid of molecular orbital calculations. The first photoelectron spectral band group of compound M is ascribed to ionizations from the two pi orbitals localized on the methoxyindole group. The second band group is quite complicated and is regarded as being composed of several bands. The lower energy part of the second band group is ascribed to the three orbitals relevant to the third highest occupied pi orbital of 5-methoxyindole and the highest occupied pi and the n sub C sub = sub 0 orbitals of N-ethylacetamide. The interactions among the three orbitals have been found to operate on the basis of the molecular orbital calculations; these interactions depend strongly o...

Synthesis, crystal structure and biological activity of a novel 1,2,3-thidiazole compound

International Nuclear Information System (INIS)

Ke, W.

2013-01-01

A new 1,2,3-thiadiazole compound was synthesized and characterized by 1H NMR, MS and HRMS. The crystal structure of the title compound (C/sub 12/H/sub 11/ClN/sub 2/O/sub 4/S/sub 2/, Mr = 346.80) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P-1 with a = 8.4425(17) A, b = 8.9801(18) A, c = 9.859(2) A, alpha = 84.36(3) degree, beta = 86.71(3)degree, lambda = 83.25(3) degree, V = 737.9(3)A3, Z 2, F(000) = 356, Dc = 1.561 g/cm/sup 3/, mu = 0.557 mm-1, the final R1 0.0380 and wR2 = 0.0982 for 2160 observed reflections with I > 2sigma(I). A total of 12585 reflections were collected, of which 2601 were independent (Rint 0.0364). The herbicidal activity of title compound was determined, the results showed the title compound displayed excellent herbicidal activity against Brassica campestris. (author)

Structural phase transition and elastic properties of AnAs (An= Th, U, Np, Pu) compounds at high pressure

International Nuclear Information System (INIS)

Aynyas, Mahendra; Arya, B.S.; Srivastava, Vipul; Sanyal, Sankar P.

2006-01-01

The high pressure behavior and pressure induced structural phase transition of mono arsenides (AnAs; An = Th, U, Np, Pu) have been investigated by using a three body interaction potential (TBI). This method has been found quite satisfactory in the case of other Rare-Earth compounds. The calculated compression curves of mono-arsenides obtained so have been compared with high pressure X-ray diffraction work. The theoretically predicted phase transition pressure and other structural properties for these compounds agree reasonably well with the measured values. (author)

Impact of hydrogen absorption on crystal structure and magnetic properties of RE{sub 2}T{sub 2}X compounds

Energy Technology Data Exchange (ETDEWEB)

Mašková, S., E-mail: maskova@mag.mff.cuni.cz [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Kolomiets, A. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Department of Physics, Lviv Polytechnic National University, Lviv (Ukraine); Havela, L. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic); Andreev, A.V. [Institute of Physics, AVCR, Prague 8 (Czech Republic); Svoboda, P. [Department of Condensed Matter Physics, Charles University, Prague 2 (Czech Republic)

2015-10-05

Highlights: • RE{sub 2}Pd{sub 2}In(Sn) compounds absorb, depending on RE, different amounts of hydrogen. • Compounds with the light rare earths become amorphous upon the hydrogenation. • Compounds with the heavy rare earths preserve the original tetragonal structure. • Magnetic ordering temperatures of RE{sub 2}Pd{sub 2}In compounds are reduced by the hydrogenation. - Abstract: RE{sub 2}Pd{sub 2}In, RE{sub 2}Pd{sub 2}Sn compounds (RE = rare earth) absorb, depending on the rare earth (RE) element, different amounts of hydrogen. The parent compounds RE{sub 2}Pd{sub 2}In show the linear decrease of both lattice parameters and the unit cell volume with the increasing atomic number of RE, attributed to the lanthanide contraction. All the compounds absorb at least 2 H/f.u.; the tetragonal structure is merely expanded. The expansion is anisotropic (Δc/c > Δa/a), and for RE = Tb, Dy, Ho, and Er the lattice even contracts along the a-axis (Δa/a < 0), whereas Δc/c still weakly increases. A higher H concentration can be achieved in the compounds with light rare earths (La, Nd, both for In and Sn), which then become amorphous. The magnetic ordering temperatures of all studied RE{sub 2}Pd{sub 2}In compounds are dramatically reduced by the hydrogenation, typically to the temperature range below 1.8 K.

CT-guided lung biopsy: incidence of pneumothorax after instillation of NaCl into the biopsy track

International Nuclear Information System (INIS)

Billich, Christian; Brenner, Gerhard; Schmidt, Stefan A.; Brambs, Hans-Juergen; Pauls, Sandra; Muche, Rainer; Krueger, Stefan

2008-01-01

This study was conducted to evaluate whether instillation of NaCl 0.9% solution into the biopsy track reduces the incidence of pneumothoraces after CT-guided lung biopsy. A total of 140 consecutive patients with pulmonary lesions were included in this prospective study. All patients were alternatingly assigned to one of two groups: group A in whom the puncture access was sealed by instillation of NaCl 0.9% solution during extraction of the guide needle (n 70) or group B for whom no sealing was performed (n = 70). CT-guided biopsy was performed with a 18-G coaxial system. Localization of lesion (pleural, peripheral, central), lesion size, needle-pleural angle, rate of pneumothorax and alveolar hemorrhage were evaluated. In group A, the incidence of pneumothorax was lower compared to group B (8%, 6/70 patients vs. 34%, 24/70 patients; P < 0.001). All pneumothoraces occurred directly post punctionem after extraction of the guide needle. One patient in group A and eight patients in group B developed large pneumothoraces requiring chest tube placement (P 0.01). The frequency of pneumothorax was independent of other variables. After CT-guided biopsy, instillation of NaCl 0.9% solution into the puncture access during extraction of the needle significantly reduces the incidence of pneumothorax. (orig.)

CT-guided lung biopsy: incidence of pneumothorax after instillation of NaCl into the biopsy track

Energy Technology Data Exchange (ETDEWEB)

Billich, Christian; Brenner, Gerhard; Schmidt, Stefan A.; Brambs, Hans-Juergen; Pauls, Sandra [University of Ulm, Department of Diagnostic and Interventional Radiology, Ulm (Germany); Muche, Rainer [University of Ulm, Institute of Biometrics, Ulm (Germany); Krueger, Stefan [University of Ulm, Department of Internal Medicine, Ulm (Germany)

2008-06-15

This study was conducted to evaluate whether instillation of NaCl 0.9% solution into the biopsy track reduces the incidence of pneumothoraces after CT-guided lung biopsy. A total of 140 consecutive patients with pulmonary lesions were included in this prospective study. All patients were alternatingly assigned to one of two groups: group A in whom the puncture access was sealed by instillation of NaCl 0.9% solution during extraction of the guide needle (n = 70) or group B for whom no sealing was performed (n = 70). CT-guided biopsy was performed with a 18-G coaxial system. Localization of lesion (pleural, peripheral, central), lesion size, needle-pleural angle, rate of pneumothorax and alveolar hemorrhage were evaluated. In group A, the incidence of pneumothorax was lower compared to group B (8%, 6/70 patients vs. 34%, 24/70 patients; P < 0.001). All pneumothoraces occurred directly post punctionem after extraction of the guide needle. One patient in group A and eight patients in group B developed large pneumothoraces requiring chest tube placement (P = 0.01). The frequency of pneumothorax was independent of other variables. After CT-guided biopsy, instillation of NaCl 0.9% solution into the puncture access during extraction of the needle significantly reduces the incidence of pneumothorax. (orig.)

Structural, hyperfine and Raman properties of RE2FeSbO7 compounds

International Nuclear Information System (INIS)

Berndt, G.; Silva, K.L.; Ivashita, F.F.; Paesano, A.; Blanco, M.C.; Miner, E.V.P.; Carbonio, R.E.; Dantas, S.M.; Ayala, A.P.; Isnard, O.

2015-01-01

Highlights: • We prepared monophasic RE 2 FeSbO 7 pyrochlores. • RE 2 FeSbO 7 compounds were characterized regarding crystallographic, vibrational and hyperfine properties. • We find out that a site disorder takes place for the RE’s of larger ionic radii. • Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. - Abstract: Pyrochlores of the RE 2 FeSbO 7 type were synthesized by ball-milling followed by annealing in free atmosphere at high temperatures. The samples prepared were characterized by X-ray diffraction, Raman spectroscopy and 57 Fe Mössbauer spectroscopy, at room temperature. The results showed that RE 2 FeSbO 7 compounds have a cubic structure, i.e., Fd-3m (#227) space group, and that a site disorder takes place for the RE’s of larger ionic radii. Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. This behavior is discussed in terms of the pyrochlore crystallographic structure

Strukturna analiza složenih planetarnih prenosnika snage / Structural analysis of compound planetary gear trains

Directory of Open Access Journals (Sweden)

Slavko Muždeka

2005-03-01

Full Text Available Određivanje osnovnih kinematičkih i dinamičkih karakteristika složenih planetarnih prenosnika je složen proces za koji je razvijeno više analitičkih, grafičkih i grafoanalitičkih metoda. U radu je prikazan način određivanja prenosnog odnosa, opterećenja elemenata i tokova snage za planetarni red sa spoljašnjim i unutrašnjim ozubljenjem preko polužne analogije i primene strukturnog (Wolfovog simbola. Polužna analogija definisana je i za planetarni red sa spoljašnjim ozubljenjem, za koji je, takođe, definisan strukturni simbol. Definisani strukturni simboli iskorišćeni su za definisanje strukture prenosnika tipa Ravigneaux. Primena strukturne šeme za analizu karakteristika složenih planetarnih prenosnika ilustrovana je kroz analizu određenih funkcionalnih stanja planetarnih menjačkih prenosnika. Posebno je definisana mogućnost analize blokiranih stanja planetarnih menjačkih prenosnika. / Determination of basic cinematic and dynamic characteristics of compound planetary gear trains is complex process. Therefore there are many analytical, graphical and graphic-analytical methods. This paper presents method of determination gear ratios, loads and power flows for planetary gear set with the sun and ring gear by lever analogy with the application of Wolfs structural symbol. The lever analogy and structural symbols are also defined for the planetary gear set with two sun gears. Defined structural symbols are employed for definition of Ravigneaux gear structure. Application of structural schemes for an analysis of compound planetary gear trains is illustrated through analysis of certain planetary gearboxes functional state. The possibility of analysis of blocked compound planetary gear train is defined too.

