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Sample records for catalitico con h2o-3h

  1. Structure of LaH(PO3H)2.3H2O

    International Nuclear Information System (INIS)

    Loukili, M.; Durand, J.; Larbot, A.; Cot, L.; Rafiq, M.

    1991-01-01

    Lanthanum hydrogen bis(hydrogenphosphite) trihydrate, LaH(Po 3 H) 2 .3H 2 O, M r =353.8, monoclinic, P2 1 /c, a=9.687 (3), b=7.138 (2), c=13.518 A, β=104.48 (3) deg, V=905.0 (5) A 3 , Z=4, D m =2.56 (2), D x =2.598 Mg m -3 , λ(MoKα)=0.71073 A, μ(MoKα)=5.103 mm -1 , F(000)=672, T=300 K, R=0.032 for 1018 independent observed reflections. The structure contains two phosphite anions connected by a hydrogen bond. The La 3+ cation is eight coordinated by seven O atoms from phosphite anions and one O atom of a water molecule. (orig.)

  2. Tritium Labeled Gentamicin C: II.- Bioradiactive Degradation Products of Gentamicin by Catalytic H2O-3H Exchange Reaction; Getamicina C Tritiada: II.- Productos de Degradacion Radiactivos y Bioactivos en el Intercambio Catalitico con H2O-3H

    Energy Technology Data Exchange (ETDEWEB)

    Suarez, C; Diaz, A; Paz, D; Jimeno, M L

    1992-07-01

    The main bio radioactive degradation products from catalytic hydrogen exchange of gentamicin C, (C1 + C2 + Cla) in basic form, are generated by N-demethylation in 3{sup -}N and 6-N positions. Their structures were confirmed by 1HNMR and 13CNMR. These derivatives were fractionated by chromatography on silica gel. Antibacterial activities were similar to those of the parent antibiotics. Tritium exchange, under vacuum or nitrogen, is highly increased (4:1) when gentamicin are in basic form. In contrast with gentamicin sulfate, hydrolytic sub products as gramine, genta mines, garosamine and purpurosamines are practically absent. To properly optimize the exchange process, the composition of the gentamicin C complex must be taken into account. The exchange decreases in the order C2 > C1> Cla. Because of 6'-N-demethyl gentamicin C1 is C2, the radiochemical yield of C2 appears enhanced in the H2O-3H exchange of a mixture of them. Radioactivity distribution among the components and subunits of these three gentamicin were studied by strong and mild hydrolysis, and by methanolysis. (Author) 18 refs.

  3. Tritium Labeled Gentamicin C: II.- Bioradiactive Degradation Products of Gentamicin by Catalytic H2O-3H Exchange Reaction; Getamicina C Tritiada: II.- Productos de Degradacion Radiactivos y Bioactivos en el Intercambio Catalitico con H2O-3H

    Energy Technology Data Exchange (ETDEWEB)

    Suarez, C.; Diaz, A.; Paz, D.; Jimeno, M. L.

    1992-07-01

    The main bio radioactive degradation products from catalytic hydrogen exchange of gentamicin C, (C1 + C2 + Cla) in basic form, are generated by N-demethylation in 3{sup -}N and 6-N positions. Their structures were confirmed by 1HNMR and 13CNMR. These derivatives were fractionated by chromatography on silica gel. Antibacterial activities were similar to those of the parent antibiotics. Tritium exchange, under vacuum or nitrogen, is highly increased (4:1) when gentamicin are in basic form. In contrast with gentamicin sulfate, hydrolytic sub products as gramine, genta mines, garosamine and purpurosamines are practically absent. To properly optimize the exchange process, the composition of the gentamicin C complex must be taken into account. The exchange decreases in the order C2 > C1> Cla. Because of 6'-N-demethyl gentamicin C1 is C2, the radiochemical yield of C2 appears enhanced in the H2O-3H exchange of a mixture of them. Radioactivity distribution among the components and subunits of these three gentamicin were studied by strong and mild hydrolysis, and by methanolysis. (Author) 18 refs.

  4. IR and Raman spectra of LaH(SeO3)2 and FeH(SeO3)2

    International Nuclear Information System (INIS)

    Ratheesh, R.; Suresh, G.; Nayar, V.U.; Morris, R.E.

    1995-01-01

    The infrared and Raman spectra of LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals are recorded and analysed. Bands confirm the coexistence of HSeO 3 - and SeO 3 2- ions in both LaH(SeO 3 ) 2 and FeH(SeO 3 ) 2 crystals. The Se-OH stretching vibrations are observed to be at lower wavenumbers in LaH(SeO 3 ) 2 than that in the iron compound in agreement with the short O-O distance in the former. Observed bands indicate that the SeO 3 2- ions are more angularly distorted in FeH(SeO 3 ) 2 crystal. ABC bands, characteristic of strong hydrogen bonded systems are observed in the infrared spectra of both the crystals. (author). 15 refs., 2 figs., 1 tab

  5. Kinetic removal of haloacetonitrile precursors by photo-based advanced oxidation processes (UV/H2O2, UV/O3, and UV/H2O2/O3).

    Science.gov (United States)

    Srithep, Sirinthip; Phattarapattamawong, Songkeart

    2017-06-01

    The objective of the study is to evaluate the performance of conventional treatment process (i.e., coagulation, flocculation, sedimentation and sand filtration) on the removals of haloacetonitrile (HAN) precursors. In addition, the removals of HAN precursors by photo-based advanced oxidation processes (Photo-AOPs) (i.e., UV/H 2 O 2 , UV/O 3 , and UV/H 2 O 2 /O 3 ) are investigated. The conventional treatment process was ineffective to remove HAN precursors. Among Photo-AOPs, the UV/H 2 O 2 /O 3 was the most effective process for removing HAN precursors, followed by UV/H 2 O 2 , and UV/O 3 , respectively. For 20min contact time, the UV/H 2 O 2 /O 3 , UV/H 2 O 2 , and UV/O 3 suppressed the HAN formations by 54, 42, and 27% reduction. Increasing ozone doses from 1 to 5 mgL -1 in UV/O 3 systems slightly improved the removals of HAN precursors. Changes in pH (6-8) were unaffected most of processes (i.e., UV, UV/H 2 O 2 , and UV/H 2 O 2 /O 3 ), except for the UV/O 3 system that its efficiency was low in the weak acid condition. The pseudo first-order kinetic constant for removals of dichloroacetonitrile precursors (k' DCANFP ) by the UV/H 2 O 2 /O 3 , UV/H 2 O 2 and standalone UV systems were 1.4-2.8 orders magnitude higher than the UV/O 3 process. The kinetic degradation of dissolved organic nitrogen (DON) tended to be higher than the k' DCANFP value. This study firstly differentiates the kinetic degradation between DON and HAN precursors. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. Redetermination of Ce[B5O8(OH(H2O]NO3·2H2O

    Directory of Open Access Journals (Sweden)

    Ya-Xi Huang

    2012-05-01

    Full Text Available The crystal structure of Ce[B5O8(OH(H2O]NO3·2H2O, cerium(III aquahydroxidooctaoxidopentaborate nitrate dihydrate, has been redetermined from single-crystal X-ray diffraction data. In contrast to the previous determination [Li et al. (2003. Chem. Mater. 15, 2253–2260], the present study reveals the location of all H atoms, slightly different fundamental building blocks (FBBs of the polyborate anions, more reasonable displacement ellipsoids for all non-H atoms, as well as a model without disorder of the nitrate anion. The crystal structure is built from corrugated polyborate layers parallel to (010. These layers, consisting of [B5O8(OH(H2O]2− anions as FBBs, stack along [010] and are linked by Ce3+ ions, which exhibit a distorted CeO10 coordination sphere. The layers are additionally stabilized via O—H...O hydrogen bonds between water molecules and nitrate anions, located at the interlayer space. The [BO3(H2O]-group shows a [3 + 1] coordination and is considerably distorted from a tetrahedral configuration. Bond-valence-sum calculation shows that the valence sum of boron is only 2.63 valence units (v.u. when the contribution of the water molecule (0.49 v.u. is neglected.

  7. An open-framework three-dimensional indium oxalate: [In(OH)(C2O4)(H2O)]3.H2O

    International Nuclear Information System (INIS)

    Yang Sihai; Li Guobao; Tian Shujian; Liao Fuhui; Lin Jianhua

    2005-01-01

    By hydrothermal reaction of In 2 O 3 with H 2 C 2 O 4 .2H 2 O in the presence of H 3 BO 3 at 155 deg. C, an open-framework three-dimensional indium oxalate of formula [In(OH)(C 2 O 4 )(H 2 O)] 3 .H 2 O (1) has been obtained. The compound crystallizes in the trigonal system, space group R3c with a=18.668(3)A, c=7.953(2)A, V=2400.3(7)A 3 , Z=6, R 1 =0.0352 at 298K. The small pores in 1 are filled with water molecules. It loses its filled water at about 180 deg. C without the change of structure, then the bounded water at 260 deg. C, and completely decompounds at 324 deg. C. The residue is confirmed to be In 2 O 3

  8. Vibrational spectroscopy of NO + (H2O)n: Evidence for the intracluster reaction NO + (H2O)n --> H3O + (H2O)n - 2 (HONO) at n => 4

    Science.gov (United States)

    Choi, Jong-Ho; Kuwata, Keith T.; Haas, Bernd-Michael; Cao, Yibin; Johnson, Matthew S.; Okumura, Mitchio

    1994-05-01

    Infrared spectra of mass-selected clusters NO+(H2O)n for n=1 to 5 were recorded from 2700 to 3800 cm-1 by vibrational predissociation spectroscopy. Vibrational frequencies and intensities were also calculated for n=1 and 2 at the second-order Møller-Plesset (MP2) level, to aid in the interpretation of the spectra, and at the singles and doubles coupled cluster (CCSD) level energies of n=1 isomers were computed at the MP2 geometries. The smaller clusters (n=1 to 3) were complexes of H2O ligands bound to a nitrosonium ion NO+ core. They possessed perturbed H2O stretch bands and dissociated by loss of H2O. The H2O antisymmetric stretch was absent in n=1 and gradually increased in intensity with n. In the n=4 clusters, we found evidence for the beginning of a second solvation shell as well as the onset of an intracluster reaction that formed HONO. These clusters exhibited additional weak, broad bands between 3200 and 3400 cm-1 and two new minor photodissociation channels, loss of HONO and loss of two H2O molecules. The reaction appeared to go to completion within the n=5 clusters. The primary dissociation channel was loss of HONO, and seven vibrational bands were observed. From an analysis of the spectrum, we concluded that the n=5 cluster rearranged to form H3O+(H2O)3(HONO), i.e., an adduct of the reaction products.

  9. Synthesis and crystal structure of new uranyl selenite(IV)-selenate(VI) [C5H14N][(UO2)3(SeO4)4(HSeO3)(H2O)](H2SeO3)(HSeO4)

    International Nuclear Information System (INIS)

    Krivovichev, S.V.; Tananaev, I.G.; Myasoedov, B.F.; Kalenberg, V.

    2006-01-01

    Crystals of new uranyl selenite(IV)-selenate(VI) [C 5 H 14 N][(UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)](H 2 SeO 3 )(HSeO 4 ) are obtained by the method of evaporation from aqueous solutions. Compound has triclinic lattice, space group P1-bar, a=11.7068(9), b=14.8165(12), c=16.9766(15), α=73.899(6), β=76.221(7), γ=89.361(6) Deg, V=2743.0(4) A 3 , Z=2. Laminated complexes (UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)] 3- are the basis of the structure. [HSe(VI)O 4 ] - , [H 2 Se(IV)O 3 ] complexes and protonated methylbutylamine cations are disposed between layers [ru

  10. Photolysis of H2O-H2O2 Mixtures: The Destruction of H2O2

    Science.gov (United States)

    Loeffler, M. J.; Fama, M.; Baragiola, R. A.; Carlson, R. W.

    2013-01-01

    We present laboratory results on the loss of H2O2 in solid H2O + H2O2 mixtures at temperatures between 21 and 145 K initiated by UV photolysis (193 nm). Using infrared spectroscopy and microbalance gravimetry, we measured the decrease of the 3.5 micrometer infrared absorption band during UV irradiation and obtained a photodestruction cross section that varies with temperature, being lowest at 70 K. We use our results, along with our previously measured H2O2 production rates via ionizing radiation and ion energy fluxes from the spacecraft to compare H2O2 creation and destruction at icy satellites by ions from their planetary magnetosphere and from solar UV photons. We conclude that, in many cases, H2O2 is not observed on icy satellite surfaces because the H2O2 photodestruction rate is much higher than the production rate via energetic particles, effectively keeping the H2O2 infrared signature at or below the noise level.

  11. Ab initio studies of O-2(-) (H2O)(n) and O-3(-) (H2O)(n) anionic molecular clusters, n

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Kurten, T.; Enghoff, Martin Andreas Bødker

    2011-01-01

    that anionic O-2(-)(H2O)n and O-3(-)(H2O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H2O is due to normal hydrogen bonding....... Although clustering up to 12 H2O, we find that the O-2 and O-3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O-2(-) and O-3(-) speicies are thus accessible for further reactions. We consider the distributions of cluster sizes as function of altitude before...

  12. H2SO4-HNO3-H2O ternary system in the stratosphere

    Science.gov (United States)

    Kiang, C. S.; Hamill, P.

    1974-01-01

    Estimation of the equilibrium vapor pressure over the ternary system H2SO4-HNO3-H2O to study the possibility of stratospheric aerosol formation involving HNO3. It is shown that the vapor pressures for the ternary system H2SO4-HNO3-H2O with weight composition around 70-80% H2SO4, 10-20% HNO3, 10-20% H2O at -50 C are below the order of 10 to the minus 8th mm Hg. It is concluded that there exists more than sufficient nitric acid and water vapor in the stratosphere to participate in ternary system aerosol formation at -50 C. Therefore, HNO3 should be present in stratospheric aerosols, provided that H2SO4 is also present.

  13. Syntheses, crystal structures, and properties of the isotypic pair [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O and [In(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Van, Nguyen-Duc; Kleeberg, Fabian M.; Schleid, Thomas [Institut fuer Anorganische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany)

    2015-11-15

    Single crystals of [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O and [In(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O were obtained by reactions of aqueous solutions of the acid (H{sub 3}O){sub 2}[B{sub 12}H{sub 12}] with chromium(III) hydroxide and indium metal shot, respectively. The title compounds crystallize isotypically in the trigonal system with space group R anti 3c (a = 1157.62(3), c = 6730.48(9) pm for the chromium, a = 1171.71(3), c = 6740.04(9) pm for the indium compound, Z = 6). The arrangement of the quasi-icosahedral [B{sub 12}H{sub 12}]{sup 2-} dianions can be considered as stacking of two times nine layers with the sequence..ABCCABBCA.. and the metal trications arrange in a cubic closest packed..abc.. stacking sequence. The metal trications are octahedrally coordinated by six water molecules of hydration, while another fifteen H{sub 2}O molecules fill up the structures as zeolitic crystal water or second-sphere hydrating species. Between these free and the metal-bonded water molecules, bridging hydrogen bonds are found. Furthermore, there is also evidence of hydrogen bonding between the anionic [B{sub 12}H{sub 12}]{sup 2-} clusters and the free zeolitic water molecules according to B-H{sup δ-}..{sup δ+}H-O interactions. Vibrational spectroscopy studies prove the presence of these hydrogen bonds and also show slight distortions of the dodecahydro-closo-dodecaborate anions from their ideal icosahedral symmetry (I{sub h}). Thermal decomposition studies for the example of [Cr(H{sub 2}O){sub 6}]{sub 2}[B{sub 12}H{sub 12}]{sub 3}.15H{sub 2}O gave no hints for just a simple multi-stepwise dehydration process. (Copyright copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Kurtén, T.; Enghoff, Martin Andreas Bødker

    2011-01-01

    that anionic O2−(H2O)n and O3−(H2O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H2O is due to normal hydrogen bonding. Although...... clustering up to 12 H2O, we find that the O2 and O3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O2− and O3− speicies are thus accessible for further reactions. Finally, the thermodynamics of a few relevant cluster reactions are considered....

  15. Nd(BrO3)3-Yb(BrO3)3-H2O and Nd2(SeO4)3-Yb2(SeO4)3-H2O systems at 25 deg C

    International Nuclear Information System (INIS)

    Serebrennikov, V.V.; Batyreva, V.A.; Tsybukova, T.N.

    1981-01-01

    Using the methods of isothermal solubility the Nd(BrO 3 ) 3 - Yb(BrO 3 ) 3 -H 2 O and Nd 2 (SeO 4 ) 3 -Yb 2 (SeO 4 ) 3 -H 2 O systems are studied at 25 deg C. The compositions of the solid phases are determined by the method of ''residues''. The formation of two series of solid solutions in both systems is established. Besides, there is a crystallization region of Nd 2 (SeO 4 ) 3 in the system of selenates. The solubility diagrams of the systems are presented [ru

  16. Synthesis and physicochemical investigation of vanadium tripolyphosphate, H2VP3O10·3H2O (3)

    International Nuclear Information System (INIS)

    Lyutsko, V.A.; Romanij, T.V.

    1987-01-01

    The new compound - vanadium dihydrotripolyphosphate, H 2 VP 3 O 10 x3H 2 O of the modification III has been prepared by interaction of the metalic vanadium and orthophosphoric acid at 483 K. It has been investigated by chemical analysis, thin layer chromatography, X-ray phase analysis, infrared spectroscopy and thermal analysis

  17. Combined use of O3/H2O2 and O3/Mn2+ in flotation of dairy wastewater

    Directory of Open Access Journals (Sweden)

    Marta Cristina Silva Carvalho

    2018-05-01

    Full Text Available This work investigated the degradation of organic matter present in synthetic dairy wastewater by the combination of ozonation (ozone (O3/hydrogen peroxide (H2O2 and catalytic ozonation (ozone (O3/manganese (Mn2+ associated with dispersed air flotation process. The effect of independent factors such as O3 concentration, pH and H2O2 and Mn2+ concentration was evaluated. For the flotation/O3/H2O2 treatment, the significant variables (p ≤ 0.05 were: O3 concentration (linear and quadratic effect, H2O2 concentration linear and quadratic effect, pH values (linear and quadratic effect and interaction O3 concentration versus pH. For catalytic ozonation, it was observed that the significant variable was the linear effect of O3 concentration. According to the desirability function, it was concluded that the optimal condition for the treatment of flotation/O3/H2O2 can be obtained in acidic solution using O3 concentrations greater than 42.9 mg L-1 combined with higher concentrations of H2O2 to 1071.5 mg L-1. On other hand, at pH values higher than 9.0, the addition of O3 may be neglected when using higher concentrations than 1071.5 mg L-1 of H2O2. For flotation/ozonation catalyzed by Mn2+, it was observed that metal addition did not affect treatment, resulting in an optimum condition: 53.8 mg L-1 of O3 and pH 3.6.

  18. [Mechanism and performance of styrene oxidation by O3/H2O2].

    Science.gov (United States)

    He, Jue-Cong; Huang, Qian-Ru; Ye, Qi-Hong; Luo, Yu-Wei; Zhang, Zai-Li; Fan, Qing-Juan; Wei, Zai-Shan

    2013-10-01

    It can produce a large number of free radicals in O3/H2O2, system, ozone and free radical coupling oxidation can improve the styrene removal efficiency. Styrene oxidation by O3/H2O2 was investigated. Ozone dosage, residence time, H2o2 volume fraction, spray density and molar ratio of O3/C8H8 on styrene removal were evaluated. The experimental results showed that styrene removal efficiency achieved 85.7%. The optimal residence time, H2O2, volume fraction, spray density and O3/C8H8 molar ratio were 20. 6 s, 10% , 1.72 m3.(m2.h)-1 and 0.46, respectively. The gas-phase degradation intermediate products were benzaldehyde(C6H5CHO) and benzoic acid (C6H5 COOH) , which were identified by means of gas chromatography-mass spectrometry(GC-MS). The degradation mechanism of styrene is presented.

  19. Systems Li2B4O7 (Na2B4O7, K2B4O7)-N2H3H4OH-H2O at 25 deg C

    International Nuclear Information System (INIS)

    Skvortsov, V.G.; Sadetdinov, Sh.V.; Akimov, V.M.; Mitrasov, Yu.N.; Petrova, O.V.; Klopov, Yu.N.

    1994-01-01

    Phase equilibriums in the Li 2 B 4 O 7 (Na 2 B 4 O 7 , K 2 B 4 O 7 )-N 2 H 3 H 4 OH-H 2 O systems were investigated by methods of isothermal solubility, refractometry and PH-metry at 25 deg C for the first time. Lithium and sodium tetraborates was established to form phases of changed composition mM 2 B 4 O 7 ·nN 2 H 3 C 2 H 4 OH·XH 2 O, where M=Li, Na with hydrazine ethanol. K 2 B 4 O 7 ·4H 2 O precipitates in solid phase in the case of potassium salt. Formation of isomorphous mixtures was supported by X-ray diffraction and IR spectroscopy methods

  20. Structurally characterized 1,1,3,3-tetramethylguanidine solvated magnesium aryloxide complexes: [Mg(mu-OEt)(DBP)(H-TMG)]2, [Mg(mu-OBc)(DBP)(H-TMG)]2, [Mg(mu-TMBA)(DBP)(H-TMG)]2, [Mg(mu-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2], [Mg(O-2,6-Ph2C6H3)2 (H-TMG)2].

    Science.gov (United States)

    Monegan, Jessie D; Bunge, Scott D

    2009-04-06

    The synthesis and structural characterization of several 1,1,3,3-tetramethylguanidine (H-TMG) solvated magnesium aryloxide complexes are reported. Bu(2)Mg was successfully reacted with H-TMG, HOC(6)H(3)(CMe(3))(2)-2,6 (H-DBP), and either ethanol, a carboxylic acid, or diphenyl phosphate in a 1:1 ratio to yield the corresponding [Mg(mu-L)(DBP)(H-TMG)](2) where L = OCH(2)CH(3) (OEt, 1), O(2)CC(CH(3))(3) (OBc, 2), O(2)C(C(6)H(2)-2,4,6-(CH(3))(3)) (TMBA, 3), or O(2)P(OC(6)H(5))(2) (DPP, 4). Bu(2)Mg was also reacted with two equivalents of H-TMG and HOC(6)H(3)(CMe(3))-2-(CH(3))-6 (BMP) or HO-2,6-Ph(2)C(6)H(3) to yield [Mg(BMP)(2)(H-TMG)(2)] (5) and [Mg(O-2,6-Ph(2)C(6)H(3))(2)(H-TMG)(2)] (6). Compounds 1-6 were characterized by single-crystal X-ray diffraction. Polymerization of l- and rac-lactide with 1 was found to generate polylactide (PLA). A discussion concerning the relevance of compounds 2 - 4 to the structure of Mg-activated phosphatase enzymes is also provided. The bulk powders for all complexes were found to be in agreement with the crystal structures based on elemental analyses, FT-IR spectroscopy, and (1)H, (13)C and (31)P NMR studies.

  1. Novel 2D or 3D alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand

    Science.gov (United States)

    Du, Zi-Yi; Wen, He-Rui; Xie, Yong-Rong

    2008-11-01

    Three novel alkaline-earth metal sulfonate-phosphonates based on [O 3S-C 2H 4-PO 3H] 2- ligand, namely, [Ca(O 3SC 2H 4PO 3H)(H 2O) 2] ( 1), [Sr(O 3SC 2H 4PO 3H)] ( 2) and [Ba 2(O 3SC 2H 4PO 3H) 2] ( 3), have been synthesized by hydrothermal reactions. They represent the first structurally characterized alkaline-earth metal complexes of phosphonic acid attached with a sulfonate group. The structure of compound 1 features a 2D layer based on 1D chains of [Ca 2(PO 3) 2] bridged by -CH 2-CH 2-SO 3- groups. Compounds 2 and 3 show pillar-layer architecture based on two different inorganic layers linked by -CH 2-CH 2- groups. The inorganic layer in compound 2 features a 1D chain of edge-sharing SrO 8 polyhedra whereas that in compound 3 features an edge-sharing Ba 2O 14 di-polyhedral unit which is further corner-shared with four neighboring ones. The [O 3S-C 2H 4-PO 3H] 2- ligand shows diverse coordination modes in the three alkaline-earth metal sulfonate-phosphonates.

  2. Synthesis and structure of heptaaqua(nitrilotris(methylenephosphonato))(dibarium)sodium monohydrate [Na(H{sub 2}O){sub 3}(μ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3})(μ-H{sub 2}O){sub 3}Ba{sub 2}(H{sub 2}O)] · H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Somov, N. V., E-mail: somov@phys.unn.ru [Lobachevsky State University of Nizhny Novgorod (Russian Federation); Chausov, F. F., E-mail: xps@ftiudm.ru [Russian Academy of Sciences, Physical–Technical Institute, Ural Branch (Russian Federation); Zakirova, R. M., E-mail: ftt@udsu.ru [Udmurt State University (Russian Federation)

    2017-03-15

    Crystals of the monohydrate form of heptaaqua(nitrilotris(methylenephosphonato))(dibarium) sodium [Na(H{sub 2}O{sub )3}(µ{sup 6}-NH(CH{sub 2}PO{sub 3}){sub 3})(µ-H{sub 2}O){sub 3}Ba{sub 2}(H{sub 2}O)] · H{sub 2}O are obtained; space group P2{sub 1}/c, Z = 4; a = 13.9117(10) Å, b = 11.54030(10) Å, and c = 24.1784(17) Å, ß = 148.785(18)°. The Na atom is coordinated octahedrally by one oxygen atom of a phosphonate group and five water molecules, including two bridging molecules. Ba atoms occupy two inequivalent crystallographic positions with coordination number eight and nine. The coordination spheres of both Ba atoms include two water molecules. Each ligand is bound to one Na atom and five Ba atoms forming three Ba–O–P–O and five Ba–O–P–C–N–C–P–O chelate cycles. In addition to the coordination bonds, molecules, including the solvate water molecule, are involved in hydrogen bonds in the crystal packing.

  3. Ground and excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters: Insight into the electronic structure of the [Fe(H2O)6]2+ – [Fe(H2O)6]3+ complex

    Energy Technology Data Exchange (ETDEWEB)

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2015-04-14

    We report the ground and low lying electronically excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters using multi-configuration electronic structure theory. In particular, we have constructed the Potential Energy Curves (PECs) with respect to the iron-oxygen distance when removing all water ligands at the same time from the cluster minima and established their correlation to the long range dissociation channels. Due to the fact that both the second and third ionization potentials of iron are larger than the one for water, the ground state products asymptotically correlate with dissociation channels that are repulsive in nature at large separations as they contain at least one H2O+ fragment and a positive metal center. The most stable equilibrium structures emanate – via intersections and/or avoided crossings – from the channels consisting of the lowest electronic states of Fe2+(5D; 3d6) or Fe3+(6S; 3d5) and six neutral water molecules. Upon hydration, the ground state of Fe2+(H2O)6 is a triply (5Tg) degenerate one with the doubly (5Eg) degenerate state lying slightly higher in energy. Similarly, Fe3+(H2O)6 has a ground state of 6Ag symmetry under Th symmetry. We furthermore examine a multitude of electronically excited states of many possible spin multiplicities, and report the optimized geometries for several selected states. The PECs for those cases are characterized by a high density of states. Focusing on the ground and the first few excited states of the [Fe(H2O)6]2+ and [Fe(H2O)6]3+ clusters, we studied their mutual interaction in the gas phase. We obtained the optimal geometries of the Fe2+(H2O)6 – Fe3+(H2O)6 gas phase complex for different Fe–Fe distances. For distances shorter than 6.0 Å, the water molecules in the respective first solvation shells located between the two metal centers were found to interact via weak hydrogen bonds. We examined a total of ten electronic states for this complex, including those corresponding to the

  4. Crystal structure of strontium osmate (8) Sr[OsO5(H2O)]x3H2O

    International Nuclear Information System (INIS)

    Nevskij, N.N; Ivanov-Ehmin, B.N.; Nevskaya, N.A.; Belov, N.V.; AN SSSR, Moscow. Inst. Kristallografii)

    1982-01-01

    Crystal structure of the Sr[OsO 5 (H 2 O)]x3H 2 O complex is studied. Rhombic P-cell has the parameters: a=6.426(1), b=7.888(1), c=14.377(5) A, Vsub(c)=729 A 3 . The R-factor equals 0.034. The coordinates of the basis atoms and isotropic temperature corrections, as well as basic interatomic distances, are determined

  5. Carbonate hydrates of the heavy alkali metals: preparation and structure of Rb{sub 2}CO{sub 3} . 1.5 H{sub 2}O und Cs{sub 2}CO{sub 3} . 3 H{sub 2}O; Carbonat-Hydrate der schweren Alkalimetalle: Darstellung und Struktur von Rb{sub 2}CO{sub 3} . 1,5 H{sub 2}O und Cs{sub 2}CO{sub 3} . 3 H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Cirpus, V.; Wittrock, J.; Adam, A. [Koeln Univ. (Germany). Inst. fuer Anorganische Chemie

    2001-03-01

    Rb{sub 2}CO{sub 3} . 1.5 H{sub 2}O and Cs{sub 2}CO{sub 3} . 3 H{sub 2}O were prepared from aqueous solution and by means of the reaction of dialkylcarbonates with RbOH and CsOH resp. in hydrous alcoholes. Based on four-circle diffractometer data, the crystal structures were determined (Rb{sub 2}CO{sub 3} . 1.5 H{sub 2}O: C2/c (no. 15), Z = 8, a = 1237.7(2) pm, b = 1385.94(7) pm, c = 747.7(4) pm, {beta} = 120.133(8) , V{sub EZ} = 1109.3(6) . 10{sup 6} pm{sup 3}; Cs{sub 2}CO{sub 3} . 3 H{sub 2}O: P2/c (no. 13), Z = 2, a = 654.5(2) pm, b = 679.06(6) pm, c = 886.4(2) pm, {beta} = 90.708(14) , V{sub EZ} = 393.9(2) . 10{sup 6} pm{sup 3}). Rb{sub 2}CO{sub 3} . 1.5 H{sub 2}O is isostructural with K{sub 2}CO{sub 3} . 1.5 H{sub 2}O. In case of Cs{sub 2}CO{sub 3} . 3 H{sub 2}O no comparable structure is known. Both structures show {sub {infinity}}{sup 1}[(CO{sub 3}{sup 2-})(H{sub 2}O)]-chains, being connected via additional H{sub 2}O forming columns (Rb{sub 2}CO{sub 3} . 1.5 H{sub 2}O) and layers (Cs{sub 2}CO{sub 3} . 3 H{sub 2}O), respectively. (orig.)

  6. Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X=empty, H2O, NH3, H3O+: The importance of O-topology

    Science.gov (United States)

    Anick, David J.

    2010-04-01

    For (H2O)20X water clusters consisting of X enclosed by the 512 dodecahedral cage, X=empty, H2O, NH3, and H3O+, databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G∗∗. Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; |M|2, where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus |M| show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X=H3O+, one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H2O)20(NH4+) and (H2O)20(NH4+)(OH-) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H2O)20(NH4+) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low-energy water cluster geometries that may have wide applicability.

  7. Photodegradation of amoxicillin by catalyzed Fe3+/H2O2 process

    Institute of Scientific and Technical Information of China (English)

    Xiaoming Li; Tingting Shen; Dongbo Wang; Xiu Yue; Xian Liu; Qi Yang; Jianbin Cao; Wei Zheng; Guangming Zeng

    2012-01-01

    Three oxidation processes of UV-Fe3+(EDTA)/H2O2 (UV:ultraviolet light; EDTA:ethylenediaminetetraacetic acid),UV-Fe3+/H2O2 and Fe3+/H2O2 were simultaneously investigated for the degradation of amoxicillin at pH 7.0.The results indicated that,100% amoxicillin degradation and 81.9% chemical oxygen demand (CODcr) removal could be achieved in the UV-Fe3+ (EDTA)/H2O2 process.The treatment efficiency of amoxicillin and CODcr removal were found to decrease to 59.0% and 43.0% in the UV-Fe3+/H2O2 process;39.6% and 31.3% in the Fe3+/H2O2 process.Moreover,the results of biodegradability (biological oxygen demand (BOD5)/CODCr ratio) revealed that the UV-Fe3+ (EDTA)/H2O2 process was a promising strategy to degrade amoxicillin as the biodegradability of the effluent was improved to 0.45,compared with the cases of UV-Fe3+/H2O2 (0.25) and Fe3+/H2O2 (0.10) processes.Therefore,it could be deduced that EDTA and UV light performed synergetic catalytic effect on the Fe3+/H2O2 process,enhancing the treatment efficiency.The degradation mechanisms were also investigated via UV-Vis spectra,and high performance liquid chromatography-mass spectra.The degradation pathway of amoxicillin was further proposed.

  8. Synthesis of Nanoscale CaO-Al2O3-SiO2-H2O and Na2O-Al2O3-SiO2-H2O Using the Hydrothermal Method and Their Characterization

    Directory of Open Access Journals (Sweden)

    Jingbin Yang

    2017-06-01

    Full Text Available C-A-S-H (CaO-Al2O3-SiO2-H2O and N-A-S-H (Na2O-Al2O3-SiO2-H2O have a wide range of chemical compositions and structures and are difficult to separate from alkali-activated materials. Therefore, it is difficult to analyze their microscopic properties directly. This paper reports research on the synthesis of C-A-S-H and N-A-S-H particles with an average particle size smaller than 300 nm by applying the hydrothermal method. The composition and microstructure of the products with different CaO(Na2O/SiO2 ratios and curing conditions were characterized using XRD, the RIR method, FTIR, SEM, TEM, and laser particle size analysis. The results showed that the C-A-S-H system products with a low CaO/SiO2 ratio were mainly amorphous C-A-S-H gels. With an increase in the CaO/SiO2 ratio, an excess of Ca(OH2 was observed at room temperature, while in a high-temperature reaction system, katoite, C4AcH11, and other crystallized products were observed. The katoite content was related to the curing temperature and the content of Ca(OH2 and it tended to form at a high-temperature and high-calcium environment, and an increase in the temperature renders the C-A-S-H gels more compact. The main products of the N-A-S-H system at room temperature were amorphous N-A-S-H gels and a small amount of sodalite. An increase in the curing temperature promoted the formation of the crystalline products faujasite and zeolite-P. The crystallization products consisted of only zeolite-P in the high-temperature N-A-S-H system and its content were stable above 70%. An increase in the Na2O/SiO2 ratio resulted in more non-bridging oxygen and the TO4 was more isolated in the N-A-S-H structure. The composition and microstructure of the C-A-S-H and N-A-S-H system products synthesized by the hydrothermal method were closely related to the ratio of the raw materials and the curing conditions. The results of this study increase our understanding of the hydration products of alkali

  9. Hydrothermal synthesis and crystal structures of Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Chen; Mei, Dajiang; Sun, Chuanling; Liu, Yunsheng; Wu, Yuandong [College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science (China)

    2017-09-04

    The selenites, Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4}, were synthesized under hydrothermal conditions. The crystal structures of Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O and Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} were determined by single-crystal X-ray diffractions. Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O crystallizes in the triclinic space group P1 (no. 2) with unit cell parameters a = 4.8493(9), b = 12.013(2), c = 12.077(2) Aa, and Z = 2, whereas Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} crystallizes in the monoclinic space group C2/m (no. 12) with lattice cell parameters a = 12.596(6), b = 7.297(4), c = 16.914(8) Aa, and Z = 2. Na{sub 2}Be{sub 3}(SeO{sub 3}){sub 4}.H{sub 2}O features a three-dimensional open framework structure formed by BeO{sub 4} tetrahedra and SeO{sub 3} trigonal pyramids. Na cations and H{sub 2}O molecules are located in different tunnels. Cs{sub 2}[Mg(H{sub 2}O){sub 6}]{sub 3}(SeO{sub 3}){sub 4} has a structure composed of isolated [Mg(H{sub 2}O){sub 6}] octahedra and SeO{sub 3} trigonal pyramids interacted by hydrogen bonds, and Cs cations are resided in-between. Both compounds were characterized by thermogravimetric analysis and FT-IR spectroscopy. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Removal of diethyl phthalate from water solution by adsorption, photo-oxidation, ozonation and advanced oxidation process (UV/H2O2, O3/H2O2 and O3/activated carbon)

    International Nuclear Information System (INIS)

    Medellin-Castillo, Nahum A.; Ocampo-Pérez, Raúl; Leyva-Ramos, Roberto; Sanchez-Polo, Manuel; Rivera-Utrilla, José; Méndez-Díaz, José D.

    2013-01-01

    The objective of this work was to compare the effectiveness of conventional technologies (adsorption on activated carbon, AC, and ozonation) and technologies based on advanced oxidation processes, AOPs, (UV/H 2 O 2 , O 3 /AC, O 3 /H 2 O 2 ) to remove phthalates from aqueous solution (ultrapure water, surface water and wastewater). Diethyl phthalate (DEP) was chosen as a model pollutant because of its high water solubility (1080 mg/L at 293 K) and toxicity. The activated carbons showed a high adsorption capacity to adsorb DEP in aqueous solution (up to 858 mg/g), besides the adsorption mechanism of DEP on activated carbon is governed by dispersive interactions between π electrons of its aromatic ring with π electrons of the carbon graphene planes. The photodegration process showed that the pH solution does not significantly affect the degradation kinetics of DEP and the first-order kinetic model satisfactorily fitted the experimental data. It was observed that the rate of decomposition of DEP with the O 3 /H 2 O 2 and O 3 /AC systems is faster than that with only O 3 . The technologies based on AOPs (UV/H 2 O 2 , O 3 /H 2 O 2 , O 3 /AC) significantly improve the degradation of DEP compared to conventional technologies (O 3 , UV). AC adsorption, UV/H 2 O 2 , O 3 /H 2 O 2 , and O 3 /AC showed a high yield to remove DEP; however, the disadvantage of AC adsorption is its much longer time to reach maximum removal. The best system to treat water (ultrapure and natural) polluted with DEP is the O 3 /AC one since it achieved the highest DEP degradation and TOC removal, as well as the lower water toxicity. -- Highlights: ► Activated carbons showed a high adsorption capacity (up to 858 mg/g) to remove DEP. ► The pH solution did not significantly affect the photodegradation kinetics of DEP. ► The O 3 /H 2 O 2 and O 3 /AC systems were more efficient than O 3 to degrade DEP. ► The generation of HO • from O 3 was enhanced by ACs, mainly by those of basic nature. ► O

  11. H2-H2O-HI Hydrogen Separation in H2-H2O-HI Gaseous Mixture Using the Silica Membrane

    International Nuclear Information System (INIS)

    Pandiangan, Tumpal

    2002-01-01

    It was evaluated aiming at the application for hydrogen iodide decomposition in the thermochemical lS process. Porous alumina tube having pore size of 0.1 μm was modified by chemical vapor deposition using tetraethoxysilane. The permeance single gas of He, H 2 , and N 2 was measured at 300-600 o C. Hydrogen permeance of the modified membrane at a permeation temperature of 600 o C was about 5.22 x 10 -08 mol/Pa m 2 s, and 3.2 x 10 -09 of using gas mixture of H 2 -H 2 O-HI, where as HI permeances was below 1 x 10 -10 mol/Pa m 2 s. The Hydrogen permeance relative was not changed after 25 hours exposure in a mixture of H 2 -H 2 O-HI gas at the temperature of 450 o C. (author)

  12. Crystal structures of ZnCl2·2.5H2O, ZnCl2·3H2O and ZnCl2·4.5H2O

    Directory of Open Access Journals (Sweden)

    Erik Hennings

    2014-12-01

    Full Text Available The formation of different complexes in aqueous solutions is an important step in understanding the behavior of zinc chloride in water. The structure of concentrated ZnCl2 solutions is governed by coordination competition of Cl− and H2O around Zn2+. According to the solid–liquid phase diagram, the title compounds were crystallized below room temperature. The structure of ZnCl2·2.5H2O contains Zn2+ both in a tetrahedral coordination with Cl− and in an octahedral environment defined by five water molecules and one Cl− shared with the [ZnCl4]2− unit. Thus, these two different types of Zn2+ cations form isolated units with composition [Zn2Cl4(H2O5] (pentaaqua-μ-chlorido-trichloridodizinc. The trihydrate {hexaaquazinc tetrachloridozinc, [Zn(H2O6][ZnCl4]}, consists of three different Zn2+ cations, one of which is tetrahedrally coordinated by four Cl− anions. The two other Zn2+ cations are each located on an inversion centre and are octahedrally surrounded by water molecules. The [ZnCl4] tetrahedra and [Zn(H2O6] octahedra are arranged in alternating rows parallel to [001]. The structure of the 4.5-hydrate {hexaaquazinc tetrachloridozinc trihydrate, [Zn(H2O6][ZnCl4]·3H2O}, consists of isolated octahedral [Zn(H2O6] and tetrahedral [ZnCl4] units, as well as additional lattice water molecules. O—H...O hydrogen bonds between the water molecules as donor and ZnCl4 tetrahedra and water molecules as acceptor groups leads to the formation of a three-dimensional network in each of the three structures.

  13. Synthesis and the crystal and molecular structures of 4-(piperidyl-1)-2-phenylpyrido[2,3-a]anthraquinone-7,12 Mono- and dibromohydrates (HL)Br . 3H2O and (H2L)Br2 . 3H2O

    International Nuclear Information System (INIS)

    Kovalchukova, O. V.; Stash, A. I.; Belsky, V. K.; Strashnova, S. B.; Zaitsev, B. E.; Ryabov, M. A.

    2009-01-01

    4-(Piperidyl-1)-2-phenylpyrido[2,3-a]anthraquinone-7,12 monobromohydrate (HL)Br . 3H 2 O (I) and 4-(piperidyl-1)-2-phenylpyrido[2,3-a]anthraquinone-7,12 dibromohydrate (H 2 L)Br 2 . 3H 2 O (II) are isolated in the crystalline state. The crystal structures of compounds I and II are determined using X-ray diffraction. It is established that the protonation of 4-(piperidyl-1)-2-phenylpyrido[2,3-a]anthraquinone-7,12 proceeds primarily through the pyridine atom at pH 2-3. The attachment of the second proton occurs through the piperidine nitrogen atom at pH ∼ 1.