Structure of organometallic compounds obtained by plasma of titanium isopropoxide

International Nuclear Information System (INIS)

Arreola R, M. L.

2012-01-01

This work presents a study on the synthesis and characterization of organometallic compounds of titanium oxide obtained from glow discharges of titanium tetraisopropoxide (TTIP) and water on glass and polyethylene. The objective is the synthesis of titanium oxide particles which can be fixed on different supports for use in further studies of contaminants degradation in effluent streams. The synthesis was carried out by plasma in a glass tubular reactor of 750 cm 3 and 15 cm length at 10 -1 mbar with power between 100 and 150 W during 2, 3 and 4 h. The precursors were TTIP and water vapor. TTIP is an organometallic compound composed of a central atom of Ti surrounded by 4 O atoms, which in turn are connected with chains of 3 C (propane s). The objective is the use of plasma collisions to separate the organic and inorganic phases of TTIP, so that both structure independently in a single material. The result was the formation of white titanium oxide powder composed with agglomerates of spherical particles with average diameter between 160 and 452 nm adhered to small films. The agglomerates have a tendency to change from film to particles with the energy applied to the synthesis. The study of the chemical structure showed a great presence of O 2 -Ti-O 2 (Ti surrounded by O) which can be found in most titanium oxides. Other chemical groups belonging to the organic phase were C=C=C, C=C=O and C 2 -C-Ch appearing from the dehydrogenation of TTIP, which can be a possible precursor of this reactions kind. The structural superficial analyses showed that the atomic composition varies according to type of substrate used. The greatest content of Ti was obtained on glass substrates. However, the synthesis conditions had not evident effect in the participation of chemical states found in the inorganic phase. The crystalline studies indicated that the material is amorphous, although the de convoluted X-ray spectra showed that the synthesized titanium oxides on glass tend to

Pressure-induced structural change of liquid InAs and the systematics of liquid III-V compounds

International Nuclear Information System (INIS)

Hattori, T.; Tsuji, K.; Miyata, Y.; Sugahara, T.; Shimojo, F.

2007-01-01

To understand the pressure-induced structural changes of liquid III-V compounds systematically, the pressure dependence of l-InAs was investigated using the synchrotron x-ray diffraction and an ab initio molecular-dynamics simulation (AIMD). The x-ray diffraction experiments revealed that the liquid changes its compression behavior from a nearly uniform type to a nonuniform one around 9 GPa. Corresponding to this change, the coordination number (China), which is maintained up to 9 GPa, markedly increases from 6.0 to 7.5. The AIMD simulation revealed that this change is related to the change in the pressure dependence of all three pair correlations. In particular, a marked change is observed in the As-As correlation; in the low-pressure region, the position of the first peak in g AsAs (r), r AsAs , increases while maintaining the CN AsAs , but in the high-pressure region, the r AsAs stops increasing and the CN AsAs begins to increase. The AIMD simulation also revealed that each partial structure of l-InAs is similar to that for the pure-element liquid with the same valence electron number. Upon compression, each partial structure approaches the respective one for a heavier element in the same group. These findings suggest that the structures of liquid compounds are locally controlled by the number of the valence electrons in each ion pair and that the change in each partial structure obeys the empirical rule that the high-pressure state resembles the ambient state of a heavier element in the same group. Comparing the pressure-induced structural change of l-InAs to those of other liquid III-V compounds (GaSb and InSb) has revealed that, although the high-pressure behaviors of these three liquids are apparently different, their structural changes are systematically understood by a common structural sequence. This systematics originates from the same effect on each partial structure between increasing the atomic number and the pressurization

First-principles screening of structural properties of intermetallic compounds on martensitic transformation

Science.gov (United States)

Lee, Joohwi; Ikeda, Yuji; Tanaka, Isao

2017-11-01

Martensitic transformation with good structural compatibility between parent and martensitic phases are required for shape memory alloys (SMAs) in terms of functional stability. In this study, first-principles-based materials screening is systematically performed to investigate the intermetallic compounds with the martensitic phases by focusing on energetic and dynamical stabilities as well as structural compatibility with the parent phase. The B2, D03, and L21 crystal structures are considered as the parent phases, and the 2H and 6M structures are considered as the martensitic phases. In total, 3384 binary and 3243 ternary alloys with stoichiometric composition ratios are investigated. It is found that 187 alloys survive after the screening. Some of the surviving alloys are constituted by the chemical elements already widely used in SMAs, but other various metallic elements are also found in the surviving alloys. The energetic stability of the surviving alloys is further analyzed by comparison with the data in Materials Project Database (MPD) to examine the alloys whose martensitic structures may cause further phase separation or transition to the other structures.

Synthesis, characterization, crystal structure and theoretical study of a compound with benzodiazole ring: antimicrobial activity and DNA binding.

Science.gov (United States)

Latha, P; Kodisundaram, P; Sundararajan, M L; Jeyakumar, T

2014-08-14

2-(Thiophen-2-yl)-1-((thiophen-2-yl)methyl)-1H-1,3-benzodiazole (HL) is synthesized and characterized by elemental analysis, UV-Vis, FT-IR, (1)H, (13)C NMR, mass spectra, scanning electron microscope (SEM) and single crystal X-ray diffraction. The crystal structure is stabilized by intermolecular CH⋯N and CH⋯π interactions. The molecular structure is also optimized at the B3LYP/6-31G level using density functional theory (DFT). The structural parameters from the theory are nearer to those of crystal, the calculated total energy of coordination is -1522.814a.u. The energy of HOMO-LUMO and the energy gap are -0.20718, -0.04314, 0.16404a.u, respectively. All data obtained from the spectral studies support the structural properties of the compound HL. The benzimidazole ring is essentially planar. The in vitro biological screening effects of the synthesized compound is tested against four bacterial and four fungal strains by well diffusion method. Antioxidant property and DNA binding behaviour of the compound has been investigated using spectrophotometric method. Copyright © 2014 Elsevier B.V. All rights reserved.

A density model based on the Modified Quasichemical Model and applied to the (NaCl + KCl + ZnCl2) liquid

International Nuclear Information System (INIS)

Ouzilleau, Philippe; Robelin, Christian; Chartrand, Patrice

2012-01-01

Highlights: ► A model for the density of multicomponent inorganic liquids. ► The density model is based on the Modified Quasichemical Model. ► Application to the (NaCl + KCl + ZnCl 2 ) ternary liquid. ► A Kohler–Toop-like asymmetric interpolation method was used. - Abstract: A theoretical model for the density of multicomponent inorganic liquids based on the Modified Quasichemical Model has been presented previously. By introducing in the Gibbs free energy of the liquid phase temperature-dependent molar volume expressions for the pure components and pressure-dependent excess parameters for the binary (and sometimes higher-order) interactions, it is possible to reproduce, and eventually predict, the molar volume and the density of the multicomponent liquid phase using standard interpolation methods. In the present article, this density model is applied to the (NaCl + KCl + ZnCl 2 ) ternary liquid and a Kohler–Toop-like asymmetric interpolation method is used. All available density data for the (NaCl + KCl + ZnCl 2 ) liquid were collected and critically evaluated, and optimized pressure-dependent model parameters have been found. This new volumetric model can be used with Gibbs free energy minimization software, to calculate the molar volume and the density of (NaCl + KCl + ZnCl 2 ) ternary melts.