  14. [Pr2(pdc3(Hpdc(H2O4]n·n(H3hp·8n(H2O, a One-Dimensional Coordination Polymer Containing PrO6N3 Tri-Capped Trigonal Prisms and PrO8N Mono-Capped Square Anti-Prisms (H2pdc = Pyridine 2,6-Dicarboxylic Acid, C7H5NO4; 3hp = 3-Hydroxy Pyridine, C5H5NO

    Directory of Open Access Journals (Sweden)

    Shahzad Sharif

    2012-08-01

    Full Text Available The synthesis, structure and some properties of the one-dimensional coordination polymer, [Pr2(pdc3(Hpdc]n·n(H3hp·8n(H2O, (H2pdc = pyridine 2,6-dicarboxylic acid, C7H5NO4; 3hp = 3-hydroxypyridine, C5H5NO are described. One of the Pr3+ ions is coordinated by two O,N,O-tridentate pdc2− ligands and one tridentate Hpdc− anion to generate a fairly regular PrO6N3 tri-capped trigonal prism, with the N atoms acting as the caps. The second Pr3+ ion is coordinated by one tridentate pdc2− dianion, four water molecules and two monodentate bridging pdc2− ligands to result in a PrO8N coordination polyhedron that approximates to a mono-capped square-anti-prism. The ligands bridge the metal-atom nodes into a chain, which extends in the [100] direction. The H3hp+ cation and uncoordinated water molecules occupy the inter-chain regions and an N–HLO and numerous O–HLO hydrogen bonds consolidate the structure. The H3hp+ species appears to intercalate between pendant pdc rings to consolidate the polymeric structure. Crystal data: 1 (C33H43N5O29Pr2, Mr = 1255.54, triclinic,  (No. 2, Z = 2, a = 13.2567(1 Å, b = 13.6304(2 Å, c = 13.6409(2 Å, α = 89.695(1°, β = 63.049(1°, γ = 86.105(1°, V = 2191.16(5 Å3, R(F = 0.033, wR(F2 = 0.084.

  15. Vibrational spectroscopy of NO^+(H_2O)_n: Evidence for the intracluster reaction NO^+(H_2O)_n→H_3O^+(H_2O)_(n-2)(HONO) at n≥4

    OpenAIRE

    Choi, Jong-Ho; Kuwata, Keith T.; Haas, Bernd-Michael; Cao, Yibin; Johnson, Matthew S.; Okumura, Mitchio

    1994-01-01

    Infrared spectra of mass‐selected clusters NO^+(H_2O)_n for n=1 to 5 were recorded from 2700 to 3800 cm^(−1) by vibrational predissociation spectroscopy. Vibrational frequencies and intensities were also calculated for n=1 and 2 at the second‐order Møller–Plesset (MP2) level, to aid in the interpretation of the spectra, and at the singles and doubles coupled cluster (CCSD) level energies of n=1 isomers were computed at the MP2 geometries. The smaller clusters (n=1 to 3) were complexes of H_2O...

  16. (Solid + liquid) phase equilibria of (Ca(H2PO2)2 + CaCl2 + H2O) and (Ca(H2PO2)2 + NaH2PO2 + H2O) ternary systems at T = 323.15 K

    International Nuclear Information System (INIS)

    Cao, Hong-yu; Zhou, Huan; Bai, Xiao-qin; Ma, Ruo-xin; Tan, Li-na; Wang, Jun-min

    2016-01-01

    Graphical abstract: Solubility diagram of the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system at T = (323.15 and 298.15) K. - Highlights: • Phase diagrams of Ca 2+ -H 2 PO 2 − -Cl − -H 2 O, Ca 2+ -Na + -H 2 PO 2 − -H 2 O at 323.15 K were obtained. • Incompatible double salt of NaCa(H 2 PO 2 ) 3 in Ca 2+ -Na + -H 2 PO 2 − -H 2 O system was determined. • Density diagram of the corresponding liquid were simultaneously measured. - Abstract: Calcium hypophosphite has been widely used as an anti-corrosive agent, flame retardant, fertilizer, assistant for Ni electroless plating, and animal nutritional supplement. High purity calcium hypophosphite can be synthesized via the replacement reaction of sodium hypophosphite and calcium chloride. In this work, the (solid + liquid) phase equilibria of (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) and (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) ternary systems at T = 323.15 K were studied experimentally via the classical isothermal solubility equilibrium method, and the phase diagrams for these two systems were obtained. It was found that two solid salts of CaCl 2 ·2H 2 O and Ca(H 2 PO 2 ) 2 exist in the (Ca(H 2 PO 2 ) 2 + CaCl 2 + H 2 O) system, and three salts of Ca(H 2 PO 2 ) 2 , NaH 2 PO 2 ·H 2 O and one incompatible double salt, NaCa(H 2 PO 2 ) 3 occur in the (Ca(H 2 PO 2 ) 2 + NaH 2 PO 2 + H 2 O) system.

  17. Synthesis, crystal structure and magnetic properties of [Cu(mal(abpt(H2O].3/2H2O and [Cu2(sq(abpt 2].2H2O (mal = malonate, sq = squarate, abpt = 4-amino-3,5-di-2-pyridyl-4H-1,2,4 triazole

    Directory of Open Access Journals (Sweden)

    Eno A. Ededet

    2011-04-01

    Full Text Available Two new mixed-ligand complexes of formula [Cu(mal(abpt(H2O].3/2H2O (1 and [Cu2(sq(abpt2].2H2O (2 [mal = malonate, abpt = 4-amino-3,5-di-2-pyridyl-4H-1,2,4 triazole and sq = squarate], have been prepared and characterized by X-ray crystal structure determination and magnetic studies. Complex 1 crystallizes in the monoclinic system, space group C2/c, with a = 14.0086(2 Å, b = 10.0980(2 Å, c = 25.630(4 Å; β = 97.5900(10 o, and Z = 8. Complex 2 crystallizes in the triclinic system, space group P-1 with a = 7.5696(15 Å, b = 8.4697(17 Å, c = 11.049(2 Å; β = 93.00(3o, α = 96.98(3, γ = 90.111(3 and Z = 1. Complex 1 consist of a neutral mononuclear [Cu(mal(abpt(H2O] unit and water molecule of crystallization in a distorted square pyramidal coordination sphere, while complex 2 is viewed as being made up of [Cu(sq(abpt2] units with the squarato ligand bridging the two copper(II cations. Variable temperature magnetic behaviour of the complexes reveals the existence of weak antiferromagnetic interaction for complex 1 and weak ferromagnetic intrachain interaction for complex 2.

  18. New metal-organic frameworks of [M(C6H5O7)(C6H6O7)(C6H7O7)(H2O)] . H2O (M=La, Ce) and [Ce2(C2O4)(C6H6O7)2] . 4H2O

    International Nuclear Information System (INIS)

    Weng Shengfeng; Wang, Yun-Hsin; Lee, Chi-Shen

    2012-01-01

    Two novel materials, [M(C 6 H 5 O 7 )(C 6 H 6 O 7 )(C 6 H 7 O 7 )(H 2 O)] . H 2 O (M=La(1a), Ce(1b)) and [Ce 2 (C 2 O 4 )(C 6 H 6 O 7 ) 2 ] . 4H 2 O (2), with a metal-organic framework (MOF) were prepared with hydrothermal reactions and characterized with photoluminescence, magnetic susceptibility, thermogravimetric analysis and X-ray powder diffraction in situ. The crystal structures were determined by single-crystal X-ray diffraction. Compound 1 crystallized in triclinic space group P1-bar (No. 2); compound 2 crystallized in monoclinic space group P2 1 /c (No. 14). The structure of 1 is built from a 1D MOF, composed of deprotonated citric ligands of three kinds. Compound 2 contains a 2D MOF structure consisting of citrate and oxalate ligands; the oxalate ligand arose from the decomposition in situ of citric acid in the presence of Cu II ions. Photoluminescence spectra of compounds 1b and 2 revealed transitions between the 5d 1 excited state and two levels of the 4f 1 ground state ( 2 F 5/2 and 2 F 7/2 ). Compounds 1b and 2 containing Ce III ion exhibit a paramagnetic property with weak antiferromagnetic interactions between the two adjacent magnetic centers. - Graphical Abstract: [M(C 6 H 5 O 7 )(C 6 H 6 O 7 )(C 6 H 7 O 7 )(H 2 O)] . H 2 O (M=La(1a), Ce(1b)) and [Ce 2 (C 2 O 4 )(C 6 H 6 O 7 ) 2 ] . 4H 2 O (2)—with 1D and 2D structures were synthesized and characterized. Highlights: ► Two MOF – [M(C 6 H 5 O 7 )(C 6 H 6 O 7 )(C 6 H 7 O 7 )(H 2 O)] . H 2 O (M=La(1a), Ce(1b)) and [Ce 2 (C 2 O 4 )(C 6 H 6 O 7 ) 2 ] . 4H 2 O (2) – with 1D and 2D structures. ► The adjacent chains of the 1D framework were correlated with each other through an oxalate ligand to form a 2D layer structure. ► The source of the oxalate ligand was the decomposition in situ of citric acid oxidized in the presence of Cu II ions.

  19. Structure of ferroelastic K3H(SeO4)2

    International Nuclear Information System (INIS)

    Ichikawa, M.; Sato, S.; Komukae, M.; Osaka, T.

    1992-01-01

    Tripotassium hydrogenbis(selenate), K 3 H(SeO 4 ) 2 , M r = 404.2, monoclinic, A2/a, a = 10.1291 (8), b = 5.9038 (5), c = 14.961 (1) A, β = 103.640 (8) 0 , V = 869.5 (1) A 3 , Z = 4, D x = 3.086 Mg m -3 , λ(Mo Kα) = 0.71073 A, μ = 9.86 mm -1 , F(000) = 760, T = 299 K, R(F) = 0.0294 for 1670 unique reflections. K 3 H(SeO 4 ) 2 is isomorphous with most M 3 H(XO 4 ) 2 -type crystals (M=K,Rb and Cs; Cs; X = S and Se); two SeO 4 groups are connected by a crystallographically symmetric hydrogen bond into a dimer. The bond distances and angles in the SeO 4 group are similar to those in Rb 3 H(SeO 4 ) 2 and Rb 3 D(SeO 4 ) 2 . The hydrogen-bond length, 2.524 (5) A, is the shortest among the members of the M 3 H(SeO 4 ) 2 family exhibiting the low-temperature phase transition. (orig.)

  20. [KDy(Hptc3(H3ptc]n·2n(Hbipy·5n(H2O, a Layered Coordination Polymer Containing DyO6N3 Tri-Capped Trigonal Prisms (H3ptc = Pyridine 2,4,6-Tricarboxylic Acid, C8H5NO6; Bipy = 2,2'-Bipyridine, C10H8N2

    Directory of Open Access Journals (Sweden)

    Shoaib Anwar

    2012-08-01

    Full Text Available The synthesis, structure and properties of the bimetallic layered coordination polymer, [KDy(C8H3NO63(C8H5NO6]n·2n(C10H9N2·5n(H2O = [KDy(Hptc3(H3ptc]n·2n(Hbipy·5n(H2O, are described. The Dy3+ ion is coordinated by three O,N,O-tridentate doubly-deprotonated pyridine tri-carboxylate (Hptc ligands to generate a fairly regular DyO6N3 tri-capped trigonal prism, with the N atoms acting as the caps. The potassium ion is coordinated by an O,N,O-tridentate H3ptc molecule as well as monodentate and bidentate Hptc ligands to result in an irregular KNO9 coordination geometry. The ligands bridge the metal-atom nodes into a bimetallic, layered, coordination polymer, which extends as corrugated layers in the (010 plane, with the mono-protonated bipyridine cations and water molecules occupying the inter-layer regions: Unlike related structures, there are no dysprosium–water bonds. Many O–HLO and N–HLO hydrogen bonds consolidate the structure. Characterization and bioactivity data are described. Crystal data: C52H42DyKN8O29, Mr = 1444.54, triclinic,  (No. 2, Z = 2, a = 9.188(2 Å, b = 15.7332(17 Å, c = 19.1664(19 Å, α = 92.797(6°, β = 92.319(7°, γ = 91.273(9°, V = 2764.3(7 Å3, R(F = 0.029, wR(F2 = 0.084.

  1. Thermodinamically stable phases in the CaO-SiO2-Al2O3-CaSO4-H2O closed system at 25 ºC. Application to cementitious systems

    Directory of Open Access Journals (Sweden)

    Blanco-Varela, M. T.

    2009-06-01

    Full Text Available One of the chief causes of cement and concrete deterioration is the loss of durability prompted by sulphate attack. The existing standards call for long test periods (2- 12 months. Thermodynamic modelling is a particularly appropriate technique for studying systems that only reach equilibrium in the long term. Used in the present study to establish the fields of thermodynamic stability for the phases in the CaO-SiO2-Al2O3-CaSO4-H2O system at 25 ºC. According to the model, gypsum is stable at sulphate ion concentrations of 1.23e-2 mol/kg and over, while ettringite exhibits stability at concentrations ranging from 7.64e-6 to 1.54e-2 mol/kg. Ettringite is compatible with all system phases except SH and gypsum only with ettringite, the C-S-H gels, AH3 and SH. None of the calcium aluminates or silicoaluminates in the system is compatible with gypsum: in its presence, they all decompose to cement deteriorating ettringite. Finally, the model revealed that the maximum sulphate concentration at which C-S-H gel is stable is slightly higher in systems with than without Al2O3.Uno de los principales problemas asociados al deterioro de cementos y hormigones es la pérdida de durabilidad por ataque de sulfatos. La normativa existente requiere largos tiempos de ensayo (2-12 meses. La modelización termodinámica es una técnica particularmente adecuada para el estudio de sistemas que alcanzan el equilibrio en tiempos largos. Aplicando esta metodología se han establecido los campos de estabilidad termodinámica de las fases del sistema CaO-SiO2-Al2O3-CaSO4-H2O a 25 ºC. El yeso es estable a partir de la [SO42-] = 1,23e-2 mol/kg, y la ettringita es estable en un rango de [SO42-] = 7,64e-6 -1,54e-2 mol/kg. La ettringita es compatible con todas las fases del sistema excepto con SH y el yeso sólo con la ettringita, los geles C-S-H, el AH3 y el SH. Ninguno de los aluminatos o silicoaluminatos cálcicos son compatibles con el yeso, en su presencia se descomponen

  2. Solubility Modeling of the Binary Systems Fe(NO3)3H2O, Co(NO3)2H2O and the Ternary System Fe(NO3)3–Co(NO3)2H2O with the Extended Universal Quasichemical (UNIQUAC) Model

    DEFF Research Database (Denmark)

    Arrad, Mouad; Kaddami, Mohammed; Goundali, Bahija El

    2016-01-01

    Solubility modeling in the binary system Fe(NO3)3H2O, Co(NO3)2H2O and the ternary system Fe(NO3)3–Co(NO3)2H2O is presented. The extended UNIQUAC model was applied to the thermodynamic assessment of the investigated systems. The model parameters obtained were regressed simultaneously using...... the available databank but with more experimental points, recently published in the open literature. A revision of previously published parameters for the cobalt ion and new parameters for the iron(III) nitrate system are presented. Based on this set of parameters, the equilibrium constants of hydrates...

  3. Dehydration of MoO 3 · 2H 2O: A Neutron Thermodiffractometry Study

    Science.gov (United States)

    Boudjada, N.; Rodríguez-Carvajal, J.; Anne, M.; Figlarz, M.

    1993-07-01

    A neutron powder thermodiffractometric study of the dehydration reactions MoO 3 · 2H 2O → MoO 3 · H 2O → MoO 3 has been carried out in order to investigate the topotactic mechanism previously reported. The topotactic character of the reactions is confirmed and an approximate model for the crystal structure of MoO 3 · H 2O is proposed. Quantitative data about the relative amount of the existing phases, as a function of temperature, have been deduced from multiphase profile analysis. The anomalous behavior of the cell parameters of MoO 3 · H 2O, at about 100°C, indicates the existence of a new phase transition. The evolution of the crystallite size of MoO 3 has also been obtained from the broadening of Bragg reflections at high temperature. The preferred direction of growth is along [021].

  4. Two new three-dimensional zinc phosphites templated by piperazine: [H2pip][Zn3(HPO3)4(H2O)2] and K[H2pip]0.5[Zn3(HPO3)4

    Science.gov (United States)

    Zhang, Xiao; Wang, Guo-Ming; Wang, Zong-Hua; Wang, Ying-Xia; Lin, Jian-Hua

    2014-01-01

    Two three-dimensional open-framework zinc phosphites with the same organically templated, [H2pip][Zn3(HPO3)4(H2O)2] (1) and K[H2pip]0.5[Zn3(HPO3)4] (2) (pip = piperazine), have been solvothermally synthesized and structurally characterized by IR, elemental analysis, thermogravimetric analysis, powder and single-crystal X-ray diffractions. Compound 1 consists of ZnO4 tetrahedra, [HPO3] pseudopyramids and [ZnO4(H2O)2] octahedra, which are linked through their vertexes to generate three-dimensional architecture with intersecting 8-membered channels along the [1 0 0], [0 0 1] and [1 0 1] directions. Compound 2 is constructed from strictly alternating ZnO4 tetrahedra and [HPO3] pseudopyramids, and exhibits (3,4)-connected inorganic framework with 8-, and 12-membered channels, in which the K+ and diprotonated H2pip2+ extra-framework cations reside, respectively. The coexistence of inorganic K+ and organic piperazine mixed templates in the structure is unique and, to the best of our knowledge, firstly observed in metal-phosphite materials. In addition, the participation of left-handed and right-handed helical chains in construction of the puckered 4.82 sheet structure in 2 is also noteworthy.

  5. Multicomponent Biginelli's synthesis of 3,4-dihydropyrimidin-2(1H-ones promoted by SnCl2.2H2O

    Directory of Open Access Journals (Sweden)

    Russowsky Dennis

    2004-01-01

    Full Text Available The ability of SnCl2.2H2O as catalyst to promote the Biginelli three-component condensation reaction from a diversity of aromatic aldehydes, ethyl acetoacetate and urea or thiourea is described. The reaction was carried out in acetonitrile or ethanol as solvents in neutral media and represents an improvement of the classical Biginelli protocol and an advantage in comparison with FeCl3.6H2O, NiCl2.6H2O and CoCl2.6H2O which were used with HCl as co-catalyst. The synthesis of 3,4-dihydropyrimidinones was achieved in good to excelent yields.

  6. Investigation into complexing in Re7-H3O+-SO42--H2O system

    International Nuclear Information System (INIS)

    Sinyakova, G.S.

    1979-01-01

    Using the methods of spectrophotometry and conductometry it is shown, that in the ReO 4 - -H 3 O + -SO 4 2- -H 2 O system interaction between rhenium (7) and sulfuric acid takes place in a wide concentration range. In low-acid solutions at pH 2.0-0.9 rhenium(7) complex with proton is formed at the ratio of 1:1 with lgK 1 =3.30+-0.02. In 1-10 mol. sulfuric acid observed is consecutive complexing at the rhenium(7) - sulfuric acid ratio in the complex of 1:1 and 1:2 respectively with lgK 2 =0.93+-0.13 and lgK 3 =0.34+-0.03. At the background of concentrated perchloric acid rhenium (7) and sodium sulfate form two complex compounds at rhenium (7) - sodium sulfate ratio of 1:1 and 1:2 with lgK 1 =1.86+-0.02 and lgK 2 =2.35+-0.03

  7. Atmospheric chemistry of CF3O radicals: Reaction with H2O

    DEFF Research Database (Denmark)

    Wallington, T.J.; Hurley, M.D.; Schneider, W.F.

    1993-01-01

    Evidence is presented that CF3O radicals react with H2O in the gas phase at 296 K to give CF3OH and OH radicals. This reaction is calculated to be exothermic by 1.7 kcal mol-I implying a surprisingly strong CF3O-H bond energy of 120 +/- 3 kcal mol-1. Results from a relative rate experimental study...... suggest that the rate constant for the reaction of CF3O radicals with H2O lies in the range (0.2-4.0) X 10(-17) cm3 molecule-1 s-1. Implications for the atmospheric chemistry of CF3O radicals are discussed....

  8. Synthesis and X-ray Crystallography of [Mg(H2O)6][AnO2(C2H5COO)3]2 (An = U, Np, or Pu).

    Science.gov (United States)

    Serezhkin, Viktor N; Grigoriev, Mikhail S; Abdulmyanov, Aleksey R; Fedoseev, Aleksandr M; Savchenkov, Anton V; Serezhkina, Larisa B

    2016-08-01

    Synthesis and X-ray crystallography of single crystals of [Mg(H2O)6][AnO2(C2H5COO)3]2, where An = U (I), Np (II), or Pu (III), are reported. Compounds I-III are isostructural and crystallize in the trigonal crystal system. The structures of I-III are built of hydrated magnesium cations [Mg(H2O)6](2+) and mononuclear [AnO2(C2H5COO)3](-) complexes, which belong to the AB(01)3 crystallochemical group of uranyl complexes (A = AnO2(2+), B(01) = C2H5COO(-)). Peculiarities of intermolecular interactions in the structures of [Mg(H2O)6][UO2(L)3]2 complexes depending on the carboxylate ion L (acetate, propionate, or n-butyrate) are investigated using the method of molecular Voronoi-Dirichlet polyhedra. Actinide contraction in the series of U(VI)-Np(VI)-Pu(VI) in compounds I-III is reflected in a decrease in the mean An═O bond lengths and in the volume and sphericity degree of Voronoi-Dirichlet polyhedra of An atoms.

  9. Ce2O3-SO3-H2O system at 150 and 200 deg C

    International Nuclear Information System (INIS)

    Belokoskov, V.I.; Trofimov, G.V.; Govorukhina, O.A.

    1978-01-01

    The solubility, solid phase composition and crystal characteristics in the Ce 2 O 3 -SO 3 -H 2 O system have been studied in a broad range of sulfuric acid concentrations (25 to 80% SO 3 ) at temperatures from 150 to 200 deg C. It has been established that in the system the equilibrium had been reached after 15 to 20 days. At 150 deg C, Ce 2 (SO 4 ) 3 x2H 2 O, Ce 2 (SO 4 ) 3 xH 2 O sulfates and Ce 2 (SO 4 ) 3 x3H 2 SO 4 acid salt crystallize in the system. At 200 deg C, the same sulfates crystallize in the system, except that the bisaturation points of the system are shifted, with respect to 150 deg C, into the region of higher SO 3 concentration and correspond to solutions with a SO 3 concentration of 57.8 and 65%. The solubility of cerium(3) at 150 deg C is about 0.5% Ce 2 O 3 . An increase in temperature up to 200 deg C leads to a slightly higher solubility of cerium sulfates

  10. Phase formation in the systems ZrO2-H2SO4-Na2SO4 (NaCl)-H2O

    International Nuclear Information System (INIS)

    Sozinova, Yu.P.; Motov, D.L.; Rys'kina, M.P.

    1988-01-01

    Formation of solid phases in the systems ZrO 2 - H 2 SO 4 - Na 2 SO 4 (NaCl) - H 2 O at 25 and 75 deg C is studied. Three basic Na 2 Zr(OH) 2 (SO 4 ) 2 x (0.2 - 0.4)H 2 O, NaZrOH(SO 4 ) 2 x H 2 O, NaZrO 0.5 (OH) 2 SO 4 x 2H 2 O and three normal sodium sulfatozirconates Na 2 Zr(SO 4 ) 3 x 3H 2 O, Na 4 Zr(SO 4 ) 4 x 3H 2 O, Na 6 Zr(SO 4 ) 5 x 4H 2 O have been isolated, their solubility and crystal optical properties are determined

  11. Molecular beam scattering experiments with polar molecules. 1. Differential elastic scattering of H2+NH3 and H2+H2O

    International Nuclear Information System (INIS)

    Bickes, R.W. Jr.; Scoles, G.; Smith, K.M.

    1974-01-01

    Differential elastic scattering cross sections with well resolved quantum oscillations have been measuremed for the systems H 2 +NH 3 and H 2 +H 2 O. Assuming a spherically symmetric interaction the data show that a simple spherical potential (i.e. Lennard-Jones) does not properly describe the scattering

  12. Chemical synthesis, characterization studies and reactivity of a catalytic material based on ZrO{sub 2}-H{sub 3}PW{sub 12}O{sub 40}; Sintesis quimica, estudios de caracterizacion y reactividad de un material catalitico a base de ZrO{sub 2}-H{sub 3}PW{sub 12}O{sub 40}

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez Enriquez, Juan Manuel; Garcia Alamilla, Ricardo; Paramo Garcia, Ulises; Rodrigo, Rebeca Silva [Instituto Tecnologico de Ciudad Madero, Tamaulipas (Mexico). Division de Estudios de Posgrado e Investigacion; Garcia Serrano, Luz Arcelia, E-mail: jmanuelher@hotmail.com [Instituto Politecnico Nacional, Mexico, D.F. (Mexico). Centro Interdisciplinario de Investigaciones y Estudios sobre Medio Ambiente

    2013-10-01

    In this work, the preparation and characterization of materials such as zirconium oxide (ZrO{sub 2}) and phosphotungstic acid promoted zirconium oxide (ZrO{sub 2}-H{sub 3}PW{sub 12}O{sub 40}) is presented. Physico-chemical characterization results showed that addition of H{sub 3}PW{sub 12}O{sub 40} acted as both a textural and chemical promoter of zirconium oxide. The incorporation of phosphotungstic acid into the ZrO{sub 2} matrix delayed the sintering of the material and stabilized ZrO{sub 2} in the tetragonal phase. ZrO{sub 2} acidity was also enhanced, developing strong acid sites on its surface. The Pt/ZrO{sub 2}-H{sub 3}PW{sub 12}O{sub 40} catalyst was active for n-pentane isomerization at 250 deg C, exhibiting high selectivity to iso-pentane (95%). This result is probably due to its suitable acidity (author)

  13. Study of the solubility, viscosity and density in Na+, Zn2+/Cl− − H2O, Na+ − Zn2+ − (H2PO2)− − H2O, Na+, Cl−/(H2PO2)− − H2O, and Zn2+, Cl−/(H2PO2)− − H2O ternary systems, and in Na+, Zn2+/Cl−, (H2PO2)−//H2O reciprocal quaternary system at 273.15 K

    International Nuclear Information System (INIS)

    Adiguzel, Vedat; Erge, Hasan; Alisoglu, Vahit; Necefoglu, Hacali

    2014-01-01

    Highlights: • The physicochemical properties of ternary and one quaternary have been studied. • Reciprocal quaternary systems’ solubility and phase equilibrium have been studied. • In all systems the solid phases have been found. • It was found that Zn(H 2 PO 2 ) 2 salt contains 70% of the general crystallization field. - Abstract: The solubility and the physicochemical properties (density, viscosity) in the Na-Zn- Cl-H 2 O), (Na + Zn + H 2 PO 2 + H 2 O), (Na + Cl + H 2 PO 2 + H 2 O), and (Zn + Cl + H 2 PO 2 + H 2 O) ternaries, and in Na + , Zn 2+ /Cl − , (H 2 PO 2 ) − //H 2 O reciprocal quaternary systems at T = 273.15 K were investigated by using the isothermal method. The diagrams of ternary salts systems, (NaCl + ZnCl 2 + H 2 O), (NaCl + NaH 2 PO 2 + H 2 O), (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), are plotted in figures 1–4. However, whole ions of reciprocal quaternary salt systems are plotted in figure 5. Additionally, the density and viscosity values of ternary systems vs. their corresponding composition values in weight per cent are plotted in figures 6–10. At the (i) (ZnCl 2 + Zn(H 2 PO 2 ) 2 + H 2 O), (ii) (NaCl + ZnCl 2 + H 2 O), (iii) (NaCl + NaH 2 PO 2 + H 2 O), (iv) (NaH 2 PO 2 + Zn(H 2 PO 2 ) 2 + H 2 O) ternary systems the solid phase compositions have been determined as: (i) Zn(H 2 PO 2 ) 2H 2 O, Zn(H 2 PO 2 ) 2 , ZnCl 22H 2 O, (ii) NaCl, 2NaCl ⋅ ZnCl 22H 2 O, and ZnCl 22H 2 O, (iii) NaCl and NaH 2 PO 2H 2 O, (iv) Zn(H 2 PO 2 ) 2H 2 O and NaH 2 PO 2H 2 O, respectively. On the other hand reciprocal quaternary system was observed as: ZnCl 22H 2 O, 2NaCl ⋅ ZnCl 22H 2 O, Zn(H 2 PO 2 ) 2H 2 O, NaH 2 PO 2H 2 O, NaCl. According to results, the least soluble salt was Zn(H 2 PO 2 ) 2 . The crystallization field of this salt, being the largest in comparison with those of other salts, occupied 70% of the general crystallization field

  14. The system Ba(H2PO4)2-Sr(H2PO4)2-H3PO4(30%)-H2O at 25, 40 and 60 deg C

    International Nuclear Information System (INIS)

    Taranenko, N.P.; Serebrennikova, G.M.; Stepin, B.D.; Oboznenko, Yu.V.

    1982-01-01

    The system Ba(H 2 PO 4 ) 2 -Sr(H 2 PO 4 ) 2 -H 3 PO 4 (30%)-H 2 O (25 deg C) belongs to eutonic type systems. Solubility isotherms of salt components at 40 and 60 deg C are calculated. Polytherms (25-60 deg C) of solubility of monosubstituted barium and strontium phosphates in 30-60% H 3 PO 4 are obtained. The value of cocrystallization coefficient of Sr 2 + and Ba(H 2 PO 4 ) 2 Dsub(Sr)=0.042+-0.005 remains stable in the temperature range of 25-60 deg C and concentrations 30-60% phosphoric acid at initial content [Sr 2 + ]=1x10 - 2 mass%

  15. Hydrothermal syntheses, structural, Raman, and luminescence studies of Cm[M(CN)2]3.3H2O and Pr[M(CN)2]3.3H2O (M=Ag, Au)

    International Nuclear Information System (INIS)

    Assefa, Zerihun; Haire, Richard G.; Sykora, Richard E.

    2008-01-01

    We have prepared Cm[Au(CN) 2 ] 3 .3H 2 O and Cm[Ag(CN) 2 ] 3 .3H 2 O as a part of our continuing investigations into the chemistry of the 5f-elements' dicyanometallates. Single crystals of Cm[Au(CN) 2 ] 3 .3H 2 O were obtained from the reaction of CmCl 3 and KAu(CN) 2 under mild hydrothermal conditions. Due to similarities in size, the related praseodymium compounds were also synthesized and characterized for comparison with the actinide systems. The compounds crystallize in the hexagonal space group P6 3 /mcm, where the curium and the transition metals interconnect through cyanide bridging. Crystallographic data (Mo Kα, λ=0.71073 A): Cm[Au(CN) 2 ] 3 .3H 2 O (1), a=6.6614(5) A, c=18.3135(13) A, V=703.77(9), Z=2; Pr[Au(CN) 2 ] 3 .3H 2 O (3), a=6.6662(8) A, c=18.497(3) A, V=711.83(17), Z=2; Pr[Ag(CN) 2 ] 3 .3H 2 O (4), a=6.7186(8) A, c=18.678(2) A, V=730.18(14), Z=2. The Cm 3+ and/or Pr 3+ ions are coordinated to six N-bound CN - groups resulting in a trigonal prismatic arrangement. Three oxygen atoms of coordinated water molecules tricap the trigonal prismatic arrangement providing a coordination number of nine for the f-elements. The curium ions in both compounds exhibit a strong red emission corresponding to the 6 D 7/2 → 8 S 7/2 transition. This transition is observed at 16,780 cm -1 , with shoulders at 17,080 and 16,840 cm -1 for the Ag complex, while the emission is red shifted by ∼100 cm -1 in the corresponding gold complex. The Pr systems also provide well-resolved emissions upon f-f excitation. - Graphical abstract: Coordination polymeric compounds between a trans-plutonium element, curium and transition metal ions, gold(I) and silver(I), were prepared using the hydrothermal synthetic procedure. The curium ion and the transition metals are interconnected through cyanide bridging. The Cm ion has a tricapped trigonal prismatic coordination environment with coordination number of nine. Detail photoluminescence studies of the complexes are also reported

  16. A Cadmium Anionic 1-D Coordination Polymer {[Cd(H2O6][Cd2(atr22-btc2(H2O4] 2H2O}n within a 3-D Supramolecular Charge-Assisted Hydrogen-Bonded and π-Stacking Network

    Directory of Open Access Journals (Sweden)

    Anas Tahli

    2016-03-01

    Full Text Available The hydrothermal reaction of 4,4′-bis(1,2,4-triazol-4-yl (btr and benzene-1,3,5-tricarboxylic acid (H3btc with Cd(OAc2·2H2O at 125 °C in situ forms 4-amino-1,2,4-triazole (atr from btr, which crystallizes to a mixed-ligand, poly-anionic chain of [Cd2(atr22-btc2(H2O4]2–. Together with a hexaaquacadmium(II cation and water molecules the anionic coordination-polymeric forms a 3-D supramolecular network of hexaaquacadmium(II-catena-[bis(4-amino-1,2,4-triazoletetraaquabis(benzene-1,3,5-tricarboxylatodicadmate(II] dihydrate, 1-D-{[Cd(H2O6][Cd2(atr22-btc2(H2O4] 2H2O}n which is based on hydrogen bonds (in part charge-assisted and π–π interactions.

  17. Ilyukhinite (H3O,Na)14Ca6Mn2Zr3Si26O72(OH)23H2O, a New Mineral of the Eudialyte Group

    Science.gov (United States)

    Chukanov, N. V.; Rastsvetaeva, R. K.; Rozenberg, K. A.; Aksenov, S. M.; Pekov, I. V.; Belakovsky, D. I.; Kristiansen, R.; Van, K. V.

    2017-12-01

    A new eudialyte-group mineral, ilyukhinite, ideally (H3O,Na)14Ca6Mn2Zr3Si26O72(OH)2 · 3H2O, has been found in peralkaline pegmatite at Mt. Kukisvumchorr, Khibiny alkaline pluton, Kola Peninsula, Russia. It occurs as brownish orange, with vitreous luster anhedral grains up to 1 mm across in hydrothermally altered peralkaline rock, in association with aegirine, murmanite, albite, microcline, rhabdophane-(Ce), fluorite, sphalerite and molybdenite. The Mohs hardness is 5; cleavage is not observed. D meas 2.67(2), D calc 2.703 g/cm3. Ilyukhinite is optically uniaxial (-): ω = 1.585(2), ɛ = 1.584(2). The IR spectrum is given. The average chemical composition of ilyukhinite (wt %; electron microprobe, ranges given in parentheses; H2O determined by gas chromatography) is as follows: 3.07 (3.63-4.43) Na2O, 0.32 (0.28-0.52) K2O, 10.63 (10.26-10.90) CaO, 3.06 (2.74-3.22) MnO, 1.15 (0.93-1.37) FeO, 0.79 (0.51-0.89) La2O3, 1.21 (0.97-1.44) Ce2O3, 0.41 (0.30-0.56) Nd2O3, 0.90 (0.77-1.12) TiO2, 10.94 (10.15-11.21) ZrO2, 1.40 (0.76-1.68) Nb2O5, 51.24 (49.98-52.28) SiO2, 1.14 (0.89-1.37) SO3, 0.27 (0.19—0.38) Cl, 10.9(5 )H2O,-0.06-O = C1, total is 98.27. The empirical formula is H36.04(Na3.82K0.20)(Ca5.65Ce0.22La0.14Nd0.07)(Mn1.285Fe0.48)(Zr2.645Ti0.34)Nb0.31Si25.41S0.42Cl0.23O86.82. The crystal structure has been solved ( R = 0.046). Ilyukhinite is trigonal, R3 m; a = 14.1695(6) Å, b = 31.026(1) Å, V = 5394.7(7) Å3, Z = 3. The strongest XRD reflections [ d, Å (I, %) ( hkl)] are 11.44 (82) (101), 7.09 (70) (110), 6.02 (44) (021), 4.371 (89) 205), 3.805 (47) (303, 033), 3.376 (41) (131), 2.985 (100) (315, 128), 2.852 (92) (404). Ilyukhinite was named in memory of Vladimir V. Ilyukhin (1934-1982), an outstanding Soviet crystallographer. The type specimen of ilyukhinite has been deposited in the collection of the Natural History Museum, University of Oslo, Norway.

  18. Co3(PO42·4H2O

    Directory of Open Access Journals (Sweden)

    Yang Kim

    2008-10-01

    Full Text Available Single crystals of Co3(PO42·4H2O, tricobalt(II bis[orthophosphate(V] tetrahydrate, were obtained under hydrothermal conditions. The title compound is isotypic with its zinc analogue Zn3(PO42·4H2O (mineral name hopeite and contains two independent Co2+ cations. One Co2+ cation exhibits a slightly distorted tetrahedral coordination, while the second, located on a mirror plane, has a distorted octahedral coordination environment. The tetrahedrally coordinated Co2+ is bonded to four O atoms of four PO43− anions, whereas the six-coordinate Co2+ is cis-bonded to two phosphate groups and to four O atoms of four water molecules (two of which are located on mirror planes, forming a framework structure. In addition, hydrogen bonds of the type O—H...O are present throughout the crystal structure.

  19. Cross sections for Scattering and Mobility of OH- and H3 O+ ions in H2 O

    Science.gov (United States)

    Petrovic, Zoran; Stojanovic, Vladimir; Maric, Dragana; Jovanovic, Jasmina

    2016-05-01

    Modelling of plasmas in liquids and in biological and medical applications requires data for scattering of all charged and energetic particles in water vapour. We present swarm parameters for OH- and H3 O+, as representatives of principal negative and positive ions at low pressures in an attempt to provide the data that are not yet available. We applied Denpoh-Nanbu procedure to calculate cross section sets for collisions of OH- and H3 O+ ions with H2 O molecule. Swarm parameters for OH- and H3 O+ ions in H2 O are calculated by using a well tested Monte Carlo code for a range of E / N(E -electric field, N-gas density) at temperature T = 295 K, in the low pressure limit. Non-conservative processes were shown to strongly influence the transport properties even for OH- ions above the average energy of 0.2 eV(E / N >200 Td). The data are valid for low pressure water vapour or small amounts in mixtures. They will provide a basis for calculating properties of ion-water molecule clusters that are most commonly found at higher pressures and for modelling of discharges in liquids. Acknowledgment to Ministry of Education, Science and Technology of Serbia.

  20. Crystal structures of hydrates of simple inorganic salts. III. Water-rich aluminium halide hydrates: AlCl3 · 15H2O, AlBr3 · 15H2O, AlI3 · 15H2O, AlI3 · 17H2O and AlBr3 · 9H2O.

    Science.gov (United States)

    Schmidt, Horst; Hennings, Erik; Voigt, Wolfgang

    2014-09-01

    Water-rich aluminium halide hydrate structures are not known in the literature. The highest known water content per Al atom is nine for the perchlorate and fluoride. The nonahydrate of aluminium bromide, stable pentadecahydrates of aluminium chloride, bromide and iodide, and a metastable heptadecahydrate of the iodide have now been crystallized from low-temperature solutions. The structures of these hydrates were determined and are discussed in terms of the development of cation hydration spheres. The pentadecahydrate of the chloride and bromide are isostructural. In AlI(3) · 15H2O, half of the Al(3+) cations are surrounded by two complete hydration spheres, with six H2O in the primary and 12 in the secondary. For the heptadecahydrate of aluminium iodide, this hydration was found for every Al(3+).

  1. Mechanism of intercalation in protonic conductors: case of HUP (H3OUO2PO4, 3H2O) and the corresponding xerogel [(UO2)sub(1.5-x) PO4Hsub(2x),2H2O

    International Nuclear Information System (INIS)

    Colomban, P.; Pham Thi, M.

    1985-01-01

    Intercalation of acetone alkylammonium, methylviologen and cobalticinium ions in HUP framework (H 3 OUO 2 PO 4 .3H 2 O) have been studied with different methods (IR and Raman spectroscopies, X-ray diffraction, DSC and scanning electron microscopy). Various reactions have been pointed out: i.e. proton transfer from H 3 O + to PO 4 3- , ionisation of cobaltocene into cobalticinium. Species orientation is discussed and its influence on conductivity and phase transitions [fr

  2. Systems Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O at 25 deg C. Sistemy Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O pri 25 grad S

    Energy Technology Data Exchange (ETDEWEB)

    Skvortsov, V G; Sadetdinov, Sh V; Akimov, V M; Mitrasov, Yu N; Petrova, O V; Klopov, Yu N [Chuvashskij Gosudarstvennyj Pedagogicheskij Inst., Cheboksary (Russian Federation) Universitet Druzhby Narodov, Moscow (Russian Federation)

    1994-02-01

    Phase equilibriums in the Li[sub 2]B[sub 4]O[sub 7] (Na[sub 2]B[sub 4]O[sub 7], K[sub 2]B[sub 4]O[sub 7])-N[sub 2]H[sub 3]H[sub 4]OH-H[sub 2]O systems were investigated by methods of isothermal solubility, refractometry and PH-metry at 25 deg C for the first time. Lithium and sodium tetraborates was established to form phases of changed composition mM[sub 2]B[sub 4]O[sub 7][center dot]nN[sub 2]H[sub 3]C[sub 2]H[sub 4]OH[center dot]XH[sub 2]O, where M=Li, Na with hydrazine ethanol. K[sub 2]B[sub 4]O[sub 7][center dot]4H[sub 2]O precipitates in solid phase in the case of potassium salt. Formation of isomorphous mixtures was supported by X-ray diffraction and IR spectroscopy methods.

  3. Removal of diethyl phthalate from water solution by adsorption, photo-oxidation, ozonation and advanced oxidation process (UV/H{sub 2}O{sub 2}, O{sub 3}/H{sub 2}O{sub 2} and O{sub 3}/activated carbon)

    Energy Technology Data Exchange (ETDEWEB)

    Medellin-Castillo, Nahum A. [Centro de Investigacion y Estudios de Posgrado, Facultad de Ingenieria, Universidad Autonoma de San Luis Potosi, Av. Dr. M. Nava No.6, San Luis de Potosi, 78290 (Mexico); Ocampo-Perez, Raul [Centro de Investigacion y Estudios de Posgrado, Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, San Luis Potosi, 78290 (Mexico); Departamento de Quimica Inorganica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain); Leyva-Ramos, Roberto [Centro de Investigacion y Estudios de Posgrado, Facultad de Ciencias Quimicas, Universidad Autonoma de San Luis Potosi, San Luis Potosi, 78290 (Mexico); Sanchez-Polo, Manuel [Departamento de Quimica Inorganica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain); Rivera-Utrilla, Jose, E-mail: jrivera@ugr.es [Departamento de Quimica Inorganica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain); Mendez-Diaz, Jose D. [Departamento de Quimica Inorganica, Facultad de Ciencias, Universidad de Granada, 18071, Granada (Spain)

    2013-01-01

    The objective of this work was to compare the effectiveness of conventional technologies (adsorption on activated carbon, AC, and ozonation) and technologies based on advanced oxidation processes, AOPs, (UV/H{sub 2}O{sub 2}, O{sub 3}/AC, O{sub 3}/H{sub 2}O{sub 2}) to remove phthalates from aqueous solution (ultrapure water, surface water and wastewater). Diethyl phthalate (DEP) was chosen as a model pollutant because of its high water solubility (1080 mg/L at 293 K) and toxicity. The activated carbons showed a high adsorption capacity to adsorb DEP in aqueous solution (up to 858 mg/g), besides the adsorption mechanism of DEP on activated carbon is governed by dispersive interactions between {pi} electrons of its aromatic ring with {pi} electrons of the carbon graphene planes. The photodegration process showed that the pH solution does not significantly affect the degradation kinetics of DEP and the first-order kinetic model satisfactorily fitted the experimental data. It was observed that the rate of decomposition of DEP with the O{sub 3}/H{sub 2}O{sub 2} and O{sub 3}/AC systems is faster than that with only O{sub 3}. The technologies based on AOPs (UV/H{sub 2}O{sub 2}, O{sub 3}/H{sub 2}O{sub 2}, O{sub 3}/AC) significantly improve the degradation of DEP compared to conventional technologies (O{sub 3}, UV). AC adsorption, UV/H{sub 2}O{sub 2}, O{sub 3}/H{sub 2}O{sub 2}, and O{sub 3}/AC showed a high yield to remove DEP; however, the disadvantage of AC adsorption is its much longer time to reach maximum removal. The best system to treat water (ultrapure and natural) polluted with DEP is the O{sub 3}/AC one since it achieved the highest DEP degradation and TOC removal, as well as the lower water toxicity. -- Highlights: Black-Right-Pointing-Pointer Activated carbons showed a high adsorption capacity (up to 858 mg/g) to remove DEP. Black-Right-Pointing-Pointer The pH solution did not significantly affect the photodegradation kinetics of DEP. Black

  4. Hydrogen-bonded Three-Dimensional Networks Encapsulating One-dimensional Covalent Chains: [Cu(3-ampy)(H2O)4](SO4)·(H2O) (3-ampy = 3-Aminopyridine)

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    A three-dimensional complex [Cu(3-ampy)(H2O)4](SO4)·(H2O) (3-ampy = 3-aminopyridine) has been synthesized. Crystallographic data: C5H16CuN2O9S, Mr = 343.80, triclinic, space group P, a = 7.675(2), b = 8.225(3), c = 10.845(3) (A), α= 86.996(4), β = 76.292(4),γ = 68.890(4)°, V = 620.0(3) (A)3, Z = 2, Dc = 1.841 g/cm3, F(000) = 354 and μ = 1.971 mm-1. The structure was refined to R = 0.0269 and wR = 0.0659 for 1838 observed reflections (I > 2σ(Ⅰ)). The structure consists of [Cu(3-ampy)(H2O)4]2+ cations, SO42- anions and lattice water molecules. 3-Ampy acting as a bidentate bridging ligand generates a 1D covalent chain. A supramolecular 2D framework is formed through π-π stacking of pyridine rings. The lattice water molecules and SO42- anions are located between the adjacent 2D frameworks. The hydrogen bonding interactions from lattice water molecules and SO42- anions to coordinate water extend the 2D framework into a 3D network.

  5. Selective photocatalytic reduction of CO{sub 2} by H{sub 2}O/H{sub 2} to CH{sub 4} and CH{sub 3}OH over Cu-promoted In{sub 2}O{sub 3}/TiO{sub 2} nanocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Tahir, Muhammad, E-mail: mtahir@cheme.utm.my [Chemical Reaction Engineering Group (CREG), Faculty of Chemical and Energy Engineering, Universiti Teknologi Malaysia, 81310, UTM, Johor Bahru, Johor (Malaysia); Department of Chemical Engineering, COMSATS Institute of Information Technology, Lahore, Punjab (Pakistan); Tahir, Beenish; Saidina Amin, Nor Aishah; Alias, Hajar [Chemical Reaction Engineering Group (CREG), Faculty of Chemical and Energy Engineering, Universiti Teknologi Malaysia, 81310, UTM, Johor Bahru, Johor (Malaysia)

    2016-12-15

    Highlights: • Cu-promoted In{sub 2}O{sub 3}/TiO{sub 2} nanocatalysts tested for CO{sub 2} photoreduction with H{sub 2}O/H{sub 2}. • Production of CH{sub 4} and CH{sub 3}OH depends on reductants type and metal-loading to TiO{sub 2}. • CH{sub 4} production over Cu-In/TiO{sub 2} was 1.5 fold more than In/TiO{sub 2} and 5 times the TiO{sub 2}. • The Cu-promoted CH{sub 3}OH production while In gave more CH{sub 4} with water vapors. • The H{sub 2} reductant gave negative effect for CH{sub 4} but enhanced CH{sub 3}OH production. - Abstract: Photocatalytic CO{sub 2} reduction by H{sub 2}O and/or H{sub 2} reductant to selective fuels over Cu-promoted In{sub 2}O{sub 3}/TiO{sub 2} photocatalyst has been investigated. The samples, prepared via a simple and direct sol-gel method, were characterized by XRD, SEM, TEM, XPS, N{sub 2} adsorption-desorption, UV–vis diffuse reflectance, Raman and PL spectroscopy. Cu and In loaded into TiO{sub 2}, oxidized as Cu{sup 2+} and In{sup 3+}, promoted efficient separation of photo-generated electron/hole pairs (e{sup −}/h{sup +}). The results indicate that the reduction rate of CO{sub 2} by H{sub 2}O to CH{sub 4} approached to 181 μmol g{sup −1} h{sup −1} using 0.5% Cu-3% In{sub 2}O{sub 3}/TiO{sub 2} catalyst, a 1.53 fold higher than the production rate over the 3% In{sub 2}O{sub 3}/TiO{sub 2} and 5 times the amount produced over the pure TiO{sub 2}. In addition, Cu was found to promote efficient production of CH{sub 3}OH and yield rate reached to 68 μmol g{sup −1} h{sup −1} over 1% Cu-3% In{sub 2}O{sub 3}/TiO{sub 2} catalyst. This improvement was attributed to charge transfer property and suppressed recombination rate by Cu-metal. More importantly, H{sub 2} reductant was less favorable for CH{sub 4} production, yet a significant amount of CH{sub 4} and CH{sub 3}OH were obtained using a mixture of H{sub 2}O/H{sub 2} reductant. Therefore, Cu-loaded In{sub 2}O{sub 3}/TiO{sub 2} catalyst has shown to be capable for

  6. 1,5-Dimethyl-2-phenyl-1H-pyrazol-3(2H-one–4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] (1/1

    Directory of Open Access Journals (Sweden)

    Krzysztof Lyczko

    2013-01-01

    Full Text Available The asymmetric unit of the title compound, C11H12N2O·C25H28N4O2, contains two different molecules. The smaller is known as antipyrine [systematic name: 1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one] and the larger is built up from two antypirine molecules which are connected through a C atom of the pyrazolone ring to a central propanyl part [systematic name: 4,4′-(propane-2,2-diylbis[1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one]. Intramolecular C—H...O hydrogen bonds occur in the latter molecule. In the crystal, C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001.

  7. [H3N(CH2)4NH3]2[Al4(C2O4)(H2PO4)2(PO4)4].4[H2O]: A new layered aluminum phosphate-oxalate

    International Nuclear Information System (INIS)

    Peng Li; Li Jiyang; Yu Jihong; Li Guanghua; Fang Qianrong; Xu Ruren

    2005-01-01

    A new layered inorganic-organic hybrid aluminum phosphate-oxalate [H 3 N(CH 2 ) 4 NH 3 ] 2 [Al 4 (C 2 O 4 )(H 2 PO 4 ) 2 (PO 4 ) 4 ].4[H 2 O](AlPO-CJ25) has been synthesized hydrothermally, by using 1,4-diaminobutane (DAB) as structure-directing agent. The structure has been solved by single-crystal X-ray diffraction analysis and further characterized by IR, 31 P MAS NMR, TG-DTA as well as compositional analyses. Crystal data: the triclinic space group P-1, a=8.0484(7) A, b=8.8608(8) A, c=13.2224(11) A, α=80.830(6) deg. , β=74.965(5) deg. , γ=78.782(6) deg. , Z=2, R 1[ I >2 σ ( I )] =0.0511 and wR 2(alldata) =0.1423. The alternation of AlO 4 tetrahedra and PO 4 tetrahedra gives rise to the four-membered corner-sharing chains, which are interconnected through AlO 6 octahedra to form the layered structure with 4,6-net sheet. Interestingly, oxalate ions are bis-bidentately bonded by participating in the coordination of AlO 6 , and bridging the adjacent AlO 6 octahedra. The layers are held with each other through strong H-bondings between the terminal oxygens. The organic ammonium cations and water molecules are located in the large cavities between the interlayer regions. -- Graphical abstract: The alternation of AlO 4 tetrahedra and PO 4 tetrahedra gives rise to the four-membered corner-sharing chains, which are interconnected through AlO 6 octahedra to form the layered structure with 4,6-net sheet. Oxalate ions are bis-bidentately boned by participating in the coordination of AlO 6 , and bridging the adjacent AlO 6 octahedra

  8. A neodymium(III)-ammonium complex involving oxalate and carbonate ligands: (NH4)2[Nd2(C2O4)3(CO3)(H2O)].H2O.

    Science.gov (United States)

    Trombe, Jean-Christian; Galy, Jean; Enjalbert, Renée

    2002-10-01

    The title compound, diammonium aqua-mu-carbonato-tri-mu-oxalato-dineodymium(III) hydrate, (NH(4))(2)[Nd(2)(CO(3))(C(2)O(4))(3)(H(2)O)].H(2)O, involving the two ligands oxalate and carbonate, has been prepared hydrothermally as single crystals. The Nd atoms form a tetranuclear unit across the inversion centre at (1/2, 1/2, 1/2). Starting from this tetranuclear unit, the oxalate ligands serve to develop a three-dimensional network. The carbonate group acts as a bis-chelating ligand to two Nd atoms, and is monodentate to a third Nd atom. The oxalate groups are all bis-chelating. The two independent Nd atoms are ninefold coordinated and the coordination polyhedron of these atoms is a distorted monocapped antiprism.

  9. Co3(PO4)2·4H2O

    Science.gov (United States)

    Lee, Young Hoon; Clegg, Jack K.; Lindoy, Leonard F.; Lu, G. Q. Max; Park, Yu-Chul; Kim, Yang

    2008-01-01

    Single crystals of Co3(PO4)2·4H2O, tricobalt(II) bis­[ortho­phosphate(V)] tetra­hydrate, were obtained under hydro­thermal conditions. The title compound is isotypic with its zinc analogue Zn3(PO4)2·4H2O (mineral name hopeite) and contains two independent Co2+ cations. One Co2+ cation exhibits a slightly distorted tetra­hedral coordination, while the second, located on a mirror plane, has a distorted octa­hedral coordination environment. The tetra­hedrally coordinated Co2+ is bonded to four O atoms of four PO4 3− anions, whereas the six-coordinate Co2+ is cis-bonded to two phosphate groups and to four O atoms of four water mol­ecules (two of which are located on mirror planes), forming a framework structure. In addition, hydrogen bonds of the type O—H⋯O are present throughout the crystal structure. PMID:21200978

  10. Magnetocaloric effect in gadolinium-oxalate framework Gd2(C2O4)3(H2O)6⋅(0⋅6H2O)

    International Nuclear Information System (INIS)

    Sibille, Romain; Didelot, Emilie; Mazet, Thomas; Malaman, Bernard; François, Michel

    2014-01-01

    Magnetic refrigerants incorporating Gd 3+ ions and light organic ligands offer a good balance between isolation of the magnetic centers and their density. We synthesized the framework material Gd 2 (C 2 O 4 ) 3 (H 2 O) 6 ⋅0.6H 2 O by a hydrothermal route and characterized its structure. The honeycomb lattice of Gd 3+ ions interlinked by oxalate ligands in the (a,c) plane ensures their decoupling in terms of magnetic exchange interactions. This is corroborated by magnetic measurements indicating negligible interactions between the Gd 3+ ions in this material. The magnetocaloric effect was evaluated from isothermal magnetization measurements. The maximum entropy change −ΔS M max reaches 75.9 mJ cm −3 K −1 (around 2 K) for a moderate field change (2 T)

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

    International Nuclear Information System (INIS)

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

    1986-01-01

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

  12. The crystal structure of Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Winkler, Verena; Schlosser, Marc; Pfitzner, Arno [Regensburg Univ. (Germany). Inst. fuer Anorganische Chemie

    2016-08-01

    A reinvestigation of the alkali metal thiosulfates has led to the new phase Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. At first cesium thiosulfate monohydrate was obtained as a byproduct of the synthesis of Cs{sub 4}In{sub 2}S{sub 5}. Further investigations were carried out using the traditional synthesis reported by J. Meyer and H. Eggeling. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O crystallizes in transparent, colorless needles. The crystal structure of the title compound was determined by single crystal X-ray diffraction at room temperature: space group C2/m (No. 12), unit cell dimensions: a = 11.229(4), b = 5.851(2), c = 11.260(5) Aa, β = 95.89(2) , with Z = 4 and a cell volume of V = 735.9(5) Aa{sup 3}. The positions of all atoms including the hydrogen atoms were located in the structure refinement. Cs{sub 2}S{sub 2}O{sub 3}.H{sub 2}O is isotypic with Rb{sub 2}S{sub 2}O{sub 3}.H{sub 2}O. Isolated tetrahedra [S{sub 2}O{sub 3}]{sup 2-} are coordinated by the alkali metal cations, and in addition they serve as acceptors for hydrogen bonding. For both Cs atoms the shortest distances are observed to oxygen atoms of the S{sub 2}O{sub 3}{sup 2-} anions whereas the terminating sulfur atom has its shortest contacts to the water hydrogen atoms. Thus, an extended hydrogen bonding network is formed. The title compound has also been characterized by IR spectroscopy. IR spectroscopy reveals the vibrational bands of the water molecules at 3385 cm{sup -1}. They show a red shift in the OH stretching and bending modes as compared to free water. This is due both to the S..H hydrogen bonding and to the coordination of H{sub 2}O molecules to the cesium atoms.

  13. Ni/La2O3 catalyst containing low content platinum-rhodium for the dehydrogenation of N2HH2O at room temperature

    Science.gov (United States)

    O, Song-Il; Yan, Jun-Min; Wang, Hong-Li; Wang, Zhi-Li; Jiang, Qing

    2014-09-01

    Ni/La2O3 nanocatalyst with Pt and Rh content as low as 5 mol%, respectively, is successfully synthesized by a facile co-reduction method in the presence of hexadecyl trimethyl ammonium chloride aqueous solution under ambient atmosphere. Interestingly, the resulted Ni/La2O3 catalyst with low cost exhibits excellent catalytic activity to dehydrogenation of hydrous hydrazine (N2HH2O), producing hydrogen with 100% selectivity at room temperature (298 K), which represents a promising step toward the practical application for N2HH2O system on fuel cells.

  14. H-D exchange in metal carbene complexes: Structure of cluster (μ-H)(μ-OCD3)Os3(CO)9{:C(CD3)NC2H8O}

    Science.gov (United States)

    Savkov, Boris; Maksakov, Vladimir; Kuratieva, Natalia

    2015-10-01

    X-ray and spectroscopic data for the new complex (μ-H)(μ-OCH3)Os3(CO)9{:C(CD3)NC2H8O} (2) obtained in the reaction of the (μ-H)(μ-Cl)Os3(CO)9{:C(CH3)NC2H8O} (1) with NaOCD3 in CD3OD solution are reported. It is shown that cluster 1 has the property of CH-acidity inherent of Fisher type carbenes. This had demonstrated using hydrogen deuterium exchange reaction in the presence of a strong base. Bridging chlorine to metoxide ligand substitution takes place during the reaction. The molecular structure of 2 is compared with known analogues.

  15. Study of NaBH4 reaction with RhCl3·4H2O and H2PtCl6·6H2O in dimethylformamide

    International Nuclear Information System (INIS)

    Khain, V.S.; Val'kova, V.P.

    1988-01-01

    Data on study of NaBH 4 reactions with RhCl 3 x4H 2 O and H 2 PtCl 6 x6H 2 O in dimethylformamide, which is a good solvent of both complex hydride and compounds of platinum metals are presented. Rhodium (3) and platinum (4) reduction by sodium tetrahydridoborate in dimethylformamide proceeds quantitatively up to element state. Depositions of powder-like rhodium and platinum or their sols stable up to 8 months are formed depending on the ratio of concentrations of the reacting substances. Stoichiometry of redox-reactions is established based on spectrophotometric, gasovolumetric measurements,

  16. Reactions of 11C recoil atoms in the systems H2O-NH3, H2O-CH4 and NH3-CH4

    International Nuclear Information System (INIS)

    Nebeling, B.

    1988-11-01

    In this study the chemical reactions of recoil carbon 11 in the binary gas mixtures H 2 O-NH 3 , H 2 O-CH 4 and NH 3 -CH 4 in different mixing ratios as well as in solid H 2 O and in a solid H 2 O-NH 3 mixture were analyzed in dependence of the dose. The analyses were to serve e.g. the simulation of chemical processes caused by solar wind, solar radiation and cosmic radiation in the coma and core of comets. They were to give further information about the role of the most important biogeneous element carbon, i.e. carbon, in the chemical evolution of the solar system. Besides the actual high energy processes resulting in the so-called primary products, also the radiation-chemical changes of the primary products were also observed in a wide range of dosing. The generation of the energetic 11 C atoms took place according to the target composition by the nuclear reactions 14 N(p,α) 11 C, 12 C( 3 He,α) 11 C or the 16 O(p,αpn) 11 C reaction. The identification of the products marked with 11 C was carried out by means of radio gas chromatography or radio liquid chromatography (HPLC). (orig./RB) [de

  17. The Cs2SO4-Ce2(SO4)3-H2SO4-H2O system at 150 and 200 deg C

    International Nuclear Information System (INIS)

    Bondar', S.A.; Belokoskov, V.I.; Trofimov, G.V.

    1982-01-01

    Solubility in the system Cs 2 SO 4 -Ce 2 (SO 4 ) 3 -H 2 SO 4 -H 2 O using the isothermal method at 150 and 200 deg C at molar ratios Cs 2 SO 4 :Ce 2 (SO 4 ) 3 =1:5 and conditions of sulfate crystallization Cs 2 SO 4 xCe 2 (SO 4 ) 3 , Ce 2 (SO 4 ) 3 x0.5H 2 SO 4 xnH 2 O (n=2-3) and Ce 2 (SO 4 ) 3 x3H 2 SO 4 are determined. Double sulfate Cs 2 SO 4 xCe 2 (SO 4 ) 3 is studied using the methods of crystallooptical, thermal, X-ray phase analyses and IR spectroscopy

  18. High-resolution photoelectron spectroscopy of TiO3H2-: Probing the TiO2- + H2O dissociative adduct

    Science.gov (United States)

    DeVine, Jessalyn A.; Abou Taka, Ali; Babin, Mark C.; Weichman, Marissa L.; Hratchian, Hrant P.; Neumark, Daniel M.

    2018-06-01

    Slow electron velocity-map imaging spectroscopy of cryogenically cooled TiO3H2- anions is used to probe the simplest titania/water reaction, TiO20/- + H2O. The resultant spectra show vibrationally resolved structure assigned to detachment from the cis-dihydroxide TiO(OH)2- geometry based on density functional theory calculations, demonstrating that for the reaction of the anionic TiO2- monomer with a single water molecule, the dissociative adduct (where the water is split) is energetically preferred over a molecularly adsorbed geometry. This work represents a significant improvement in resolution over previous measurements, yielding an electron affinity of 1.2529(4) eV as well as several vibrational frequencies for neutral TiO(OH)2. The energy resolution of the current results combined with photoelectron angular distributions reveals Herzberg-Teller coupling-induced transitions to Franck-Condon forbidden vibrational levels of the neutral ground state. A comparison to the previously measured spectrum of bare TiO2- indicates that reaction with water stabilizes neutral TiO2 more than the anion, providing insight into the fundamental chemical interactions between titania and water.

  19. D/H fractionation in the H2-H2O system at supercritical water conditions: Compositional and hydrogen bonding effects

    Science.gov (United States)

    Foustoukos, Dionysis I.; Mysen, Bjorn O.

    2012-06-01

    A series of experiments has been conducted in the H2-D2-D2O-H2O-Ti-TiO2 system at temperatures ranging from 300 to 800 °C and pressures between ∼0.3 and 1.3 GPa in a hydrothermal diamond anvil cell, utilizing Raman spectroscopy as a quantitative tool to explore the relative distribution of hydrogen and deuterium isotopologues of the H2 and H2O in supercritical fluids. In detail, H2O-D2O solutions (1:1) were reacted with Ti metal (3-9 h) in the diamond cell, leading to formation of H2, D2, HD, and HDO species through Ti oxidation and H-D isotope exchange reactions. Experimental results obtained in situ and at ambient conditions on quenched samples indicate significant differences from the theoretical estimates of the equilibrium thermodynamic properties of the H-D exchange reactions. In fact, the estimated enthalpy for the H2(aq)-D2(aq) disproportionation reaction (ΔHrxn) is about -3.4 kcal/mol, which differs greatly from the +0.16 kcal/mol predicted for the exchange reaction in the gas phase by statistical mechanics models. The exothermic behavior of the exchange reaction implies enhanced stability of H2 and D2 relative to HD. Accordingly, the significant energy difference of the internal H2(aq)-D2(aq)-HD(aq) equilibrium translates to strong differences of the fractionation effects between the H2O-H2 and D2O-D2 isotope exchange relationships. The D/H fractionation factors between H2O-H2(aq) and D2O-D2(aq) differ by 365‰ in the 600-800 °C temperature range, and are indicative of the greater effect of D2O contribution to the δD isotopic composition of supercritical fluids. The negative ΔHrxn values for the H2(aq)-D2(aq)-HD(aq) equilibrium and the apparent decrease of the equilibrium constant with increasing temperature might be because of differences of the Henry’s law constant between the H- and D-bearing species dissolved in supercritical aqueous solutions. Such effects may be attributed to the stronger hydrogen bonding in the O-H⋯O relative to the

  20. Degradation mechanism of alachlor during direct ozonation and O(3)/H(2)O(2) advanced oxidation process.

    Science.gov (United States)

    Qiang, Zhimin; Liu, Chao; Dong, Bingzhi; Zhang, Yalei

    2010-01-01

    The degradation of alachlor by direct ozonation and advanced oxidation process O(3)/H(2)O(2) was investigated in this study with focus on identification of degradation byproducts. The second-order reaction rate constant between ozone and alachlor was determined to be 2.5+/-0.1M(-1)s(-1) at pH 7.0 and 20 degrees C. Twelve and eight high-molecular-weight byproducts (with the benzene ring intact) from alachlor degradation were identified during direct ozonation and O(3)/H(2)O(2), respectively. The common degradation byproducts included N-(2,6-diethylphenyl)-methyleneamine, 8-ethyl-3,4-dihydro-quinoline, 8-ethyl-quinoline, 1-chloroacetyl-2-hydro-3-ketone-7-acetyl-indole, 2-chloro-2',6'-diacetyl-N-(methoxymethyl)acetanilide, 2-chloro-2'-acetyl-6'-ethyl-N-(methoxymethyl)-acetanilide, and two hydroxylated alachlor isomers. In direct ozonation, four more byproducts were also identified including 1-chloroacetyl-2,3-dihydro-7-ethyl-indole, 2-chloro-2',6'-ethyl-acetanilide, 2-chloro-2',6'-acetyl-acetanilide and 2-chloro-2'-ethyl-6'-acetyl-N-(methoxymethyl)-acetanilide. Degradation of alachlor by O(3) and O(3)/H(2)O(2) also led to the formation of low-molecular-weight byproducts including formic, acetic, propionic, monochloroacetic and oxalic acids as well as chloride ion (only detected in O(3)/H(2)O(2)). Nitrite and nitrate formation was negligible. Alachlor degradation occurred via oxidation of the arylethyl group, N-dealkylation, cyclization and cleavage of benzene ring. After O(3) or O(3)/H(2)O(2) treatment, the toxicity of alachlor solution examined by the Daphnia magna bioassay was slightly reduced. 2009 Elsevier Ltd. All rights reserved.

  1. Lithium recovery from salt lake brine by H2TiO3.

    Science.gov (United States)

    Chitrakar, Ramesh; Makita, Yoji; Ooi, Kenta; Sonoda, Akinari

    2014-06-21

    The details of the ion exchange properties of layered H2TiO3, derived from the layered Li2TiO3 precursor upon treatment with HCl solution, with lithium ions in the salt lake brine (collected from Salar de Uyuni, Bolivia) are reported. The lithium adsorption rate is slow, requiring 1 d to attain equilibrium at room temperature. The adsorption of lithium ions by H2TiO3 follows the Langmuir model with an adsorptive capacity of 32.6 mg g(-1) (4.7 mmol g(-1)) at pH 6.5 from the brine containing NaHCO3 (NaHCO3 added to control the pH). The total amount of sodium, potassium, magnesium and calcium adsorbed from the brine was lithium ions from the brine containing competitive cations such as sodium, potassium, magnesium and calcium in extremely large excess. The results indicate that the selectivity order Li(+) ≫ Na(+), K(+), Mg(2+), Ca(2+) originates from a size effect. The H2TiO3 can be regenerated and reused for lithium exchange in the brine with an exchange capacity very similar to the original H2TiO3.

  2. Study of ZrO2-H2SO4-(NH4)2SO4(NH4Cl)-H2O systems

    International Nuclear Information System (INIS)

    Motov, D.L.; Sozinova, Yu.P.; Rys'kina, M.P.

    1988-01-01

    Regions of formation, composition and solubility of ammonium sulfatozirconates (ASZ) in ZrO 2 -H 2 SO 4 -(NH 4 ) 2 SO 4 (NH 4 Cl)-H 2 O systems at 25 and 75 deg C are studied by the isothermal method. Five ASZ: (NH 4 ) 2 Zr(OH) 2 (SO 4 ) 2 , NH 4 ZrOH(SO 4 ) 2 xH 2 O, NH 4 ZrO 0.5 (OH) 2 SO 4 x1.5H 2 O, (NH 4 ) 2 Zr(SO 4 ) 3 x2H 2 O, (NH 4 ) 4 Zr(SO 4 ) 4 x4H 2 O are detected, their properties are investigated. Main sulfates are new compounds never described ealier

  3. Lanthanite-(Nd), Nd2(CO3)3·8H2O

    Science.gov (United States)

    Morrison, Shaunna M.; Andrade, Marcelo B.; Wenz, Michelle D.; Domanik, Kenneth J.; Downs, Robert T.

    2013-01-01

    Lanthanite-(Nd), ideally Nd2(CO3)3·8H2O [dineodymium(III) tricarbonate octa­hydrate], is a member of the lanthanite mineral group characterized by the general formula REE 2(CO3)3·8H2O, where REE is a 10-coordinated rare earth element. Based on single-crystal X-ray diffraction of a natural sample from Mitsukoshi, Hizen-cho, Karatsu City, Saga Prefecture, Japan, this study presents the first structure determination of lanthanite-(Nd). Its structure is very similar to that of other members of the lanthanite group. It is composed of infinite sheets made up of corner- and edge-sharing of two NdO10-polyhedra (both with site symmetry ..2) and two carbonate triangles (site symmetries ..2 and 1) parallel to the ab plane, and stacked perpendicular to c. These layers are linked to one another only through hydrogen bonding involving the water mol­ecules. PMID:23476479

  4. Variable dimensionality and framework found in a series of quaternary zinc selenites, A2Zn3(SeO3)4·xH2O (A = Na, Rb, and Cs; 0≤x≤1) and Cs2Zn2(SeO3)3·2H2O

    Science.gov (United States)

    Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin; Ok, Kang Min

    2017-01-01

    Five new alkali metal zinc selenites, A2Zn3(SeO3)4·xH2O (A = Na, Rb, and Cs; 0≤x≤1) and Cs2Zn2(SeO3)3·2H2O have been synthesized by heating a mixture of ZnO, SeO2 and A2CO3 (A = Na, Rb, and Cs), and characterized by X-ray diffraction (XRD) and spectroscopic analyses techniques. All of the reported materials revealed a rich structural chemistry with different frameworks and connection modes of Zn2+. While Rb2Zn3(SeO3)4 and Cs2Zn3(SeO3)4·H2O revealed three-dimensional frameworks consisting of isolated ZnO4 tetrahedra and SeO3 polyhedra, Na2Zn3(SeO3)4, Cs2Zn3(SeO3)4, and Cs2Zn2(SeO3)3·2H2O contained two-dimensional [Zn3(SeO3)4]2- layers. Specifically, whereas isolated ZnO4 tetrahedra and SeO3 polyhedra are arranged into two-dimensional [Zn3(SeO3)4]2- layers in two cesium compounds, circular [Zn3O10]14- chains and SeO3 linkers are formed in two-dimensional [Zn3(SeO3)4]2- layers in Na2Zn3(SeO3)4. Close structural examinations suggest that the size of alkali metal is significant in determining the framework geometry as well as connection modes of transition metal cations.

  5. Coordination polymers of scandium sulfate. Crystal structures of (H2Bipy)[Sc(H2O)(SO4)2]2·2H2O and (H2Bipy)[HSO4]2

    International Nuclear Information System (INIS)

    Petrosyants, S.P.; Ilyukhin, A.B.

    2005-01-01

    Compounds with general formula Cat x [Sc(H 2 O) z (SO 4 ) y ]·nH 2 O (Cat=NH 4 , H 2 Bipy (Bipy - 4,4'-bipyridine), HEdp (Edp - ethylene dipyridine)) identified on element analysis data and IR spectra are synthesized. X-ray diffraction analysis of (H 2 Bipy)[Sc(H 2 O)(SO 4 ) 2 ] 2 ·2H 2 O shows that in structure of the compound chains of ScO 6 octahedron and SO 4 tetrahedrons are joined in bands by tridentate coordination of sulfate ions. Bands form skeleton in endless emptiness of which there are H 2 Bipy 2+ cations [ru

  6. Ethanol oxidation reactions catalyzed by water molecules: CH3CH2OH+n H2O→ CH3CHO+ H2+n H2O (n=0,1,2)

    Science.gov (United States)

    Takahashi, H.; Hisaoka, S.; Nitta, T.

    2002-09-01

    Ab initio density functional theory calculations have been performed to investigate the catalytic role of water molecules in the oxidation reaction of ethanol: CH3CH2OH+n H2O→ CH3CHO+ H2+n H2O (n=0,1,2) . The results show that the potential energy barrier for the reaction is 88.0 kcal/mol in case of n=0, while it is reduced by ˜34 kcal/mol when two water molecules are involved ( n=2) in the reaction. As a result, the rate constant increases to 3.31×10 -4 s-1, which shows a significant catalytic role of water molecules in the ethanol oxidation reactions.

  7. Crystal structure of Sm(NO3)3x6H2O

    International Nuclear Information System (INIS)

    Espenbetov, A.A.; Gerr, R.G.; Struchkov, Yu.T.; Sal'nikova, N.A.; Akimov, V.M.; Odinets, Z.K.

    1985-01-01

    X-ray diffraction study of a salt, prepared when mixing concentrated nitric acid solutions of NaNO 3 and Sm(NO 3 ) 3 , has been carried out. It is established, that the salt is a concretion of two crystals: NaNO 3 and Sm(NO 3 ) 3 x6H 2 O (1). X-ray diffraction study of 1 is carried out (lambda Mo, diffractometer, 1511 reflections, the method of heavy atom, the least square method in anisotropic approximation up to R=0.0348). The crystals of 1 are triclinic: a=6.755, b=9.168, c=11.684 A, α=69.93, β=88.86, γ=69.28, Z=2, Fedorov group P anti 1. Symmetery of 10-vertex coordination polyhedron (CP) of Sm atom is close to Csub(s). Sm atom coordination can be described as 4;5:1. Four H 2 O molecules are included into CP, at the expense of two remaining H 2 O molecules CP are bound with each other

  8. DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

    Science.gov (United States)

    2017-10-31

    VC-nH2O for Small and Water-Dominated Molecular Clusters October 31, 2017 Approved for public release; distribution is unlimited. L. Huang S.g...Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters L. Huang,1 S.G...nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular

  9. Et2NH2C6H3(CO23SnBr2.4H2O: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    DAOUDA NDOYE

    2014-01-01

    Full Text Available The title compound has been obtained on allowing [C6H3(CO23(Et2NH23] to react with SnBr4. The molecular structure of Et2NH2C6H3(CO23SnBr2.4H2O has been determined on the basis of the infrared data. The suggested structure is a dimer in which each tin atom is hexacoordinated by two chelating C6H3(CO233- anions and two Br atoms. Cy2NH2+cations are involved through hydrogen bonds with non-coordinating CO2 groups. The suggested structure is a cage.

  10. 2D NiFe/CeO2 Basic-Site-Enhanced Catalyst via in-Situ Topotactic Reduction for Selectively Catalyzing the H2 Generation from N2HH2O.

    Science.gov (United States)

    Wu, Dandan; Wen, Ming; Gu, Chen; Wu, Qingsheng

    2017-05-17

    An economical catalyst with excellent selectivity and high activity is eagerly desirable for H 2 generation from the decomposition of N 2 H 4 ·H 2 O. Here, a bifunctional two-dimensional NiFe/CeO 2 nanocatalyst with NiFe nanoparticles (∼5 nm) uniformly anchored on CeO 2 nanosheets supports has been successfully synthesized through a dynamic controlling coprecipitation process followed by in-situ topotactic reduction. Even without NaOH as catalyst promoter, as-designed Ni 0.6 Fe 0.4 /CeO 2 nanocatalyst can show high activity for selectively catalyzing H 2 generation (reaction rate (mol N2H4 mol -1 NiFe h -1 ): 5.73 h -1 ). As ceria is easily reducible from CeO 2 to CeO 2-x , the surface of CeO 2 could supply an extremely large amount of Ce 3+ , and the high-density electrons of Ce 3+ can work as Lewis base to facilitate the absorption of N 2 H 4 , which can weaken the N-H bond and promote NiFe active centers to break the N-H bond preferentially, resulting in the high catalytic selectivity (over 99%) and activity for the H 2 generation from N 2 H 4 ·H 2 O.

  11. Crystal and molecular structure of the coordination compounds of Er3+ with 1-(methoxydiphenylphosphoryl)-2-diphenylphosphorylbenzene [ErL21(NO3)2]2[Er(NO3)2(H2O)5]0.333(NO3)2.333 · 2.833H2O and its ethyl substituted derivative [ErL22(NO3)2][Er(NO3)5]0.5 · 0.5H2O

    International Nuclear Information System (INIS)

    Polyakova, I. N.; Baulin, V. E.; Ivanova, I. S.; Pyatova, E. N.; Sergienko, V. S.; Tsivadze, A. Yu.

    2015-01-01

    The coordination compounds of Er 3+ with 1-(methoxydiphenylphosphoryl)-2-diphenylphosphorylbenzene [ErL 2 1 (NO 3 ) 2 ] 2 [Er(NO 3 ) 2 (H 2 O) 5 ] 0.333 (NO 3 ) 2.333 · 2.833H 2 O (I) and its ethyl substituted derivative [ErL 2 2 (NO 3 ) 2 ][Er(NO 3 ) 5 ] 0.5 · 0.5H 2 O (II) are synthesized and their crystal structures are studied. I and II contain [ErL 2 (NO 3 ) 2 ] + complex cations of identical composition and close structure. The eight-vertex polyhedron of the Er atom in the shape of a distorted octahedron with two split trans vertices is formed by the O atoms of the phosphoryl groups of L ligands and nitrate anions. L ligands close nine-membered metallocycles. The structures contain spacious channels which are populated differently, namely, by disordered [Er(NO 3 ) 2 (H 2 O) 5 ] + complex cations, NO 3 − anions, and crystallization water molecules in I and disordered [Er(NO 3 ) 5 ] 2− complex anions and crystallization water molecules in II. The IR spectra of I and II are studied

  12. Modelling of phase equilibria in CH4–C2H6–C3H8–nC4H10–NaCl–H2O systems

    International Nuclear Information System (INIS)

    Li, Jun; Zhang, Zhigang; Luo, Xiaorong; Li, Xiaochun

    2015-01-01

    Highlights: • A new model was established for the phase equilibria of C1–C2–C3–nC4–brine systems. • The model can reproduce of hydrocarbon–brine equilibria to high T&P and salinity. • The model can well predict H 2 O solubility in light hydrocarbon rich phases. - Abstract: A thermodynamic model is presented for the mutual solubility of CH 4 –C 2 H 6 –C 3 H 8 –nC 4 H 10 –brine systems up to high temperature, pressure and salinity. The Peng–Robinson model is used for non-aqueous phase fugacity calculations, and the Pitzer model is used for aqueous phase activity calculations. The model can accurately reproduce the experimental solubilities of CH 4 , C 2 H 6 , C 3 H 8 and nC 4 H 10 in water or NaCl solutions and H 2 O solubility in the non-aqueous phase. The experimental data of mutual solubility for the CH 4 –brine subsystem are sufficient for temperatures exceeding 250 °C, pressures exceeding 1000 bar and NaCl molalities greater than 6 molal. Compared to the CH 4 –brine system, the mutual solubility data of C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine are not sufficient. Based on the comparison with the experimental data of H 2 O solubility in C 2 H 6 -, C 3 H 8 - or nC 4 H 10 -rich phases, the model has an excellent capability for the prediction of H 2 O solubility in hydrocarbon-rich phases, as these experimental data were not used in the modelling. Predictions of hydrocarbon solubility (at temperatures up to 200 °C, pressures up to 1000 bar and NaCl molalities greater than 6 molal) were made for the C 2 H 6 –brine, C 3 H 8 –brine and nC 4 H 10 –brine systems. The predictions suggest that increasing pressure generally increases the hydrocarbon solubility in water or brine, especially in the lower-pressure region. Increasing temperature usually decreases the hydrocarbon solubility at lower temperatures but increases the hydrocarbon solubility at higher temperatures. Increasing water salinity dramatically decreases

  13. Crystal structure of strontium aqua(ethylenediaminetetraacetato)cobaltate(II) tetrahydrate Sr[CoEdta(H2O)] · 4H2O

    International Nuclear Information System (INIS)

    Zasurskaya, L.A.; Polynova, T.N.; Polyakova, I.N.; Sergienko, V.S.; Poznyak, A.L.

    2001-01-01

    The complex Sr[Co II Edta] · 5H 2 O (I) (where Edta 4- is the ethylenediaminetetraacetate ion) has been synthesized. The crystal structure of this compound is determined by X-ray diffraction. Crystals are monoclinic, a = 7.906(2) A, b = 12.768(2) A, c = 18.254(3) A, β = 95.30(3) deg., V 1834.8 A 3 , space group P2 1 /n, Z = 4, and R = 0.036. The structure is built up of the binuclear complex fragments {Sr(H 2 O) 3 [CoEdta(H 2 O)]}, which consist of the anionic [CoEdta(H 2 O)] 2- and cationic [Sr(H 2 O) 3 ] 2+ units linked by the Sr-O bonds into a three-dimensional framework. The coordination polyhedra of the Co and Sr atoms are mono- and bicapped trigonal prisms. The coordination sphere of the Co atom (the coordination number is equal to 6 + 1) involves six donor atoms (2N and 4O) of the Edta 4- ligand and the O w atom of water molecule. One of the Co-O distances (2.718 A) is considerably longer than the other Co-O lig distances (2.092-2.190 A) and the Co-O w (1) distance (2.079 A). The Sr coordination polyhedron (the coordination number is eight) contains three water molecules, three carbonyl O atoms of the three different anionic complexes, and two O atoms of one acetate group of the fourth anionic complex. The Sr-O distances fall in the range 2.535-2.674 A. The structural formula of the compound is {Sr(H 2 O) 3 [CoEdta(H 2 O)]} 3∞ · H 2 O

  14. Thermal decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 22H{sub 2}O: Influence on structure, microstructure and hydrofluorination

    Energy Technology Data Exchange (ETDEWEB)

    Thomas, R. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Rivenet, M., E-mail: murielle.rivenet@ensc-lille.fr [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Berrier, E. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France); Waele, I. de [Université de Lille, CNRS, UMR 8516 – LASIR - Laboratoire de Spectrochimie Infrarouge et Raman, F-59000 Lille (France); Arab, M.; Amaraggi, D.; Morel, B. [Hall de Recherche de Pierrelatte, AREVA NC, BP 16, 26701 Pierrelatte (France); Abraham, F. [Univ. Lille, CNRS, Centrale Lille, ENSCL, Univ. Artois, UMR 8181 - UCCS - Unité de Catalyse et Chimie du Solide, F-59000 Lille (France)

    2017-01-15

    The thermal decomposition of uranyl peroxide tetrahydrate, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}.2H{sub 2}O, was studied by combining high temperature powder X-ray diffraction, scanning electron microscopy, thermal analyses and spectroscopic techniques (Raman, IR and {sup 1}H NMR). In situ analyses reveal that intermediates and final uranium oxides obtained upon heating are different from that obtained after cooling at room temperature and that the uranyl precursor used to synthesize (UO{sub 2})O{sub 2}(H{sub 2}O){sub 22H{sub 2}O, sulfate or nitrate, has a strong influence on the peroxide thermal behavior and morphology. The decomposition of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 22H{sub 2}O ex sulfate is pseudomorphic and leads to needle-like shaped particles of metastudtite, (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2}, and UO{sub 3-x}(OH){sub 2x}·zH{sub 2}O, an amorphous phase found in air in the following of (UO{sub 2})O{sub 2}(H{sub 2}O){sub 2} dehydration. (UO{sub 2})O{sub 2}(H{sub 2}O){sub 22H{sub 2}O and the compounds resulting from its thermal decomposition are very reactive towards hydrofluorination as long as their needle-like morphology is kept.