Ionothermal synthesis and structural transformation targeted by ion exchange in metal-1,3,5-benzenetricarboxylate compounds

Energy Technology Data Exchange (ETDEWEB)

Xu, Qing-Qing [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Liu, Bing [College of Chemistry and Chemical Engineering, Shaanxi University of Sciences and Technology, Xi’an 710021, Shaanxi (China); Xu, Ling, E-mail: xuling@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China); Jiao, Huan, E-mail: jiaohuan@snnu.edu.cn [Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710062, Shaanxi (China)

2017-03-15

Ionothermal reactions of 1,3,5-benzenetricarboxylate acid (H{sub 3}BTC) and Ni(NO{sub 3}){sub 2}, Co(NO{sub 3}){sub 2} and Cu(NO{sub 3}){sub 2} gave two discrete 32-membered ring-like allomers, [M{sub 2}(HBTC){sub 2}(NH{sub 2}CONH{sub 2}){sub 2}(H{sub 2}O){sub 4}]·3H{sub 2}O (M=Ni(1), Co(2)) and one layered [Cu{sub 2}(BTC)Cl(H{sub 2}O){sub 4}] (3). The weak interactions in 1 can be deconstructed to some degree in ion exchange by exploring the factors of divalent and trivalent metal species, metal concentration and soaking time, which are demonstrated by PXRD and N{sub 2} absorption. Cu{sup 2+} has the highest N{sub 2} adsorbance when soaking with 1, and 1 can keep structure stable when Cu{sup 2+} below 0.16 mol L{sup −1} and the soaking time within 24d. As Cu{sup 2+} beyond 0.16 mol L{sup −1} and the soaking time beyond 24d, the structure of compound 1 starts to transform with the crystal morphology from clear pale green to opaque blue. Ionothermal reactions of compound 1 with different Cu{sup 2+} amounts obtained Ni{sup 2+}-Cu{sup 2+} hetero complexes, whose PXRD patterns are similar to that of 3 and EDS indicates Cu{sup 2+}% increases with Cu{sup 2+} additions and close to 100% as Cu{sup 2+} being 1.6 mmol. It suggests that 3 is a controlled product and Cu{sup 2+} can transform discrete compound 1 into 2D compound 3. - Graphical abstract: Three compounds were synthesized through ionothermal reactions. The weak interactions in compound 1 can be deconstructed by ion exchange and discrete compound 1 can be transformed into layered compound 3. - Highlights: • Two discrete ring-like and one layered compounds were ionothermally synthesized. • Metal species, metal concentration and soaking time deconstruct the H-bondings in 1. • 1 can be transformed to 3 through ionothermal reaction, otherwise forbidden.

A Customizable Multimodality Imaging Compound That Relates External Landmarks to Internal Structures.

Science.gov (United States)

Semework, Mulugeta

2015-12-01

Numerous research and clinical interventions, such as targeting drug deliveries or surgeries and finding blood clots, abscesses, or lesions, require accurate localization of various body parts. Individual differences in anatomy make it hard to use typical stereotactic procedures that rely on external landmarks and standardized atlases. For instance, it is not unusual to incorrectly place a craniotomy in brain surgery. This project was thus performed to find a new and easy method to correctly establish the relationship between external landmarks and medical scans of internal organs, such as specific regions of the brain. This paper introduces an MRI, CT, and radiographically visible compound that can be applied to any surface and therefore provide an external reference point to an internal (eye-invisible) structure. Tested on nonhuman primates and isolated brain scans, this compound showed up with the same color in different scan types, making practical work possible. Conventional, and mostly of specific utility, products such as contrast agents were differentially colored or completely failed to show up and were not flexible. This compound can be customized to have different viscosities, colors, odors, and other characteristics. It can also be mixed with hardening materials such as acrylic for industrial or engineering uses, for example. Laparoscopy wands, electroencephalogram leads, and other equipment could also be embedded with or surrounded by the compound for ease in 3-dimensional visualizations. A pending U.S. patent endorses this invention. © 2015 by the Society of Nuclear Medicine and Molecular Imaging, Inc.

Compound grating structures in photonic crystals for resonant excitation of azobenzene

DEFF Research Database (Denmark)

Jahns, Sabrina; Kallweit, Christine; Adam, Jost

Photo-switchable molecules such as azobenzene are of high interest for “smart” surfaces. Such “smart” surfaces respond to external light excitation by changing their macroscopic properties. The absorbance of light on a single normal path through a layer of azobenzene immobilized on a surface......-difference time-domain (FDTD) calculations for determination of resonance positions and electric field strengths in compound grating structures. By superimposing two single-period gratings a photonic crystal can be designed supporting multiple guided mode resonances suitable to switch azobenzenes between...

First-principles study on the structure, elastic properties, hardness and electronic structure of TMB4 (TM=Cr, Re, Ru and Os) compounds

International Nuclear Information System (INIS)

Pan, Y.; Zheng, W.T.; Guan, W.M.; Zhang, K.H.; Fan, X.F.

2013-01-01

The structural formation, elastic properties, hardness and electronic structure of TMB 4 (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C 22 for these compounds is almost two times bigger than the C 11 and C 33 . The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 , and the Poisson's ratio and B/G ratio of TMB 4 follow the order of CrB 4 4 4 4 . The intrinsic hardness of CrB 4 and ReB 4 by LDA is bigger than 40 GPa. The high hardness of TMB 4 compounds is derived from the feature of B–B bonds cage and higher C 22 value. The B–B covalent bonds as bonds cage enhances the resistance to shear deformation and improve the hardness. We predict that the TMB 4 compounds with CrB 4 -type are the potential superhard materials. - Graphical abstract: The first-principles calculations show that the intrinsic hardness of CrB 4 and ReB 4 are bigger than 40 GPa, which are the potential superhard materials due to the B–B bonds cage structure. Display Omitted - Highlights: • The intrinsic hardness of CrB 4 and ReB 4 is bigger than 40 GPa. • The hardness of TMB 4 is calculated to be in a sequence of CrB 4 >ReB 4 >RuB 4 >OsB 4 . • The trend of hardness for TMB 4 is consistent with the variation of elastic modulus. • The C 22 value of TMB 4 is bigger than that of C 11 and C 33 . • The high hardness of TMB 4 is originated from the B–B bonds cage

Toxic effects on and structure-toxicity relationships of phenylpropanoids, terpenes, and related compounds in Aedes aegypti larvae.

Science.gov (United States)

Santos, Sandra R L; Silva, Viviane B; Melo, Manuela A; Barbosa, Juliana D F; Santos, Roseli L C; de Sousa, Damião P; Cavalcanti, Sócrates C H

2010-12-01

In the search for toxic compounds against Aedes aegypti L. (Diptera: Culicidae) larvae, a collection of commercially available aromatic and aliphatic diversely substituted compounds were selected and evaluated. p-Cymene exhibited the highest larvicidal potency LC₅₀ = 51 ppm, whereas 1,8-cineole exhibited the lowest activity value LC₅₀ = 1419 ppm. To aid future work on the search for larvicidal compounds, the structure-toxicity relationships of this collection have been evaluated. The presence of lipophilic groups results in an overall increase in potency. In general, the presence of hydroxyl groups resulted in less potent compounds. However, methylation of such hydroxyls led to an overall increase in potency. The most potent compounds showed comparably good larvicidal activity in A. aegypti larvae as other terpenes, which we assume to be the result of the increased lipophilicity.

Ion association in concentrated NaCl brines from ambient to supercritical conditions: results from classical molecular dynamics simulations

Directory of Open Access Journals (Sweden)

Collings Matthew D

2002-11-01

Full Text Available Highly concentrated NaCl brines are important geothermal fluids; chloride complexation of metals in such brines increases the solubility of minerals and plays a fundamental role in the genesis of hydrothermal ore deposits. There is experimental evidence that the molecular nature of the NaCl–water system changes over the pressure–temperature range of the Earth's crust. A transition of concentrated NaCl–H2O brines to a "hydrous molten salt" at high P and T has been argued to stabilize an aqueous fluid phase in the deep crust. In this work, we have done molecular dynamic simulations using classical potentials to determine the nature of concentrated (0.5–16 m NaCl–water mixtures under ambient (25°C, 1 bar, hydrothermal (325°C, 1 kbar and deep crustal (625°C, 15 kbar conditions. We used the well-established SPCE model for water together with the Smith and Dang Lennard-Jones potentials for the ions (J. Chem. Phys., 1994, 100, 3757. With increasing temperature at 1 kbar, the dielectric constant of water decreases to give extensive ion-association and the formation of polyatomic (NanClmn-m clusters in addition to simple NaCl ion pairs. Large polyatomic (NanClmn-m clusters resemble what would be expected in a hydrous NaCl melt in which water and NaCl were completely miscible. Although ion association decreases with pressure, temperatures of 625°C are not enough to overcome pressures of 15 kbar; consequently, there is still enhanced Na–Cl association in brines under deep crustal conditions.

WATER EXTRACT OF PURPLE SWEET POTATO TUBERS REDUCES BLOOD PRESSURE 0F HYPERTENSIVE RATS INDUCED BY NaCl

Directory of Open Access Journals (Sweden)

I MADE JAWI

2013-04-01

Full Text Available Compliance of hypertensive patients to take medication is one of many determinant factors to achieve successful treatment. Side effects and the expensive price of drugs are the causes of the incompliance of patients taking the medication. Utilization of herbal medicine is a new hope to resolve the issue. Purple sweet potato tuber is a plant part that expected has beneficial effect in lowering blood pressure because it contains anthocyanins which are antioxidants and can preserve endothelial function. To prove these hypothesis, a study was conducted with randomized control group pre and post-test design. The  study was done on 20 adult male Wistar rats that were divided into two groups of 10 rats.  Both groups of rats were made hypertensive by administering high doses of NaCl. Control group of rats given only NaCl alone for 14 days. Treatment group were given NaCl and water extract of purple sweet potato tuber with a dose of 4 cc per day for 14 days. Before treatment and during treatment, blood pressure were taken everyday with special sphygmomanometer. The results indicate a significant difference in blood pressure between the control group with treatment (P = 0.0001. In the treatment group, it was observed that there was a significant decrease in blood pressure compared to the control group (P=0.0001. From the results of this study, it can be concluded that administration of purple sweet potato tuber water extract may lower high blood pressure of rats induced by NaCl.