  15. Axial zero-field splitting in mononuclear Co(ii) 2-N substituted N-confused porphyrin: Co(2-NC3H5-21-Y-CH2C6H4CH3-NCTPP)Cl (Y = o, m, p) and Co(2-NC3H5-21-CH2C6H5-NCTPP)Cl.

    Science.gov (United States)

    Lai, Ya-Yuan; Chang, Yu-Chang; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu

    2016-03-21

    The inner C-benzyl- and C-o-xylyl (or m-xylyl, p-xylyl)-substituted cobalt(ii) complexes of a 2-N-substituted N-confused porphyrin were synthesized from the reaction of 2-NC3H5NCTPPH (1) and CoCl2·6H2O in toluene (or o-xylene, m-xylene, p-xylene). The crystal structures of diamagnetic chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-hydrogen-21-carbaporphyrinato-N,N',N'')zinc(ii) [Zn(2-NC3H5-21-H-NCTPP)Cl; 3 ] and paramagnetic chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-benzyl-21-carbaporphyrinato-N,N',N'')cobalt(ii) [Co(2-NC3H5-21-CH2C6H5NCTPP)Cl; 7], and chloro(2-aza-2-allyl-5,10,15,20-tetraphenyl-21-Y-xylyl-21-carbaporphyrinato-N,N',N'')cobalt(ii) [Co(2-NC3H5-21-Y-CH2C6H4CH3NCTPP)Cl] [Y = o (8), m (9), p (10)] were determined. The coordination sphere around the Zn(2+) (or Co(2+)) ion in 3 (or 7-10) is a distorted tetrahedron (DT). The free energy of activation at the coalescence temperature Tc for the exchange of phenyl ortho protons o-H (26) with o-H (22) in 3 in a CDCl3 solvent is found to be ΔG = 61.4 kJ mol(-1) through (1)H NMR temperature-dependent measurements. The axial zero-field splitting parameter |D| was found to vary from 35.6 cm(-1) in 7 (or 30.7 cm(-1) in 8) to 42.0 cm(-1) in 9 and 46.9 cm(-1) in 10 through paramagnetic susceptibility measurements. The magnitude of |D| can be related to the coordination sphere at the cobalt sites.

  16. Design and syntheses of hybrid metal-organic materials based on K3[M(C2O4)33H2O [M(III)=Fe, Al, Cr] metallotectons

    Science.gov (United States)

    Sun, Yayong; Zong, Yingxia; Ma, Haoran; Zhang, Ao; Liu, Kang; Wang, Debao; Wang, Wenqiang; Wang, Lei

    2016-05-01

    By using K3[M(C2O4)33H2O [M(III)=Fe, Al, Cr] (C2O42-=oxalate) metallotectons as the starting material, we have synthesized eight novel complexes with formulas [{Fe(C2O4)2(H2O)2}2]·(H-L1)2·H2O 1, [Fe(C2O4)Cl2]·(H2-L2)0.5·(L2)0.5·H2O 2, [{Fe(C2O4)1.5Cl2}2]·(H-L3)43, [Fe2(C2O4)Cl8]·(H2-L4)2·2H2O 4, K[Al(C2O4)3]·(H2-L5)·2H2O 5, K[Al(C2O4)3]·(H-L6)2·2H2O 6, K[Cr(C2O4)32H2O 7, Na[Fe(C2O4)3]·(H-L6)2·2H2O 8 (with L1=4-dimethylaminopyridine, L2=2,3,5,6-tetramethylpyrazine, L3=2-aminobenzimidazole, L4=1,4-bis-(1H-imidazol-1-yl)benzene, L5=1,4-bis((2-methylimidazol-1-yl)methyl)benzene, L6=2-methylbenzimidazole). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra and thermogravimetric analyses. Compound 3 is a 2D H-bonded supramolecular architecture. Others are 3D supramolecular structures. Compound 1 shows a [Fe(C2O4)2(H2O)2]- unit and 3D antionic H-bonded framework. Compound 2 features a [Fe(C2O4)Cl2]- anion and 1D iron-oxalate-iron chain. Compound 3 features a [Fe2(C2O4)3Cl4]4- unit. Compound 4 features distinct [Fe2(C2O4)Cl8]4- units, which are mutual linked by water molecules to generated a 2D H-bonded network. Compound 5 features infinite ladder-like chains constructed by [Al(C2O4)3]3- units and K+ cations. The 1D chains are further extended into 3D antionic H-bonded framework through O-H···O H-bonds. Compounds 6-8 show 2D [KAl(C2O4)3]2- layer, [KCr(C2O4)3]2- layer and [NaFe(C2O4)3]2- layer, respectively.

  17. Using H2O2 as oxidant in leaching of uranium ores. The new research on the reaction of H2O2 with Fe2+

    International Nuclear Information System (INIS)

    Gao Xizhen

    1997-05-01

    The new research on the reaction of H 2 O 2 with Fe 2+ has been studied. Through determining the electric potential, pH and O 2 release during the mutual titration between H 2 O 2 solution and FeSO 4 solution, deduced the chemical equations of H 2 O 2 (without free hydroxyl) oxidizing FeSO 4 and Fe 2 (SO 4 ) 3 oxidizing H 2 O 2 . The research results show that acid is a catalytic agent for decomposing H 2 O 2 to be O 2 and H 2 O besides iron ions. The maximum oxidizing potential is up to about 640 mV. While using H 2 O 2 as an oxidant in uranium heap leaching and in-situ leaching, controlling electric potential can be regarded as a method for adjusting the feeding speed of H 2 O 2 to keep the electric potential below 500 mV, thus the H 2 O 2 decomposition can be reduced. (13 refs., 3 tabs., 1 fig.)

  18. Hydrothermal synthesis and crystal structure of the Ni2(C4H4N2)(V4O12)(H2O)2 and Ni3(C4H4N2)3(V8O23) inorganic-organic hybrid compounds. Thermal, spectroscopic and magnetic studies of the hydrated phase

    International Nuclear Information System (INIS)

    Larrea, Edurne S.; Mesa, Jose L.; Pizarro, Jose L.; Arriortua, Maria I.; Rojo, Teofilo

    2007-01-01

    Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2 , 1, and Ni 3 (C 4 H 4 N 2 ) 3 (V 8 O 23 ), 2, have been synthesized using mild hydrothermal conditions at 170 deg. C under autogenous pressure. Both phases crystallize in the P-1 triclinic space group, with the unit-cell parameters, a=7.437(7), b=7.571(3), c=7.564(4) A, α=65.64(4), β=76.09(4), γ=86.25(3) o for 1 and a=8.566(2), b=9.117(2), c=12.619(3) A, α=71.05(2), β=83.48(4), γ=61.32(3) o for 2, being Z=2 for both compounds. The crystal structure of the three-dimensional 1 is constructed from layers linked between them through the pyrazine molecules. The sheets are formed by edge-shared [Ni 2 O 6 (H 2 O) 2 N 2 ] nickel(II) dimers octahedra and rings composed by four [V 4 O 12 ] vanadium(V) tetrahedra linked through vertices. The crystal structure of 2 is formed from vertex shared [VO 4 ] tetrahedra that give rise to twelve member rings. [NiO 4 (C 4 H 4 N 2 ) 2 ] ∞ chains, resulting from [NiO 4 N 2 ] octahedra and pyrazine molecules, give rise to a 3D skeleton when connecting to [VO 4 ] tetrahedra. Diffuse reflectance measurements of 1 indicate a slightly distorted octahedral geometry with values of Dq=880, B=980 and C=2700 cm -1 . Magnetic measurements of 1, carried out in the 5.0-300 K range, indicate the existence of antiferromagnetic couplings with a Neel temperature near to 38 K. - Graphical abstract: Crystal structure of a sheet of Ni 2 (C 4 H 4 N 2 )(V 4 O 12 )(H 2 O) 2

  19. A First Principles Study of H2 Adsorption on LaNiO3(001 Surfaces

    Directory of Open Access Journals (Sweden)

    Changchang Pan

    2017-01-01

    Full Text Available The adsorption of H2 on LaNiO3 was investigated using density functional theory (DFT calculations. The adsorption sites, adsorption energy, and electronic structure of LaNiO3(001/H2 systems were calculated and indicated through the calculated surface energy that the (001 surface was the most stable surface. By looking at optimized structure, adsorption energy and dissociation energy, we found that there were three types of adsorption on the surface. First, H2 molecules completely dissociate and then tend to bind with the O atoms, forming two –OH bonds. Second, H2 molecules partially dissociate with the H atoms bonding to the same O atom to form one H2O molecule. These two types are chemical adsorption modes; however, the physical adsorption of H2 molecules can also occur. When analyzing the electron structure of the H2O molecule formed by the partial dissociation of the H2 molecule and the surface O atom, we found that the interaction between H2O and the (001 surface was weaker, thus, H2O was easier to separate from the surface to create an O vacancy. On the (001 surface, a supercell was constructed to accurately study the most stable adsorption site. The results from analyses of the charge population; electron localization function; and density of the states indicated that the dissociated H and O atoms form a typical covalent bond and that the interaction between the H2 molecule and surface is mainly due to the overlap-hybridization among the H 1s, O 2s, and O 2p states. Therefore, the conductivity of LaNiO3(001/H2 is stronger after adsorption and furthermore, the conductivity of the LaNiO3 surface is better than that of the LaFeO3 surface.

  20. Variable dimensionality and framework found in a series of quaternary zinc selenites, A2Zn3(SeO3)4·xH2O (A = Na, Rb, and Cs; 0≤x≤1) and Cs2Zn2(SeO3)3·2H2O

    International Nuclear Information System (INIS)

    Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin; Ok, Kang Min

    2017-01-01

    Five new alkali metal zinc selenites, A 2 Zn 3 (SeO 3 ) 4 ·xH 2 O (A = Na, Rb, and Cs; 0≤x≤1) and Cs 2 Zn 2 (SeO 3 ) 3 ·2H 2 O have been synthesized by heating a mixture of ZnO, SeO 2 and A 2 CO 3 (A = Na, Rb, and Cs), and characterized by X-ray diffraction (XRD) and spectroscopic analyses techniques. All of the reported materials revealed a rich structural chemistry with different frameworks and connection modes of Zn 2+ . While Rb 2 Zn 3 (SeO 3 ) 4 and Cs 2 Zn 3 (SeO 3 ) 4 ·H 2 O revealed three-dimensional frameworks consisting of isolated ZnO 4 tetrahedra and SeO 3 polyhedra, Na 2 Zn 3 (SeO 3 ) 4 , Cs 2 Zn 3 (SeO 3 ) 4 , and Cs 2 Zn 2 (SeO 3 ) 3 ·2H 2 O contained two-dimensional [Zn 3 (SeO 3 ) 4 ] 2- layers. Specifically, whereas isolated ZnO 4 tetrahedra and SeO 3 polyhedra are arranged into two-dimensional [Zn 3 (SeO 3 ) 4 ] 2- layers in two cesium compounds, circular [Zn 3 O 10 ] 14- chains and SeO 3 linkers are formed in two-dimensional [Zn 3 (SeO 3 ) 4 ] 2- layers in Na 2 Zn 3 (SeO 3 ) 4 . Close structural examinations suggest that the size of alkali metal is significant in determining the framework geometry as well as connection modes of transition metal cations. - Graphical abstract: Variable dimensions and frameworks were found in a series of quaternary zinc selenites, A 2 Zn 3 (SeO 3 ) 4 (A = Na, Rb and Cs). - Highlights: • Five novel quaternary zinc selenites are synthesized. • All the selenites with different structures contain polarizable d 10 and lone pair cations. • The size of alkali metal cations is significant in determining the framework geometry.

  1. Sustained Submicromolar H2O2 Levels Induce Hepcidin via Signal Transducer and Activator of Transcription 3 (STAT3)*

    Science.gov (United States)

    Millonig, Gunda; Ganzleben, Ingo; Peccerella, Teresa; Casanovas, Guillem; Brodziak-Jarosz, Lidia; Breitkopf-Heinlein, Katja; Dick, Tobias P.; Seitz, Helmut-Karl; Muckenthaler, Martina U.; Mueller, Sebastian

    2012-01-01

    The peptide hormone hepcidin regulates mammalian iron homeostasis by blocking ferroportin-mediated iron export from macrophages and the duodenum. During inflammation, hepcidin is strongly induced by interleukin 6, eventually leading to the anemia of chronic disease. Here we show that hepatoma cells and primary hepatocytes strongly up-regulate hepcidin when exposed to low concentrations of H2O2 (0.3–6 μm), concentrations that are comparable with levels of H2O2 released by inflammatory cells. In contrast, bolus treatment of H2O2 has no effect at low concentrations and even suppresses hepcidin at concentrations of >50 μm. H2O2 treatment synergistically stimulates hepcidin promoter activity in combination with recombinant interleukin-6 or bone morphogenetic protein-6 and in a manner that requires a functional STAT3-responsive element. The H2O2-mediated hepcidin induction requires STAT3 phosphorylation and is effectively blocked by siRNA-mediated STAT3 silencing, overexpression of SOCS3 (suppressor of cytokine signaling 3), and antioxidants such as N-acetylcysteine. Glycoprotein 130 (gp130) is required for H2O2 responsiveness, and Janus kinase 1 (JAK1) is required for adequate basal signaling, whereas Janus kinase 2 (JAK2) is dispensable upstream of STAT3. Importantly, hepcidin levels are also increased by intracellular H2O2 released from the respiratory chain in the presence of rotenone or antimycin A. Our results suggest a novel mechanism of hepcidin regulation by nanomolar levels of sustained H2O2. Thus, similar to cytokines, H2O2 provides an important regulatory link between inflammation and iron metabolism. PMID:22932892

  2. Synthesis and crystal structure of trans-[Ni(pyzdcH)M 2 (H 2 O) 2 ...

    African Journals Online (AJOL)

    The determined structure of the title compound C24H20Ni2N8O20 consists of the mononuclear trans-[Ni(pyzdc)2(H2O)2], (pyzdc = pyrazine-2,3- dicarboxylate). The Ni(II) atom is hexa-coordinated by two (pyzdcH)- groups and two water molecules. The coordinated water molecules are in trans-diaxial positions and the ...

  3. Borate mineral assemblages in the system Na2OCaOMgOB2O3H2O

    Science.gov (United States)

    Christ, C.L.; Truesdell, A.H.; Erd, Richard C.

    1967-01-01

    he significant known hydrated borate mineral assemblages (principally of the western United States) in the system Na2OCaOz.sbnd;MgOB2O3H2O are expressible in three ternary composition diagrams. Phase rule interpretation of the diagrams is consistent with observation, if the activity of H2O is generally considered to be determined by the geologic environment. The absence of conflicting tie-lines on a diagram indicates that the several mineral assemblages of the diagram were formed under relatively narrow ranges of temperature and pressure. The known structural as well as empirical formulas for the minerals are listed, and the more recent (since 1960) crystal structure findings are discussed briefly. Schematic Gibbs free energy-composition diagrams based on known solubility-temperature relations in the systems Na2B4O7-H2O and Na2B4O7-NaCl-H2O, are highly useful in the interpretation and prediction of the stability relations in these systems; in particular these diagrams indicate clearly that tincalconite, although geologically important, is everywhere a metastable phase. Crystal-chemical considerations indicate that the same thermodynamic and kinetic behavior observed in the Na2B4O7-H2O system will hold in the Ca2B6O11-H2O system. This conclusion is confirmed by the petrologic evidence. The chemical relations among the mineral assemblages of a ternary diagram are expressed by a schematic "activity-activity" diagram. These activity-activity diagrams permit the tracing-out of the paragenetic sequences as a function of changing cation and H2O activities. ?? 1967.

  4. Solubility of NaNd(CO3)2.6H2O(c) in concentrated Na2CO3 and NaHCO3 solutions

    International Nuclear Information System (INIS)

    Rao, L.; Rai, D.; Felmy, A.R.; Fulton, R.W.; Novak, C.F.

    1996-01-01

    NaNd(CO 3 ) 2 x 6 H 2 O(c) was identified to be the final equilibrium solid phase in suspensions containing concentrated sodium carbonate (0.1 to 2.0 M) and sodium bicarbonate (0.1 to 1.0 M), with either NaNd(CO 3 ) 2 x 6 H 2 O(c) or Nd 2 (CO 3 ) 3 x xH 2 O(s) as initial solids. A thermodynamic model, based on Pitzer's specific into-interaction approach, was developed to interpret the solubility of NaNd(CO 3 ) 2 x 6 H 2 O(c) as functions of sodium carbonate and sodium bicarbonate concentrations. In this model, the solubility data of NaNd(CO 3 ) 2 x 6 H 2 O(c) were explained by assuming the formation of NdCO 3 + , Nd(CO 3 ) 2 - and Nd(CO 3 ) 3 3- species and invoking the specific ion interactions between Na + and Nd(CO 3 ) 3 3- . Ion interaction parameters for Na + -Nd(CO 3 ) 3 3- were developed to fit the solubility data. Based on the model calculations, Nd(CO 3 ) 3 3- was the predominant aqueous neodymium species in 0.1 to 2 M sodium carbonate and 0.1 to 1 M sodium bicarbonate solutions. The logarithm of the NaNd(CO 3 ) 2 x 6 H 2 O solubility product (NaNd(CO 3 ) 2 x 6 H 2 O(c)=Na + +Nd 3+ +2 CO 3 2- +6 H 2 O) was calculated to be -21.39. This model also provided satisfactory interpretation of the solubility data of the analogous Am(III) system in less concentrated carbonate and bicarbonate solutions. (orig.)

  5. Synthesis and characterization of polymer eight-coordinate (enH 2)[Y III(pdta)(H 2O)] 2·10H 2O as well as the interaction of [Y III(pdta)(H 2O)] 22- with BSA

    Science.gov (United States)

    Liu, Bin; Wang, Jun; Wang, Xin; Liu, Bing-Mi; He, Ling-Ling; Xu, Shu-Kun

    2010-12-01

    The eight-coordinate (enH 2)[Y III(pdta)(H 2O)] 2·10H 2O (en = ethylenediamine and H 4pdta = 1,3-propylenediamine- N, N, N', N'-tetraacetic acid) was synthesized, meanwhile its molecular and crystal structures were determined by single-crystal X-ray diffraction technology. The interaction between [Y III(pdta)(H 2O)] 22- and bovine serum albumin (BSA) was investigated by UV-vis and fluorescence spectra. The results indicate that [Y III(pdta)(H 2O)] 22- quenched effectively the intrinsic fluorescence of BSA via a static quenching process with the binding constant ( Ka) of the order of 10 4. Meanwhile, the binding and damaging sites to BSA molecules were also estimated by synchronous fluorescence. Results indicate that the hydrophobic environments around Trp and Tyr residues were all slightly changed. The thermodynamic parameters (Δ G = -25.20 kJ mol -1, Δ H = -26.57 kJ mol -1 and Δ S = -4.58 J mol -1 K -1) showed that the reaction was spontaneous and exothermic. What is more, both Δ H and Δ S were negative values indicated that hydrogen bond and Van der Waals forces were the predominant intermolecular forces between [Y III(pdta)(H 2O)] 22- and BSA.

  6. Incorporation of μ3-CO3 into an MnIII/MnIV Mn12 cluster: {[(cyclam)MnIV(μ-O)2MnIII(H2O)(μ-OH)]6(μ3-CO3)2}Cl8·24H2O

    Science.gov (United States)

    Levaton, Ben B.; Olmstead, Marilyn M.

    2010-01-01

    The centrosymmetric title cluster, hexa­aquadi-μ3-carbonato-hexa­cyclamhexa-μ2-hydroxido-dodeca-μ2-oxido-hexa­mang­an­ese(IV)hexa­manganese(III) octa­chloride tetra­cosa­hydrate, [Mn12(CO3)2O12(OH)6(C10H24N4)6(H2O)6]Cl8·24H2O, has two μ3-CO3 groups that not only bridge octahedrally coordinated MnIII ions but also act as acceptors to two different kinds of hydrogen bonds. The carbonate anion is planar within experimental error and has an average C—O distance of 1.294 (4) Å. The crystal packing is stabilized by O—H⋯Cl, O—H⋯O, N—H⋯Cl and N—H⋯O hydrogen bonds. Two of the four independent chloride ions are disordered over five positions, and eight of the 12 independent water mol­ecules are disordered over 21 positions. PMID:21587382

  7. Neutron Spectra in H{sub 2}O, D{sub 2}O, BeO and CH{sub 2}; Spectres de Neutrons dans H{sub 2}O, D{sub 2}O, BeO et CH{sub 2}; Spektry nejtronov v H{sub 2}O, D{sub 2}O, BeO i CH{sub 2}; Espectros Neutronicos en H{sub 2}O, D{sub 2}O, BeO y CH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Neill, J. M.; Young, J. C.; Trimble, G. D.; Beyster, J. R. [General Atomic Division of General Dynamics Corporation, John Jay Hopkins Laboratory for Pure and Applied Science, San Diego, CA (United States)

    1965-08-15

    de los modelos teoricos de dispersion correspondientes al H{sub 2}O, D{sub 2}O y BeO. En la memoria se presentan los espectros dependientes del angulo y de la posicion medidos en H{sub 2}O y en D{sub 2}O envenenados con boro o con cadmio, espectros que muestran una mayor concordancia con los valores teoricos. Parece que el modelo de Nelkin para el H{sub 2}O constituye una primera descripcion razonable de la dispersion en ese moderador. Asimismo, el modelo de Honeck para el D{sub 2}O, ampliacion del modelo incoherente de Nelkin para el H{sub 2}O, constituye una descripcion apropiada para ciertas aplicaciones. Ello es un tanto sorprendente porque el deuterio, al contrario que el hidrogeno, suele ser un dispersor coherente, pero confirma recientes estudios de Koppel, que demostro que los terminos de dispersion por interferencia intra e intermolecular en el D{sub 2}O tienden a anularse. Tambien se presentan espectros neutronicos dependientes del angulo, medidos en BeO envenenado con acero inoxidable borado. En general, la concordancia de los valores medidos con los datos calculados ha mejorado considerablemente. El nucleo teorico de dispersion se basa en un espectro de frecuencias de Debye con una frecu'ncia de corte adaptada a las mediciones del calor especifico del BeO. En las mediciones se observa que la retencion de Bragg afecta a una cantidad considerable de neutrones de baja energia. (author) [Russian] V obshhestve ''Dzheneral atomik'' proizvodjatsja izmerenija spektrov teplovyh nejtronov v zamedliteljah, predstavljajushhih interes dlja tehnologii reaktorov. Cel' izmerenij -obespechit' polnuju proverku udovletvoritel'nosti predlagaemyh modelej rassejanija dlja jetih zamedlitelej. V nastojashhee vremja jadra rassejanija poluchajutsja ili putem neposredstvennogo izmerenija sechenij dvojnogo differencial'nogo rassejanija, ili posredstvom vyvedenija ih iz izuchenija kolebatel'nyh vrashhatel'nyh dvizhenij molekul v zhidkosti ili kolebatel'nogo spektra reshetki v tverdom

  8. Structuring effects of [Ln6O(OH)8(NO3)6(H2O)12]2+ entities

    International Nuclear Information System (INIS)

    Guillou, O.; Daiguebonne, C.; Calvez, G.; Le Dret, F.; Car, P.-E.

    2008-01-01

    In order to obtain highly porous lanthanide-based coordination polymers we are currently investigating reactions between [Ln 6 O(OH) 8 (NO 3 ) 6 (H 2 O) 12 ] 2+ di-cationic hexanuclear entities and sodium salts of benzene-poly-carboxylic acids. Two new coordination polymers obtained during this study are reported here. In both cases, the hexanuclear entity has been destroyed during the reaction. However the resulting compounds are original thanks to a structuring effect of the poly-metallic complex. The first compound of chemical formula [Y 2 (C 8 H 4 O 4 ) 3 (DMF)(H 2 O)],2DMF crystallizes in the monoclinic system, space group P121/n (n o 14) with a = 16.0975(3) A, b = 14.4605(3) A, c = 17.7197(4) A, β = 92.8504(9) o and Z = 4. The second compound of chemical formula Y 2 (NO 3 ) 2 (C 10 H 2 O 8 )(DMF) 4 crystallizes in the triclinic system, space group P-1 (n o 2) with a = 7.5312(3) A, b = 9.0288(3) A, c = 13.1144(6) A, α = 92.6008(14) o , β = 94.9180(14) o , γ = 112.1824(16) o and Z = 2. Both crystal structures are 2D. Both crystal structures are described and the original structural features are highlighted and related to a potential structuring effect of the hexanuclear precursor

  9. Low levels of iron enhance UV/H2O2 efficiency at neutral pH.

    Science.gov (United States)

    Ulliman, Sydney L; McKay, Garrett; Rosario-Ortiz, Fernando L; Linden, Karl G

    2018-03-01

    While the presence of iron is generally not seen as favorable for UV-based treatment systems due to lamp fouling and decreased UV transmittance, we show that low levels of iron can lead to improvements in the abatement of chemicals in the UV-hydrogen peroxide advanced oxidation process. The oxidation potential of an iron-assisted UV/H 2 O 2 (UV 254  + H 2 O 2  + iron) process was evaluated at neutral pH using iron levels below USEPA secondary drinking water standards (UV/H 2 O 2 systems. The effects of iron species (Fe 2+ and Fe 3+ ), iron concentration (0-0.3 mg/L), H 2 O 2 concentration (0-10 mg/L) and background water matrix (low-carbon tap (LCT) and well water) on HO production and compound removal were examined. Iron-assisted UV/H 2 O 2 efficiency was most influenced by the target chemical and the water matrix. Added iron to UV/H 2 O 2 was shown to increase the steady-state HO concentration by approximately 25% in all well water scenarios. While CBZ removal was unchanged by iron addition, 0.3 mg/L iron improved NDMA removal rates in both LCT and well water matrices by 15.1% and 4.6% respectively. Furthermore, the combination of UV/Fe without H 2 O 2 was also shown to enhance NDMA removal when compared to UV photolysis alone indicating the presence of degradation pathways other than HO oxidation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  10. UV and IR laser induced ablation of Al2O3/SiN:H and a-Si:H/SiN:H

    Directory of Open Access Journals (Sweden)

    Schutz-Kuchly T.

    2014-01-01

    Full Text Available Experimental work on laser induced ablation of thin Al2O3(20 nm/SiN:H (70 nm and a-Si:H (20 nm/SiN:H (70 nm stacks acting, respectively, as p-type and n-type silicon surface passivation layers is reported. Results obtained using two different laser sources are compared. The stacks are efficiently removed using a femtosecond infra-red laser (1030 nm wavelength, 300 fs pulse duration but the underlying silicon surface is highly damaged in a ripple-like pattern. This collateral effect is almost completely avoided using a nanosecond ultra-violet laser (248 nm wavelength, 50 ns pulse duration, however a-Si:H flakes and Al2O3 lace remain after ablation process.

  11. Cs2SO4-Pr2(SO4)3-H2O and NiSO4-Pr2(SO4)3-H2O systems at 75 deg C

    International Nuclear Information System (INIS)

    Onishchenko, M.K.; Skorikov, V.M.; Shevchuk, V.G.; AN SSSR, Moscow. Inst. Obshchej i Neorganicheskoj Khimii)

    1979-01-01

    To investigate physico-chemical properties of equilibrium saturated solutions and to elucidate the chemical changes under way, the aqueous systems of cesium, nickel and praseodymium (3) sulfates are studied. The method of isothermal saturation of salts at 75 deg C is used. It has been found that in the system Cs 2 SO 4 -Pr 2 (SO 4 ) 3 -H 2 O in a wide concentration range the soluble binary salt Cs 2 SO 4 xPr 2 (SO 4 ) 3 csytallizes in a congruent way. For the system NiSO 4 -Pr 2 (SO 4 ) 3 -H 2 O a solubility curve of the eutonic type is obtained, there being no chemical interaction between the components. The solubility isotherms for the system are given

  12. Investigation into complexing in Re/sup 7/-H/sub 3/O/sup +/-SO/sub 4//sup 2 -/-H/sub 2/O system

    Energy Technology Data Exchange (ETDEWEB)

    Sinyakova, G S [AN Latvijskoj SSR, Riga. Inst. Neorganicheskoj Khimii

    1979-10-01

    Using the methods of spectrophotometry and conductometry it is shown, that in the ReO/sub 4//sup -/-H/sub 3/O/sup +/-SO/sub 4//sup 2 -/-H/sub 2/O system interaction between rhenium (7) and sulfuric acid takes place in a wide concentration range. In low-acid solutions at pH 2.0-0.9 rhenium(7) complex with proton is formed at the ratio of 1:1 with lgK/sub 1/=3.30+-0.02. In 1-10 mol. sulfuric acid observed is consecutive complexing at the rhenium(7) - sulfuric acid ratio in the complex of 1:1 and 1:2 respectively with lgK/sub 2/=0.93+-0.13 and lgK/sub 3/=0.34+-0.03. At the background of concentrated perchloric acid rhenium (7) and sodium sulfate form two complex compounds at rhenium (7) - sodium sulfate ratio of 1:1 and 1:2 with lgK/sub 1/=1.86+-0.02 and lgK/sub 2/=2.35+-0.03.

  13. Electrocatalytic activity of LaNiO3 toward H2O2 reduction reaction: Minimization of oxygen evolution

    Science.gov (United States)

    Amirfakhri, Seyed Javad; Meunier, Jean-Luc; Berk, Dimitrios

    2014-12-01

    The catalytic activity of LaNiO3 toward H2O2 reduction reaction (HPRR), with a potential application in the cathode side of fuel cells, is studied in alkaline, neutral and acidic solutions by rotating disk electrode. The LaNiO3 particles synthesised by citrate-based sol-gel method have sizes between 30 and 70 nm with an active specific surface area of 1.26 ± 0.05 m2 g-1. LaNiO3 shows high catalytic activity toward HPRR in 0.1 M KOH solution with an exchange current density based on the active surface area (j0A) of (7.4 ± 1) × 10-6 A cm-2 which is noticeably higher than the j0A of N-doped graphene. The analysis of kinetic parameters suggests that the direct reduction of H2O2, H2O2 decomposition, O2 reduction and O2 desorption occur through HPRR on this catalyst. In order to control and minimize oxygen evolution from the electrode surface, the effects of catalyst loading, bulk concentration of H2O2, and using a mixture of LaNiO3 and N-doped graphene are studied. Although the mechanism of HPRR is independent of the aforementioned operating conditions, gas evolution decreases by increasing the catalyst loading, decreasing the bulk concentration of H2O2, and addition of N-doped graphene to LaNiO3.

  14. [Protective effect of taxifolin on H2O2-induced 
H9C2 cell pyroptosis].

    Science.gov (United States)

    Ye, Yanqiong; Wang, Xiaoli; Cai, Qian; Zhuang, Jian; Tan, Xiaohua; He, Wei; Zhao, Mingyi

    2017-12-28

    To explore the effect of taxifolin on H2O2-induced pyroptosis in H9C2 cells and the possible mechanisms.
 Methods: The H9C2 cells was divided into 3 groups: a control group, a hydrogen peroxide (H2O2)group and a taxifolin group. The morphology of H9C2 cells was observed by inverted phase contrast microscope. The mitochondrial membrane potential was measured by JC-1 staining and flow cytometry. The alteration of the level of reactive oxygen species (ROS) was detected by specific mitochondrial probe. The protein levels of cysteinyl aspartate specific proteinase-1 (caspase-1)was determined by Western blot. The mRNA levels of interleukin-18 (IL-18), interleukin-1a (IL-1a), interleukin-1b (IL-1b), absent in melanoma 2 (AIM2), apoptosis-associated apeck-like protein (ASC), nucleotide-binding oligomerization domain-like receptor protein 3 (NLRP3)and nucleotide-binding oligomerization domain-like receptor family caspase recruitment domain-containing protein 4 (NLRC4) were determined by reverse transcription-polymerase chain reaction (RT-PCR).
 Results: Compared with the control group, the morphology of H9C2 cells obviously changed in the H2O2-treated group, which was guadually improved in the presence of taxifolin. Compared with the control group, the mitochondrial membrane potential was markedly decreased in the H2O2-treated cells, accompanied by the increase ofROS (both PH2O2 group, the mitochondrial membrane potential changes in the taxifolin group was increased while the ROS was decreased, with significant difference (both PH2O2-treated group were significantly increased (all PH2O2-induced H9C2 cell pyroptosis through inhibition of AIM2, NLRP3 and NLRC4 in flammasome.

  15. Advanced oxidation removal of hypophosphite by O3/H2O2 combined with sequential Fe(II) catalytic process.

    Science.gov (United States)

    Zhao, Zilong; Dong, Wenyi; Wang, Hongjie; Chen, Guanhan; Wang, Wei; Liu, Zekun; Gao, Yaguang; Zhou, Beili

    2017-08-01

    Elimination of hypophosphite (HP) was studied as an example of nickel plating effluents treatment by O 3 /H 2 O 2 and sequential Fe(II) catalytic oxidation process. Performance assessment performed with artificial HP solution by varying initial pH and employing various oxidation processes clearly showed that the O 3 /H 2 O 2 ─Fe(II) two-step oxidation process possessed the highest removal efficiency when operating under the same conditions. The effects of O 3 dosing, H 2 O 2 concentration, Fe(II) addition and Fe(II) feeding time on the removal efficiency of HP were further evaluated in terms of apparent kinetic rate constant. Under improved conditions (initial HP concentration of 50 mg L -1 , 75 mg L -1 O 3 , 1 mL L -1 H 2 O 2 , 150 mg L -1 Fe(II) and pH 7.0), standard discharge (<0.5 mg L -1 in China) could be achieved, and the Fe(II) feeding time was found to be the limiting factor for the evolution of apparent kinetic rate constant in the second stage. Characterization studies showed that neutralization process after oxidation treatment favored the improvement of phosphorus removal due to the formation of more metal hydroxides. Moreover, as a comparison with lab-scale Fenton approach, the O 3 /H 2 O 2 ─Fe(II) oxidation process had more competitive advantages with respect to applicable pH range, removal efficiency, sludge production as well as economic costs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Removal of Organic Dyes from Industrial Wastewaters Using UV/H2O2, UV/H2O2/Fe (II, UV/H2O2/Fe (III Processes

    Directory of Open Access Journals (Sweden)

    Nezamaddin Daneshvar

    2007-03-01

    Full Text Available UV/H2O2, UV/H2O2/Fe (II and UV/H2O2/Fe (III processes are very effective in removing pollutants from wastewater and can be used for treatment of dyestuff units wastewaters. In this study, Rhodamine B was used as a typical organic dye. Rhodamine B has found wide applications in wax, leather, and paper industries. The results from this study showed that this dye was degradable in the presence of hydrogen peroxide under UV-C irradiation (30W mercury light and Photo-Fenton process. The dye was resistant to UV irradiation. In the absence of UV irradiation, the decolorization efficiency was very negligible in the presence of hydrogen. The effects of different system variables such as initial dye concentration, duration of UV irradiation, and initial hydrogen peroxide concentration were investigated in the UV/H2O2 process. Investigation of the kinetics of the UV/H2O2 process showed that the semi-log plot of the dye concentration versus time was linear, suggesting a first order reaction. It was found that Rhodamine B decolorization efficiencies in the UV/H2O2/Fe (II and UV/H2O2/Fe (III processes were higher than that in the UV/H2O2 process. Furthermore, a solution containing 20 ppm of Rhodamine B was decolorized in the presence 18 mM of H2O2 under UV irradiation for 15 minutes. It was also found that addition of 0.1 mM Fe(II or Fe(III to the solution containing  20  ppm of the dye and 5 mM H2O2 under UV light  illumination decreased removal time to 10 min.

  17. Structure of Sr3V10O28.22H2O

    International Nuclear Information System (INIS)

    Nieto, J.M.; Salagre, P.; Medina, F.; Sueiras, J.E.; Solans, X.

    1993-01-01

    The crystal structure of hydrated strontium decavanadate, Sr 3 V 10 O 28 .22H 2 O, has been determined. It contains two types of strontium ions: the first is coordinated to seven water molecules which define a pentagonal bipyramid; the second bonds to five molecules of water and three O atoms of different decavanadate ions, thereby bridging between decavanadate ions to produce layers of formula [Sr 2 V 10 O 38 H 20 ] n on the crystallographic plane (100). The heptacoordinated Sr and the five molecules of water associated with it are located between the different layers. (orig.)

  18. 2-(4-Fluorophenyl-2H-chromen-4(3H-one

    Directory of Open Access Journals (Sweden)

    Michał Wera

    2012-02-01

    Full Text Available In the crystal structure of the title compound, C15H11FO2, molecules form inversion dimers through pairs of weak C—H...O hydrogen bonds. Dimers oriented in parallel, linked by C—H...π contacts, are arranged in columns along the b axis. The fluorophenyl ring and the benzene ring of the 2H-chromen-4(3H-one unit are inclined to one another by 70.41 (16°. They are respectively parallel in a given column or almost perpendicular [oriented at an angle of 87.8 (1°] in neighbouring (inversely oriented columns, forming a herringbone pattern.

  19. Three-dimensional Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O heterostructures for improving photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    He, Xiaoyu [Department of Applied Physics, Chongqing University, Chongqing 400044 (China); Department of Physics and Electronic Engineering, Yangtze Normal University, Chongqing 408100 (China); Hu, Chenguo, E-mail: hucg@cqu.edu.cn [Department of Applied Physics, Chongqing University, Chongqing 400044 (China); Xi, Yi; Zhang, Kaiyou; Hua, Hao [Department of Applied Physics, Chongqing University, Chongqing 400044 (China)

    2014-02-01

    Highlights: • Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O 3D network heterostructures are prepared via a simple precipitatation method. • Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O networks exhibit much enhanced photocatalytic activity. • High photocatalytic activity is attributed to its heterostructure and 3D architectures. - Abstract: Three-dimensional Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O heterostructures were fabricated by loading Ag{sub 2}O nanoparticles on WO{sub 3}·0.33H{sub 2}O 3D networks via a simple chemical precipitation method. The Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O heterostructures exhibited much enhanced photocatalytic activity for the degradation of methylene blue (MB) under simulated solar light irradiation. The optimal molar ratio of Ag{sub 2}O and WO{sub 3}·0.33H{sub 2}O is 1:2. The outstanding photocatalytic activity of the Ag{sub 2}O/WO{sub 3}·0.33H{sub 2}O can be attributed to its large surface area of the three-dimensional networks, the enhanced sunlight absorption and the prevention of electrons–holes combination from the heterostructures. The experiment result demonstrates that wide band gap semiconductor (WO{sub 3}·0.33H{sub 2}O) modified by narrow band gap metal oxide (Ag{sub 2}O) with 3D architecture will be an effective route to enhance its photocatalytic activity.