Effect of applied voltage and initial concentration to desalting NaCl solution using electrodialysis

International Nuclear Information System (INIS)

Boubakri, Ali; Gzara, Lassaad; Dhahbi, Mahmoud; Bouguecha, Salah

2009-01-01

The desalination process of electrodialysis is one of membrane separation that competes with reverse osmosis for desalination of brackish water and seawater. In this work water desalination using a laboratory electrodialysis was performed and evaluated to desalting aqueous solutions containing 5000, 10000 and 20000 mg/L NaCl at different applied potential (10, 15 and 20 V) and at a constant flow rate of 3 L/min. Nine electrodialysis runs were performed. The results showed that the increasing of applied potential and decreasing of NaCl concentration have an important effect to enhance the electrodialysis performance. The efficiencies of each experiment were evaluated as function of specific power consumption with the electrical energy consumed in electrodialysis stack. It was obtained that the specific power consumption increased when the salt concentration and applied voltage increased. A laboratory electrodialysis stack containing fifteen cation exchange membranes and fifteen anion exchange membranes of 0,716 m 2 total effective area was used.

2-(Substituted phenyl-3,4-dihydroisoquinolin-2-iums as Novel Antifungal Lead Compounds: Biological Evaluation and Structure-Activity Relationships

Directory of Open Access Journals (Sweden)

Xin-Juan Yang

2013-08-01

Full Text Available The title compounds are a class of structurally simple analogues of quaternary benzo[c]phenanthridine alkaloids (QBAs. In order to develop novel QBA-like antifungal drugs, in this study, 24 of the title compounds with various substituents on the N-phenyl ring were evaluated for bioactivity against seven phytopathogenic fungi using the mycelial growth rate method and their SAR discussed. Almost all the compounds showed definite activities in vitro against each of the test fungi at 50 μg/mL and a broad antifungal spectrum. In most cases, the mono-halogenated compounds 2–12 exhibited excellent activities superior to the QBAs sanguinarine and chelerythrine. Compound 8 possessed the strongest activities on each of the fungi with EC50 values of 8.88–19.88 µg/mL and a significant concentration-dependent relationship. The SAR is as follows: the N-phenyl group is a high sensitive structural moiety for the activity and the characteristics and position of substituents intensively influence the activity. Generally, electron-withdrawing substituents remarkably enhance the activity while electron-donating substituents cause a decrease of the activity. In most cases, ortha- and para-halogenated isomers were more active than the corresponding m-halogenated isomers. Thus, the title compounds emerged as promising lead compounds for the development of novel biomimetic antifungal agrochemicals. Compounds 8 and 2 should have great potential as new broad spectrum antifungal agents for plant protection.

New tetragonal derivatives of cubic NaZn13-type structure: RNi6Si6 compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

International Nuclear Information System (INIS)

Pani, M.; Manfrinetti, P.; Provino, A.; Yuan, Fang; Mozharivskyj, Y.; Morozkin, A.V.; Knotko, A.V.; Garshev, A.V.; Yapaskurt, V.O.; Isnard, O.

2014-01-01

Novel RNi 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi 6 Si 6 -type structure for R=Y, Sm, Gd–Yb (tP52, space group P4 ¯ b2N 117) that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi 6 Si 6 does not follow Curie–Weiss law. The DyNi 6 Si 6 shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ B /f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure and (Y, Sm, Gd–Yb) adopt the new YNi 6 Si 6 -type structure that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure. • The new (Y, Sm, Gd–Yb)Ni 6 Si 6 compounds adopt the new YNi 6 Si 6 -type structure. • TbNi 6 Si 6 has square modulated c-collinear antiferromagnetic ordering below ∼10 K

Effect of hydroxyl group position at imine structure on corrosion inhibition of mild steel in 0.5 m NaCl

Science.gov (United States)

Mohd, Yusairie; Dzolin, Syaidah Athirah; Bahron, Hadariah; Halim, Nurul Huda Abdul

2017-12-01

Corrosion is inherent for mild steel and it can be retarded through many approaches including electrodeposition of inert inhibitors in the form of organic molecules. Salicylideneaniline (L1) and 4-hydroxybenzalaniline (L2) were electrodeposited on mild steel using cyclic voltammetry (CV) using 0.1 M inhibitor concentration in 0.3 M NaOH. The scanning potential range for coating via CV was set from 0 - 2 V and back to 0 V for five cycles. A yellow film was observed covering the surface of the mild steel. The corrosion behavior of coated and uncoated mild steel was studied using Linear Polarization Resistance (LPR) in 0.5 M NaCl. Both coated mild steel specimens showed better corrosion resistance than the uncoated, with L1 providing a better inhibition protection with the inhibition efficiency of 80.51 %.

Electronic structure, magnetism and disorder in the Heusler compound Co2TiSn

International Nuclear Information System (INIS)

Kandpal, Hem Chandra; Ksenofontov, Vadim; Wojcik, Marek; Seshadri, Ram; Felser, Claudia

2007-01-01

Polycrystalline samples of the Heusler compound Co 2 TiSn have been prepared and studied using bulk techniques (x-ray diffraction and magnetization) as well as local probes ( 119 Sn Moessbauer spectroscopy and 59 Co nuclear magnetic resonance spectroscopy) in order to determine how disorder affects the half-metallic behaviour and also to establish the joint use of Moessbauer and NMR spectroscopies as a quantitative probe of local atom ordering in these compounds. Additionally, density functional electronic structure calculations on ordered and partially disordered Co 2 TiSn compounds have been carried out at a number of different levels of theory in order to simultaneously understand how the particular choice of DFT scheme as well as disorder affects the computed magnetization. Our studies suggest that a sample which seems well ordered by x-ray diffraction and magnetization measurements can possess up to 10% of antisite (Co/Ti) disordering. Computations similarly suggest that even 12.5% antisite Co/Ti disorder does not destroy the half-metallic character of this material. However, the use of an appropriate level of non-local DFT is crucial

Magnetic structure of RPdSn (R=Tb, Ho) single crystal compounds under strong magnetic field

International Nuclear Information System (INIS)

Andoh, Y.; Kurisu, M.; Nakamoto, G.; Tsutaoka, T.; Kawano, S.

2003-01-01

Rare earth compounds RTX, where R stands for rare earth elements, T for Ni, Pd or Rh, and X for Sn or Ge, crystallize to a rhombic ε-TiNiSi structure. Only rare earth elements R contribute to magnetic properties since T and X atoms are nonmagnetic. The competition between RKKY indirect interaction and large magnetic anisotropy generates many complicated magnetic phases. At a low temperature phase, complicated magnetisms such as meta-magnetism were observed in magnetization curves with many steps. In previous experiments dealing with RPdSn where R means Tb or Ho, some characteristics of magnetic properties of these compounds were deduced from magnetization measurements and neutron diffraction without external magnetic field. In this report, the change of magnetic scattering of neutron diffraction was studied under external magnetic fields in order to reveal the mechanism of the phase transformations of the compounds. The difference between TbPdSn and HoPdSn compounds was observed in magnetic field dependence of the wave vectors of the magnetic scattering. Two independent wave vectors in magnetic scattering existed in HoPdSn compound. (Y. Kazumata)

Electronic structure studies of ferro-pnictide superconductors and their parent compounds using angle-resolved photoemission spectroscopy (ARPES)

Energy Technology Data Exchange (ETDEWEB)

Setti, Thirupathaiah

2011-07-14

The discovery of high temperature superconductivity in the iron pnictide compound LaO{sub 1-x}F{sub x}FeAs with T{sub c} = 26 K as created enormous interest in the high-T{sub c} superconductor community. So far, four prototypes of crystal structures have been found in the Fe-pnictide family. All four show a structural deformation followed or accompanied by a magnetic transition from a high temperature paramagnetic conductor to a low temperature antiferromagnetic metal whose transition temperature T{sub N} varies between the compounds. Charge carrier doping, isovalent substitution of the As atoms or the application of pressure suppresses the antiferromagnetic spin density wave (SDW) order and leads to a superconducting phase. More recently high Tc superconductivity has been also detected in iron chalchogenides with similar normal state properties. Since superconductivity is instability of the normal state, the study of normal state electronic structure in comparison with superconducting state could reveal important information on the pairing mechanism. Therefore, it is most important to study the electronic structure of these new superconductors, i.e., to determine Fermi surfaces and band dispersions near the Fermi level at the high symmetry points in order to obtain a microscopic understanding of the superconducting properties. Using the technique angle-resolved photoemission spectroscopy (ARPES) one measures the electrons ejected from a sample when photons impinge on it. In this way one can map the Fermi surface which provides useful information regarding the physics behind the Fermi surface topology of high T{sub c} superconductors. Furthermore, this technique provides information on the band dispersion, the orbital character of the bands, the effective mass, the coupling to bosonic excitations, and the superconducting gap. This emphasizes the importance of studying the electronic structure of the newly discovered Fe-pnictides using ARPES. In this work we have

STRUCTURE IDENTIFICATION OF A TRIMER STILBENOID COMPOUND FROM STEM BARK Hopea nigra (DIPTEROCARPACEAE

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Sri Atun

2010-06-01

Full Text Available Bioactivity as antihephatotoxic directed fractionation of aceton extract from the stem bark of Hopea nigra (Dipterocarpaceae afforded a stilbenoid trimer, namely vaticanol G (1. The structure of this compound were elucidated based on physical and spectroscopic data (UV, IR, MS, 1H and 13C NMR 1D and 2D. Keywords: Vaticanol G; Hopea nigra; antihepatotoxic; Dipterocarpaceae.