  20. Ab initio and transition state theory study of the OH + HO2H2O + O2(3Σg−)/O2(1Δg) reactions: yield and role of O2(1Δg) in H2O2 decomposition and in combustion of H2

    KAUST Repository

    Monge Palacios, Manuel

    2018-01-22

    Reactions of hydroxyl (OH) and hydroperoxyl (HO2) are important for governing the reactivity of combustion systems. We performed post-CCSD(T) ab initio calculations at the W3X-L//CCSD = FC/cc-pVTZ level to explore the triplet ground-state and singlet excited-state potential energy surfaces of the OH + HO2H2O + O2(3Σg−)/O2(1Δg) reactions. Using microcanonical and multistructural canonical transition state theories, we calculated the rate constant for the triplet and singlet channels over the temperature range 200–2500 K, represented by k(T) = 3.08 × 1012T0.07 exp(1151/RT) + 8.00 × 1012T0.32 exp(−6896/RT) and k(T) = 2.14 × 106T1.65 exp(−2180/RT) in cm3 mol−1 s−1, respectively. The branching ratios show that the yield of singlet excited oxygen is small (<0.5% below 1000 K). To ascertain the importance of singlet oxygen channel, our new kinetic information was implemented into the kinetic model for hydrogen combustion recently updated by Konnov (Combust. Flame, 2015, 162, 3755–3772). The updated kinetic model was used to perform H2O2 thermal decomposition simulations for comparison against shock tube experiments performed by Hong et al. (Proc. Combust. Inst., 2013, 34, 565–571), and to estimate flame speeds and ignition delay times in H2 mixtures. The simulation predicted a larger amount of O2(1Δg) in H2O2 decomposition than that predicted by Konnov\\'s original model. These differences in the O2(1Δg) yield are due to the use of a higher ab initio level and a more sophisticated methodology to compute the rate constant than those used in previous studies, thereby predicting a significantly larger rate constant. No effect was observed on the rate of the H2O2 decomposition and on the flame speeds and ignition delay times of different H2–oxidizer mixtures. However, if the oxidizer is seeded with O3, small differences appear in the flame speed. Given that O2(1Δg) is much more reactive than O2(3Σg−), we do not preclude an effect of the

  1. Betaine Phosphate (CH3)3N+CH2COO-.H3PO4 Modification Using D2O

    International Nuclear Information System (INIS)

    Saryati; Ridwan; Deswita; Sugiantoro, Sugik

    2002-01-01

    Betaine fosfate (CH 3 ) 3 N + CH 2 COO - .H 3 PO 4 modification by using D 2 O has been studied. This modification was carried out by slowly evaporation the saturated Betaine phosphat in the D 2 O solution in the dry box at 40 o C, until the dry crystal were formed. Based on the NMR data, can be concluded that the exchange process with D has been runed well and Betaine phosphate-D (CH 3 ) 3 N + CH 2 COO - .H 3 PO 4 has been resulted. From the X-ray diffraction pattern data can be concluded that there are a deference in the crystal structure between Betaine phosphate and Betaine phosphate modification result. From the Differential Scanning Colorimeter (DSC) diagram at the range temperature from 30 o C to 250 o C, can be shown that the Betaine phosphate-H has two endothermic transition phase, at 99 o C with a very little adsorbed calor and at 221.50 o C with -26.75 cal/g. Modified Betaine phosphate has also two endothermic transition phase, at 99.86 o C with -1.94 cal/g and at 171.01 o C with -3.48 cal/g. It can be conclosed that the D atom substitution on the H atoms in Betaine phosphate, to change the crystal and the endothermic fase temperature and energy

  2. Thermal decomposition of Cu(NO{sub 3}){sub 2}{center_dot}3H{sub 2}O at reduced pressures

    Energy Technology Data Exchange (ETDEWEB)

    Morozov, I.V.; Znamenkov, K.O.; Korenev, Yu.M.; Shlyakhtin, O.A

    2003-07-28

    Thermolysis of Cu(NO{sub 3}){sub 2}{center_dot}3H{sub 2}O is studied by means of XRD analysis in situ and mass spectral analysis of the gas phase at P=1/10 Pa at low heating rate. It is shown that stage I of the dehydration (40-80 deg. C) results in the consecutive appearance of crystalline Cu(NO{sub 3}){sub 2}{center_dot}2.5H{sub 2}O and Cu(NO{sub 3}){center_dot}H{sub 2}O. Anhydrous Cu(NO{sub 3}){sub 2} formed during further dehydration at 80-110 deg. C is moderately sublimed at 120-150 deg. C. Dehydration is accompanied by thermohydrolysis, leading to the appearance of Cu{sub 2}(OH){sub 3}NO{sub 3} and gaseous H{sub 2}O, HNO{sub 3}, NO{sub 2}, and H{sub 2}O. The higher pressure in the system, the larger amount of thermohydrolysis products is observed. The formation of the crystalline intermediate CuO{sub x}(NO{sub 3}){sub y} was observed by diffraction methods. Final product of thermolysis (CuO) is formed at 200-250 deg. C.

  3. Hydrothermal synthesis and characterization of the praseodymium borate-nitrate Pr[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub 0.87}]NO{sub 3}.2H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Ortner, Teresa S.; Huppertz, Hubert [Innsbruck Univ. (Austria). Inst. fuer Allgemeine, Anorganische und Theoretische Chemie

    2017-10-01

    The praseodymium borate-nitrate Pr[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub 0.87}]NO{sub 3}.2H{sub 2}O was obtained in a hydrothermal synthesis. It crystallizes monoclinically in the space group P2{sub 1}/n (no. 14) with four formula units (Z=4) and unit cell parameters of a=641.9(3), b=1551.8(7), c=1068.4(5) pm, with β=90.54(2) yielding V=1.0643(8) nm{sup 3}. The defect variant constitutes the missing member in the series of isostructural, early rare earth borate-nitrates of the composition RE[B{sub 5}O{sub 8}(OH)(H{sub 2}O){sub x}]NO{sub 3}.2H{sub 2}O [RE=La (x=0; 1), Ce (x=1), Nd (x=0.85), Sm (x=0)]. In addition to powder and single-crystal X-ray diffraction data, the novel borate-nitrate was characterized through IR and Raman spectroscopy.

  4. I + (H2O)2 → HI + (H2O)OH Forward and Reverse Reactions. CCSD(T) Studies Including Spin-Orbit Coupling.

    Science.gov (United States)

    Wang, Hui; Li, Guoliang; Li, Qian-Shu; Xie, Yaoming; Schaefer, Henry F

    2016-03-03

    The potential energy profile for the atomic iodine plus water dimer reaction I + (H2O)2 → HI + (H2O)OH has been explored using the "Gold Standard" CCSD(T) method with quadruple-ζ correlation-consistent basis sets. The corresponding information for the reverse reaction HI + (H2O)OH → I + (H2O)2 is also derived. Both zero-point vibrational energies (ZPVEs) and spin-orbit (SO) coupling are considered, and these notably alter the classical energetics. On the basis of the CCSD(T)/cc-pVQZ-PP results, including ZPVE and SO coupling, the forward reaction is found to be endothermic by 47.4 kcal/mol, implying a significant exothermicity for the reverse reaction. The entrance complex I···(H2O)2 is bound by 1.8 kcal/mol, and this dissociation energy is significantly affected by SO coupling. The reaction barrier lies 45.1 kcal/mol higher than the reactants. The exit complex HI···(H2O)OH is bound by 3.0 kcal/mol relative to the asymptotic limit. At every level of theory, the reverse reaction HI + (H2O)OH → I + (H2O)2 proceeds without a barrier. Compared with the analogous water monomer reaction I + H2O → HI + OH, the additional water molecule reduces the relative energies of the entrance stationary point, transition state, and exit complex by 3-5 kcal/mol. The I + (H2O)2 reaction is related to the valence isoelectronic bromine and chlorine reactions but is distinctly different from the F + (H2O)2 system.

  5. The C2H3O+ chemi-ion acetyl cation or O-protonated ketene

    DEFF Research Database (Denmark)

    Egsgaard, H.; Carlsen, L.

    1995-01-01

    The C2H3O+ chemi-ion sampled from a premixed methane/oxygen flame has been demonstrated to be the acetyl cation based on ion-molecule reactions with isoprene and 1,3-dioxolane.......The C2H3O+ chemi-ion sampled from a premixed methane/oxygen flame has been demonstrated to be the acetyl cation based on ion-molecule reactions with isoprene and 1,3-dioxolane....

  6. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce, Nd

    International Nuclear Information System (INIS)

    De Almeida, Lucie; Grandjean, Stephane; Abraham, Francis; Rivenet, Murielle; Patisson, Fabrice

    2014-01-01

    New hydrazinium lanthanide oxalates N_2H_5[Ln_2(C_2O_4)_4(N_2H_5)].4H_2O, Ln = Ce (Ce-H_yO_x) and Nd (Nd- H_yO_x), were synthesized by hydrothermal reaction at 150 C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2_1/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Angstroms, β = 116.638(4) degrees, V = 2021.4(7) Angstroems"3, Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO_9 and NdO_8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm"-"1 confirms the coordination of N_2H_5"+ to the metal. These polyhedra are connected through μ"2 and μ"3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-H_yO_x) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO_2 and Ce_0_._5Nd_0_._5O_1_._7_5 are formed at low temperature from Ce-H_yO_x and CeNd-H_yO_x, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxy-mono-cyanamides Ln_2O_2CN_2 are formed. (authors)

  7. ENDOR determination of the proton positions around Gd3+ in La(C2H5SO4)3.9H2O

    International Nuclear Information System (INIS)

    Beer, R. de; Biesboer, F.; Ormondt, D. van

    1976-01-01

    The water proton positions around Gd 3+ in La(C 2 H 5 SO 4 ) 3 .9H 2 O have been determined by means of ENDOR. The positions of the nearest neighbour water oxygens are discussed on the basis of a superposition model analysis of the ratios b 2 0 /A 2 0 2 >, b 6 6 /b 6 0 and mod(A 6 6 )modA 6 0 . (Auth.)

  8. Chlorogenic acid analogues from Gynura nepalensis protect H9c2 cardiomyoblasts against H2O2-induced apoptosis.

    Science.gov (United States)

    Yu, Bang-Wei; Li, Jin-Long; Guo, Bin-Bin; Fan, Hui-Min; Zhao, Wei-Min; Wang, He-Yao

    2016-11-01

    Chlorogenic acid has shown protective effect on cardiomyocytes against oxidative stress-induced damage. Herein, we evaluated nine caffeoylquinic acid analogues (1-9) isolated from the leaves of Gynura nepalensis for their protective effect against H 2 O 2 -induced H9c2 cardiomyoblast damage and explored the underlying mechanisms. H9c2 cardiomyoblasts were exposed to H 2 O 2 (0.3 mmol/L) for 3 h, and cell viability was detected with MTT assay. Hoechst 33342 staining was performed to evaluate cell apoptosis. MMPs (mitochondrial membrane potentials) were measured using a JC-1 assay kit, and ROS (reactive oxygen species) generation was measured using CM-H 2 DCFDA. The expression levels of relevant proteins were detected using Western blot analysis. Exposure to H 2 O 2 markedly decreased the viability of H9c2 cells and catalase activity, and increased LDH release and intracellular ROS production; accompanied by a loss of MMP and increased apoptotic rate. Among the 9 chlorogenic acid analogues as well as the positive control drug epigallocatechin gallate (EGCG) tested, compound 6 (3,5-dicaffeoylquinic acid ethyl ester) was the most effective in protecting H9c2 cells from H 2 O 2 -induced cell death. Pretreatment with compound 6 (1.56-100 μmol/L) dose-dependently alleviated all the H 2 O 2 -induced detrimental effects. Moreover, exposure to H 2 O 2 significantly increased the levels of Bax, p53, cleaved caspase-8, and cleaved caspase-9, and decreased the level of Bcl-2, resulting in cell apoptosis. Exposure to H 2 O 2 also significantly increased the phosphorylation of p38, JNK and ERK in the H9c2 cells. Pretreatment with compound 6 (12.5 and 25 μmol/L) dose-dependently inhibited the H 2 O 2 -induced increase in the level of cleaved caspase-9 but not of cleaved caspase-8. It also dose-dependently suppressed the H 2 O 2 -induced phosphorylation of JNK and ERK but not that of p38. Compound 6 isolated from the leaves of Gynura nepalensis potently protects H9c2

  9. Synthesis, structural characterization, and dehydration analysis of uranyl zinc mellitate, (UO{sub 2})Zn(H{sub 2}O){sub 4}(H{sub 2}mel).2H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Olchowka, Jakub; Volkringer, Christophe; Henry, Natacha; Loiseau, Thierry [Unite de Catalyse et Chimie du Solide (UCCS) - UMR CNRS 8181, Universite de Lille Nord de France, USTL-ENSCL, Villeneuve d' Ascq (France)

    2013-04-15

    A new heterometallic uranyl zinc carboxylate, (UO{sub 2})Zn(H{sub 2}O){sub 4}(H{sub 2}mel).2H{sub 2}O, has been hydrothermally prepared (150 C, 24 h) by using 1,2,3,4,5,6-benzenehexacarboxylic acid (mellitic acid) as organic linker in order to form a three-dimensional network. Four of the six carboxylate groups of the mellitate ligand interact with mononuclear uranyl or zinc cations, which are eightfold (hexagonal bipyramid, UO{sub 8}) or sixfold [octahedron, ZnO{sub 2}(H{sub 2}O){sub 4}] coordinated, respectively. The remaining free carboxylate arms of the mellitate species preferentially interact through hydrogen bonds with water molecules trapped within the framework. Thermogravimetric and X-ray thermodiffraction (up to 800 C) analyses and in situ infrared spectroscopy (up to 210 C) indicated that both free and bound water species are evacuated from the structure in one step between 80 and 170 C, followed by its transformation into an unknown, anhydrous, poorly crystalline phase [UO{sub 2}Zn(mel)] up to 320 C. After the formation of an amorphous phase, the re-crystallization of oxides α-ZnU{sub 3}O{sub 10} and ZnO was observed from 460 C. The fluorescence spectrum of the as-synthesized uranyl zinc mellitate shows the six bands that are typical for vibronic couplings of the [O=U=O]{sup 2+} moiety. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. 5-Isobutyl-4-phenylsulfonyl-1H-pyrazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    M. Venkatesh

    2010-12-01

    Full Text Available The title compound, C13H16N2O3S, consists of two crystallographically independent molecules with similar geometries and exists in a keto form, the C=O bond lengths being 1.267 (2 and 1.254 (2 Å. In both molecules, the pyrazole rings are approximately planar, with maximum deviations of 0.017 (2 and 0.010 (2 Å, and the dihedral angles between the pyrazole and phenyl rings are 83.63 (11 and 70.07 (12°. In one molecule, an intramolecular C—H...O hydrogen bond with an S(6 ring motif is observed. In the crystal, intermolecular N—H...O and C—H...O hydrogen bonds link the molecules into two-dimensional networks parallel to the ab plane.

  11. 2-(4-Fluoroanilino-3-(2-hydroxyethylquinazolin-4(3H-one

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available The molecular and crystal structures of the title compound, C16H14FN3O2, are stabilized by intramolecular N—H...O and intermolecular O—H...O hydrogen bonds. The existence of non-classical intramolecular C—H...N hydrogen bonds provides a dihedral angle between the fluoro-substituted benzene and pyrimidinone rings of 7.9 (1°.

  12. Solid solutions in the system Nd2(SeO4)3 - Sm2(SeO4)3 - H2O

    International Nuclear Information System (INIS)

    Serebrennikov, V.V.; Tsybukova, T.N.; Velikov, A.A.

    1984-01-01

    Using the method of isothermal solubility at 25 deg C the system Nd 2 (SeO 4 ) 3 -Sm 2 (SeO 4 ) 3 -H 2 O has been studied. Roentgenographic recording of solid ''residues'' is realized. For solid solutions energies of interchange and formation heats are calculated. Formation heats of solid solutions on the basis of samarium selenates are also found experimentally

  13. Speciation in the aqueous H+/H2VO4-/H2O2/citrate system of biomedical interest.

    Science.gov (United States)

    Gorzsás, András; Getty, Kendra; Andersson, Ingegärd; Pettersson, Lage

    2004-09-21

    The speciation in the quaternary aqueous H+/H2VO4-/H2O2/citrate (Cit3-) and H+/H2VO4-/Cit3-/L-(+)-lactate (Lac-) systems has been determined at 25 degrees C in the physiological medium of 0.150 M Na(Cl). A combination of 51V NMR integral intensities and chemical shift (Bruker AMX500) as well as potentiometric data (glass electrode) have been collected and evaluated with the computer program LAKE, which is able to treat multimethod data simultaneously. The pKa-values for citric acid have been determined as 2.94, 4.34 and 5.61. Altogether six vanadate-citrate species have been found in the ternary H+/H2VO4-/Cit3- system in the pH region 2-10, only two of which are mononuclear. Reduction of vanadium(V) becomes more pronounced at pH acidic solutions limited the final model to pH > 4. In the quaternary H+/H2VO4-/Cit3-/Lac- system, two mixed-ligand species have been determined, with the compositions V2CitLac2- and V2CitLac3- (pKa = 5.0). To our knowledge, this is the first time such complexes have been reported for vanadium(V). 51V NMR chemical shifts, compositions and formation constants are given, and equilibrium conditions are illustrated in distribution diagrams as well as the fit of the model to the experimental data. When suitable, structural proposals are given, based on 13C NMR measurements and available literature data of related compounds.

  14. An i.r. investigation on some calcium aluminate hydrates, Ca2Al(OH)6+X-.yH2O (= 3CaO.Al2O3.CaX2.nH2O, X- = univalent anion)

    NARCIS (Netherlands)

    Houtepen, C.J.M.; Stein, H.N.

    1976-01-01

    The i.r. spectra of some hydrated and dehydrated calcium aluminate hydrates of the type Ca2Al(OH)6+X-·yH2O with X- = Cl-, Br-, J-, ClO3-, NO3-, ClO4- (y = 2) and X- = BrO3-, JO3- (2

  15. Synthesis, crystal structure and thermal decomposition mechanism of the complex [Sm(p-BrBA)3bipy.H2O]2.H2O

    International Nuclear Information System (INIS)

    Zhang Haiyan; Zhang Jianjun; Ren Ning; Xu Suling; Tian Liang; Bai Jihai

    2008-01-01

    A new binuclear samarium (III) complex [Sm(p-BrBA) 3 bipy.H 2 O] 2 .H 2 O (p-BrBA = p-bromobenzoic acid; bipy = 2,2'-bipyridine) has been synthesized and characterized by elemental analysis, UV, IR, molar conductance and TG-DTG techniques. The structure of the complex was established by single crystal X-ray diffraction. It crystallizes in triclinic, space group P1-bar with a = 8.2476(7) A, b = 13.3483(10) A, c = 15.9035(13) A, α 73.9160(10) o , β = 78.9630(10) o , γ = 74.4770(10) o , Z = 1, D c 1.947 g cm -3 , F(000) = 910. The carboxylic groups are bonded to the samarium ion in two modes: bidentate bridging, monodentate. Each center Sm 3+ ion is eight-coordinated by one 2,2'-bipyridine molecular, four bidentate bridging and a monodentate carboxylic group, as well as one water molecular. The coordination polyhedron around each Sm 3+ ion can be described as bi-capped triangular prism geometry. The thermal decomposition behavior of the title complex in a static air atmosphere was investigated by TG-DTG and IR techniques

  16. 9-Ethyl-2,3-dihydro-9H-carbazol-4(1H-one

    Directory of Open Access Journals (Sweden)

    S. Sriman Narayanan

    2008-09-01

    Full Text Available In the title compound, C28H30N2O2, the cyclohexene ring system adopts a sofa conformation. The crystal structure is stabilized by C—H...O interactions between methyl H atoms of the ethyl substituents and the O atoms of carbonyl groups of adjacent molecules, and by an intermolecular carbonyl–carbonyl interactions [3.207 (2 Å

  17. YCu(TeO32(NO3(H2O3: a novel layered tellurite

    Directory of Open Access Journals (Sweden)

    Stuart J. Mills

    2016-08-01

    Full Text Available A new hydrated yttrium copper tellurite nitrate, yttrium(III copper(II bis[trioxidotellurate(IV] nitrate trihydrate, has been synthesized hydrothermally in a Teflon-lined autoclave and structurally determined using synchrotron radiation. The new phase is the first example containing yttrium, copper and tellurium in one structure. Its crystal structure is unique, with relatively strongly bound layers extending parallel to (020, defined by YO8, CuO4 and TeO3 polyhedra, while the NO3− anions and one third of the water molecules lie between those layers. The structural unit consists of [Cu2(TeO34]4− loop-branched chains of {Cu...Te...Cu...Te} squares running parallel to [001], which are linked further into layers only through Y(O,H2O8 polyhedra. Weak `secondary' Te bonds and O—H...O hydrogen-bonding interactions, involving water molecules and layer O atoms, link the layers and interlayer species. IR spectroscopic data are also presented.

  18. Improved radiosensitive microcapsules using H2O2

    International Nuclear Information System (INIS)

    Harada, Satoshi; Ehara, Shigeru; Ishii, Keizo

    2010-01-01

    The radiation-induced releasing of the liquid-core of the microcapsules was improved using H 2 O 2 , which produced O 2 generation of H 2 O 2 after irradiation. Further, we tested whether these microcapsules enhanced the antitumor effects and decreased the adverse effects in vivo in C3He/J mice. The capsules were produced by spraying a mixture of 3.0% hyaluronic acid, 2.0% alginate, 3.0% H 2 O 2 , and 0.3 mmol of carboplatin on a mixture of 0.3 mol FeCl 2 and 0.15 mol CaCl 2 . The microcapsules were subcutaneously injected into MM46 tumors that had been inoculated in the left hind legs of C3He/J mice. The radiotherapy comprised tumor irradiation with 10 Gy or 20 Gy 60 Co. The antitumor effect of the microcapsules was tested by measuring tumor size and monitoring tumor growth. Three types of adverse effects were considered: fuzzy hair, loss of body weight, and death. The size of the capsule size was 23±2.4 μmφ and that of the liquid core, 20.2±2.2 μmφ. The injected microcapsules localized drugs around the tumor. The production of O 2 by radiation increased the release of carboplatin from the microcapsules. The antitumor effects of radiation, carboplatin, and released oxygen were synergistic. Localization of the carboplatin decreased its adverse effects. However, the H 2 O 2 caused ulceration of the skin in the treated area. The use of our microcapsules enhanced the antitumor effects and decreased the adverse effects of carboplatin. However, the skin-ulceration caused by H 2 O 2 must be considered before these microcapsules can be used clinically. (author)

  19. Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C(5)H(9)N(2)O(7)P(2))(2)(H(2)O)(2)] and [Ca(C(5)H(8)N(2)O(7)P(2))(H(2)O)](n).

    Science.gov (United States)

    Freire, Eleonora; Vega, Daniel R; Baggio, Ricardo

    2010-06-01

    Diaquabis[dihydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato-kappa(2)O,O']magnesium(II), [Mg(C(5)H(9)N(2)O(7)P(2))(2)(H(2)O)(2)], consists of isolated dimeric units built up around an inversion centre and tightly interconnected by hydrogen bonding. The Mg(II) cation resides at the symmetry centre, surrounded in a rather regular octahedral geometry by two chelating zwitterionic zoledronate(1-) [or dihydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonate] anions and two water molecules, in a pattern already found in a few reported isologues where the anion is bound to transition metals (Co, Zn and Ni). catena-Poly[[aquacalcium(II)]-mu(3)-[hydrogen 1-hydroxy-2-(imidazol-3-ium-1-yl)ethylidene-1,1-diphosphonato]-kappa(5)O:O,O':O',O''], [Ca(C(5)H(8)N(2)O(7)P(2))(H(2)O)](n), consists instead of a Ca(II) cation in a general position, a zwitterionic zoledronate(2-) anion and a coordinated water molecule. The geometry around the Ca(II) atom, provided by six bisphosphonate O atoms and one water ligand, is that of a pentagonal bipyramid with the Ca(II) atom displaced by 0.19 A out of the equatorial plane. These Ca(II) coordination polyhedra are ;threaded' by the 2(1) axis so that successive polyhedra share edges of their pentagonal basal planes. This results in a strongly coupled rhomboidal Ca(2)-O(2) chain which runs along [010]. These chains are in turn linked by an apical O atom from a -PO(3) group in a neighbouring chain. This O-atom, shared between chains, generates strong covalently bonded planar arrays parallel to (100). Finally, these sheets are linked by hydrogen bonds into a three-dimensional structure. Owing to the extreme affinity of zoledronic acid for bone tissue, in general, and with calcium as one of the major constituents of bone, it is expected that this structure will be useful in modelling some of the biologically interesting processes in which the drug takes part.

  20. H2O2: A Dynamic Neuromodulator

    Science.gov (United States)

    Rice, Margaret E.

    2012-01-01

    Increasing evidence implicates hydrogen peroxide (H2O2) as an intra- and intercellular signaling molecule that can influence processes from embryonic development to cell death. Most research has focused on relatively slow signaling, on the order of minutes to days, via second messenger cascades. However, H2O2 can also mediate subsecond signaling via ion channel activation. This rapid signaling has been examined most thoroughly in the nigrostriatal dopamine (DA) pathway, which plays a key role in facilitating movement mediated by the basal ganglia. In DA neurons of the substantia nigra, endogenously generated H2O2 activates ATP-sensitive K+ (KATP) channels that inhibit DA neuron firing. In the striatum, H2O2 generated downstream from glutamatergic AMPA receptor activation in medium spiny neurons acts as a diffusible messenger that inhibits axonal DA release, also via KATP channels. The source of dynamically generated H2O2 is mitochondrial respiration; thus, H2O2 provides a novel link between activity and metabolism via KATP channels. Additional targets of H2O2 include transient receptor potential (TRP) channels. In contrast to the inhibitory effect of H2O2 acting via KATP channels, TRP channel activation is excitatory. This review describes emerging roles of H2O2 as a signaling agent in the nigrostriatal pathway and other basal ganglia neurons. PMID:21666063

  1. Quasielastic neutron scattering and infra-red band contour study of H2O reorientations in [Ni(H2O)6] (ClO4)2

    International Nuclear Information System (INIS)

    Janik, J.A.; Janik, J.M.; Otnes, K.; Stanek, T.

    1980-01-01

    IR band contour measurements carried out for [Ni(H 2 O) 6 ] (ClO 4 ) 2 revealed an existence of fast H 2 O 180 deg flips around Ni-O axes at room temperatures. These flips were subjected to a more accurate study by the quasielastic neutron scattering method. Correlation times of the order of picosecond were obtained for room temperatures and the barrier to rotation of ca. 7 kcal/mole. The results are compared to those previously obtained for [Mg(H 2 O) 6 ] (ClO 4 ) 2 and also to those for [Ni(NH 3 ) 6 ] (ClO 4 ) 2 and [Mg(NH 3 ) 6 ] (ClO 4 ) 2 . (author)

  2. Synthesis, structure, and characterization of a new sandwich-type arsenotungstocerate, [As 2W 18Ce 3O 71(H 2O) 3] 12-

    Science.gov (United States)

    Alizadeh, M. H.; Eshtiagh-Hosseini, H.; Khoshnavazi, R.

    2004-01-01

    The rational synthesis of the new sandwich-type arsenotungstocerate [As 2W 18Ce 3O 71(H 2O) 3] 12- is reported for the first time by reaction of the trivacant lacunary species A-α-[AsW 9O 34] 9- with appropriate Ce IV. The single crystal structure analysis was carried out on K 7(H 3O) 5[As 2W 18Ce 3O 71(H 2O) 3]·9H 2O; H 39As 2Ce 3K 7O 88W 18; ( 2) which crystallizes in triclinic system, space group P overline1 with a=11.615(5) Å, b=17.638(7) Å, c=19.448(8) Å, α=73.643(7)°, β=88.799(7)°, γ=88.078(7)° and Z=2. The anion consists on two lacunary A-α-[AsW 9O 34] 9- Keggin moieties linked via a (H 2OCeO) 3 belt leading to a sandwich-type structure. Each cerium atom adopts tri-capped trigonal-prismatic coordination achieved by two terminal oxygen of an edge shared paired of WO 6 octahedra to each A-α-AsW 9O 349- moiety and two oxygen from the belt and the cap by one μ 3-O (As, W 2) to each A-α-AsW 9O 349- moiety and one external water ligand. The Ce-O bond lengths average in CeO 6 group, Ce-O(As, W 2) and Ce-O(nW) are 2.300(9), 2.887(3) and 2.682(5) Å, respectively. The acid/base titration curve reveals that the anion has two different titrable protons.

  3. Synthesis and crystal structures of new complexes of Np(V) glycolate with 2,2'-bipyridine, [NpO2(C10H8N2)(OOC2H2OH)].1.5H2O and [NpO2(C10H8N2)(OOC2H2OH)].2.5H2O

    International Nuclear Information System (INIS)

    Charushnikova, I.A.; Krot, N.N.; Starikova, Z.A.

    2009-01-01

    Single crystals were prepared, and the structures of two complexes of Np(V) glycolate with 2,2'-bipyridine of the compositions [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)].1.5H 2 O (I) and [NpO 2 (C 10 H 8 N 2 )(OOC 2 H 2 OH)]2.5H 2 O (II) were studied. The structures of the compounds are based on neptunyl-glycolate chains in which the glycolate anion manifests its complexation ability in different manner. In structure I, the bidentate-bridging anion links the adjacent NpO 2 - cations through the oxygen atoms of the carboxylate group. The neptunyl-glycolate chains of I exhibits the mutual coordination of the NpO 2 - cations acting toward each other simultaneously as ligands and coordinating centers. In compound II, the glycolate anion is bidentately coordinated to one neptunium atom to form a planar five-membered metallocycle [NpOCCO]. The O atom external with respect to the metallocycle is in the coordination environment of the adjacent neptunyl. The nitrogen-containing molecular ligand Bipy is included into the coordination environment of Np. The coordination polyhedron of the Np atoms in both structures is a pentagonal bipyramid in which the average Np-N bond length is 2.666 Aa (I) and 2.596 Aa (II). (orig.)

  4. Study of structural phase transition in KD3 (Se O3)2 and Na H3(Se O3)2 by EPR

    International Nuclear Information System (INIS)

    Silva, J.C.M. da.

    1988-01-01

    The electron paramagnetic resonance of Se O - 2 centers in KD 3 (Se O 3 ) 2 and Na H 3 (Se O 3 ) 2 was done in the temperature ranges of -170 0 C o +80 0 C and +25 0 C to -185 0 C, respectively. (A.C.A.S.)

  5. Direct Synthesis of H2O2 over Ti-Containing Molecular Sieves Supported Gold Catalysts: A Comparative Study for In-situ-H2O2-ODS of Fuel

    International Nuclear Information System (INIS)

    Zhang, Han; Song, Haiyan; Chen, Chunxia; Han, Fuqin; Hu, Shaozheng; Liu, Guangliang; Chen, Ping; Zhao, Zhixi

    2013-01-01

    Direct synthesis of H 2 O 2 and in situ oxidative desulfurization of model fuel over Au/Ti-HMS and Au/TS-1 catalysts has been comparatively investigated in water or methanol. Maximum amount (82%) of active Au 0 species for H 2 O 2 synthesis was obtained. Au/Ti-HMS and Au/TS-1 exhibited the contrary performances in H 2 O 2 synthesis as CH 3 OH/H 2 O ratio of solvent changed. H 2 O 2 decomposition and hydrogenation in water was inhibited by the introduction of methanol. Effect of O 2 /H 2 ratio on H 2 O 2 concentration, H 2 conversion and H 2 O 2 selectivity revealed a relationship between H 2 O 2 generation and H2 consumption. The highest dibenzothiophene removal rate (83.2%) was obtained over Au/Ti-HMS in methanol at 1.5 of O 2 /H 2 ratio and 60 .deg. C. But removal of thiophene over Au/TS-1 should be performed in water without heating to obtain a high removal rate (61.3%). Meanwhile, H 2 conversion and oxidative desulfurization selectivity of H 2 were presented

  6. A nine-dimensional ab initio global potential energy surface for the H2O+ + H2H3O+ + H reaction

    Science.gov (United States)

    Li, Anyang; Guo, Hua

    2014-06-01

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm-1. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H4O+ well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H2O+ rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H2O+ reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

  7. A nine-dimensional ab initio global potential energy surface for the H2O+ + H2H3O+ + H reaction

    International Nuclear Information System (INIS)

    Li, Anyang; Guo, Hua

    2014-01-01

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm −1 . The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H 4 O + well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H 2 O + rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H 2 O + reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction

  8. Hydrogen constituents of the mesosphere inferred from positive ions - H2O, CH4, H2CO, H2O2, and HCN

    Science.gov (United States)

    Kopp, E.

    1990-01-01

    The concentrations in the mesosphere of H2O, CH4, H2CO, H2O2, and HCN were inferred from data on positive ion compositions, obtained from one mid-latitude and four high-latitude rocket flights. The inferred concentrations were found to agree only partially with the ground-based microwave measurements and/or model prediction by Garcia and Solomon (1985). The CH4 concentration was found to vary between 70 and 4 ppb in daytime and 900 and 100 ppbv at night, respectively. Unexpectedly high H2CO concentrations were obtained, with H2CO/H2O ratios between 0.0006 and 0.1, and a mean HCN volume mixing ratio of 6 x 10 to the -10th was inferred.

  9. Hyperpolarized H2O MR angiography

    DEFF Research Database (Denmark)

    Ardenkjær-Larsen, Jan Henrik; Laustsen, Christoffer; Bowen, Sean

    2014-01-01

    polarization followed by dissolution in D2O. A water 1H signal enhancement of 77 times compared with 4.7 Tesla was obtained. This corresponds to a polarization of 3.5% for the 3.9 mol/L 1H in D2O . Moreover, a T1 in excess of 20 s was achieved. The use of hyperpolarized water as a contrast agent presents a new...

  10. Crystal structure, quantum mechanical investigation, IR and NMR spectroscopy of two new organic perchlorates: (C6H18N3)·(ClO4)3H2O (I) and (C9H11N2)·ClO4(II)

    Science.gov (United States)

    Bayar, I.; Khedhiri, L.; Soudani, S.; Lefebvre, F.; Ferretti, V.; Ben Nasr, C.

    2018-06-01

    The reaction of perchloric acid with 1-(2-aminoethyl)piperazine or 5,6-dimethyl-benzimidazole results in the formation of 1-(2-amonioethyl)piperazine-1,4-dium triperchlorate hydrate (C6H18N3)·(ClO4)3·H2O (I) or 5,6-dimethyl-benzylimidazolium perchlorate (C9H11N2)·ClO4(II). Both compounds were fully structurally characterized including single crystal X-ray diffraction analysis. Compound (I) crystallizes in the centrosymmetric triclinic space group P 1 bar with the lattice parameters a = 7.455 (2), b = 10.462 (2), c = 10.824 (2) Å, α = 80.832 (2), β = 88.243 (2), γ = 88.160 (2) °, Z = 2 and V = 832.77 (3) Å3. Compound (II) has been found to belong to the P21/c space group of the monoclinic system, with a = 7.590 (3), b = 9.266 (3), c = 16.503 (6) Å, β = 107.38 (2) °, V = 1107.69 (7) Å3 and Z = 4. The structures of (I) and (II) consist of slightly distorted [ClO4]- tetrahedra anions and 1-(2-amonioethyl)piperazine-1,4-dium trication (I) or 5,6-dimethyl-benzylimidazolium cations (II) and additionally a lattice water in (I). The crystal structures of (I) and (II) exhibit complex three-dimensional networks of H-bonds connecting all their components. In the atomic arrangement of (I), the ClO4- anions form corrugated chains, while in (II) the atomic arrangement exhibits wide pseudo-hexagonal channels of ClO4 tetrahedra including the organic entities. The lattice water serves as a link between pairs of cations and pairs of anions via several Osbnd H⋯O and N-H⋯O interactions in compound (I). The vibrational absorption bands were identified by infrared spectroscopy. These compounds were also investigated by solid-state 13C, 35Cl and 15N NMR spectroscopy. DFT calculations allowed the attribution of the IR and NMR bands. Intermolecular interactions were investigated by Hirshfeld surfaces. Electronic properties such as HOMO and LUMO energies were derived.

  11. Hydrothermal synthesis and structural characterization of an organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en)2(H2O)]4[Cu(en)2(H2O)2][Cu2Na4(α-SbW9O33)2]·6H2O

    International Nuclear Information System (INIS)

    Liu, Yingjie; Cao, Jing; Wang, Yujie; Li, Yanzhou; Zhao, Junwei; Chen, Lijuan; Ma, Pengtao; Niu, Jingyang

    2014-01-01

    An organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu(en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O (1) has been synthesized by reaction of Sb 2 O 3 , Na 2 WO 4 ·2H 2 O, CuCl 2 ·2H 2 O with en (en=ethanediamine) under hydrothermal conditions and structurally characterized by elemental analysis, inductively coupled plasma atomic emission spectrometry, IR spectrum and single-crystal X-ray diffraction. 1 displays a centric dimeric structure formed by two equivalent trivacant Keggin [α-SbW 9 O 33 ] 9− subunits sandwiching a hexagonal (Cu 2 Na 4 ) cluster. Moreover, those related hexagonal hexa-metal cluster sandwiched tungstoantimonates have been also summarized and compared. The variable-temperature magnetic measurements of 1 exhibit the weak ferromagnetic exchange interactions within the hexagonal (Cu 2 Na 4 ) cluster mediated by the oxygen bridges. - Graphical abstract: An organic–inorganic hybrid (Cu 2 Na 4 ) sandwiched tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu (en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O was synthesized and magnetic properties was investigated. Display Omitted - Highlights: • Organic–inorganic hybrid sandwich-type tungstoantimonate. • (Cu 2 Na 4 sandwiched) tungstoantimonate [Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ] 10− . • Ferromagnetic tungstoantimonate

  12. Application of H2O2 and H2O2/Fe0 in removal of Acid Red 18 dye from aqueous solutions

    Directory of Open Access Journals (Sweden)

    Nazari Shahram

    2013-08-01

    Full Text Available Background & Aims of the Study: Organic dyes with a complex structure are often toxic, carcinogenic, mutagenic, non-biodegradation and stable in the environment and if released to the environment without treatment can endanger the environment and human health. The aim of this study was to evaluate the performance of H2O2 and H2O2/Fe0 Iron in removal of dye Acid Red 18 from aqueous solutions. Materials & Methods: This study was conducted at the laboratory scale. In this study, the removal efficiency of Acid Red 18 from a synthetic solution by H2O2 and H2O2/Fe0 was investigated. As well as Effect of solution pH, dye concentration, Concentration of Nanoscale Zero-Valent Iron, H2O2 and contact time in decolorization efficiency was investigated. Results: Results show that in pH=3, Contact time of 80 minutes, dye concentration of 50 mg/l and Concentration of Nanoscale Zero-Valent Iron of 2 g/l and H2O2 concentration equal to 200 mmol/l, the removal efficiency was about 98%. Conclusions: According to the results of experiments, H2O2/Fe0 has high efficiency in removal of Acid Red 18 from aqueous solution.

  13. Hydrates of the alkali trioxidomonosulfidomolybdates and -tungstates. K{sub 2}[(Mo/W)O{sub 3}S] . 1.5 H{sub 2}O and (Rb/Cs){sub 2}[(Mo/W)O{sub 3}S] . H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Lehner, Anna J.; Braitsch, Milan; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

    2012-11-01

    The trioxidomonosulfidomolybdate and -tungstate anions [(Mo/W)O{sub 3}S]{sup 2-} are the first products formed when passing H{sub 2}S gas through a solution of the oxidometalates. Their potassium, rubidium and cesium salt hydrates form as crystalline precipitates from these solutions depending on pH, the polarity of the solvent, educt concentrations and temperature. The structures of the sesqui- (K) and mono- (Rb, Cs) hydrates have been determined by means of X-ray single crystal diffraction data. The potassium sesquihydrates K{sub 2}[(Mo/W)O{sub 3}S] . 1.5 H{sub 2}O are isotypic and crystallize with a new structure type (monoclinic, space group C2/c, M = Mo/W: a = 987.0(2)/993.13(11), b = 831.75(14)/831.10(11), c = 1868.9(4)/1865.2(2) pm, {beta} = 99.34(2)/99.153(8) , R1 = 0.0352/0.0390). In the crystal structure the [(Mo/W)O{sub 3}S]{sup 2-} anions are connected via hydrogen bonds to form columns along the c direction. Channels containing only water molecules run along the [101] direction. The dehydration process proceeds in a topotactic reaction between 60 to 95 C and yields crystals of the anhydrous salts K{sub 2}[(Mo/W)O{sub 3}S]. The two different K+ cations exhibit a 5 + 3 and 5 + 2 O/S coordination. The heavier alkali metal cations form the four monohydrates (Rb/Cs){sub 2}[(Mo/W)O{sub 3}S] . H{sub 2}O (trigonal rhombohedral, space group R anti 3m) with lattice parameters for the Rb/Cs molybdates of a = 621.17(6)/624.62(10), c = 3377.9(4)/3388.6(8) pm (R1 = 0.0505/0.0734) and the tungstates of a = 642.80(3)/643.3(4), c = 3532.8(3)/3566(4) pm (R1 = 0.0348/0.0660). In the structures the 3m symmetrical tetrahedra are arranged to form double layers in such a way, that the O{sub 3} bases of the tetrahedra are pointing towards each other in a staggered conformation. These double layers are stacked in the c direction in a rhombohedral sequence. In these hydrates, there are no distinct hydrogen bonds. Instead, partially disordered pairs of H{sub 2}O molecules are

  14. The first 3D malonate bridged copper [Cu(O2C–CH2–CO2H)2·2H2O]: Structure, properties and electronic structure

    International Nuclear Information System (INIS)

    Seguatni, A.; Fakhfakh, M.; Smiri, L.S.; Gressier, P.; Boucher, F.; Jouini, N.

    2012-01-01

    A new inorganic-organic compound [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)–malonic acid–H 2 O. Its framework is built up through carboxyl bridged copper where CuO 6 octahedra are elongated with an almost D 4h symmetry (4+2) due to the Jahn–Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2–300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U eff value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O 2 C–CH 2 –CO 2 H) 2 ·2H 2 O]: the first 3D hybrid organic–inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: ► A new organic–inorganic material with an unprecedented topology is synthesized. ► Crystallographic structure is determined using single crystal X-ray diffraction. ► Electronic structure is obtained from DFT, GGA+U calculation. ► Framework can be described as formed from CuC 4 tetrahedron sharing four corners. ► This structure can be classified as an extended diamond structure.

  15. H2O2 Synthesis Induced by Irradiation of H2O with Energetic H(+) and Ar(+) Ions at Various Temperatures

    Science.gov (United States)

    Baragiola, R. A.; Loeffler, M. J.; Raut, U.; Vidal, R. A.; Carlson, R. W.

    2004-01-01

    The detection of H2O2 on Jupiter's icy satellite Europa by the Galileo NIMS instrument presented a strong evidence for the importance of radiation effects on icy surfaces. A few experiments have investigated whether solar flux of protons incident on Europa ice could cause a significant if any H2O2 production. These published results differ as to whether H2O2 can be formed by ions impacting water at temperatures near 80 K, which are appropriate to Europa. This discrepancy may be a result of the use of different incident ion energies, different vacuum conditions, or different ways of processing the data. The latter possibility comes about from the difficulty of identifying the 3.5 m peroxide OH band on the long wavelength wing of the much stronger water 3.1 m band. The problem is aggravated by using straight line baselines to represent the water OH band with a curvature, in the region of the peroxide band, that increases with temperature. To overcome this problem, we use polynomial baselines that provide good fits to the water band and its derivative.

  16. Magnetic measurements and neutron diffraction study of the layered hybrid compounds Mn(C8H4O4)(H2O)2 and Mn2(OH)2(C8H4O4)

    International Nuclear Information System (INIS)

    Sibille, Romain; Mesbah, Adel; Mazet, Thomas; Malaman, Bernard; Capelli, Silvia; François, Michel

    2012-01-01

    Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ) layered organic–inorganic compounds based on manganese(II) and terephthalate molecules (C 8 H 4 O 4 2− ) have been studied by DC and AC magnetic measurements and powder neutron diffraction. The dihydrated compound behaves as a 3D antiferromagnet below 6.5 K. The temperature dependence of its χT product is typical of a 2D Heisenberg system and allows determining the in-plane exchange constant J≈−7.4 K through the carboxylate bridges. The magnetic structure confirms the in-plane nearest neighbor antiferromagnetic interactions and the 3D ordering. The hydroxide based compound also orders as a 3D antiferromagnet with a higher Néel temperature (38.5 K). Its magnetic structure is described from two antiferromagnetically coupled ferromagnetic sublattices, in relation with the two independent metallic sites. The isothermal magnetization data at 2 K are consistent with the antiferromagnetic ground-state of these compounds. However, in both cases, a slope change points to field-induced modification of the magnetic structure. - Graphical abstract: The macroscopic magnetic properties and magnetic structures of two metal-organic frameworks based on manganese (II) and terephthalate molecules are presented. Highlights: ► Magnetic study of Mn(C 8 H 4 O 4 )(H 2 O) 2 and Mn 2 (OH) 2 (C 8 H 4 O 4 ). ► Two compounds with common features (interlayer linker/distance, S=5/2 spin). ► Magnetic measurements quantitatively analyzed to deduce exchange constants. ► Magnetic structures determined from neutron powder diffraction experiments.

  17. UV and VUV photolysis vs. UV/H2O2 and VUV/H2O2, treatment for removal of clofibric acid from aqueous solution.

    Science.gov (United States)

    Li, Wenzhen; Lu, Shuguang; Qiu, Zhaofu; Lin, Kuangfei

    2011-07-01

    Clofibric acid (CA), a metabolite of lipid regulators, was investigated in ultra-pure water and sewage treatment plant (STP) effluent at 10 degrees C under UV, vacuum UV (VUV), UV/H2O2 and VUV/H2O2 processes. The influences of NO3-, HCO3- and humic acid (HA) on CA photolysis in all processes were examined. The results showed that all the experimental data well fitted the pseudo-first-order kinetic model, and the apparent rate constant (k(ap)) and half-life time (t(1/2)) were calculated accordingly. Direct photolysis of CA through UV irradiation was the main process, compared with the indirect oxidation of CA due to the slight generation of hydroxyl radicals dissociated from water molecules under UV irradiation below 200 nm monochromatic wavelength emission. In contrast, indirect oxidation was the main CA degradation mechanism in UV/H2O2 and VUV/H2O2, and VUV/H2O2 was the most effective process for CA degradation. The addition of 20 mg L(-1) HA could significantly inhibit CA degradation, whereas, except for UV irradiation, the inhibitive effects of NO3- and HCO3- (1.0 x 10(-3) and 0.1 mol L(-1), respectively) on CA degradation were observed in all processes, and their adverse effects were more significant in UV/H2O2 and VUV/H2O2 processes, particularly at the high NO3- and HCO3- concentrations. The degradation rate decreased 1.8-4.9-fold when these processes were applied to a real STP effluent owing to the presence of complex constituents. Of the four processes, VUV/H2O2 was the most effective, and the CA removal efficiency reached over 99% after 40 min in contrast to 80 min in both the UV/H2O2 and VUV processes and 240 min in the UV process.

  18. Electron spin resonance study of a-Cr2O3 and Cr2O3·nH2O quasi-spherical nanoparticles

    CSIR Research Space (South Africa)

    Khamlich, S

    2011-12-01

    Full Text Available The quasi-spherical nanoparticles of hydrated Cr2O3 · nH2O, and crystalline -Cr2O3, have been synthesized by reduction of the first row (3d) transition metal complex of K2Cr2O7. The temperaturedependence of electron spin resonance (ESR) spectrum...

  19. Relaxation phenomena in CsCoCl3·2 H2O

    NARCIS (Netherlands)

    Flokstra, Jakob; Gerritsma, G.J.; Vermeulen, A.J.W.A; Botterman, A.C.

    1973-01-01

    Dynamic susceptibility measurements have been performed on a single crystal of CsCoCl3·2H2O at liquid temperatures by means of a Hartshorn mutual inductance bridge. At the magnetic phase transition a maximum in τabs(H) has been observed. A jump in τabs(T) has been found at the λ-point of liquid

  20. Uso del 3-(2-isotiocianatoetil)-5-metoxi-1H-indol para el tratamiento de enfermedades neurodegenerativas

    OpenAIRE

    León Martínez, Rafael; Egea Maiquez, Javier; Buendía Abaitua, Izaskun; Parada, Esther; Navarro, Elisa

    2013-01-01

    La presente invención se refiere al uso del 3-(2- isotiocianatoetil)-5-metoxi-1H-indol o de una composición que comprende el 3-(2-isotiocianatoetil)- 5-metoxi-1H-indol para el tratamiento de enfermedades que cursan con declive de la capacidad cognitiva o motoras secundarias a degeneración neuronal. La presente invención también se refiere al uso del 3-(2-isotiocianatoetil)-5- metoxi-1H-indol para el tratamiento de otras enfermedades neurodegenerativas que c...

  1. Generation of H2 and CO by solar thermochemical splitting of H2O and CO2 by employing metal oxides

    International Nuclear Information System (INIS)

    Rao, C.N.R.; Dey, Sunita

    2016-01-01

    Generation of H 2 and CO by splitting H 2 O and CO 2 respectively constitutes an important aspect of the present-day concerns with energy and environment. The solar thermochemical route making use of metal oxides is a viable means of accomplishing these reduction reactions. The method essentially involves reducing a metal oxide by heating and passing H 2 O or CO 2 over the nonstoichiometric oxide to cause reverse oxidation by abstracting oxygen from H 2 O or CO 2 . While ceria, perovskites and other oxides have been investigated for this purpose, recent studies have demonstrated the superior performance of perovskites of the type Ln 1−x A x Mn 1−y M y O 3 (Ln=rare earth, A=alkaline earth, M=various +2 and +3 metal ions), in the thermochemical generation of H 2 and CO. We present the important results obtained hitherto to point out how the alkaine earth and the Ln ions, specially the radius of the latter, determine the performance of the perovskites. The encouraging results obtained are exemplefied by Y 0.5 Sr 0.5 MnO 3 which releases 483 µmol/g of O 2 at 1673 K and produces 757 µmol/g of CO from CO 2 at 1173 K. The production of H 2 from H 2 O is also quite appreciable. Modification of the B site ion of the perovskite also affects the performance. In addition to perovskites, we present the generation of H 2 based on the Mn 3 O 4 /NaMnO 2 cycle briefly. - Graphical abstract: Ln 0.5 A 0.5 Mn 1−x M x O 3 (Ln=lanthanide; A=Ca, Sr; M=Al, Ga, Sc, Mg, Cr, Fe, Co) perovskites are employed for the two step thermochemical splitting of CO 2 and H 2 O for the generation of CO and H 2 . - Highlights: • Perovskite oxides based on Mn are ideal for the two-step thermochemical splitting of CO 2 and H 2 O. • In Ln 1−x A x MnO 3 perovskite (Ln=rare earth, A=alkaline earth) both Ln and A ions play major roles in the thermochemical process. • H 2 O splitting is also achieved by the use of the Mn 3 O 4 -sodium carbonate system. • Thermochemical splitting of CO 2 and H

  2. Formulation and Characterization of Cr2O3 Doped ZnO Thick Films as H2S Gas Sensor

    Directory of Open Access Journals (Sweden)

    A. V. PATIL

    2009-09-01

    Full Text Available Cr2O3 doped ZnO thick films have been prepared by screen printing technique and firing process. These films were characterized by X-ray diffraction (XRD, Scanning electron microscopy (SEM, and EDX. H2S gas sensing properties of these films were investigated at different operating temperatures and different H2S concentrations. The 7 wt. % Cr2O3 doped ZnO thick films exhibits excellent H2S gas sensing properties with maximum sensitivity of 99.12 % at 300 oC in air atmosphere with fast response and recovery time.

  3. The Phase Transitions between H 0.27V 0.27W 0.73O 3· {1}/{3} H 2O and V 0.27W 0.73O 2.865: An X-Ray, Thermal Analysis, and HREM Study

    Science.gov (United States)

    Dupont, L.; Sundberg, M.

    1998-03-01

    A mixed vanadium-tungsten oxide hydrate (H 0.27V 0.27W 0.73O 3· {1}/{3}H 2O) has been synthesized by a soft chemistry method, and the phase transitions from the hydrate (precursor) to the final product V 0.27W 0.73O 2.865have been studied by thermal analysis, X-ray powder diffraction, and high-resolution electron microscopy (HREM) techniques. Supermetastable, metastable, and stable oxides have been observed. H 0.27V 0.27W 0.73O 3· {1}/{3}H 2O possesses a structure related to WO 3· {1}/{3}H 2O. Dehydration of the precursor leads to a supermetastable phase, H 0.27V 0.27W 0.73O 3, with a structure similar to that of the hydrate. At 350°C this phase transforms to the metastable H 0.27V 0.27W 0.73O 3, with a structure isotypic with WO 3(hex). The phase transition between the hydrate and H 0.27V 0.27W 0.73O 3is both pseudomorphous and topotactic. Removal of hydrogen and oxygen from the metastable oxide induces a second phase transition at 500°C to a more stable phase, V 0.27W 0.73O 2.865, with an oxygen-deficient WO 3-type structure. The monoclinic symmetry of the latter oxide increases at higher temperature, first to orthorhombic and then to tetragonal. This transition is not pseudomorphous but of a topotactic nature. The obtained results suggest that the hydrogen content stabilizes the WO 3(hex)-related structure of the metastable phase. A hypothetical model based on HREM observations is proposed for the structural transformation H 0.27V 0.27W 0.73O 3→V 0.27W 0.73O 2.865.

  4. The effects of H+ implants on YBa2Cu3O7 superconducting materials

    International Nuclear Information System (INIS)

    Luo Chenglin; Pan Guoqiang; Han Ming; Wang Guanghou

    1993-09-01

    The variations of microstructure and electrical properties of Y-Ba-Cu O with and without H + implantation have been studied by scanning electron microscope, X-ray diffraction and IR spectrum techniques. The results have shown that these variations are directly relative to the intrinsic quality of YBa 2 Cu 3 O 7 . Microstructural change is responsible for the variations of electrical properties of YBa 2 Cu 3 O 7 superconductor. The Cu H bond formed by H + implanted into YBa 2 Cu 3 O 7 is not a key factor for these variations

  5. A model for radiolysis of water and aqueous solutions of H2, H2O2 and O2

    International Nuclear Information System (INIS)

    Ershov, B.G.; Gordeev, A.V.

    2008-01-01

    Kinetic model for the radiolysis of pure water describing the formation of H 2 , H 2 O 2 and O 2 and the radiation chemical transformations of aqueous solutions containing these compounds over a broad range of concentrations, pH, absorbed doses and dose rates is proposed and substantiated. The model includes a set of chemical reactions with optimized rate constants and the radiation chemical yields of radiolysis products. The model applicability to the description of the whole set of data on the radiation chemical transformations of water and aqueous solutions of H 2 , H 2 O 2 and O 2 is demonstrated

  6. Synthesis and crystal structure of a new neodymium(III) selenate-selenite: Nd2(SeO4)(SeO3)2(H2O)2

    International Nuclear Information System (INIS)

    Feng Meiling; Mao Jianggao

    2005-01-01

    The title new neodymium(III) selenate-selenite was obtained by hydrothermal reactions of neodymium(III) oxide, H 2 SeO 4 and 1,10-phenanthroline at 140 o C. Its structure was established by single-crystal X-ray diffraction. The title compound crystallizes in the monoclinic space group C2/c with cell parameters of a = 12.258(2) A, b 7.1024(15) A, c = 13.391(3) A, β = 104.250(2) o . The structure of Nd 2 (SeO 4 )(SeO 3 ) 2 (H 2 O) 2 is isomorphous with that of Er 2 (SeO 4 )(SeO 3 ) 2 (H 2 O) 2 , which was refined in the monoclinic space group C2 with the disordered selenate group. It features an ordered 3D network with channels along b-axis. The selenate or selenite groups alone can form a 2D layer with the Nd(III) ions. IR spectrum, TGA and luminescent studies have also been performed

  7. Thermodynamic properties and crystal structure refinement of ferricopiapite, coquimbite, rhomboclase, and Fe2(SO4)3(H2O)5

    Science.gov (United States)

    Majzlan, J.; Navrotsky, A.; McCleskey, R. Blaine; Alpers, Charles N.

    2006-01-01

    Enthalpies of formation of ferricopiapite [nominally Fe4.67(SO4)6(OH)2 (H2O)20]. coquimbite [Fe2(SO4)3(H2O)9], rhomboclase [(H3O)Fe(SO4)2 (H2O)3], and Fe2(SO4)3(H2O)5 were measured by acid (5 N HCl) solution calorimetry. The samples were characterized by wet chemical analyses and synchrotron powder X-ray diffraction (XRD). The refinement of XRD patterns gave lattice parameters, atomic positions, thermal factors, and occupancies of the sites. The calculated formulae differ slightly from the nominal compositions: Fe4.78(SO4)6 (OH)2.34(H2O)20.71 (ferricopiapite), (Fe1.47Al0.53)(SO4)3 (H2O)9.65 (coquimbite), (H3O)1.34Fe(SO4)2.17 (H2O)3.06 (rhomboclase), and Fe2(SO4)3 (H2O)5.03. All thermodynamic data are given per mole of these formulae. The measured standard enthalpies (in kJ/mol) of formation from the elements (crystalline Fe, Al, S, and ideal gases O2 and H2) at T = 298.15 K are -4115.8??4.1 [Fe2(SO4)3 (H2O)5.03], -12045.1??9.2 (ferricopiapite), -5738.4??3.3 (coquimbite), and -3201.1??2.6 (rhomboclase). Standard entropy (S??) was estimated as a sum of entropies of oxide, hydroxide, and sulfate components. The estimated S?? (in J/mol.K) values for the iron sulfates are 488.2 [Fe2(SO4)3 (H2O)5.03], 1449.2 (ferricopiapite), 638.3 (coquimbite), and 380.1 (rhomboclase). The calculated Gibbs free energies of formation (in kJ/mol) are -3499.7??4.2 [Fe2(SO4)3 (H2O)5.03], -10089.8??9.3 (ferricopiapite), -4845.6??3.3 (coquimbite), and -2688.0??2.7 (rhomboclase). These results combined with other available thermodynamic data allow construction of mineral stability diagrams in the FeIII2(SO4)3-FeII SO4-H2O system. One such diagram is provided, indicating that the order of stability of ferric sulfate minerals with decreasing pH in the range of 1.5 to -0.5 is: hydronium jarosite, ferricopiapite, and rhomboclase. ?? 2006 E. Schweizerbart'sche Verlagsbuchhandlung.

  8. Density functional study on the heterogeneous oxidation of NO over α-Fe_2O_3 catalyst by H_2O_2: Effect of oxygen vacancy

    International Nuclear Information System (INIS)

    Song, Zijian; Wang, Ben; Yu, Jie; Ma, Chuan; Zhou, Changsong; Chen, Tao; Yan, Qianqian; Wang, Ke; Sun, Lushi

    2017-01-01

    Highlights: • NO and H_2O_2 adsorption on perfect and oxygen defect α-Fe_2O_3 (0 0 1) surface were studied by DFT calculations. • H_2O_2 shows high chemical reactivity for its adsorption on oxygen defect α-Fe_2O_3 (0 0 1) surface. • Oxygen vacancy plays an important role of the catalytic oxidation of NO by H_2O_2 over the α-Fe_2O_3 catalyst surfaces. • Mechanism of NO oxidation over α-Fe_2O_3 (0 0 1) surface by H_2O_2 was explained. - Abstract: Catalytic oxidation with H_2O_2 is a promising method for NOx emission control in coal-fired power plants. Hematite-based catalysts are attracting increased attention because of their surface redox reactivity. To elucidate the NO oxidation mechanism on α-Fe_2O_3 surfaces, density functional theory (DFT) calculations were conducted by investigating the adsorption characteristics of nitric oxide (NO) and hydrogen peroxide (H_2O_2) on perfect and oxygen defect α-Fe_2O_3 (0 0 1) surfaces. Results show that NO was molecularly adsorbed on two kinds of surfaces. H_2O_2 adsorption on perfect surface was also in a molecular form; however, H_2O_2 dissociation occurred on oxygen defect α-Fe_2O_3 (0 0 1) surface. The adsorption intensities of the two gas molecules in perfect α-Fe_2O_3 (0 0 1) surface followed the order NO > H_2O_2, and the opposite was true for the oxygen defect α-Fe_2O_3 (0 0 1). Oxygen vacancy remarkably enhanced the adsorption intensities of NO and H_2O_2 and promoted H_2O_2 decomposition on catalyst surface. As an oxidative product of NO, HNO_2 was synthesized when NO and H_2O_2 co-adsorbed on the oxygen defect α-Fe_2O_3 (0 0 1) surface. Analyses of Mulliken population, electron density difference, and partial density of states showed that H_2O_2 decomposition followed the Haber–Weiss mechanism. The trends of equilibrium constants suggested that NO adsorption on α-Fe_2O_3 (0 0 1) surface was more favorable at low than at high temperatures, whereas H_2O_2 adsorption was favorable between 375 and

  9. Indirubin-3-Oxime Prevents H2O2-Induced Neuronal Apoptosis via Concurrently Inhibiting GSK3β and the ERK Pathway.

    Science.gov (United States)

    Yu, Jie; Zheng, Jiacheng; Lin, Jiajia; Jin, Linlu; Yu, Rui; Mak, Shinghung; Hu, Shengquan; Sun, Hongya; Wu, Xiang; Zhang, Zaijun; Lee, Mingyuen; Tsim, Wahkeung; Su, Wei; Zhou, Wenhua; Cui, Wei; Han, Yifan; Wang, Qinwen

    2017-05-01

    Oxidative stress-induced neuronal apoptosis plays an important role in many neurodegenerative disorders. In this study, we have shown that indirubin-3-oxime, a derivative of indirubin originally designed for leukemia therapy, could prevent hydrogen peroxide (H 2 O 2 )-induced apoptosis in both SH-SY5Y cells and primary cerebellar granule neurons. H 2 O 2 exposure led to the increased activities of glycogen synthase kinase 3β (GSK3β) and extracellular signal-regulated kinase (ERK) in SH-SY5Y cells. Indirubin-3-oxime treatment significantly reversed the altered activity of both the PI3-K/Akt/GSK3β cascade and the ERK pathway induced by H 2 O 2 . In addition, both GSK3β and mitogen-activated protein kinase inhibitors significantly prevented H 2 O 2 -induced neuronal apoptosis. Moreover, specific inhibitors of the phosphoinositide 3-kinase (PI3-K) abolished the neuroprotective effects of indirubin-3-oxime against H 2 O 2 -induced neuronal apoptosis. These results strongly suggest that indirubin-3-oxime prevents H 2 O 2 -induced apoptosis via concurrent inhibiting GSK3β and the ERK pathway in SH-SY5Y cells, providing support for the use of indirubin-3-oxime to treat neurodegenerative disorders caused or exacerbated by oxidative stress.

  10. 4-[(5-Hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-ylphenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3(2H-one ethanol hemisolvate

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2009-01-01

    Full Text Available The asymmetric unit of the title compound, C27H24N4O2·0.5C2H6O, comprises two crystallographically independent molecules (A and B with slightly different conformations, and one ethanol molecule of crystallization. Intramolecular C—H...O and O—H...O hydrogen bonds generate six- and eight-membered rings, producing S(6 and S(8 ring motifs, respectively. In molecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11 and 0.458 (11. The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9 and 82.6 (2/88.9 (2° in molecule A, and 80.81 (8 and 79.38 (8° in molecule B. In the crystal structure, molecules form infinite one-dimensional chains in the (101 plane. The crystal structure is stabilized by intermolecular O—H...N, N—H...N, N—H...O and C—H...O hydrogen bonds, weak C—H...π and π–π [centroid–centroid = 3.5496 (1 Å] interactions.

  11. Cluster-enhanced X-O-2 photochemistry (X=CH3I, C3H6, C6H12, and Xe)

    NARCIS (Netherlands)

    Baklanov, A.V.; Bogdanchikov, G.A.; Vidma, K.V.; Chestakov, D.A.; Parker, D.H.

    2007-01-01

    The effect of a local environment on the photodissociation of molecular oxygen is investigated in the van der Waals complex X-O-2 (X=CH3I, C3H6, C6H12, and Xe). A single laser operating at wavelengths around 226 nm is used for both photodissociation of the van der Waals complex and simultaneous

  12. THE MAGNETIZED ENVIRONMENT OF THE W3(H2O) PROTOSTARS

    International Nuclear Information System (INIS)

    Chen, Huei-Ru; Rao, Ramprasad; Liu, Sheng-Yuan; Wilner, David J.

    2012-01-01

    We present the first interferometric polarization map of the W3(OH) massive star-forming region observed with the Submillimeter Array (SMA) at 878 μm with an angular resolution of 1.''5 (about 3 × 10 3 AU). Polarization is detected in the W3(H 2 O) hot core, an extended emission structure in the northwest of W3(H 2 O), and part of the W3(OH) ultracompact H II region. The W3(H 2 O) hot core is known to be associated with a synchrotron jet along the east-west direction. In this core, the inferred magnetic field orientation is well aligned with the synchrotron jet and close to the plane of sky. Using the Chandrasekhar-Fermi method with the observed dispersion in polarization angle, we estimate a plane-of-sky magnetic field strength of 17.0 mG. Combined with water maser Zeeman measurements, the total magnetic field strength is estimated to be 17.1 mG, comparable to the field strength estimated from the synchrotron model. The magnetic field energy dominates over turbulence in this core. In addition, the depolarization effect is discerned in both SMA and James Clerk Maxwell Telescope measurements. Despite the great difference in angular resolutions and map extents, the polarization percentage shows a similar power-law dependence with the beam averaged column density. We suggest that the column density may be an important factor to consider when interpreting the depolarization effect.

  13. Bis[2-(2-aminoethyl-1H-benzimidazole-κ2N2,N3](nitrato-κ2O,O′cobalt(II chloride trihydrate

    Directory of Open Access Journals (Sweden)

    Jing Zhao

    2012-06-01

    Full Text Available In the title compound, [Co(NO3(C9H11N32]Cl·3H2O, the CoII atom is coordinated by four N atoms from two chelating 2-(2-aminoethyl-1H-benzimidazole ligands and two O atoms from one nitrate anion in a distorted octahedral coordination environment. In the crystal, N—H...Cl, N—H...O, O—H...Cl and O—H...O hydrogen bonds link the complex cations, chloride anions and solvent water molecules into a three-dimensional network. π–π interactions between the imidazole and benzene rings and between the benzene rings are observed [centroid–centroid distances = 3.903 (3, 3.720 (3, 3.774 (3 and 3.926 (3 Å].

  14. Mesospheric H2O Concentrations Retrieved from SABER/TIMED Measurements

    Science.gov (United States)

    Feofilov, A. G.; Marshall, B. T.; Garcia-Comas, M.; Kutepov, A. A.; Lopez-Puertas, M.; Manuilova, R. O.; Yankovsky, V.A.; Goldberg, R. A.; Gordley, L. L.; Petelin, S.; hide

    2008-01-01

    The SABER instrument on board the TIMED Satellite is a limb scanning infrared radiometer designed to measure temperature and minor constituent vertical profiles and energetics parameters in the mesosphere and lower thermosphere (MLT). The H2O concentrations are retrieved from 6.3 micron band radiances. The populations of H2O(v2) vibrational levels are in non-Local Thermodynamic Equilibrium (non-LTE) above approximately 55 km altitude and the interpretation of 6.3 micron radiance requires utilizing non-LTE H2O model that includes various energy exchange processes in the system of H2O vibrational levels coupled with O2, N2, and CO2 vibrational levels. We incorporated these processes including kinetics of O2/O3 photolysis products to our research non-LTE H2O model and applied it for the development and optimization of SABER operational model. The latter has been validated using simultaneous SCISAT1/ACE occultation measurements. This helped us to estimate CO2(020)-O2(X,v=I), O2(X,v=I)- H2O(010), and O2(X,v=1) O rates at mesopause temperatures that is critical for an adequate interpretation of non-LTE H2O radiances in the MLT. The first distributions of seasonal and meridional H2O concentrations retrieved from SABER 6.3 micron radiances applying an updated non-LTE H2O model are demonstrated and discussed.

  15. N-(2-Methylphenyl-1,2-benzoselenazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Xu Zhu

    2013-10-01

    Full Text Available In the title Ebselen [systematic name: (2-phenyl-1,2-benzoisoselenazol-3-(2H-one] analogue, C14H11NOSe, the benzisoselenazolyl moiety (r.m.s. deviation = 0.0209 Å is nearly perpendicular to the N-arenyl ring, making a dihedral angle of 78.15 (11°. In the crystal, molecules are linked by C—H...O and Se...O interactions into chains along the c-axis direction. The Se...O distance [2.733 (3 Å] is longer than that in Ebselen (2.571 (3 Å].

  16. Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H@PPy@Au spheres: Fabrication, characterization and application in SERS

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Guohong; Shang, Mengying; Zou, Hanzhi; Wang, Wenqin, E-mail: wangwenqin@nbu.edu.cn

    2016-04-15

    In this work, the sulfonic acid (–SO{sub 3}H) group terminated Fe{sub 3}O{sub 4}@SiO{sub 2} magnetic spheres were prepared. Polypyrrole (PPy) was in-situ polymerized on Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H spheres due to the dual roles of the –SO{sub 3}H groups: acting as both “anchoring sites” for adsorbing of pyrrole monomer and dopant agent in PPy. By adsorbing gold nanoseeds on the as-prepared Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H@PPy spheres followed the seed-mediated growth method, the multifunctional Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H@PPy@Au spheres were obtained. The application of Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H@PPy@Au spheres in surface-enhanced Raman scattering (SERS) was investigated, and the results exhibited the enhancement in the order of 10{sup 4} using 4-aminothiophenol as the probe molecule. - Highlights: • The sulfonic acid-terminated Fe{sub 3}O{sub 4}@SiO{sub 2} (Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H) spheres were prepared. • The –SO{sub 3}H groups of Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H spheres played dual roles in adsorbing pyrrole and protonating polypyrrole. • Fe{sub 3}O{sub 4}@SiO{sub 2}–SO{sub 3}H@PPy core/gold shell composites can act as SERS substrate for detecting 4-ATP molecule.

  17. HERSCHEL SURVEY OF GALACTIC OH{sup +}, H{sub 2}O{sup +}, AND H{sub 3}O{sup +}: PROBING THE MOLECULAR HYDROGEN FRACTION AND COSMIC-RAY IONIZATION RATE

    Energy Technology Data Exchange (ETDEWEB)

    Indriolo, Nick; Neufeld, D. A. [Department of Physics and Astronomy, Johns Hopkins University, Baltimore, MD 21218 (United States); Gerin, M.; Falgarone, E. [LERMA, Observatoire de Paris, Ecole Normale Supérieure, PSL Research University, CNRS, UMR8112, F-75014 Paris (France); Schilke, P.; Chambers, E. T.; Ossenkopf, V. [I. Physikalisches Institut der Universität zu Köln, Zülpicher Str. 77, 50937 Köln (Germany); Benz, A. O. [Institute of Astronomy, ETH Zürich (Switzerland); Winkel, B.; Menten, K. M. [MPI für Radioastronomie, Bonn (Germany); Black, John H.; Persson, C. M. [Department of Earth and Space Sciences, Chalmers University of Technology, Onsala Space Observatory, SE-43992 Onsala (Sweden); Bruderer, S.; Van Dishoeck, E. F. [Max Planck Institut für Extraterrestrische Physik, Garching (Germany); Godard, B.; Lis, D. C. [Sorbonne Universités, UPMC Univ. Paris 06, UMR8112, LERMA, F-75005 Paris (France); Goicoechea, J. R. [Instituto de Ciencias de Materiales de Madrid (CSIC), E-28049 Cantoblanco, Madrid (Spain); Gupta, H. [California Institute of Technology, Pasadena, CA 91125 (United States); Sonnentrucker, P. [Space Telescope Science Institute, Baltimore, MD 21218 (United States); Van der Tak, F. F. S. [SRON Netherlands Institute for Space Research, Landleven 12, 9747 AD Groningen (Netherlands); and others

    2015-02-10

    In diffuse interstellar clouds the chemistry that leads to the formation of the oxygen-bearing ions OH{sup +}, H{sub 2}O{sup +}, and H{sub 3}O{sup +} begins with the ionization of atomic hydrogen by cosmic rays, and continues through subsequent hydrogen abstraction reactions involving H{sub 2}. Given these reaction pathways, the observed abundances of these molecules are useful in constraining both the total cosmic-ray ionization rate of atomic hydrogen (ζ{sub H}) and molecular hydrogen fraction (f{sub H{sub 2}}). We present observations targeting transitions of OH{sup +}, H{sub 2}O{sup +}, and H{sub 3}O{sup +} made with the Herschel Space Observatory along 20 Galactic sight lines toward bright submillimeter continuum sources. Both OH{sup +} and H{sub 2}O{sup +} are detected in absorption in multiple velocity components along every sight line, but H{sub 3}O{sup +} is only detected along 7 sight lines. From the molecular abundances we compute f{sub H{sub 2}} in multiple distinct components along each line of sight, and find a Gaussian distribution with mean and standard deviation 0.042 ± 0.018. This confirms previous findings that OH{sup +} and H{sub 2}O{sup +} primarily reside in gas with low H{sub 2} fractions. We also infer ζ{sub H} throughout our sample, and find a lognormal distribution with mean log (ζ{sub H}) = –15.75 (ζ{sub H} = 1.78 × 10{sup –16} s{sup –1}) and standard deviation 0.29 for gas within the Galactic disk, but outside of the Galactic center. This is in good agreement with the mean and distribution of cosmic-ray ionization rates previously inferred from H{sub 3}{sup +} observations. Ionization rates in the Galactic center tend to be 10-100 times larger than found in the Galactic disk, also in accord with prior studies.

  18. Ferrous ion oxidations by ·H, ·OH and H2O2 in aerated FBX dosimetry system

    International Nuclear Information System (INIS)

    Gupta, B.L.; Nilekani, S.R.

    1998-01-01

    In the ferrous ion, benzoic acid and xylenol orange (FBX) dosimetric system, benzoic acid (BA) increases the G(Fe 3+ ) value. Xylenol orange (XO) controls the BA sensitized chain reaction as well as forms a complex with Fe 3+ . In the aerated FBX system each ·H, ·OH and H 2 O 2 oxidizes 8.5, 6.6 and 7.6 Fe 2+ ions, respectively; and these values respectively increase to 11.3, 7.6 and 8.6 in oxygenated solution. About 8% ·OH reacts with XO and the remaining with BA. The above fractional values are due to this competition. This ·OH reaction with XO oxidizes 1.8% and 2.1% ferrous ions only in aerated and oxygenated solutions, respectively. There is a competition between ·H reactions with O 2 and with BA, but both lead to the production of H 2 O 2 . The oxidation of Fe 2+ by ·OH reactions at different concentrations of H 2 O 2 is linear with absorbed dose while the ·H reactions make the oxidation of Fe 2+ non-linear with dose. This is due to competition reaction of H-adduct of BA between O 2 and Fe 3+

  19. Complexing in (NH4)2SeO4-UO2SeO4 H2O system

    International Nuclear Information System (INIS)

    Serezhkina, L.B.

    1994-01-01

    Isotherm of solubility in the (NH 4 ) 2 SeO 4 -UO 2 SeO 4 -H 2 O system has been constructed at 25 deg C. (NH 4 ) 2 (UO 2 ) 2 (SeO 4 ) 3 x6H 2 O formation is established for the first time and certain its physicochemical properties are determined. Regularities of complexing in the R 2 Se) 4 -UO 2 SeO 4 -H 2 O systems, where R-univalent cation are under discussion. 6 refs.; 3 tabs

  20. Competition between weak OH···π and CH··O hydrogen bonds: THz spectroscopy of the C2H2H2O and C2H4—H2O complexes

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, Jimmy; Nelander, B.

    2017-01-01

    an intermolecular CH⋯O hydrogen-bonded configuration of C2v symmetry with the H2O subunit acting as the hydrogen bond acceptor. The observation and assignment of two large-amplitude donor OH librational modes of the C2H4—H2O complex at 255.0 and 187.5 cm−1, respectively, confirms an intermolecular OH⋯π hydrogen...

  1. The performance and decolourization kinetics of O3/H2O2 oxidation of reactive green 19 dye in wastewater

    Science.gov (United States)

    Sabri, S. N.; Abidin, C. Z. A.; Fahmi; Kow, S. H.; Razali, N. A.

    2018-03-01

    The degradations characteristic of azo dye Reactive Green 19 (RG19) was investigated using advanced oxidation process (AOPs). It was evaluated based on colour and chemical oxygen demand (COD) removal. The effect of operational parameters such as initial dye concentration, initial dosage of hydrogen peroxide (H2O2), contact time, and pH was also being studied. The samples were treated by ozonation (O3) and peroxone O3/H2O2 process. Advanced oxidation processes (AOPs) involve two stages of oxidation; firstly is the formation of strong oxidant and secondly the reaction of organic contaminants in water. In addition, the term advanced oxidation is referring to the processes in which oxidation of organic contaminants occurs primarily through reactions with hydroxyl radicals. There are several analyses that use to determine the efficiency of the treatment process, which are UV-Vis absorption spectra, COD, Fourier Transform Infrared (FT-IR), and pH. The results demonstrated that the ozone oxidation was efficient in decolourization and good in mineralization, based on the reduction of colour and COD. Additionally, results indicate that H2O2 is able to perform better than ozonation in order to decolourize the dye wastewater with 0.5 mL H2O2/L dye dosage of H2O2 at different initial concentration, initial pH, with contact time.

  2. Investigation of the Na2(H2PO2)2 - Ba(H2PO2)2 - H2O Water-Salt Ternary System at Room Temperature

    OpenAIRE

    Erge, Hasan; Turan, Hakan; Kul, Ali Riza

    2016-01-01

    Objective: In this study, the solubility, density, conductivity and phase equilibria of the Na2(H2PO2)2-Ba(H2PO2)2-H2O ternary system located in the structure of the Na+, Ba2+, (H2PO2)-//H2O quaternary reciprocal water-salt system were investigated using physicochemical analysis methods. Material and Methods: Riedel-de Haen and Merck salts were used to investigate the solubility and phase equilibria of the Na2(H2PO2)2 -Ba(H2PO2)2-H2O ternary water–salt system at room temperature Res...

  3. Oxygen isotope fractionation in the CaCO3-DIC-H2O system

    Science.gov (United States)

    Devriendt, Laurent S.; Watkins, James M.; McGregor, Helen V.

    2017-10-01

    The oxygen isotope ratio (δ18O) of inorganic and biogenic carbonates is widely used to reconstruct past environments. However, the oxygen isotope exchange between CaCO3 and H2O rarely reaches equilibrium and kinetic isotope effects (KIE) commonly complicate paleoclimate reconstructions. We present a comprehensive model of kinetic and equilibrium oxygen isotope fractionation between CaCO3 and water (αc/w) that accounts for fractionation between both (a) CaCO3 and the CO32- pool (α c / CO32-) , and (b) CO32- and water (α CO32- / w) , as a function of temperature, pH, salinity, calcite saturation state (Ω), the residence time of the dissolved inorganic carbon (DIC) in solution, and the activity of the enzyme carbonic anhydrase. The model results suggest that: (1) The equilibrium αc/w is only approached in solutions with low Ω (i.e. close to 1) and low ionic strength such as in the cave system of Devils Hole, Nevada. (2) The sensitivity of αc/w to the solution pH and/or the mineral growth rate depends on the level of isotopic equilibration between the CO32- pool and water. When the CO32- pool approaches isotopic equilibrium with water, small negative pH and/or growth rate effects on αc/w of about 1-2‰ occur where these parameters covary with Ω. In contrast, isotopic disequilibrium between CO32- and water leads to strong (>2‰) positive or negative pH and growth rate effects on α CO32-/ w (and αc/w) due to the isotopic imprint of oxygen atoms derived from HCO3-, CO2, H2O and/or OH-. (3) The temperature sensitivity of αc/w originates from the negative effect of temperature on α CO32-/ w and is expected to deviate from the commonly accepted value (-0.22 ± 0.02‰/°C between 0 and 30 °C; Kim and O'Neil, 1997) when the CO32- pool is not in isotopic equilibrium with water. (4) The model suggests that the δ18O of planktic and benthic foraminifers reflects a quantitative precipitation of DIC in isotopic equilibrium with a high-pH calcifying fluid, leading

  4. GaAs micromachining in the 1 H2SO4:1 H2O2:8 H2O system. From anisotropy to simulation

    Science.gov (United States)

    Tellier, C. R.

    2011-02-01

    The bulk micromachining on (010), (110) and (111)A GaAs substrates in the 1 H2SO4:1 H2O2:8 H2O system is investigated. Focus is placed on anisotropy of 3D etching shapes with a special emphasis on convex and concave undercuts which are of prime importance in the wet micromachining of mechanical structures. Etched structures exhibit curved contours and more and less rounded sidewalls showing that the anisotropy is of type 2. This anisotropy can be conveniently described by a kinematic and tensorial model. Hence, a database composed of dissolution constants is further determined from experiments. A self-elaborated simulator which works with the proposed database is used to derive theoretical 3D shapes. Simulated shapes agree well with observed shapes of microstructures. The successful simulations open up two important applications for MEMS: CAD of mask patterns and meshing of simulated shapes for FEM simulation tools.

  5. Synthesis of (R)-5-(Di[2,3-3H2]propylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one-([3H]U-86170) and (R)-5-([2,3-3H2]propylamino)-5,6-dihydro-4H-imidazo(4,5,1-ij) quinolin-2(1H)-one ([3H]U-91356)

    International Nuclear Information System (INIS)

    Moon, M.W.; Hsi, R.S.P.

    1992-01-01

    (R)-5-(diallylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]quinolin-2(1H)-one (12b) was prepared in 9% overall yield from 3-aminoquinoline. Reaction of 12b in ethyl acetate with tritium gas in presence of a 5% platinum on carbon catalyst afforded a mixture of (R)-5-(di[2,3- 3 H 2 ]propylamino)-5,6-dihydro-4H-imidazo[4,5,1-ij]-quinolin-2(1H)-one ([ 3 H]U-86170, 69 Ci/mmol) and (R)-5-([2,3- 3 H 2 ]-propylamino)5,6-dihydro-4H-imidazo-[4,5,1-ij]quinolin-2(1H)-one ( [ 3 H]U-91356, 34 Ci/mmol) which was separated by preparative reverse-phase chromatography. U-86170 and U-91356 are potent dopamine D2 agonists. The labelled compounds are useful for drug disposition studies. [ 3 H]U-86170 is also useful as a dopamine D2 agonist radioligand for receptor binding studies. (author)

  6. 1,4-Dihydroxyquinoxaline-2,3(1H,4H-dione

    Directory of Open Access Journals (Sweden)

    Wolfgang Frey

    2008-03-01

    Full Text Available The asymmetric unit of the title compound, C8H6N2O4, contains one half-molecule; a twofold rotation axis bisects the molecule. The quinoxaline ring is planar, which can be attributed to electron delocalization. In the crystal structure, intermolecular O—H...O hydrogen bonds link the molecules into R22(10 motifs, leading to layers, which interact via phenyl–phenyl interactions (C...C distances in the range 3.238–3.521 Å.

  7. Fine-structure relaxation of O(3P) induced by collisions with He, H and H2

    Science.gov (United States)

    Lique, F.; Kłos, J.; Alexander, M. H.; Le Picard, S. D.; Dagdigian, P. J.

    2018-02-01

    The excitation of fine-structure levels of O(3P) by collisions is an important cooling process in the interstellar medium (ISM). We investigate here spin-orbit (de-)excitation of O(3Pj, j = 0, 1, 2) induced by collisions with He, H and H2 based on quantum scattering calculations of the relevant rate coefficients in the 10-1000 K temperature range. The underlying potential energy surfaces are derived from highly correlated abinitio calculations. Significant differences were found with the rate coefficients currently used in astrophysical applications. In particular, our new rate coefficients for collisions with H are up to a factor of 5 lower. Radiative transfer computations allow the assessment of the astrophysical impact of these new rate coefficients. In the case of molecular clouds, the new data are found to increase slightly the flux of the 3P1 → 3P2, while decreasing the flux of the 3P0 → 3P1 line. In the case of atomic clouds, the flux of both lines is predicted to decrease. The new rate coefficients are expected to impact significantly the modelling of cooling in astrophysical environments while also allowing new insights into oxygen chemistry in the ISM.