Electronic structure and electric fields gradients of crystalline Sn(II) and Sn(IV) compounds

International Nuclear Information System (INIS)

Terra, J.; Guenzburger, D.

1991-01-01

The electronic structures of clusters representing crystalline compounds of Sn(II) and Sn(IV) were investigated, employing the first-principles Discrete Variational method and Local Density theory. Densities of states and related parameters were obtained and compared with experimental measurements and with results from band structure calculations. Effects of cluster size and of cluster truncated bonds are discussed. Electric field gradients at the Sn nucleus were calculated; results are analysed in terms of charge distribution and chemical bonding in the crystals. (author)

Tentative Identification of Volatile Flavor Compounds in Commercial Budu, a Malaysian Fish Sauce, Using GC-MS

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Yazid Abdul Manap

2012-05-01

Full Text Available Budu is a famous Malaysian fish sauce, usually used as seasoning and condiment in cooking. Budu is produced by mixing fish and salt at certain ratio followed by fermentation for six months in closed tanks. In this study, four commercial brands of Budu were analyzed for their chemical properties (pH, salt content and volatile compounds. The pH of Budu samples ranged from 4.50–4.92, while the salt (NaCl content ranged between 11.80% and 22.50% (w/v. For tentative identification of volatile flavor compounds in Budu, two GC columns have been used, DB-WAX and HP-5MS. A total of 44 volatile compounds have been detected and 16 were common for both columns. 3-Methyl-1-butanol, 2-methylbutanal, 3-methylbutanal, dimethyl disulfide, 3-(methylthio-propanal, 3-methylbutanoic acid and benzaldehye have been identified as the aroma-active compounds in Budu due to their lower threshold values.

Structure, production and properties of high-melting compounds and systems (hard materials and hard metals)

International Nuclear Information System (INIS)

Holleck, H.; Thuemmler, F.

1979-07-01

The report contains contributions by various authors to the research project on the production, structure, and physical properties of high-melting compounds and systems (hard metals and hard materials), in particular WC-, TaC-, and MoC-base materials. (GSCH) [de

Facile construction of structurally diverse thiazolidinedione-derived compounds via divergent stereoselective cascade organocatalysis and their biological exploratory studies.

Science.gov (United States)

Zhang, Yongqiang; Wang, Shengzheng; Wu, Shanchao; Zhu, Shiping; Dong, Guoqiang; Miao, Zhenyuan; Yao, Jianzhong; Zhang, Wannian; Sheng, Chunquan; Wang, Wei

2013-06-10

In this article, we present a new approach by merging two powerful synthetic tactics, divergent synthesis and cascade organocatalysis, to create a divergent cascade organocatalysis strategy for the facile construction of new "privileged" substructure-based DOS (pDOS) library. As demonstrated, notably 5 distinct molecular architectures are produced facilely from readily available simple synthons thiazolidinedione and its analogues and α,β-unsaturated aldehydes in 1-3 steps with the powerful strategy. The beauty of the chemistry is highlighted by the efficient formation of structurally new and diverse products from structurally close reactants under the similar reaction conditions. Notably, structurally diverse spiro-thiazolidinediones and -rhodanines are produced from organocatalytic enantioselective 3-component Michael-Michael-aldol cascade reactions of respective thiazolidinediones and rhodanines with enals. Nevertheless, under the similar reaction conditions, reactions of isorhodanine via a Michael-cyclization cascade lead to structurally different fused thiopyranoid scaffolds. This strategy significantly minimizes time- and cost-consuming synthetic works. Furthermore, these molecules possess high structural complexity and functional, stereochemical, and skeletal diversity with similarity to natural scaffolds. In the preliminary biological studies of these molecules, compounds 4f, 8a, and 10a exhibit inhibitory activity against the human breast cancer cells, while compounds 8a, 9a, and 9b display good antifungal activities against Candida albicans and Cryptococcus neoformans. Notably, their structures are different from clinically used triazole antifungal drugs. Therefore, they could serve as good lead compounds for the development of new generation of antifungal agents.

Structure and Hyperfine Interactions in Aurivillius Bi9Ti3Fe5O27 Conventionally Sintered Compound

International Nuclear Information System (INIS)

Mazurek, M.; Lisinska-Czekaj, A.; Surowiec, Z.; Jartych, E.; Czekaj, D.

2011-01-01

The structure and hyperfine interactions in the Bi 9 Ti 3 Fe 5 O 27 Aurivillius compound were studied using X-ray diffraction and Moessbauer spectroscopy. Samples were prepared by the conventional solid-state sintering method at various temperatures. An X-ray diffraction analysis proved that the sintered compounds formed single phases at temperature above 993 K. Moessbauer measurements have been carried out at room and liquid nitrogen temperatures. Room-temperature Moessbauer spectrum of the Bi 9 Ti 3 Fe 5 O 27 compound confirmed its paramagnetic properties. However, low temperature measurements revealed the additional paramagnetic phase besides the antiferromagnetic one. (authors)

Simulation of NaCl and KCl mass transfer during salting of Prato cheese in brine with agitation: a numerical solution

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E. Bona

2007-09-01

Full Text Available The association of dietary NaCl with arterial hypertension has led to a reduction in the levels of this salt in cheeses. For salting, KCl has been used as a partial substitute for NaCl, which cannot be completely substituted without affecting product acceptability. In this study a sensorially adequate saline solution (NaCl/KCl was simultaneously diffused during salting of Prato cheese in brine with agitation. The simultaneous multicomponent diffusion during the process was modeled with Fick’s second generalized law. The system of partial differential equations formed was solved by the finite element method (FEM. In the experimental data concentration the deviation for NaCl was of 7.3% and for KCl of 5.4%, both of which were considered acceptable. The simulation of salt diffusion will allow control and modulation of salt content in Prato cheese, permitting the prediction of final content from initial conditions.

From crystal to compound: structure-based antimalarial drug discovery.

Science.gov (United States)

Drinkwater, Nyssa; McGowan, Sheena

2014-08-01

Despite a century of control and eradication campaigns, malaria remains one of the world's most devastating diseases. Our once-powerful therapeutic weapons are losing the war against the Plasmodium parasite, whose ability to rapidly develop and spread drug resistance hamper past and present malaria-control efforts. Finding new and effective treatments for malaria is now a top global health priority, fuelling an increase in funding and promoting open-source collaborations between researchers and pharmaceutical consortia around the world. The result of this is rapid advances in drug discovery approaches and technologies, with three major methods for antimalarial drug development emerging: (i) chemistry-based, (ii) target-based, and (iii) cell-based. Common to all three of these approaches is the unique ability of structural biology to inform and accelerate drug development. Where possible, SBDD (structure-based drug discovery) is a foundation for antimalarial drug development programmes, and has been invaluable to the development of a number of current pre-clinical and clinical candidates. However, as we expand our understanding of the malarial life cycle and mechanisms of resistance development, SBDD as a field must continue to evolve in order to develop compounds that adhere to the ideal characteristics for novel antimalarial therapeutics and to avoid high attrition rates pre- and post-clinic. In the present review, we aim to examine the contribution that SBDD has made to current antimalarial drug development efforts, covering hit discovery to lead optimization and prevention of parasite resistance. Finally, the potential for structural biology, particularly high-throughput structural genomics programmes, to identify future targets for drug discovery are discussed.

Enhanced oxidative stress in the jasmonic acid-deficient tomato mutant def-1 exposed to NaCl stress.

Science.gov (United States)

Abouelsaad, Ibrahim; Renault, Sylvie

2018-04-21

Jasmonic acid (JA) has been mostly studied in responses to biotic stresses, such as herbivore attack and pathogenic infection. More recently, the involvement of JA in abiotic stresses including salinity was highlighted; yet, its role in salt stress remained unclear. In the current study, we compared the physiological and biochemical responses of wild-type (WT) tomato (Solanum lycopersicum) cv Castlemart and its JA-deficient mutant defenseless-1 (def-1) under salt stress to investigate the role of JA. Plant growth, photosynthetic pigment content, ion accumulation, oxidative stress-related parameters, proline accumulation and total phenolic compounds, in addition to both enzymatic and non-enzymatic antioxidant activities, were measured in both genotypes after 14 days of 100 mM NaCl treatment. Although we observed in both genotypes similar growth pattern and sodium, calcium and potassium levels in leaves under salt stress, def-1 plants exhibited a more pronounced decrease of nitrogen content in both leaves and roots and a slightly higher level of sodium in roots compared to WT plants. In addition, def-1 plants exposed to salt stress showed reactive oxygen species (ROS)-associated injury phenotypes. These oxidative stress symptoms in def-1 were associated with lower activity of both enzymatic antioxidants and non-enzymatic antioxidants. Furthermore, the levels of the non-enzymatic ROS scavengers proline and total phenolic compounds increased in both genotypes exposed to salt stress, with a higher amount of proline in the WT plants. Overall the results of this study suggest that endogenous JA mainly enhanced tomato salt tolerance by maintaining ROS homeostasis. Copyright © 2018 Elsevier GmbH. All rights reserved.