  8. Synthesis of Bi2O3 architectures in DMF–H2O solution by precipitation method and their photocatalytic activity

    International Nuclear Information System (INIS)

    Yang, Li-Li; Han, Qiao-Feng; Zhao, Jin; Zhu, Jun-Wu; Wang, Xin; Ma, Wei-Hua

    2014-01-01

    Graphical abstract: Flowerlike α-Bi 2 O 3 architectures assembled by nanobrick-based petals with pineapple surface were firstly synthesized by precipitation method at room temperature in DMF–H 2 O solution. - Highlights: • Nanobrick-based flowerlike Bi 2 O 3 crystals with pineapple surface were synthesized by precipitation method. • Good solubility of Bi(NO 3 ) 3 in DMF played a crucial role in the growth of flowerlike Bi 2 O 3 . • The growth mechanism of Bi 2 O 3 microcrystallites has been explained in detail. - Abstract: Well-crystalline flowerlike α-Bi 2 O 3 hierarchical architectures with pineapple-shaped petals have been synthesized by precipitation method at a volume ratio of DMF/H 2 O of 5, where DMF and H 2 O were used to dissolve Bi(NO 3 ) 3 and KOH, respectively. If the DMF/H 2 O ratio was decreased to 2:1, 1:1 and 0:30, flower-, bundle- and dendrite-shaped α-Bi 2 O 3 microcrystallites aggregated by nanorods were formed, respectively. The simple synthetic route and thus obtained Bi 2 O 3 architectures of various morphologies provide a basis insight for their formation mechanism. The photocatalytic activity of the as-prepared Bi 2 O 3 particles for degradation of Rhodamine B (RhB) under visible-light irradiation was obviously influenced by their morphologies. Bi 2 O 3 of nanorod-based microstructures exhibited higher photodegradation activity than nanobrick-based ones, owing to higher light absorption and carrier separation efficiency in one-dimensional (1D) nanostructured materials

  9. Dehydration of glucose to 5-hydroxymethylfurfural by a core-shell Fe3O4@SiO2-SO3H magnetic nanoparticle catalyst

    Science.gov (United States)

    This paper discusses the potential use of (Fe3O4@SiO2-SO3H) nanoparticle catalyst for the dehydration of glucose into 5-hydroxymethylfurfural (HMF). A magnetically recoverable (Fe3O4@SiO2-SO3H) nanoparticle catalyst was successfully prepared by supporting sulfonic acid groups (SO3H) on the surface o...

  10. Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

    Directory of Open Access Journals (Sweden)

    Zheng Huang

    2015-09-01

    Full Text Available We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature, indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.

  11. Nd2(SeO3)2(SeO4) . 2H2O - a mixed-valence compound containing selenium in the oxidation states +IV and +VI

    International Nuclear Information System (INIS)

    Berdonosov, P.S.; Dityat'yev, O.A.; Dolgikh, V.A.; Schmidt, P.; Ruck, Michael; Lightfoot, P.

    2004-01-01

    Pale pink crystals of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O were synthesized under hydrothermal conditions from H 2 SeO 3 and Nd 2 O 3 at about 200 C. X-ray diffraction on powder and single-crystals revealed that the compound crystallizes with the monoclinic space group C 2/c (a = 12.276(1) A, b = 7.0783(5) A, c = 13.329(1) A, β = 104.276(7) ). The crystal structure of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O is an ordered variant of the corresponding erbium compound. Eight oxygen atoms coordinate the Nd III atom in the shape of a bi-capped trigonal prism. The oxygen atoms are part of pyramidal (Se IV O 3 ) 2- groups, (Se VI O 4 ) 2- tetrahedra and water molecules. The [NdO 8 ] polyhedra share edges to form chains oriented along [010]. The selenate ions link these chains into layers parallel to (001). The layers are interconnected by the selenite ions into a three-dimensional framework. The dehydration of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O starts at 260 C. The thermal decomposition into Nd 2 SeO 5 , SeO 2 and O 2 at 680 C is followed by further loss of SeO 2 leaving cubic Nd 2 O 3 . (Abstract Copyright [2004], Wiley Periodicals, Inc.) [de

  12. The structure of Na sub 3 H sub 2 As sub 3 O sub 10. Structure d'un triarseniate: Na sub 3 H sub 2 As sub 3 O sub 10

    Energy Technology Data Exchange (ETDEWEB)

    Driss, A.; Jouini, T. (Tunis Univ. (Tunisia). Dept. de Chimie)

    1990-07-15

    Na{sub 3}H{sub 2}As{sub 3}O{sub 10}, M{sub r}=455.75, monoclinic, C2/c, a=10.860 (3), b=9.323 (3), c=18.270 (5) A, {beta}=103.00 (2)deg, V=1802 (1) A{sup 3}, Z=8, D{sub x}=3.27, D{sub m} (in bromobenzene) = 3.30 Mg m{sup -3}, {lambda}(Mo K anti {alpha})=0.7107 A, {mu}=11.5 mm{sup -1}, F(000)=1712, room temperature, final R=0.035 and wR=0.038 for 578 reflections. This structure contains a triarsenate anion H{sub 2}As{sub 3}O{sub 10}{sup 3-} formed from three AsO{sub 4} tetrahedra pointing in the same direction. They are connected by hydrogen bonds to form layers parallel to held (10anti 1) together by interleaved Na{sup +} cations. Only few triarsenate structures are known. The corresponding phosphate is unknown. An explanation is proposed. (orig.).

  13. Synthesis and study of the triphosphate salt LiSr2P3O10·8H2O

    International Nuclear Information System (INIS)

    Sotnikova-Yuzhik, V.A.; Peslyak, G.V.

    1995-01-01

    Lithium triphosphate interaction with strontium nitrate in aqueous solution at 0.3 mole% concentration and 20 deg C is studied. Formation of crystal hydrate LiSr 2 P 3 O 10 ·8H 2 O and amorphous phase of variable composition Li 2,5-0,5x P 3 O 10 ·6H 2 O (0.20≤x≤0.55) is determined. Data on the stability of binary lithium-strontium triphosphate at storage, sequence of chemical and phase transitions under heating are obtained. 5 refs., 4 figs., 3 tabs

  14. Keggin type polyoxometalate H4[αSiW12O40].nH2O as intercalant for hydrotalcite

    Directory of Open Access Journals (Sweden)

    Neza Rahayu Palapa

    2017-06-01

    Full Text Available The synthesis of hydrotalcite and polyoxometalate H4[αSiW12O40].nH2O with the ratio (2:1, (1:1, (1:2 and (1:3 has been done. The product of intercalation was characterized using FT-IR spectrophotometer, XRD, and TG-DTA. Polyoxometalate H4[αSiW12O40].nH2O intercalated layered double hydroxide was optimised to use as adsorbent Congo red dye. Characterization using FT-IR was not showing the optimal insertion process. The result using XRD characterization was showed successful of polyoxometalate H4[αSiW12O40].nH2O inserted layered double hydroxide with a ratio (1:1 which the basal spacing was expanded from 7,8 Ȧ to 9,81 Ȧ. Furthermore, the thermal analysis was performed using TG-DTA. The result show that the decomposition of polyoxometalate H4[αSiW12O40].nH2O intercalated  hydrotalcite with ratio (1:1 was occured at 80oC to 400oC with a loss of OH in the layer at 150oC to 220oC, and then the decomposition of the compound polyoxometalate H4[αSiW12O40].nH2O at 350oC to 420oC. Keywords: Hydrotalcite, Layered Double Hydroxide, Polyoxometalate, Intercalation

  15. Calculation of intermolecular potentials for H2H2 and H2O2 dimers ab initio and prediction of second virial coefficients

    International Nuclear Information System (INIS)

    Pham Van, Tat; Deiters, Ulrich K.

    2015-01-01

    Highlights: • We construct the angular orientations of dimers H 2H 2 and H 2O 2 . • We calculate the ab initio intermolecular interaction energies for all built orientations. • Extrapolating the interaction energies to the complete basis set limit aug-cc-pV23Z. • We develop two 5-site ab initio intermolecular potentials of dimers H 2H 2 , H 2O 2 . • Calculating the virial coefficients of dimer H 2H 2 and H 2O 2 . - Abstract: The intermolecular interaction potentials of the dimers H 2H 2 and H 2O 2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The interaction energies were corrected for the basis set superposition error with the counterpoise scheme. For comparison also Møller–Plesset perturbation theory (at levels 2–4) with the basis sets aug-cc-pVTZ were considered, but the results proved inferior. The quantum mechanical results were used to construct analytical pair potential functions. From these functions the second virial coefficients of hydrogen and the cross virial coefficients of the hydrogen–oxygen system were obtained by integration; in both cases corrections for quantum effects were included. The results agree well with experimental data, if available, or with empirical correlations

  16. (E-6-Amino-1,3-dimethyl-5-[(pyridin-2-ylmethylideneamino]pyrimidine-2,4(1H,3H-dione

    Directory of Open Access Journals (Sweden)

    Irvin Booysen

    2011-09-01

    Full Text Available In the title compound, C12H13N5O2, a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503 Å. The N=C bond is E-configured. Intracyclic angles in the pyridine moiety cover the range 117.6 (2–124.1 (2°. Intra- and intermolecular N—H...N and N—H...O hydrogen bonds are observed in the crystal structure, as are intra- and intermolecular C—H...O contacts which, in total, connect the molecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831 (14 Å is between the two different types of six-membered rings.

  17. SIMULTANEOUS OBSERVATIONS OF SiO AND H{sub 2}O MASERS TOWARD KNOWN STELLAR H{sub 2}O MASER SOURCES

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Jaeheon [Yonsei University Observatory, Seongsan-ro 262, Seodaemun, Seoul 120-749 (Korea, Republic of); Cho, Se-Hyung [Korean VLBI Network Yonsei Radio Astronomy Observatory, Yonsei University, Seongsan-ro 262, Seodaemun, Seoul 120-749 (Korea, Republic of); Kim, Sang Joon, E-mail: jhkim@kasi.re.kr, E-mail: cho@kasi.re.kr, E-mail: sjkim1@khu.ac.kr [Department of Astronomy and Space Science, Kyung Hee University, Seocheon-Dong, Giheung-Gu, Yongin, Gyeonggi-Do 446-701 (Korea, Republic of)

    2013-01-01

    We present the results of simultaneous observations of SiO v = 1, 2, {sup 29}SiO v = 0, J = 1-0, and H{sub 2}O 6{sub 16}-5{sub 23} maser lines toward 152 known stellar H{sub 2}O maser sources using the Yonsei 21 m radio telescope of the Korean VLBI Network from 2009 June to 2011 January. Both SiO and H{sub 2}O masers were detected from 62 sources with a detection rate of 40.8%. The SiO-only maser emission without H{sub 2}O maser detection was detected from 27 sources, while the H{sub 2}O-only maser without SiO maser detection was detected from 22 sources. Therefore, the overall SiO maser emission was detected from 89 sources, resulting in a detection rate of 58.6%. We have identified 70 new detections of the SiO maser emission. For both H{sub 2}O and SiO maser detected sources, the peak and integrated antenna temperatures of SiO masers are stronger than those of H{sub 2}O masers in both Mira variables and OH/IR stars and the relative intensity ratios of H{sub 2}O to SiO masers in OH/IR stars are larger than those in Mira variables. In addition, distributions of 152 observed sources were investigated in the IRAS two-color diagram.

  18. A second polymorph with composition Co3(PO42·H2O

    Directory of Open Access Journals (Sweden)

    Yang Kim

    2008-10-01

    Full Text Available Single crystals of Co3(PO42·H2O, tricobalt(II bis[orthophosphate(V] monohydrate, were obtained under hydrothermal conditions. The compound is the second polymorph of this composition and is isotypic with its zinc analogue, Zn3(PO42·H2O. Three independent Co2+ cations are bridged by two independent orthophosphate anions. Two of the metal cations exhibit a distorted tetrahedral coordination while the third exhibits a considerably distorted [5 + 1] octahedral coordination environment with one very long Co—O distance of 2.416 (3 Å. The former cations are bonded to four different phosphate anions, and the latter cation is bonded to four anions (one of which is bidentate and one water molecule, leading to a framework structure. Additional hydrogen bonds of the type O—H...O stabilize this arrangement.

  19. Computational study on the mechanisms and energetics of trimethylindium reactions with H2O and H2S.

    Science.gov (United States)

    Raghunath, P; Lin, M C

    2007-07-19

    The reactions of trimethylindium (TMIn) with H2O and H2S are relevant to the chemical vapor deposition of indium oxide and indium sulfide thin films. The mechanisms and energetics of these reactions in the gas phase have been investigated by density functional theory and ab initio calculations using the CCSD(T)/[6-31G(d,p)+Lanl2dz]//B3LYP/[6-31G(d,p)+Lanl2dz] and CCSD(T)/[6-31G(d,p)+Lanl2dz] //MP2/[6-31G(d,p)+Lanl2dz] methods. The results of both methods are in good agreement for the optimized geometries and relative energies. When TMIn reacts with H2O and H2S, initial molecular complexes [(CH3)3In:OH2 (R1)] and [(CH3)3In:SH2 (R2)] are formed with 12.6 and 3.9 kcal/mol binding energies. Elimination of a CH4 molecule from each complex occurs with a similar energy barrier at TS1 (19.9 kcal/mol) and at TS3 (22.1 kcal/mol), respectively, giving stable intermediates (CH3)2InOH and (CH3)2InSH. The elimination of the second CH4 molecule from these intermediate products, however, has to overcome very high and much different barriers of 66.1 and 53.2 kcal/mol, respectively. In the case of DMIn with H2O and H2S reactions, formation of both InO and InS is exothermic by 3.1 and 30.8 kcal/mol respectively. On the basis of the predicted heats of formation of R1 and R2 at 0 K and -20.1 and 43.6 kcal/mol, the heats of formation of (CH3)2InOH, (CH3)2InSH, CH3InO, CH3InS, InO, and InS are estimated to be -20.6, 31.8, and 29.0 and 48.4, 35.5, and 58.5 kcal/mol, respectively. The values for InO and InS are in good agreement with available experimental data. A similar study on the reactions of (CH3)2In with H2O and H2S has been carried out; in these reactions CH3InOH and CH3InSH were found to be the key intermediate products.

  20. Photoionization of H2O at high resolution

    International Nuclear Information System (INIS)

    Dehmer, P.M.; Chupka, W.A.

    1978-01-01

    The relative photoionization cross sections for the formation of H 2 O + , OH + , and H + from H 2 O were measured at high wavelength resolution using a 3-meter photoionization mass spectrometer equipped with a quadrupole mass flter and a 1-meter photoionization mass spectrometer equipped with a 12-inch radius, 60 0 sector magnetic mass spectrometer. Discrete structure in the parent ion photoionization efficiency curve is interpreted in terms of Rydberg series converging to excited states of the H 2 O + ion. 9 references

  1. Detection of pH and Enzyme-Free H2O2 Sensing Mechanism by Using GdO x Membrane in Electrolyte-Insulator-Semiconductor Structure.

    Science.gov (United States)

    Kumar, Pankaj; Maikap, Siddheswar; Qiu, Jian-Tai; Jana, Surajit; Roy, Anisha; Singh, Kanishk; Cheng, Hsin-Ming; Chang, Mu-Tung; Mahapatra, Rajat; Chiu, Hsien-Chin; Yang, Jer-Ren

    2016-12-01

    A 15-nm-thick GdO x membrane in an electrolyte-insulator-semiconductor (EIS) structure shows a higher pH sensitivity of 54.2 mV/pH and enzyme-free hydrogen peroxide (H2O2) detection than those of the bare SiO2 and 3-nm-thick GdO x membranes for the first time. Polycrystalline grain and higher Gd content of the thicker GdO x films are confirmed by transmission electron microscopy (TEM) and X-ray photo-electron spectroscopy (XPS), respectively. In a thicker GdO x membrane, polycrystalline grain has lower energy gap and Gd(2+) oxidation states lead to change Gd(3+) states in the presence of H2O2, which are confirmed by electron energy loss spectroscopy (EELS). The oxidation/reduction (redox) properties of thicker GdO x membrane with higher Gd content are responsible for detecting H2O2 whereas both bare SiO2 and thinner GdO x membranes do not show sensing. A low detection limit of 1 μM is obtained due to strong catalytic activity of Gd. The reference voltage shift increases with increase of the H2O2 concentration from 1 to 200 μM owing to more generation of Gd(3+) ions, and the H2O2 sensing mechanism has been explained as well.

  2. Magnetic susceptibility and specific heat of the one-dimensional conductor (H3O) sub (1,6) Pt (C2O4)2.nH2O at low temperatures

    International Nuclear Information System (INIS)

    Raede, H.S.

    1985-01-01

    It has been shown recently that some transition metal complexes exhibit one-dimensional metallic properties. It is reported, in this context, susceptibility and specific heat measurements of polycrystalline (H 3 O) 1 , 6 Pt(C 2 O 4 ) 2 .nH 2 O in the low temperature range. It is found that the susceptibility can be described by a non-uniform Curie law with a characteristic break in the slope. The specific heat reveals no linear temperature contribution, which could be explained by a transition into a Peierls distorted state. Until 13 0 K, the heat capacity follows a T 3 -law. Deviations at higher temperatures are possibly attributed to the anisotropy of the system [pt

  3. Hydrothermal synthesis, characterization, formation mechanism and electrochemical property of V3O7.H2O single-crystal nanobelts

    International Nuclear Information System (INIS)

    Zhang Yifu; Liu Xinghai; Xie Guangyong; Yu Lei; Yi Shengping; Hu Mingjie; Huang Chi

    2010-01-01

    Single-crystal V 3 O 7 .H 2 O nanobelts have been successfully synthesized in a large-scale by ethanol reducing of the commercial V 2 O 5 powder via a facile hydrothermal approach, without any templates and surfactants. The as-prepared V 3 O 7 .H 2 O nanobelts are up to several tens of micrometers in length, about 100 nm in width and about 20 nm in thickness in average, respectively. The 'Hydrating-Reducing-Exfoliating-Splitting' (HRES) mechanism was proposed to describe the formation of the V 3 O 7 .H 2 O nanobelts. In our research progress, it was found that the ratio of EtOH/H 2 O, the reaction time and categories of the reducing agents had significant effects on the morphology and composition of as-obtained products. Furthermore, the electrochemical properties of V 3 O 7 .H 2 O nanobelts were preformed and the results revealed that a lithium battery using those nanobelts as the positive electrode exhibited a high initial discharge capacity of 373 mAh/g.

  4. Crystal structure of 2-methyl-1H-imidazol-3-ium aquatrichlorido(oxalato-κ2O,O′stannate(IV

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2015-05-01

    Full Text Available The tin(IV atom in the complex anion of the title salt, (C4H7N2[Sn(C2O4Cl3(H2O], is in a distorted octahedral coordination environment defined by three chlorido ligands, an oxygen atom from a water molecule and two oxygen atoms from a chelating oxalate anion. The organic cation is linked through a bifurcated N—H...O hydrogen bond to the free oxygen atoms of the oxalate ligand of the complex [Sn(H2OCl3(C2O4]− anion. Neighbouring stannate(IV anions are linked through O—H...O hydrogen bonds involving the water molecule and the two non-coordinating oxalate oxygen atoms. In combination with additional N—H...Cl hydrogen bonds between cations and anions, a three-dimensional network is spanned.

  5. 5-AIQ inhibits H{sub 2}O{sub 2}-induced apoptosis through reactive oxygen species scavenging and Akt/GSK-3β signaling pathway in H9c2 cardiomyocytes

    Energy Technology Data Exchange (ETDEWEB)

    Park, Eun-Seok; Kang, Jun Chul; Kang, Do-Hyun; Jang, Yong Chang [Department of Applied Biochemistry, Konkuk University, Chungju, Chungbuk, 380-701 (Korea, Republic of); Yi, Kyu Yang [Bio-Organic Science Division, Korea Research Institute of Chemical Technology, Daejeon, Chungnam, 305-600 (Korea, Republic of); Chung, Hun-Jong [Industrial Medicine Department, Chungju Hospital, Konkuk Medical School, Konkuk University, Chungju, Chungbuk, 380-701 (Korea, Republic of); Park, Jong Seok [Department of Biomedical Laboratory Science, Taegu Health College, Taegu 702-722 (Korea, Republic of); Kim, Bokyung [Department of Physiology, Konkuk Medical School, Konkuk University, Chungju, Chungbuk, 380-701 (Korea, Republic of); Feng, Zhong-Ping [Department of Physiology, College of Medicine, University of Toronto, Toronto, Ont., Canada M5S 1A8 (Canada); Shin, Hwa-Sup, E-mail: hsshin@kku.ac.kr [Department of Applied Biochemistry, Konkuk University, Chungju, Chungbuk, 380-701 (Korea, Republic of)

    2013-04-01

    Poly(adenosine 5′-diphosphate ribose) polymerase (PARP) is a nuclear enzyme activated by DNA strand breaks and plays an important role in the tissue injury associated with ischemia and reperfusion. The aim of the present study was to investigate the protective effect of 5-aminoisoquinolinone (5-AIQ), a PARP inhibitor, against oxidative stress-induced apoptosis in H9c2 cardiomyocytes. 5-AIQ pretreatment significantly protected against H{sub 2}O{sub 2}-induced cell death, as determined by the XTT assay, cell counting, terminal deoxynucleotidyl transferase-mediated dUTP nick end labeling assay, and Western blot analysis of apoptosis-related proteins such as caspase-3, Bax, and Bcl-2. Upregulation of antioxidant enzymes such as manganese superoxide dismutase and catalase accompanied the protective effect of 5-AIQ on H{sub 2}O{sub 2}-induced cell death. Our data also showed that 5-AIQ pretreatment protected H9c2 cells from H{sub 2}O{sub 2}-induced apoptosis by triggering activation of Akt and glycogen synthase kinase-3β (GSK-3β), and that the protective effect of 5-AIQ was diminished by the PI3K inhibitor LY294002 at a concentration that effectively abolished 5-AIQ-induced Akt and GSK-3β activation. In addition, inhibiting the Akt/GSK-3β pathway by LY294002 significantly attenuated the 5-AIQ-mediated decrease in cleaved caspase-3 and Bax activation and H9c2 cell apoptosis induction. Taken together, these results demonstrate that 5-AIQ prevents H{sub 2}O{sub 2}-induced apoptosis in H9c2 cells by reducing intracellular reactive oxygen species production, regulating apoptosis-related proteins, and activating the Akt/GSK-3β pathway. - Highlights: ► 5-AIQ, a PARP inhibitor, decreased H{sub 2}O{sub 2}-induced H9c2 cell death and apoptosis. ► 5-AIQ upregulated antioxidant Mn-SOD and catalase, while decreasing ROS production. ► 5-AIQ decreased H{sub 2}O{sub 2}-induced increase in cleaved caspase-3 and Bax and decrease in Bcl2. ► 5-AIQ activated Akt and GSK-3

  6. Densities and apparent molar volumes of atmospherically important electrolyte solutions. 2. The systems H(+)-HSO4(-)-SO4(2-)-H2O from 0 to 3 mol kg(-1) as a function of temperature and H(+)-NH4(+)-HSO4(-)-SO4)2-)-H2O from 0 to 6 mol kg(-1) at 25 °C using a Pitzer ion interaction model, and NH4HSO4-H2O and (NH4)3H(SO4)2-H2O over the entire concentration range.

    Science.gov (United States)

    Clegg, S L; Wexler, A S

    2011-04-21

    A Pitzer ion interaction model has been applied to the systems H(2)SO(4)-H(2)O (0-3 mol kg(-1), 0-55 °C) and H(2)SO(4)-(NH(4))(2)SO(4)-H(2)O (0-6 mol kg(-1), 25 °C) for the calculation of apparent molar volume and density. The dissociation reaction HSO(4)(-)((aq)) ↔ H(+)((aq)) + SO(4)(2-)((aq)) is treated explicitly. Apparent molar volumes of the SO(4)(2-) ion at infinite dilution were obtained from part 1 of this work, (1) and the value for the bisulfate ion was determined in this study from 0 to 55 °C. In dilute solutions of both systems, the change in the degree of dissociation of the HSO(4)(-) ion with concentration results in much larger variations of the apparent molar volumes of the solutes than for conventional strong (fully dissociated) electrolytes. Densities and apparent molar volumes are tabulated. Apparent molar volumes calculated using the model are combined with other data for the solutes NH(4)HSO(4) and (NH(4))(3)H(SO(4))(2) at 25 °C to obtain apparent molar volumes and densities over the entire concentration range (including solutions supersaturated with respect to the salts).

  7. (3aS,7aS-5-[(S-3,3,3-Trifluoro-2-methoxy-2-phenylpropanoyl]-2,3,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-3(2H-one monohydrate

    Directory of Open Access Journals (Sweden)

    Huichun Zhu

    2010-01-01

    Full Text Available rac-Benzyl 3-oxohexahydro-1H-pyrrolo[3,4-c]pyridine-5(6H-carboxylate was separated by chiral chromatography, and one of the enantiomers ([α]22D = +10° was hydrogenated in the presence of Pd/C in methanol, producing octahydro-3H-pyrrolo[3,4-c]pyridin-3-one. The latter was reacted with (2R-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride [(R-(−-Mosher acid chloride], giving rise to the title compound, C17H19F3N2O3·H2O. The present structure established the absolute configuration of the pyrrolopiperidine fragment based on the known configuration of the (R-Mosher acid chloride. The piperidine ring has a somewhat distorted chair conformation and is cis-fused with the five-membered envelope-shaped ring; the plane of the exocyclic amide bond is approximately orthogonal to the plane of the phenyl ring, making a dihedral angle of 82.31 (3°. The water molecule acts as an acceptor to the proton of the amino group in an N—H...O interaction, and as a double proton donor in O—H...O hydrogen bonds, generating infinite bands along the a axis.

  8. Vapor-liquid equilibrium of the Mg(NO3)2-HNO3-H2O system

    International Nuclear Information System (INIS)

    Thompson, B.E.; Derby, J.J.; Stalzer, E.H.

    1983-06-01

    The vapor-liquid equilibrium of the Mg(NO 3 ) 2 -HNO 3 -H 2 O system in concentrations of 0 to 70 wt % Mg(NO 3 ) 2 and 0 to 75 wt % HNO 3 at atmospheric pressure was correlated by two approaches. One was based on a dissociation equilibrium expression in which the activities of the reacting species (HNO 3 , NO 3 - , and H + ) were approximated with mole fractions. The activity coefficients of the undissociated HNO 3 and H 2 O were correlated as functions of the concentrations of magnesium nitrate and nitric acid by second-order polynomials. The average absolute difference between predicted and experimental values was 8% for the mole fraction of acid in the vapor and 8 0 K for the bubble-point temperature. The second approach was to correlate the mean ionic rational activity coefficient of water with a form of the excess Gibbs energy composed of two terms. One term, a function of the ionic strength, accounts for the coulombic (ionic) interactions; the other term accounts for the non-coulombic (molecular) interactions. The average absolute difference between predicted and experimental values was 9% for the mole fraction of acid in the vapor, and 10 0 K for the bubble-point temperature

  9. Study of directionally solidified eutectic Al2O3-ZrO2(3%Y2O3 doped with TiO2

    Directory of Open Access Journals (Sweden)

    Peña, J. I.

    2007-06-01

    Full Text Available An study of directionally grown samples of the eutectic composition in the Al2O3-ZrO2 (3 mol% Y2O3 system, with small TiO2 additions (1 wt%, is presented. The microstructural changes induced by this addition are analysed using SEM (EDX techniques. The mechanical changes, when TiO2 is added, are studied by measuring the flexural strength by three point bending. Also, the toughness is determined by Vickers indentation method. When slow growth rates (10 mm/h are used, interpenetratred and homogeneous microstructure is obtained, independently of the TiO2 doping. When growth rates are higher (300 and 1000 mm/h the structure changes and the phases are organized in form of colonies or cells, which have smaller size when TiO2 is present. This size reduction is accompanied with an increase of the toughness.Este trabajo presenta un estudio de muestras crecidas direccionalmente del sistema Al2O3-ZrO2 (3 mol% Y2O3 en su composición eutéctica con pequeñas adiciones de óxido de titanio (1% de TiO2 en peso. Se analizan los cambios microestructurales inducidos por esta adición mediante SEM (EDX y se estudian los cambios en su comportamiento mecánico medido por flexión en tres puntos, así como la tenacidad de fractura mediante indentación Vickers. Con velocidades lentas de solidificación (10 mm/h se obtiene en ambos casos una microestructura homogénea e interpenetrada, mientras que a velocidades mayores, 300 y 1000 mm/h, se forma una estructura en las que las fases se organizan en forma de colonias o células, siendo éstas de menor tamaño en las muestras dopadas. Esta disminución en el tamaño viene acompañada de un aumento de la tenacidad de fractura medida por indentación.

  10. VUV photoionization cross sections of HO2, H2O2, and H2CO.

    Science.gov (United States)

    Dodson, Leah G; Shen, Linhan; Savee, John D; Eddingsaas, Nathan C; Welz, Oliver; Taatjes, Craig A; Osborn, David L; Sander, Stanley P; Okumura, Mitchio

    2015-02-26

    The absolute vacuum ultraviolet (VUV) photoionization spectra of the hydroperoxyl radical (HO2), hydrogen peroxide (H2O2), and formaldehyde (H2CO) have been measured from their first ionization thresholds to 12.008 eV. HO2, H2O2, and H2CO were generated from the oxidation of methanol initiated by pulsed-laser-photolysis of Cl2 in a low-pressure slow flow reactor. Reactants, intermediates, and products were detected by time-resolved multiplexed synchrotron photoionization mass spectrometry. Absolute concentrations were obtained from the time-dependent photoion signals by modeling the kinetics of the methanol oxidation chemistry. Photoionization cross sections were determined at several photon energies relative to the cross section of methanol, which was in turn determined relative to that of propene. These measurements were used to place relative photoionization spectra of HO2, H2O2, and H2CO on an absolute scale, resulting in absolute photoionization spectra.

  11. The crystal structure of galgenbergite-(Ce), CaCe2(CO3)4•H2O

    Science.gov (United States)

    Walter, Franz; Bojar, Hans-Peter; Hollerer, Christine E.; Mereiter, Kurt

    2013-04-01

    Galgenbergite-(Ce) from the type locality, the railroad tunnel Galgenberg between Leoben and St. Michael, Styria, Austria, was investigated. There it occurs in small fissures of an albite-chlorite schist as very thin tabular crystals building rosette-shaped aggregates associated with siderite, ancylite-(Ce), pyrite and calcite. Electron microprobe analyses gave CaO 9.49, Ce2O3 28.95, La2O3 11.70, Nd2O3 11.86, Pr2O3 3.48, CO2 30.00, H2O 3.07, total 98.55 wt.%. CO2 and H2O calculated by stoichiometry. The empirical formula (based on Ca + REE ∑3.0) is C{{a}_{1.00 }}{{( {C{{e}_{1.04 }}L{{a}_{0.42 }}N{{d}_{0.42 }}P{{r}_{0.12 }}} )}_{2.00 }}{{( {C{{O}_3}} )}_4}\\cdot {{H}_2}O , and the simplified formula is CaC{{e}_2}{{( {C{{O}_3}} )}_4}\\cdot {{H}_2}O . According to X-ray single crystal diffraction galgenbergite-(Ce) is triclinic, space group Poverline{1},a=6.3916(5) , b = 6.4005(4), c = 12.3898(9) Å, α = 100.884(4), β = 96.525(4), γ = 100.492(4)°, V = 483.64(6) Å3, Z = 2. The eight strongest lines in the powder X-ray diffraction pattern are [ d calc in Å/( I)/ hkl]: 5.052/(100)/011; 3.011/(70)/0-22; 3.006/(66)/004; 5.899/(59)/-101; 3.900/(51)/1-12; 3.125/(46)/-201; 2.526/(42)/022; 4.694/(38)/-102. The infrared absorption spectrum reveals H2O (OH-stretching mode at 3,489 cm-1, HOH bending mode at 1,607 cm-1) and indicates the presence of distinctly non-equivalent CO3-groups by double and quadruple peaks of their ν1, ν2, ν3 and ν4 modes. The crystal structure of galgenbergite-(Ce) was refined with X-ray single crystal data to R1 = 0.019 for 2,448 unique reflections ( I > 2 σ( I)) and 193 parameters. The three cation sites of the structure Ca(1), Ce(2) and Ce(3) have a modest mixed site occupation by Ca and small amount of REE (Ce, La, Pr, Nd) and vice versa. The structure is based on double layers parallel to (001), which are composed of Ca(1)Ce(2)(CO3)2 single layers with an ordered chessboard like arrangement of Ca and Ce, and with a roof tile

  12. Facile hydrothermal synthesis of polyhedral Fe3O4 nanocrystals, influencing factors and application in the electrochemical detection of H2O2

    International Nuclear Information System (INIS)

    Yuan Kefeng; Ni Yonghong; Zhang Li

    2012-01-01

    Highlights: ► Fe 3 O 4 polyhedra had been successfully synthesized by a facile hydrothermal technology. ► The as-obtained product exhibited the room-temperature ferrimagnetic property. ► The final product could be prepared into an electrochemical sensor for the detection of H 2 O 2 . - Abstract: Polyhedral Fe 3 O 4 nanocrystals have been successfully synthesized by a facile hydrothermal technique, employing FeSO 4 ·7H 2 O, N 2 H 4 and NH 3 ·H 2 O as the reactants without the assistance of any surfactant. The phase of the as-obtained Fe 3 O 4 was characterized by X-ray powder diffraction (XRD) and further proved by Rietveld refinement of XRD data. Energy dispersive spectrometry (EDS) and scanning electron microscopy (SEM) were used for the composition and morphology analyses of the final product. Some factors influencing the formation of polyhedral Fe 3 O 4 nanocrystals were systematically investigated, including the reaction temperature and time, and the original volume ratio of NH 3 ·H 2 O/N 2 H 4 ·H 2 O. It was found that the as-prepared Fe 3 O 4 polyhedra exhibited a good electrochemical property in 0.1 M phosphate buffer solution (PBS) with pH 7.0 and could be prepared into an electrochemical sensor for the detection of H 2 O 2 . The linear response range of the sensor was 10.0 × 10 −6 to 140.0 × 10 −6 M and a sensitivity was 11.05 μA/mM. Furthermore, the room-temperature magnetic property of the product was also investigated.

  13. 5-[(E-(2-Hydroxybenzylideneamino]-1H-1,3-benzimidazole-2(3H-thione

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2011-01-01

    Full Text Available There are two molecules in the asymmetric unit of the title compound, C14H11N3OS. In each, the benzimidazole ring system is essentially planar, with maximum deviations of 0.010 (2 and 0.006 (2 Å, and makes dihedral angles of 8.70 (9 and 13.75 (8°, respectively, with the hydroxy-substituted benzene rings. Each molecule adopts an E configuration about the central C=N double bond. In the crystal, the two independent molecules are connected via intermolecular N—H...S hydrogen bonds, forming dimers. Furthermore, the dimers are connected by N—H...O hydrogen bonds into molecular ribbons along the c axis. There is an intramolecular O—H...N hydrogen bond in each molecule, which generates an S(6 ring motif.

  14. Photocatalytic performance of TiO2 catalysts modified by H3PW12O40, ZrO2 and CeO2

    Institute of Scientific and Technical Information of China (English)

    CAI Tiejun; LIAO Yuchao; PENG Zhenshan; LONG Yunfei; WEI Zongyuan; DENG Qian

    2009-01-01

    The binary composite photo-catalysts CeO2/TiO2, ZrO2/TiO2 and the ternary composite photo-catalysts H3PW12O40-CeO2/TiO2,H2PW12O40-ZrO2/TiO2 were prepared by sol-gel method. The catalysts were characterized by thermogravimetric-differential thermal analysis (TG-DTA), scanning electron microscopy (SEM) and X-ray diffraction (XRD). The photocatalyfic elimination of methanol was used as model reaction to evaluate the photocatalytic activity of the composite catalysts under ultraviolet light irradiation. The effects of doped content, activation temperature, time, initial concentration of methanol and gas flow rate on the catalytic activity were investigated. The results showed that after doping a certain amount of CeO2 and ZrO2, crystaniTation process of TiO2 was restrained, particles of catalysts are smaller and more uniform. Doping ZrO2 not only significantly improved the catalytic activity, but also increased thermal stability. Doping H3PW12O40 also enhanced the catalytic activity. The catalytic activities of binary and ternary composite photocatalysts were significantly higher than tin-doped TiO2. The dynamics law of photocatalytic reaction over the binary CeO2/TiO2 and ZrO2/TiO2 catalysts has been studied. The activation energy 15.627 and 15.631 kJ/mol and pre-exponential factors 0.5176 and 0.9899 s-1 over each corresponding catalyst were obtained. This reaction accords to the first order dynamics law.

  15. Facile synthesis technology of Li_3V_2(PO_4)_3/C adding H_2O_2 in ball mill process

    International Nuclear Information System (INIS)

    Min, Xiujuan; Mu, Deying; Li, Ruhong; Dai, Changsong

    2016-01-01

    Highlights: • Sintering time of Li_3V_2(PO_4)_3 reduced to 6 hours by adding hydrogen peroxide. • Electrochemical performance of Li_3V_2(PO_4)_3 was improved by reducing sintering time. • The Li_3V_2(PO_4)_3 production process was simplified during material synthesis stage. - Abstract: Li_3V_2(PO_4)_3/C has stable structure, high theory specific capacity and good safety performance, therefore it has become the research focus of lithium-ion batteries in recent years. The facile synthesis technology of Li_3V_2(PO_4)_3/C was characterized by adding different amounts of H_2O_2. Structure and morphology characteristics were examined by XRD, TG, Raman Spectroscopy, XPS and SEM. Electrochemical performance was investigated by constant current charging and discharging test. The results revealed that the Li_3V_2(PO_4)_3/C electrochemical performance of adding 15 mL H_2O_2 was better after sintering during 6 h. At the charge cut-off voltage of 4.3 V, the first discharge capacity at 0.2 C rate reached 127 mAh g"−"1. Because of adding H_2O_2 in the ball-mill dispersant, the vanadium pentoxide formed the wet sol. The molecular-leveled mixture increased the homogeneity of raw materials. Therefore, the addition of H_2O_2 shortened the sintering time and significantly improved the electrochemical performance of Li_3V_2(PO_4)_3/C.

  16. Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

    Science.gov (United States)

    Wildner, M.; Marinova, D.; Stoilova, D.

    2016-02-01

    The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)2ṡ6H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from the

  17. Synthetic, spectroscopic and structural studies on 4-aminobenzoate complexes of divalent alkaline earth metals: x-ray crystal structures of [[Mg(H2O)6] (4-aba)2].2H2O and [Ca(H2O)2(4-aba)2] (4-aba=4-aminobenzoate)

    International Nuclear Information System (INIS)

    Murugavel, Ramaswamy; Karambelkar, Vivek V.; Anantharaman, Ganapathi

    2000-01-01

    Reactions between MCl 2 .nH 2 O (M = Mg, Ca, Sr, and Ba) and 4-aminobenzoic acid (4-abaH) result in the formation of complexes [(Mg(H 2 O) 6 )(4-aba) 2 ) .2H 2 O (I), [Ca(4-aba) 2 (H2 O ) 2 ] (2), [Sr(4-aba) 2 (H2 O ) 2 ] (3), and [Ba(4-aba) 2 Cl] (4), respectively. The new compounds 1 and 2, as well as the previously reported 3 and 4 form an extended intra- and intermolecular hydrogen bonded network in the solid-state. The compounds have been characterized by elemental analysis, pH measurements, thermogravimetric studies, and IR, NMR, and UV-Vis spectroscopy. The solid state structures of the molecules 1 and 2 have been determined by single crystal x-ray diffraction studies. In the case of magnesium complex 1, the dipositively charged Mg cation is surrounded by six water molecules and the two 4-aminobenzoate ligands show no direct bonding to the metal ion. The calcium ion in 2 is octa-coordinated with direct coordination of the 4-aminobenzoate ligands to the metal ion. The Ca-Ca separation in the polymeric chain of 2 is 3.9047(5) A. (author)

  18. (C6H16N2)Zn3(HPO3)4H2O: a new layered zinc phosphite templated by diprotonated trans-1,4-diaminocyclohexane

    International Nuclear Information System (INIS)

    Wang Yu; Yu Jihong; Li Yi; Du Yu; Xu Ruren; Ye Ling

    2003-01-01

    Employing trans-1,4-diaminocyclohexane (trans-1,4-DACH) as a template, a new two-dimensional layered zinc phosphite (C 6 H 16 N 2 )Zn 3 (HPO 3 ) 4 H 2 O (1) has been prepared hydrothermally. Single-crystal X-ray diffraction analysis shows that it crystallizes in the monoclinic space group P2 1 /n with a=10.458(2) A, b=14.720(3) A, c=13.079(3) A, β=97.93(3) deg. , V=1994.1(7) A 3 , Z=4, R 1 =0.0349 (I>2σ(I)) and wR 2 =0.0605 (all data). The inorganic layer is built up by alternation of ZnO 4 tetrahedra and HPO 3 pseudo pyramids forming a 4.6.8-net. The sheet is featured by a series of capped six-membered rings. The diprotonated trans-1,4-DACH molecules reside in the interlayer region and interact with the inorganic network through H-bonds

  19. Cosmetic wastewater treatment by the ZVI/H2O2 process.

    Science.gov (United States)

    Bogacki, Jan; Marcinowski, Piotr; Zapałowska, Ewa; Maksymiec, Justyna; Naumczyk, Jeremi

    2017-10-01

    The ZVI/H 2 O 2 process was applied for cosmetic wastewater treatment. Two commercial zero-valent iron (ZVI) types with different granulations were chosen: Hepure Ferrox PRB and Hepure Ferrox Target. In addition, the pH and stirring method influence on ZVI/H 2 O 2 process efficiency was studied. During the ZVI and ZVI/H 2 O 2 processes, linear Fe ions concentration increase was observed. The addition of H 2 O 2 significantly accelerated the iron dissolution process. The highest COD removal was obtained using finer ZVI (Hepure Ferrox Target) for doses of reagents ZVI/H 2 O 2 1500/1600 mg/L, in a H 2 O 2 /COD weight ratio 2:1, at pH 3.0 with stirring on a magnetic stirrer. After 120 min of the process, 84.0% COD removal (from 796 to 127 mg/L) was achieved. It was found that the efficiency of the process depends, as in the case of the Fenton process, on the ratio of the reagents (ZVI/H 2 O 2 ) and their dose in relation to the COD (H 2 O 2 /COD) but does not depend on the dose of the iron itself. Statistical analysis confirms that COD removal efficiency depends primarily on H 2 O 2 /COD ratio and ZVI granulation, but ZVI dose influence is not statistically significant. The head space, solid-phase microextraction, gas chromatography, mass spectrometry results confirm high efficiency of the ZVI/H 2 O 2 process.