Interactions between radionuclides and organic colloids. Structure and reactivity of humic compounds; Interactions entre radionucleides et colloides organiques. Structure et reactivite des substances humiques

Energy Technology Data Exchange (ETDEWEB)

Plancque, G

2001-09-01

Humic compounds are the main organic colloids present in natural waters. These compounds can significantly modify the speciation of metals and control their properties, like migration, toxicity or bio-availability. It is thus important to study their speciation in conditions representative to those encountered in the natural environment. The aim of this work is to analyze the reactivity of these humic compounds. Two spectroscopic techniques have been used: the time-resolution laser spectro-fluorimetry, limited to the study of fluorescent elements, and the electro-spray source mass spectroscopy which requires the development of specific protocols for all elements of the periodic classification system. Europium, a fluorescent element analogue to trivalent actinides, has been chosen as test-metal for the intercomparison of both spectroscopic techniques. The first technique has permitted to determine the inorganic and organic speciation (spectra and lifetime of europium hydroxides and carbonates, and constants of interaction with humic acids, respectively). The limitations of this technique in the study of inorganic speciation has been evidenced. Humic compounds have a badly defined structure. The use of high-resolution mass spectroscopy has permitted to propose in a direct and experimental way, a molecular structure of aquatic fulvic acids in agreement with their known physico-chemical properties. (J.S.)

Characterization of the Key Aroma Compounds in Proso Millet Wine Using Headspace Solid-Phase Microextraction and Gas Chromatography-Mass Spectrometry

Directory of Open Access Journals (Sweden)

Jingke Liu

2018-02-01

Full Text Available The volatile compounds in proso millet wine were extracted by headspace solid-phase microextraction (85 μm polyacrylate (PA, 100 μm polydimethylsiloxane (PDMS, 75 μm Carboxen (CAR/PDMS, and 50/30 μm divinylbenzene (DVB/CAR/PDMS fibers, and analyzed using gas chromatography-mass spectrometry; the odor characteristics and intensities were analyzed by the odor activity value (OAV. Different sample preparation factors were used to optimize this method: sample amount, extraction time, extraction temperature, and content of NaCl. A total of 64 volatile compounds were identified from the wine sample, including 14 esters, seven alcohols, five aldehydes, five ketones, 12 benzene derivatives, 12 hydrocarbons, two terpenes, three phenols, two acids, and two heterocycles. Ethyl benzeneacetate, phenylethyl alcohol, and benzaldehyde were the main volatile compounds found in the samples. According to their OAVs, 14 volatile compounds were determined to be odor-active compounds (OAV > 1, and benzaldehyde, benzeneacetaldehyde, 1-methyl-naphthalene, 2-methyl-naphthalene, and biphenyl were the prominent odor-active compounds (OAV > 50, having a high OAV. Principal component analysis (PCA showed the difference of distribution of the 64 volatile compounds and 14 odor-active compounds with four solid-phase microextraction (SPME fibers.

Syntheses and structures of three f-element selenite/hydroselenite compounds

International Nuclear Information System (INIS)

Burns, Wendy L.; Ibers, James A.

2009-01-01

The selenite/hydroselenite compounds Ce(SeO 3 )(HSeO 3 ), Tb(SeO 3 )(HSeO 3 ).2H 2 O, and Cs[U(SeO 3 )(HSeO 3 )].3H 2 O were synthesized by hydrothermal means at 453 K from the reaction of CeO 2 or Tb 4 O 7 or UO 2 with SeO 2 and CsCl (as a mineralizer). Ce(SeO 3 )(HSeO 3 ) crystallizes in the non-centrosymmetric orthorhombic space group Pca2 1 . The structure comprises a two-dimensional network of interconnected CeO 10 bicapped distorted square antiprisms and SeO 3 trigonal pyramids. Tb(SeO 3 )(HSeO 3 ).2H 2 O crystallizes in the non-centrosymmetric orthorhombic space group P2 1 2 1 2 1 . The structure features a two-dimensional layer of interconnected TbO 8 distorted square antiprisms and SeO 3 trigonal pyramids. Cs[U(SeO 3 )(HSeO 3 )].3H 2 O crystallizes in the centrosymmetric monoclinic space group P2 1 /n. The structure consists of two-dimensional layers of interconnected UO 7 pentagonal bipyramids and SeO 3 trigonal pyramids. The layers in all three structures are held together by hydrogen-bonding networks. - Graphical abstract: Structure of Ce[U(SeO 3 )(HSeO 3 )].3H 2 O (Cs, purple; U, black; Se, blue; O, red; O w , green; H, gray).

Structural and electronic properties of the V-V compounds isoelectronic to GaN and isostructural to gray arsenic

Science.gov (United States)

Yang, Zhao; Han, Dan; Chen, Guohong; Chen, Shiyou

2018-03-01

The III-V binary compound semiconductors such as GaN, GaP, InN and InP have extensive applications in various optoelectronic, microwave and power-electronic devices. Using first-principles calculation, we systematically studied the structural and electronic properties of the V-V binary compounds (BiN, BiP, SbN and SbP) that are isoelectronic to GaN, GaP, InN and InP if Bi and Sb are in the +3 valence state. Interestingly, we found that the ground-state structures of BiP, SbN and SbP have the R-3m symmetry and are isostructural to the layered structure of gray arsenic, whereas BiN prefers a different ground-state structure with the C2 symmetry. Electronic structure calculations showed that the bulk BiN is a narrow bandgap semiconductor for its bandgap is about 0.2 eV. In contrast, BiP, SbN and SbP are metallic. The layered ground-state structure of the V-V binary compounds motivates us to study the electronic properties of their few-layer structures. As the structure becomes monolayer, their bandgaps increase significantly and are all in the range from about 1 eV to 1.7 eV, which are comparative to the bandgap of the monolayer gray arsenic. The monolayer BiP, SbN and SbP have indirect bandgaps, and they show a semiconductor-metal transition as the number of layers increase. Interestingly, the monolayer BiP has the largest splitting (350 meV) of the CBM valley, and thus may have potential application in novel spintronics and valleytronics devices.

Theoretical analysis of the structural phase transformation from B3 to B1 in BeO under high pressure

Science.gov (United States)

Jain, Arvind; Verma, Saligram; Nagarch, R. K.; Shah, S.; Kaurav, Netram

2018-05-01

We have performed the phase transformation and elastic properties of BeO at high pressure by formulating effective interionic interaction potential. The elastic constants, including the long-range Coulomb and van der Waals (vdW) interactions and the short-range repulsive interaction of up to second-neighbor ions within the Hafemeister and Flygare approach, are derived. Assuming that both the ions are polarizable, we employed the Slater-Kirkwood variational method to estimate the vdW coefficients, a structural phase transition (Pt) from ZnS structure (B3) to NaCl structure (B1) at 108 GPa has been predicted for BeO. The estimated value of the phase transition pressure (Pt) and the magnitude of the discontinuity in volume at the transition pressure are consistent as compared to the theoretical data. The variations of elastic constants with pressure follow a systematic trend identical to that observed in others compounds of ZnS type structure family.

Demonstration of molecular beam epitaxy and a semiconducting band structure for I-Mn-V compounds

International Nuclear Information System (INIS)

Jungwirth, T.; Novak, V.; Cukr, M.; Zemek, J.; Marti, X.; Horodyska, P.; Nemec, P.; Holy, V.; Maca, F.; Shick, A. B.; Masek, J.; Kuzel, P.; Nemec, I.; Gallagher, B. L.; Campion, R. P.; Foxon, C. T.; Wunderlich, J.

2011-01-01

Our ab initio theory calculations predict a semiconducting band structure of I-Mn-V compounds. We demonstrate on LiMnAs that high-quality materials with group-I alkali metals in the crystal structure can be grown by molecular beam epitaxy. Optical measurements on the LiMnAs epilayers are consistent with the theoretical electronic structure. Our calculations also reproduce earlier reports of high antiferromagnetic ordering temperature and predict large, spin-orbit-coupling-induced magnetic anisotropy effects. We propose a strategy for employing antiferromagnetic semiconductors in high-temperature semiconductor spintronics.

Liquid Scintillation counting Standardization of 22 NaCl by the CIEMAT/NIST method

International Nuclear Information System (INIS)

Rodriguez Barquero, L.; Grau Carles, A.; Grau Malonda, A.

1995-09-01

We describe a procedure for preparing a stable solution of ''22 NaCl for liquid scintillation counting and its counting stability and spectral evolution in Insta-Gel''R is studied. The solution has been standardised in terms of activity concentration by the CIEMAT/NIST method with discrepancies between experimental and computed efficiencies lower than 0.4/% and an overall uncertainty of 0.35%

A thermoluminescence study of Z2-centres in terbium-doped NaCl crystals

International Nuclear Information System (INIS)

Reddy, K.N.; Ahmed, I.M.; Pandaraiah, N.; Rao, U.V.S.; Babu, V.H.

1983-01-01

Thermoluminescence (TL), optical absorption are used to correlate thermal annealing of Z 2 -centres with TL peak occurring around 110 0 C in terbium-doped NaCl crystals. The TL glow peak occurring around 190 0 C is attributed to the thermal annealing of F-centres. The thermal activation parameters are calculated for both Z 2 - and F-centre peaks. (author)

Synthesis and crystal structure of new K and Rb selenido/tellurido ferrate cluster compounds

Energy Technology Data Exchange (ETDEWEB)

Stueble, Pirmin; Berroth, Angela; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

2016-08-01

In the course of a systematic study of alkali iron chalcogenido salts containing clusters [Fe{sub 4}Q{sub 8}] a series of new mixed-valent potassium and rubidium selenido and tellurido ferrates(II/III) was synthesized by carefully heating the pure elements enclosed in sample tubes under an argon atmosphere up to maximum temperatures of 800-900 C. Their crystal structures have been determined by means of single crystal X-ray diffraction. The mixed-valent Fe{sup II/III} tellurido ferrates A{sub 7}[Fe{sub 4}Te{sub 8}] form three different structure types. All structures contain tetramers of four edge sharing [FeTe{sub 4}] tetrahedra, which are connected by common edges to form only slightly distorted tetrahedral [Fe{sub 4}Te{sub 8}]{sup 7-} anions ('stella quadrangula') with a [Fe{sub 4}Te{sub 4}] cubane core. In all cases, these anions are surrounded by 26 alkali cations, which are located at the eight corners and the midpoints of the six faces and 12 edges of a cube. The three crystal structures can thus be described by three different packings of cuboid moieties: The monoclinic rubidium compound Rb{sub 7}[Fe{sub 4}Te{sub 8}] (space group C2/c, a = 2000.16(7), b = 897.79(3), c = 1768.12(6) pm, β = 117.4995(10) , Z = 4, R1 = 0.0296) is isotypic to the known cesium tellurido and sulfido ferrates Cs{sub 7}[Fe{sub 4}(S/Te){sub 8}]. Depending on the temperature, K{sub 7}[Fe{sub 4}Te{sub 8}] forms two different but closely related new structure types: The tetragonal r.t. modification (space group P4{sub 2}/nmc, a = 1222.25(14), c = 872.1(2) pm, Z = 2, R1 = 0.0583) crystallizes in a supergroup of the orthorhombic l.t. (100 K) form (space group Pbcn, a = 1715.5, b = 866.76(3), c = 1715.50(7) pm, Z = 4, R1 = 0.0160). In all structures, the cluster centered cubes are stacked to form columns along the short (∼ 870 pm) axis. These columns are themselves densely packed with 4 (both K compounds) and 6 (A = Rb) adjacent face-sharing columns. According to these

Compound toxicity screening and structure-activity relationship modeling in Escherichia coli.

Science.gov (United States)

Planson, Anne-Gaëlle; Carbonell, Pablo; Paillard, Elodie; Pollet, Nicolas; Faulon, Jean-Loup

2012-03-01

Synthetic biology and metabolic engineering are used to develop new strategies for producing valuable compounds ranging from therapeutics to biofuels in engineered microorganisms. When developing methods for high-titer production cells, toxicity is an important element to consider. Indeed the production rate can be limited due to toxic intermediates or accumulation of byproducts of the heterologous biosynthetic pathway of interest. Conversely, highly toxic molecules are desired when designing antimicrobials. Compound toxicity in bacteria plays a major role in metabolic engineering as well as in the development of new antibacterial agents. Here, we screened a diversified chemical library of 166 compounds for toxicity in Escherichia coli. The dataset was built using a clustering algorithm maximizing the chemical diversity in the library. The resulting assay data was used to develop a toxicity predictor that we used to assess the toxicity of metabolites throughout the metabolome. This new tool for predicting toxicity can thus be used for fine-tuning heterologous expression and can be integrated in a computational-framework for metabolic pathway design. Many structure-activity relationship tools have been developed for toxicology studies in eukaryotes [Valerio (2009), Toxicol Appl Pharmacol, 241(3): 356-370], however, to the best of our knowledge we present here the first E. coli toxicity prediction web server based on QSAR models (EcoliTox server: http://www.issb.genopole.fr/∼faulon/EcoliTox.php). Copyright © 2011 Wiley Periodicals, Inc.

Application of the crystalline structure determination method by X-ray diffraction to natural products and organic compounds

International Nuclear Information System (INIS)

Vencato, I.

1984-01-01

The structures of two natural compounds, a synthetic phosphate and a copper complexe were determined and the structure of another copper complex was refined. The reflection intensities were measured with a CAD-4 automatic diffractometer. The structures were solved by direct methods using either MULTAN-80 or the Patterson function and were refined by the least squares method, with a full matrix. (E.G.) [pt

Variables affecting the acceptability of radappertized ground beef products. Effects of food grade phosphates, NaCl, fat level, and grinding methods

International Nuclear Information System (INIS)

Cohen, J.S.; Shults, G.W.; Mason, V.C.; Wierbicki, E.

1977-01-01

A series of experiments was conducted to determine the effect of different variables on the quality of an irradiated ground beef product. Factors studied included: different food-grade phosphates; NaCl content; fat content; and size of grind. The influence of these variables on the cooking loss (moisture retention), shear press values and sensory scores was studied. The addition of phosphates and NaCl was desirable in controlling cooking losses. The most effective phosphate was tetrasodium pyrophosphate. The addition of NaCl decreased the shear press force required to penetrate the beef patty, i.e., it tenderized the product. Phosphate addition did not affect the shear press force. Increased fat content increased the cooking losses, but did not affect the shear press force. Irradiation with sterilizing doses had a marked effect on decreasing the shear press force

Monte Carlo determination of heteroepitaxial misfit structures

DEFF Research Database (Denmark)

Baker, J.; Lindgård, Per-Anker

1996-01-01

We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison...

Compounds with magnetoplumbite or SLNA type structure as materials for nuclear waste immobilization

International Nuclear Information System (INIS)

Thery, J.; Vivien, D.; Lejus, A.M.; Collongues, R.

1985-01-01

Magnetoplumbite-like structure, and related phases (sodium-lanthanide aluminates: SLNA) are able to accommodate a wide range of elements with various charges and ionic radii. The available coordinences are 4, 5 or 6 for the small cations and 9 or 12 for the large ones. This kind of compounds, which in addition present good chemical inertia, could possibly be used for the immobilization of nuclear waste [fr

The electronic structure of the metastable layer compound 1T-CrSe2

NARCIS (Netherlands)

Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.; vanBruggen, C.F.; deGroot, R.A.

1997-01-01

The electronic structure of the metastable compound 1T-CrSe2 (a = 3.399 Å, c = 5.911 Å, space group P_3m1) was calculated with and without spin polarization using the LSW method. The energy is 0.29 eV/mol CrSe2 lower for the spin-polarized calculation. The total magnetic moment of +2.44 μB on Cr

Structural analysis of protein-ligand interactions: the binding of endogenous compounds and of synthetic drugs.

Science.gov (United States)

Gallina, Anna M; Bork, Peer; Bordo, Domenico

2014-02-01

The large number of macromolecular structures deposited with the Protein Data Bank (PDB) describing complexes between proteins and either physiological compounds or synthetic drugs made it possible a systematic analysis of the interactions occurring between proteins and their ligands. In this work, the binding pockets of about 4000 PDB protein-ligand complexes were investigated and amino acid and interaction types were analyzed. The residues observed with lowest frequency in protein sequences, Trp, His, Met, Tyr, and Phe, turned out to be the most abundant in binding pockets. Significant differences between drug-like and physiological compounds were found. On average, physiological compounds establish with respect to drugs about twice as many hydrogen bonds with protein atoms, whereas drugs rely more on hydrophobic interactions to establish target selectivity. The large number of PDB structures describing homologous proteins in complex with the same ligand made it possible to analyze the conservation of binding pocket residues among homologous protein structures bound to the same ligand, showing that Gly, Glu, Arg, Asp, His, and Thr are more conserved than other amino acids. Also in the cases in which the same ligand is bound to unrelated proteins, the binding pockets showed significant conservation in the residue types. In this case, the probability of co-occurrence of the same amino acid type in the binding pockets could be up to thirteen times higher than that expected on a random basis. The trends identified in this study may provide an useful guideline in the process of drug design and lead optimization. Copyright © 2014 John Wiley & Sons, Ltd.

Syntheses, structural variants and characterization of AInM′S{sub 4} (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange reactions of layered NaInSnS{sub 4} and KInSnS{sub 4} compounds

Energy Technology Data Exchange (ETDEWEB)

Yohannan, Jinu P.; Vidyasagar, Kanamaluru, E-mail: kvsagar@iitm.ac.in

2016-06-15

Ten AInM′S{sub 4} (A=alkali metals, Tl; M′= Ge, Sn) compounds with diverse structure types have been synthesized and characterized by single crystal and powder X-ray diffraction and a variety of spectroscopic methods. They are wide band gap semiconductors. KInGeS{sub 4}(1-β), RbInGeS{sub 4}(2), CsInGeS{sub 4}(3-β), TlInGeS{sub 4}(4-β), RbInSnS{sub 4}(8-β) and CsInSnS{sub 4}(9) compounds with three-dimensional BaGa{sub 2}S{sub 4} structure and CsInGeS{sub 4}(3-α) and TlInGeS{sub 4}(4-α) compounds with a layered TlInSiS{sub 4} structure have tetrahedral [InM′S{sub 4}]{sup −} frameworks. On the other hand, LiInSnS{sub 4}(5) with spinel structure and NaInSnS{sub 4}(6), KInSnS{sub 4}(7), RbInSnS{sub 4}(8-α) and TlInSnS{sub 4}(10) compounds with layered structure have octahedral [InM′S{sub 4}]{sup −} frameworks. NaInSnS{sub 4}(6) and KInSnS{sub 4}(7) compounds undergo facile topotactic ion-exchange, at room temperature, with various mono-, di- and tri-valent cations in aqueous medium to give rise to metastable layered phases. - Graphical abstract: NaInSnS{sub 4} and KInSnS{sub 4} compounds undergo, in aqueous medium at room temperature, facile topotactic ion-exchange with mono, di and trivalent cations. Display Omitted - Highlights: • Ten AInM′S{sub 4} compounds with diverse structure types were synthesized. • They are wide band gap semiconductors. • NaInSnS{sub 4} and KInSnS{sub 4} compounds undergo facile topotactic ion-exchange at room temperature.

p53-independent structure-activity relationships of 3-ring mesogenic compounds' activity as cytotoxic effects against human non-small cell lung cancer lines.

Science.gov (United States)

Fukushi, Saori; Yoshino, Hironori; Yoshizawa, Atsushi; Kashiwakura, Ikuo

2016-07-25

We recently demonstrated the cytotoxicity of liquid crystal precursors (hereafter referred to as "mesogenic compounds") in the human non-small cell lung cancer (NSCLC) cell line A549 which carry wild-type p53. p53 mutations are observed in 50 % of NSCLC and contribute to their resistance to chemotherapy. To develop more effective and cancer-specific agents, in this study, we investigated the structure-activity relationships of mesogenic compounds with cytotoxic effects against multiple NSCLC cells. The pharmacological effects of mesogenic compounds were examined in human NSCLC cells (A549, LU99, EBC-1, and H1299) and normal WI-38 human fibroblast. Analyses of the cell cycle, cell-death induction, and capsases expression were performed. The 3-ring compounds possessing terminal alkyl and hydroxyl groups (compounds C1-C5) showed cytotoxicity in NSCLC cells regardless of the p53 status. The compounds C1 and C3, which possess a pyrimidine at the center of the core, induced G2/M arrest, while the compounds without a pyrimidine (C2, C4, and C5) caused G1 arrest; all compounds produced caspase-mediated cell death. These events occurred in a p53-independent manner. Furthermore, it was suggested that compounds induced cell death through p53-independent DNA damage-signaling pathway. Compounds C2, C4, and C5 did not show strong cytotoxicity in WI-38 cells, whereas C1 and C3 did. However, the cytotoxicity of compound C1 against WI-38 cells was improved by modulating the terminal alkyl chain lengths of the compound. We showed the p53-indepdent structure-activity relationships of mesogenic compounds related to the cytotoxic effects. These structure-activity relationships will be helpful in the development of more effective and cancer-specific agents.

Interactions of the Calcite {10.4} Surface with Organic Compounds: Structure and Behaviour at Mineral – Organic Interfaces

DEFF Research Database (Denmark)

Hakim, S. S.; Olsson, M. H. M.; Sørensen, H. O.

2017-01-01

The structure and the strength of organic compound adsorption on mineral surfaces are of interest for a number of industrial and environmental applications, oil recovery, CO2 storage and contamination remediation. Biomineralised calcite plays an essential role in the function of many organisms...... that control crystal growth with organic macromolecules. Carbonate rocks, composed almost exclusively of calcite, host drinking water aquifers and oil reservoirs. In this study, we examined the ordering behaviour of several organic compounds and the thickness of the adsorbed layers formed on calcite {10...... monolayers. The results of this work indicate that adhered organic compounds from the surrounding environment can affect the surface behaviour, depending on properties of the organic compound....

Oxygen-rich Mass Loss with a Pinch of Salt: NaCl in the Circumstellar Gas of IK Tauri and VY Canis Majoris

Science.gov (United States)

Milam, S. N.; Apponi, A. J.; Woolf, N. J.; Ziurys, L. M.

2007-10-01

The NaCl molecule has been observed in the circumstellar envelopes of VY Canis Majoris (VY CMa) and IK Tauri (IK Tau)-the first identifications of a metal refractory in oxygen-rich shells of evolved stars. Five rotational transitions of NaCl at 1 and 2 mm were detected toward VY CMa and three 1 mm lines were observed toward IK Tau, using the telescopes of the Arizona Radio Observatory. In both objects, the line widths of the NaCl profiles were extremely narrow relative to those of other molecules, indicating that sodium chloride has not reached the terminal outflow velocity in either star, likely a result of early condensation onto grains. Modeling the observed spectra suggests abundances, relative to H2, of f~5×10-9 in VY CMa and f~4×10-9 in IK Tau, with source sizes of 0.5" and 0.3", respectively. The extent of these sources is consistent with the size of the dust acceleration zones in both stars. NaCl therefore appears to be at least as abundant in O-rich shells as compared to C-rich envelopes, where f~(0.2-2)×10-9, although it appears to condense out earlier in the O-rich case. Chemical equilibrium calculations indicate that NaCl is the major carrier of sodium at T~1100 K for oxygen-rich stars, with predicted fractional abundances in good agreement with the observations. These measurements suggest that crystalline salt may be an important condensate for sodium in both C- and O-rich circumstellar shells.

Global transcriptome profiling of Salicornia europaea L. shoots under NaCl treatment.

Science.gov (United States)

Ma, Jinbiao; Zhang, Meiru; Xiao, Xinlong; You, Jinjin; Wang, Junru; Wang, Tao; Yao, Yinan; Tian, Changyan

2013-01-01

Soil salinity is a major abiotic stress that limits agriculture productivity worldwide. Salicornia europaea is well adapted to extreme saline environments with more than 1,000 mM NaCl in the soil, so it could serve as an important model species for studying halophilic mechanisms in euhalophytes. To obtain insights into the molecular basis of salt tolerance, we present here the first extensive transcriptome analysis of this species using the Illumina HiSeq™ 2000. A total of 41 and 39 million clean reads from the salt-treated (Se200S) and salt-free (SeCKS) tissues of S. europaea shoots were obtained, and de novo assembly produced 97,865 and 101,751 unigenes, respectively. Upon further assembly with EST data from both Se200S and SeCKS, 109,712 high-quality non-redundant unigenes were generated with a mean unigene size of 639 bp. Additionally, a total of 3,979 differentially expressed genes (DEGs) were detected between the Se200S and SeCKS libraries, with 348 unigenes solely expressed in Se200S and 460 unigenes solely expressed in SeCKS. Furthermore, we identified a large number of genes that are involved in ion homeostasis and osmotic adjustment, including cation transporters and proteins for the synthesis of low-molecular compounds. All unigenes were functionally annotated within the COG, GO and KEGG pathways, and 10 genes were validated by qRT-PCR. Our data contains the extensive sequencing and gene-annotation analysis of S. europaea. This genetic knowledge will be very useful for future studies on the molecular adaptation to abiotic stress in euhalophytes and will facilitate the genetic manipulation of other economically important crops.

Crystal Structure of a Plant Multidrug and Toxic Compound Extrusion Family Protein.

Science.gov (United States)

Tanaka, Yoshiki; Iwaki, Shigehiro; Tsukazaki, Tomoya

2017-09-05

The multidrug and toxic compound extrusion (MATE) family of proteins consists of transporters responsible for multidrug resistance in prokaryotes. In plants, a number of MATE proteins were identified by recent genomic and functional studies, which imply that the proteins have substrate-specific transport functions instead of multidrug extrusion. The three-dimensional structure of eukaryotic MATE proteins, including those of plants, has not been reported, preventing a better understanding of the molecular mechanism of these proteins. Here, we describe the crystal structure of a MATE protein from the plant Camelina sativa at 2.9 Å resolution. Two sets of six transmembrane α helices, assembled pseudo-symmetrically, possess a negatively charged internal pocket with an outward-facing shape. The crystal structure provides insight into the diversity of plant MATE proteins and their substrate recognition and transport through the membrane. Copyright © 2017 Elsevier Ltd. All rights reserved.

Effect of Nitrooxy Compounds with Different Molecular Structures on the Rumen Methanogenesis, Metabolic Profile, and Methanogenic Community.

Science.gov (United States)

Jin, Wei; Meng, Zhenxiang; Wang, Jing; Cheng, Yanfen; Zhu, Weiyun

2017-08-01

Rumen in vitro fermentation was used to evaluate the capacity of nitrooxy compounds to mitigate rumen methane production. The following three nitrooxy compounds, each with different molecular structures, were evaluated: 2,2-dimethyl-3-(nitrooxy) propanoic (DNP), N-[2-(Nitrooxy)ethyl]-3-pyridinecarboxamide (NPD), and nitroglycerin (NG). All three compounds substantially decreased the total gas production, methane production, and the acetate:propionate ratio, while increasing hydrogen production. The growth of methanogens was specifically inhibited by all three compounds, without affecting the abundance of bacteria, anaerobic fungi, or protozoa. However, inhibition of methanogenesis required a much higher dose of DNP when compared to NPD or NG. Further investigations were conducted on NG to determine its effects on the methanogenic community. NG reduced the relative abundance of Methanomassiliicoccales, while increasing the relative abundance of Methanobrevibacter and Methanosphaera. Overall, the results suggested that all three of these nitrooxy compounds could specifically inhibit rumen methanogenesis, but NPD and NG were much more efficient than DNP at rumen methane mitigation.

Dependence of the extraction capacity of neutral bidentate organophosphorus compounds on their structure: a quantum chemical study

International Nuclear Information System (INIS)

Sudarushkin, S.K.; Morgalyuk, V.P.; Tananaev, I.G.; Gribov, L.A.; Myasoedov, B.F.

2006-01-01

Correlations between the extraction capacities and molecular structures of organic phosphorus compounds (reagents for extraction of transplutonium elements from spent nuclear fuel) were studied using a quantum chemical approach. The results of calculations are in qualitative agreement with experimental data. The approach proposed can be used for analysis of the extraction properties of all classes of organic phosphorus compounds and also for prediction of the most efficient organic phosphorus extractants with preset properties [ru