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

    International Nuclear Information System (INIS)

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

    1997-01-01

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

  1. Comparison of pharmaceutical abatement in various water matrices by conventional ozonation, peroxone (O3/H2O2), and an electro-peroxone process.

    Science.gov (United States)

    Wang, Huijiao; Zhan, Juhong; Yao, Weikun; Wang, Bin; Deng, Shubo; Huang, Jun; Yu, Gang; Wang, Yujue

    2018-03-01

    Pharmaceutical abatement in a groundwater (GW), surface water (SW), and secondary effluent (SE) by conventional ozonation, the conventional peroxone (O 3 /H 2 O 2 ), and the electro-peroxone (E-peroxone) processes was compared in batch tests. SE had significantly more fast-reacting dissolved organic matter (DOM) moieties than GW and SW. Therefore, O 3 decomposed much faster in SE than in GW and SW. At specific ozone doses of 0.5-1.5 mg O 3 /mg dissolved organic carbon (DOC), the application of O 3 /H 2 O 2 and E-peroxone process (by adding external H 2 O 2 stocks or in-situ generating H 2 O 2 from cathodic O 2 reduction during ozonation) similarly enhanced the OH yield from O 3 decomposition by ∼5-12% and 5-7% in GW and SW, respectively, compared to conventional ozonation. In contrast, due to the slower reaction kinetics of O 3 with H 2 O 2 than O 3 with fast-reacting DOM moieties, the addition or electro-generation of H 2 O 2 hardly increased the OH yield (<4% increases) in SE. Corresponding to the changes in the OH yields, the abatement efficiencies of ozone-resistant pharmaceuticals (ibuprofen and clofibric acid) increased evidently in GW (up to ∼14-18% at a specific ozone dose of 1.5 mg O 3 /mg DOC), moderately in SW (up to 6-10% at 0.5 mg O 3 /mg DOC), and negligibly in SE during the O 3 /H 2 O 2 and E-peroxone treatment compared to conventional ozonation. These results indicate that similar to the conventional O 3 /H 2 O 2 process, the E-peroxone process can more pronouncedly enhance O 3 transformation to OH, and thus increase the abatement efficiency of ozone-resistant pharmaceuticals in water matrices exerting relatively high ozone stability (e.g., groundwater and surface water with low DOM contents). Therefore, by installing electrodes in existing ozone reactors, the E-peroxone process may provide a convenient way to enhance pharmaceutical abatement in drinking water applications, where groundwater and surface water with low DOM contents are used as

  2. 2-Methyl-3-(2-methylphenyl-7-nitroquinazolin-4(3H-one

    Directory of Open Access Journals (Sweden)

    Edward R. T. Tiekink

    2012-03-01

    Full Text Available In the title methaqualone analogue, C16H13N3O3, the 2-tolyl group is almost orthogonal [dihedral angle = 85.20 (5°] to the fused ring system (r.m.s. deviation of fitted non-H atoms = 0.029 Å. In the crystal, twofold symmetry generates two-molecule aggregates linked by C—H...O and π–π interactions [ring centroid–centroid distance = 3.4967 (6 Å].

  3. 1-Decyl-6-nitro-1H-benzimidazol-2(3H-one

    Directory of Open Access Journals (Sweden)

    Younes Ouzidan

    2011-11-01

    Full Text Available The title molecule, C17H25N3O3, is built up from fused six- and five-membered rings linked to a –C10H21 chain. The fused-ring system is essentially planar, the largest deviation from the mean plane being 0.009 (2 Å. The chain is roughly perpendicular to this plane, making a dihedral angle of 79.5 (2°. In the crystal, N—H...O hydrogen bonds build infinite chains along [010]. There are channels in the structure containing disordered hexane. The contribution of this solvent to the scattering power was suppressed using the SQUEEZE option in PLATON [Spek (2009. Acta Cryst. D65, 148–155].

  4. Stabilization and reactivity of a terminal phosphidounit on Pt(II). Synthesis and X-ray structure of cationic diphelylphosphine [Pt{C6H3(CH2NMe2)2-2,6}(PHPh2)][CF3SO3] and Diphenyl-phosphido Bridged Pt(II)-Pd(II) Complex [Pt{C6H3(CH2NMe2)2-2,6} (µ-PPh2) Pd(C6H4CH2NMe2-2)(H2O)][BF4] CH2Cl2

    NARCIS (Netherlands)

    Koten, G. van; Maassarani, F.; Davidson, M.F.; Wehman-Ooyevaar, ICM; Grove, D.M.; Koten, M.A. van; Smeets, W.J.J.; Spek, A.L.

    1995-01-01

    Reaction of diphenylphosphine with the complexes [Pt(NCN)(H{2}O)]X (NCN = C{6}H{3}(CH{2}NMe{2}){2}-2, 6; X = BF{4} (1a), OSO{2}CF{3} (1b)) leads to substitution of the H{2}O ligand to afford the ionic Pt(II) complexes [Pt(NCN)(PHPh{2})]X (X = BF{4} (2a), OSO{2}CF{3} (2b)). The X-ray structure of the

  5. U3Si2 behavior in H2O: Part I, flowing steam and the effect of hydrogen

    Science.gov (United States)

    Wood, E. Sooby; White, J. T.; Grote, C. J.; Nelson, A. T.

    2018-04-01

    Recent interest in U3Si2 as an advanced light water reactor fuel has driven assessment of numerous properties, but characterization of its response to H2O environments is absent from the literature. The behavior of U3Si2 in H2O containing atmospheres is investigated and presented in a two-part series of articles aimed to understand the degradation mechanism of U3Si2 in H2O. Reported here are thermogravimetric data for U3Si2 exposed to flowing steam at 250-470 °C. Additionally the response of U3Si2 to flowing Ar-6% H2 from 350 to 400 °C is presented. Microstructural degradation is observed following hours of exposure at 350 °C in steam. U3Si2 undergoes pulverization on the timescale of minutes when temperatures are increased above 400 °C. This mechanism is accelerated in flowing Ar-H2 at the same temperatures.

  6. 4-(2,3-Dihydroxybenzylideneamino-3-methyl-1H-1,2,4-triazol-5(4H-one

    Directory of Open Access Journals (Sweden)

    Şamil Işık

    2009-12-01

    Full Text Available All the non-H atoms of the title compound, C10H10N4O3, are almost coplanar, the maximum deviation from planarity being 0.065 (3 Å. The dihedral angle between the aromatic rings is 1.66 (6°. The molecule adopts the enol–imine tautomeric form with an intramolecular hydrogen-bonding interaction between the Schiff base N atom and the hydroxy group. In the crystal, intermolecular N—H...O and O—H...O hydrogen bonds link the molecules into a three-dimensional network.

  7. Facile synthesis of morphology-controlled Co3O4 nanostructures through solvothermal method with enhanced catalytic activity for H2O2 electroreduction

    Science.gov (United States)

    Cheng, Kui; Cao, Dianxue; Yang, Fan; Xu, Yang; Sun, Gaohui; Ye, Ke; Yin, Jinling; Wang, Guiling

    2014-05-01

    Hydrogen peroxide (H2O2) replaced oxygen (O2) as oxidant has been widely investigated due to its faster reduction kinetics, easier storage and handling than gaseous oxygen. The main challenge of using H2O2 as oxidant is the chemical decomposition. In this article, by using different C2H5OH/H2O volume ratio as the solvent, Co3O4 with different morphologies (nanosheet, nanowire, ultrafine nanowire net, nanobelts, and honeycomb-like) direct growth on Ni foam are synthesized via a simple solvothermal method for the first time. Results show that the introduction of ethanol could obviously improve the catalytic performance toward H2O2 electroreduction. The sample prepared in the solution with the C2H5OH/H2O volume ratio of 1:2 shows the best catalytic performance among the five samples and a current density of 0.214 A cm-2 is observed in 3.0 mol L-1 KOH + 0.5 mol L-1 H2O2 at -0.4 V (vs. Ag/AgCl KCl), which is much larger than that on the other metal oxides reported previously, almost comparable with the precious metals. This electrode of Co3O4 directly grown on Ni foam has superior mass transport property, which combining with its low-cost and facile preparation, make it a promising electrode for fuel cell using H2O2 as the oxidant.

  8. Prediction of Mechanism and Thermochemical Properties of O3 + H2S Atmospheric Reaction

    Directory of Open Access Journals (Sweden)

    Morteza Vahedpour

    2013-01-01

    Full Text Available Ozone and hydrogen sulfide reaction mechanism including a complex was studied at the B3LYP/6-311++G(3df,3pd and CCSD/6-311++G(3df,3pd//B3LYP/6-311++G(3df,3pd levels of computation. The interaction between sulfur atom of hydrogen sulfide and terminal oxygen atom of ozone produces a stable H2S-O3 complex with no barrier. With the decomposition of this complex, four possible product channels have been found. Intrinsic reaction coordinate, topological analyses of atom in molecule, and vibrational frequency calculation have been used to confirm the suggested mechanism. Thermodynamic data at T = 298.15 K and the atmospheric pressure have been calculated. The results show that the production of H2O + SO2 is the main reaction channel with ΔG° = −645.84 kJ/mol. Rate constants of H2S + O3 reaction show two product channels, SO2 + H2O and HSO + HOO, which compete with each other based on the temperature.

  9. Structure of Chloro bis(1,10-phenanthroline)Cobalt(II) Complex, [Co(phen)2(Cl)(H2O)]Cl · 2H2O

    International Nuclear Information System (INIS)

    Zhao, Pu Su; Lu, Lu De; Jian, Fang Fang

    2003-01-01

    The crystal structure of [Co(phen) 2 (Cl)(H 2 O)] Cl · 2H 2 O(phen=1,10-phenanthroline) has been determined by X-ray crystallography. It crystallizes in the triclinic system, space group P 1 , with lattice parameters a=9.662(2), b=11.445(1), c=13.037(2)A, α=64.02(1), β=86.364(9), γ=78.58(2) .deg., and Z=2. The coordinated cations contain a six-coordinated cobalt atom chelated by two phen ligands and one chloride anion and one water ligand in cis arrangement. In addition to the chloride coordinated to the cobalt, there are one chloride ion and four water molecules which complete the crystal structure. In the solid state, the title compound forms three dimensional network structure through hydrogen bonds, within which exists the strongest hydrogen bond (O(3)-O(4)=2.33A). The intermolecular hydrogen bonds connect the [Co(phen) 2 (Cl)(H 2 O)] 1+ , H 2 O moieties and chloride ion

  10. (2-Methyl-4-oxo-4H-pyran-3-olato-κ2O3,O4bis(triphenylphosphane-κPcopper(I–triphenylphosphane–methanol (1/1/1

    Directory of Open Access Journals (Sweden)

    Fabian M. A. Muller

    2011-05-01

    Full Text Available In the title compound, [Cu(C6H5O3(C18H15P2]·C18H15P·CH3OH, the pyran-4-one ring is appromimately planar (r.m.s deviation = 0.0138 Å, with the CuI atom 0.451 (5 Å out of the plane. The CuI atom has a distorted tetrahedral coordination. The O—Cu—O angle is 80.07 (8° and the P—Cu—P angle is 123.49 (3°. The crystal packing is stablized by intramolecular C—H...O interactions and intermolecular C—H...O and O—H...O interactions.

  11. Uptake of methanol on mixed HNO3/H2O clusters: An absolute pickup cross section

    Science.gov (United States)

    Pysanenko, A.; Lengyel, J.; Fárník, M.

    2018-04-01

    The uptake of atmospheric oxidized organics on acid clusters is relevant for atmospheric new particle formation. We investigate the pickup of methanol (CH3OH) on mixed nitric acid-water clusters (HNO3)M(H2O)N by a combination of mass spectrometry and cluster velocity measurements in a molecular beam. The mass spectra of the mixed clusters exhibit (HNO3)m(H2O)nH+ series with m = 0-3 and n = 0-12. In addition, CH3OH.(HNO3)m(H2O)nH+ series with very similar patterns appear in the spectra after the methanol pickup. The velocity measurements prove that the undoped (HNO3)m(H2O)nH+ mass peaks in the pickup spectra originate from the neutral (HNO3)M(H2O)N clusters which have not picked up any CH3OH molecule, i.e., methanol has not evaporated upon the ionization. Thus the fraction of the doped clusters can be determined and the mean pickup cross section can be estimated, yielding σs ¯ ≈ 20 Å2. This is compared to the lower estimate of the mean geometrical cross section σg ¯ ≈ 60 Å2 obtained from the theoretical cluster geometries. Thus the "size" of the cluster corresponding to the methanol pickup is at least 3-times smaller than its geometrical size. We have introduced a method which can yield the absolute pickup cross sections relevant to the generation and growth of atmospheric aerosols, as illustrated in the example of methanol and nitric acid clusters.

  12. Total scattering cross-sections for the systems nH2 + nH2, pH2 + pH2, nD2 + nD2, oD2 + oD2 and HD + HD for relative energies below ten milli-electron volts

    International Nuclear Information System (INIS)

    Johnson, D.L.

    1979-01-01

    Relative total scattering cross sections for nH 2 + nH 2 , pH 2 + pH 2 , nD 2 + nD 2 , oD 2 + oD 2 , and HD + HD were measured with inclined nozzle beams derived from nozzle sources and intersecting at 21 0 . Both nozzles could be varied in temperature from 4.2K to 300K to provide the velocity range for the cross sections. The use of a parahydrogen converter allowed the measurement of the pH 2 + pH 2 and oD 2 + oD 2 cross sections. Cross sections for the H 2 + H 2 were measured over a relative velocity range of 200 m/s to 1450 m/s. The nH 2 + nH 2 results show an undulation in the velocity range between 350 m/s and 400 m/s that corresponds to a l = 3 orbiting resonance. Analysis of the pH 2 + pH 2 cross section indicates a l = 4 orbiting resonance near 586 m/s. This resonance has a peak energy of 1.79 meV and a measured energy width of 1.05 meV, both which agree well with theoretical predictions. The D 2 + D 2 cross sections have been measured in the velocity range between 190 m/s and 1000 m/s. No orbiting resonances have been observed, but in the oD 2 + oD 2 cross section a deep minimum between the l = 4 and the l = 5 resonances at low velocities is clearly suggested. Initial measurements of the HD + HD cross section suggests the presence of the l = 4 orbiting resonance near a relative velocity of 300 m/s. The experimental results for each system were normalized to the total cross sections, which were convoluted to account for experimental velocity and angular dispersions. Three different potentials were considered, but a chi-square fit of the data indicates that the Schaefer and Meyer potential, which has been theoretically obtained from first principles, provides the best overall description of the hydrogen systems in the low collisional energy range

  13. A second polymorph with composition Co3(PO4)2·H2O

    Science.gov (United States)

    Lee, Young Hoon; Clegg, Jack K.; Lindoy, Leonard F.; Lu, G. Q. Max; Park, Yu-Chul; Kim, Yang

    2008-01-01

    Single crystals of Co3(PO4)2·H2O, tricobalt(II) bis­[ortho­phosphate(V)] monohydrate, were obtained under hydro­thermal conditions. The compound is the second polymorph of this composition and is isotypic with its zinc analogue, Zn3(PO4)2·H2O. Three independent Co2+ cations are bridged by two independent orthophosphate anions. Two of the metal cations exhibit a distorted tetra­hedral coordination while the third exhibits a considerably distorted [5 + 1] octa­hedral coordination environment with one very long Co—O distance of 2.416 (3) Å. The former cations are bonded to four different phosphate anions, and the latter cation is bonded to four anions (one of which is bidentate) and one water mol­ecule, leading to a framework structure. Additional hydrogen bonds of the type O—H⋯O stabilize this arrangement. PMID:21200979

  14. 18O, 2H and 3H isotopic composition of precipitation and shallow groundwater in Olkiluoto

    International Nuclear Information System (INIS)

    Hendriksson, N.; Karhu, J.; Niinikoski, P.

    2014-12-01

    The isotopic composition of oxygen and hydrogen in local precipitation is a key parameter in the modelling of local water circulation. This study was initiated in order to provide systematic monthly records of the isotope content of atmospheric precipitation in the Olkiluoto area and to establish the relation between local rainfall and newly formed groundwater. During January 2005 - December 2012, a total of 85 cumulative monthly rainfall samples and 68 shallow groundwater samples were collected and the isotopic composition of oxygen and hydrogen was recorded for all those samples. Tritium values are available for 79 precipitation and 65 groundwater samples. Based on the 8-year monitoring, the long-term weighted annual mean isotope values of precipitation and the mean values of shallow groundwater are -11.59 per mille and -11.27 per mille for δ 18 O, - 82.3 per mille and -80.3 per mille for δ 2 H and 9.8 and 9.1 TU for tritium, respectively. Based on these data, the mean stable isotope ratios of groundwater represent the long-term mean annual isotopic composition of local precipitation. The precipitation data were used to establish the local meteoric water line (LMWL) for the Olkiluoto area. The line is formulated as: δ 2 H = 7.45 star δ 18 O + 3.82. The isotope time series reveal a change in time. The increasing trend for the δ 18 O and δ 2 H values may be related to climatic variability while the gradual decline observed in the 3 H data is attributed to the still continuing decrease in atmospheric 3 H activity in the northern hemisphere. The systematic seasonal and long-term tritium trends suggest that any potential ground-level tritium release from the Olkiluoto nuclear power plants is insignificant. The d-excess values of Olkiluoto precipitation during the summer period indicated that a notable amount of re-cycled Baltic Sea water may have contributed to precipitation in the Finnish southern coast. Preliminary estimates of the evaporated Baltic Sea water

  15. Direct Synthesis of H{sub 2}O{sub 2} over Ti-Containing Molecular Sieves Supported Gold Catalysts: A Comparative Study for In-situ-H{sub 2}O{sub 2}-ODS of Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Han; Song, Haiyan; Chen, Chunxia; Han, Fuqin; Hu, Shaozheng [Northeast Forestry Univ., Harbin (China); Liu, Guangliang [Univ. of Connecticut, Storrs (United States); Chen, Ping; Zhao, Zhixi [Xinjiang Normal Univ., Urumqi (China)

    2013-10-15

    Direct synthesis of H{sub 2}O{sub 2} and in situ oxidative desulfurization of model fuel over Au/Ti-HMS and Au/TS-1 catalysts has been comparatively investigated in water or methanol. Maximum amount (82%) of active Au{sup 0} species for H{sub 2}O{sub 2} synthesis was obtained. Au/Ti-HMS and Au/TS-1 exhibited the contrary performances in H{sub 2}O{sub 2} synthesis as CH{sub 3}OH/H{sub 2}O ratio of solvent changed. H{sub 2}O{sub 2} decomposition and hydrogenation in water was inhibited by the introduction of methanol. Effect of O{sub 2}/H{sub 2} ratio on H{sub 2}O{sub 2} concentration, H{sub 2} conversion and H{sub 2}O{sub 2} selectivity revealed a relationship between H{sub 2}O{sub 2} generation and H2 consumption. The highest dibenzothiophene removal rate (83.2%) was obtained over Au/Ti-HMS in methanol at 1.5 of O{sub 2}/H{sub 2} ratio and 60 .deg. C. But removal of thiophene over Au/TS-1 should be performed in water without heating to obtain a high removal rate (61.3%). Meanwhile, H{sub 2} conversion and oxidative desulfurization selectivity of H{sub 2} were presented.

  16. The solubility of gold in H 2 O-H 2 S vapour at elevated temperature and pressure

    Science.gov (United States)

    Zezin, Denis Yu.; Migdisov, Artashes A.; Williams-Jones, Anthony E.

    2011-09-01

    This experimental study sheds light on the complexation of gold in reduced sulphur-bearing vapour, specifically, in H 2O-H 2S gas mixtures. The solubility of gold was determined in experiments at temperatures of 300, 350 and 365 °C and reached 2.2, 6.6 and 6.3 μg/kg, respectively. The density of the vapour varied from 0.02 to 0.22 g/cm 3, the mole fraction of H 2S varied from 0.03 to 0.96, and the pressure in the cell reached 263 bar. Statistically significant correlations of the amount of gold dissolved in the fluid with the fugacity of H 2O and H 2S permit the experimental data to be fitted to a solvation/hydration model. According to this model, the solubility of gold in H 2O-H 2S gas mixtures is controlled by the formation of sulphide or bisulphide species solvated by H 2S or H 2O molecules. Formation of gold sulphide species is favoured statistically over gold bisulphide species and thus the gold is interpreted to dissolve according to reactions of the form: Au(s)+(n+1)HS(g)=AuS·(HS)n(g)+H(g) Au(s)+HS(g)+mHO(g)=AuS·(HO)m(g)+H(g) Equilibrium constants for Reaction (A1) and the corresponding solvation numbers ( K A1 and n) were evaluated from the study of Zezin et al. (2007). The equilibrium constants as well as the hydration numbers for Reaction (A2) ( K A2 and m) were adjusted simultaneously by a custom-designed optimization algorithm and were tested statistically. The resulting values of log K A2 and m are -15.3 and 2.3 at 300 and 350 °C and -15.1 and 2.2 at 365 °C, respectively. Using the calculated stoichiometry and stability of Reactions (A1) and (A2), it is now possible to quantitatively evaluate the contribution of reduced sulphur species to the transport of gold in aqueous vapour at temperatures up to 365 °C. This information will find application in modelling gold ore-forming processes in vapour-bearing magmatic hydrothermal systems, notably those of epithermal environments.

  17. 2-(3-Methylphenyl-1,2-benzoselenazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Liyun Wang

    2017-04-01

    Full Text Available In the title ebselen derivative, C14H11NOSe, the nine-membered benzisoselenazolyl ring system is approximately planar (r.m.s. deviation = 0.021 Å. The dihedral angle between its mean plane and that of the 3-methylphenyl ring is 5.37 (11°. The five-membered isoselenazolyl ring is severely strained at the Se atom: Se—N = 1.889 (2 Å, Se—Car = 1.882 (3 Å and N—Se—Car = 83.30 (10°. In the crystal, molecules are linked by C—H...O hydrogen bonds and short intermolecular Se...O contacts of 2.6917 (19 Å, forming chains along the c-axis direction. Neighbouring molecules are linked by offset π–π interactions [intercentroid distance = 3.535 (2 Å]. The chains are also linked by C—H...π interactions, forming a three-dimensional structure.

  18. Isotope analysis of diamond-surface passivation effect of high-temperature H2O-grown atomic layer deposition-Al2O3 films

    International Nuclear Information System (INIS)

    Hiraiwa, Atsushi; Saito, Tatsuya; Matsumura, Daisuke; Kawarada, Hiroshi

    2015-01-01

    The Al 2 O 3 film formed using an atomic layer deposition (ALD) method with trimethylaluminum as Al precursor and H 2 O as oxidant at a high temperature (450 °C) effectively passivates the p-type surface conduction (SC) layer specific to a hydrogen-terminated diamond surface, leading to a successful operation of diamond SC field-effect transistors at 400 °C. In order to investigate this excellent passivation effect, we carried out an isotope analysis using D 2 O instead of H 2 O in the ALD and found that the Al 2 O 3 film formed at a conventional temperature (100 °C) incorporates 50 times more CH 3 groups than the high-temperature film. This CH 3 is supposed to dissociate from the film when heated afterwards at a higher temperature (550 °C) and causes peeling patterns on the H-terminated surface. The high-temperature film is free from this problem and has the largest mass density and dielectric constant among those investigated in this study. The isotope analysis also unveiled a relatively active H-exchange reaction between the diamond H-termination and H 2 O oxidant during the high-temperature ALD, the SC still being kept intact. This dynamic and yet steady H termination is realized by the suppressed oxidation due to the endothermic reaction with H 2 O. Additionally, we not only observed the kinetic isotope effect in the form of reduced growth rate of D 2 O-oxidant ALD but found that the mass density and dielectric constant of D 2 O-grown Al 2 O 3 films are smaller than those of H 2 O-grown films. This is a new type of isotope effect, which is not caused by the presence of isotopes in the films unlike the traditional isotope effects that originate from the presence of isotopes itself. Hence, the high-temperature ALD is very effective in forming Al 2 O 3 films as a passivation and/or gate-insulation layer of high-temperature-operation diamond SC devices, and the knowledge of the aforementioned new isotope effect will be a basis for further enhancing ALD

  19. 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-ylmethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4(1H,3H-dione

    Directory of Open Access Journals (Sweden)

    Assem Barakat

    2016-09-01

    Full Text Available 5-[(3-Fluorophenyl(2-hydroxy-6-oxocyclohex-1-en-1-yl-methyl]-6-hydroxy-1,3-di-methylpyrimidine-2,4(1H,3H-dione 3 was synthesized via a multicomponent reaction. The Aldol–Michael addition reactions of N,N-dimethylbarbituric acid, cyclohexane-1,3-dione, and 3-fluorobenzaldehyde in aqueous solution gave the product in high yield. The molecular structure of the compound was confirmed by spectroscopic methods and X-ray crystallography. The title compound (C19H19FN2OH2O crystallizes in the Monoclinic form, P21/c, a = 7.8630 (5 Å, b = 20.0308 (13 Å, c = 11.3987 (8 Å, β = 104.274 (3°, V = 1739.9 (2° Å3, Z = 4, Rint = 0.117, wR(F2 = 0.124, T = 100 K.

  20. Rethinking Sensitized Luminescence in Lanthanide Coordination Polymers and MOFs: Band Sensitization and Water Enhanced Eu Luminescence in [Ln(C15H9O5)3(H2O)3]n (Ln = Eu, Tb).

    Science.gov (United States)

    Einkauf, Jeffrey D; Kelley, Tanya T; Chan, Benny C; de Lill, Daniel T

    2016-08-15

    A coordination polymer [Ln(C15H9O9)3(H2O)3]n (1-Ln = Eu(III), Tb(III)) assembled from benzophenonedicarboxylate was synthesized and characterized. The organic component is shown to sensitize lanthanide-based emission in both compounds, with quantum yields of 36% (Eu) and 6% (Tb). Luminescence of lanthanide coordination polymers is currently described from a molecular approach. This methodology fails to explain the luminescence of this system. It was found that the band structure of the organic component rather than the molecular triplet state was able to explain the observed luminescence. Deuterated (Ln(C15H9O9)3(D2O)3) and dehydrated (Ln(C15H9O9)3) analogues were also studied. When bound H2O was replaced by D2O, lifetime and emission increased as expected. Upon dehydration, lifetimes increased again, but emission of 1-Eu unexpectedly decreased. This reduction is reasoned through an unprecedented enhancement effect of the compound's luminescence by the OH/OD oscillators in the organic-to-Eu(III) energy transfer process.

  1. TES/Aura L3 H2O Monthly Gridded V004

    Data.gov (United States)

    National Aeronautics and Space Administration — The TES Aura L3 H2O data consist of daily atmospheric temperature and VMR for the atmospheric species. Data are provided at 2 degree latitude X 4 degree longitude...

  2. A novel H2S/H2O2 fuel cell operating at the room temperature

    Energy Technology Data Exchange (ETDEWEB)

    Sanli, Ayse Elif [Gazi University (Turkey)], email: aecsanli@gmail.com; Aytac, Aylin [Department of Chemistry, Faculty of Science, Gazi University, Teknikokullar (Turkey)], email: aytaca@gazi.edu.tr

    2011-07-01

    This study concerns the oxidation mechanism of hydrogen sulfide and a fuel cell; acidic peroxide is used as the oxidant and basic hydrogen sulfide is the fuel. A solid state H2S/H2O2 stable fuel cell was produced at room temperature. A cell potential of 0.85 V was reached; this is quite remarkable in comparison to the H2S/O2 fuel cell potential of 0.85 V obtained at 850-1000 degree celsius. The hydrogen sulfide goes through an oxidation reaction in the alkaline fuel cell (H2S/H2O2 fuel cell) which opens up the possibility of using the cheaper nickel as a catalyst. As a result, the fuel cell becomes a potentially low cost technology. A further benefit from using H2S as the alkaline liquid H2S/H2O2 fuel cell, is that sulfide ions are oxidized at the anode, releasing electrons. Sulfur produced reacts with the other sulfide ions and forms disulfide and polysulfide ions in basic electrolytes (such as Black Sea water).

  3. Environmental TEM investigation of the reduction of α-Fe2O3 nanorods under H2 atmosphere

    DEFF Research Database (Denmark)

    Almeida, Trevor P.; Fay, Michael W.; Zhu, Yanqiu

    2012-01-01

    The thermal reduction of hydrothermally synthesised α-Fe2O3 nanorods (NRs) to Fe3O4 NRs under hydrogen is investigated. Complete reduction of α-Fe2O3 NRs to Fe3O4 NRs was achieved during in situ XRD under 1 bar H2 atmosphere at 360°C. Complementary environmental transmission electron microscope...... investigation at high resolution, during in situ heating under an H2 pressure of 5 mbar at 500°C, provided evidence for the very first stages of transformation, supporting a model for the migration of oxygen along favoured α-Fe2O3 lattice planes during the templated thermal reduction of α-Fe2O3 NRs to Fe3O4 NRs....

  4. Metastable α-AgVO3 microrods as peroxidase mimetics for colorimetric determination of H2O2.

    Science.gov (United States)

    Wang, Yi; Zhang, Dun; Wang, Jin

    2017-12-01

    Single phase metastable α-AgVO 3 microrods with high crystallinity, tetragonal rod-like microstructure, uniform particle size distribution, and good dispersion were synthesized by direct coprecipitation at room temperature. They are shown to be viable peroxidase mimics that catalyze the oxidation of 3,3',5,5'-tetramethylbenzidine in the presence of H 2 O 2 . Kinetic analysis indicated typical Michaelis-Menten catalytic behavior. The findings were used to design a colorimetric assay for H 2 O 2 , best measured at 652 nm. The method has a linear response in the 60 to 200 μM H 2 O 2 concentration range, with a 2 μM detection limit. Benefitting from the chemical stability of the microrods, the method is well reproducible. It also is easily performed and highly specific. Graphic abstract Single phase metastable α-AgVO 3 microrods with high crystallinity, tetragonal rod-like microstructure, uniform particle size distribution, and good dispersion can efficiently catalyze the oxidation reaction of peroxidase substrate 3,3',5,5'-tetramethylbenzidine (TMB) in the presence of H 2 O 2 to produce a blue color change.

  5. Attikaite, Ca3Cu2Al2(AsO4)4(OH)4 · 2H2O, a new mineral species

    Science.gov (United States)

    Chukanov, N. V.; Pekov, I. V.; Zadov, A. E.

    2007-12-01

    Attikaite, a new mineral species, has been found together with arsenocrandalite, arsenogoyazite, conichalcite, olivenite, philipsbornite, azurite, malachite, carminite, beudantite, goethite, quartz, and allophane at the Christina Mine No. 132, Kamareza, Lavrion District, Attiki Prefecture (Attika), Greece. The mineral is named after the type locality. It forms spheroidal segregations (up to 0.3 mm in diameter) consisting of thin flexible crystals up to 3 × 20 × 80 μm in size. Its color is light blue to greenish blue, with a pale blue streak. The Mohs’ hardness is 2 to 2.5. The cleavage is eminent mica-like parallel to {001}. The density is 3.2(2) g/cm3 (measured in heavy liquids) and 3.356 g/cm3 (calculated). The wave numbers of the absorption bands in the infrared spectrum of attikaite are (cm-1; sh is shoulder; w is a weak band): 3525 sh, 3425, 3180, 1642, 1120 w, 1070 w, 1035 w, 900 sh, 874, 833, 820, 690 w, 645 w, 600 sh, 555, 486, 458, and 397. Attikaite is optically biaxial, negative, α = 1.642(2), β = γ = 1.644(2) ( X = c) 2 V means = 10(8)°, and 2 V calc = 0°. The new mineral is microscopically colorless and nonpleochroic. The chemical composition (electron microprobe, average over 4 point analyses, wt %) is: 0.17 MgO, 17.48 CaO, 0.12 FeO, 16.28 CuO, 10.61 Al2O3, 0.89 P2O5, 45.45 As2O5, 1.39 SO3, and H2O (by difference) 7.61, where the total is 100.00. The empirical formula calculated on the basis of (O,OH,H2O)22 is: Ca2.94Cu{1.93/2+} Al1.97Mg0.04Fe{0.02/2+} [(As3.74S0.16P0.12)Σ4.02O16.08](OH)3.87 · 2.05H2 O. The simplified formula is Ca3Cu2Al2(AsO4)4(OH)4 · 2H2O. Attikaite is orthorhombic, space group Pban, Pbam or Pba2; the unit-cell dimensions are a = 10.01(1), b = 8.199(5), c = 22.78(1) Å, V = 1870(3) Å3, and Z = 4. In the result of the ignition of attikaite for 30 to 35 min at 128 140°, the H2O bands in the IR spectrum disappear, while the OH-group band is not modified; the weight loss is 4.3%, which approximately corresponds to two H2O

  6. Competition between weak OH···π and CH··O hydrogen bonds: THz spectroscopy of the C2H2H2O and C2H4H2O complexes

    DEFF Research Database (Denmark)

    Andersen, Jonas; Heimdal, Jimmy; Nelander, B.

    2017-01-01

    -bonded configuration with the H2O subunit acting as the hydrogen bond donor to the π-cloud of C2H4. A (semi)-empirical value for the change of vibrational zero-point energy of 4.0–4.1 kJ mol−1 is proposed and the combination with quantum chemical calculations at the CCSD(T)-F12b/aug-cc-pVQZ level provides a reliable....... The present findings demonstrate that the relative stability of the weak hydrogen bond motifs is not entirely rooted in differences of electronic energy but also to a large extent by differences in the vibrational zero-point energy contributions arising from the class of large-amplitude intermolecular modes....... estimate of 7.1 ± 0.3 kJ mol−1 for the dissociation energy D0 of the C2H4—H2O complex. In addition, tentative assignments for the two strongly infrared active OH librational modes of the ternary C2H4—HOH—C2H4 complex having H2O as a doubly OH⋯π hydrogen bond donor are proposed at 213.6 and 222.3 cm−1...

  7. Influence of Background H2O on the Collision-Induced Dissociation Products Generated from [UO2NO3]+

    Science.gov (United States)

    Van Stipdonk, Michael J.; Iacovino, Anna; Tatosian, Irena

    2018-04-01

    Developing a comprehensive understanding of the reactivity of uranium-containing species remains an important goal in areas ranging from the development of nuclear fuel processing methods to studies of the migration and fate of the element in the environment. Electrospray ionization (ESI) is an effective way to generate gas-phase complexes containing uranium for subsequent studies of intrinsic structure and reactivity. Recent experiments by our group have demonstrated that the relatively low levels of residual H2O in a 2-D, linear ion trap (LIT) make it possible to examine fragmentation pathways and reactions not observed in earlier studies conducted with 3-D ion traps (Van Stipdonk et al. J. Am. Soc. Mass Spectrom. 14, 1205-1214, 2003). In the present study, we revisited the dissociation of complexes composed of uranyl nitrate cation [UVIO2(NO3)]+ coordinated by alcohol ligands (methanol and ethanol) using the 2-D LIT. With relatively low levels of background H2O, collision-induced dissociation (CID) of [UVIO2(NO3)]+ primarily creates [UO2(O2)]+ by the ejection of NO. However, CID (using He as collision gas) of [UVIO2(NO3)]+ creates [UO2(H2O)]+ and UO2 + when the 2-D LIT is used with higher levels of background H2O. Based on the results presented here, we propose that product ion spectrum in the previous experiments was the result of a two-step process: initial formation of [UVIO2(O2)]+ followed by rapid exchange of O2 for H2O by ion-molecule reaction. Our experiments illustrate the impact of residual H2O in ion trap instruments on the product ions generated by CID and provide a more accurate description of the intrinsic dissociation pathway for [UVIO2(NO3)]+. [Figure not available: see fulltext.

  8. Design and syntheses of hybrid metal–organic materials based on K{sub 3}[M(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O [M(III)=Fe, Al, Cr] metallotectons

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yayong; Zong, Yingxia; Ma, Haoran; Zhang, Ao; Liu, Kang; Wang, Debao, E-mail: dbwang@qust.edu.cn; Wang, Wenqiang; Wang, Lei, E-mail: inorchemwl@126.com

    2016-05-15

    By using K{sub 3}[M(C{sub 2}O{sub 4}){sub 3}]·3H{sub 2}O [M(III)=Fe, Al, Cr] (C{sub 2}O{sub 4}{sup 2−}=oxalate) metallotectons as the starting material, we have synthesized eight novel complexes with formulas [{Fe(C_2O_4)_2(H_2O)_2}{sub 2}]·(H–L{sub 1}){sub 2H{sub 2}O 1, [Fe(C{sub 2}O{sub 4})Cl{sub 2}]·(H{sub 2}–L{sub 2}){sub 0.5}·(L{sub 2}){sub 0.5}·H{sub 2}O 2, [{Fe(C_2O_4)_1_._5Cl_2}{sub 2}]·(H–L{sub 3}){sub 4}3, [Fe{sub 2}(C{sub 2}O{sub 4})Cl{sub 8}]·(H{sub 2}–L{sub 4}){sub 22H{sub 2}O 4, K[Al(C{sub 2}O{sub 4}){sub 3}]·(H{sub 2}–L{sub 5})·2H{sub 2}O 5, K[Al(C{sub 2}O{sub 4}){sub 3}]·(H–L{sub 6}){sub 22H{sub 2}O 6, K[Cr(C{sub 2}O{sub 4}){sub 3}]·2H{sub 2}O 7, Na[Fe(C{sub 2}O{sub 4}){sub 3}]·(H–L{sub 6}){sub 22H{sub 2}O 8 (with L{sub 1}=4-dimethylaminopyridine, L{sub 2}=2,3,5,6-tetramethylpyrazine, L{sub 3}=2-aminobenzimidazole, L{sub 4}=1,4-bis-(1H-imidazol-1-yl)benzene, L{sub 5}=1,4-bis((2-methylimidazol-1-yl)methyl)benzene, L{sub 6}=2-methylbenzimidazole). Their structures have been determined by single-crystal X-ray diffraction analyses, elemental analyses, IR spectra and thermogravimetric analyses. Compound 3 is a 2D H-bonded supramolecular architecture. Others are 3D supramolecular structures. Compound 1 shows a [Fe(C{sub 2}O{sub 4}){sub 2}(H{sub 2}O){sub 2}]{sup −} unit and 3D antionic H-bonded framework. Compound 2 features a [Fe(C{sub 2}O{sub 4})Cl{sub 2}]{sup -} anion and 1D iron-oxalate-iron chain. Compound 3 features a [Fe{sub 2}(C{sub 2}O{sub 4}){sub 3}Cl{sub 4}]{sup 4−} unit. Compound 4 features distinct [Fe{sub 2}(C{sub 2}O{sub 4})Cl{sub 8}]{sup 4−} units, which are mutual linked by water molecules to generated a 2D H-bonded network. Compound 5 features infinite ladder-like chains constructed by [Al(C{sub 2}O{sub 4}){sub 3}]{sup 3−} units and K{sup +} cations. The 1D chains are further extended into 3D antionic H-bonded framework through O–H···O H-bonds. Compounds 6–8 show 2D [KAl(C{sub 2}O

  9. Phosphinodi(benzylsilane) PhP{(o-C6H4CH2)SiMe2H}2: a versatile "PSi2Hx" pincer-type ligand at ruthenium.

    Science.gov (United States)

    Montiel-Palma, Virginia; Muñoz-Hernández, Miguel A; Cuevas-Chávez, Cynthia A; Vendier, Laure; Grellier, Mary; Sabo-Etienne, Sylviane

    2013-09-03

    The synthesis of the new phosphinodi(benzylsilane) compound PhP{(o-C6H4CH2)SiMe2H}2 (1) is achieved in a one-pot reaction from the corresponding phenylbis(o-tolylphosphine). Compound 1 acts as a pincer-type ligand capable of adopting different coordination modes at Ru through different extents of Si-H bond activation as demonstrated by a combination of X-ray diffraction analysis, density functional theory calculations, and multinuclear NMR spectroscopy. Reaction of 1 with RuH2(H2)2(PCy3)2 (2) yields quantitatively [RuH2{[η(2)-(HSiMe2)-CH2-o-C6H4]2PPh}(PCy3)] (3), a complex stabilized by two rare high order ε-agostic Si-H bonds and involved in terminal hydride/η(2)-Si-H exchange processes. A small free energy of reaction (ΔrG298 = +16.9 kJ mol(-1)) was computed for dihydrogen loss from 3 with concomitant formation of the 16-electron species [RuH{[η(2)-(HSiMe2)-CH2-o-C6H4]PPh[CH2-o-C6H4SiMe2]}(PCy3)] (4). Complex 4 features an unprecedented (29)Si NMR decoalescence process. The dehydrogenation process is fully reversible under standard conditions (1 bar, 298 K).

  10. Characterization of a real time H2O2 monitor for use in studies on H2O2 production by antibodies and cells.

    Science.gov (United States)

    Sharma, Harish A; Balcavage, Walter X; Waite, Lee R; Johnson, Mary T; Nindl, Gabi

    2003-01-01

    It was recently shown that antibodies catalyze a reaction between water and ultraviolet light (UV) creating singlet oxygen and ultimately H2O2. Although the in vivo relevance of these antibody reactions is unclear, it is interesting that among a wide variety of non-antibody proteins tested, the T cell receptor is the only protein with similar capabilities. In clinical settings UV is believed to exert therapeutic effects by eliminating inflammatory epidermal T cells and we hypothesized that UV-triggered H2O2 production is involved in this process. To test the hypothesis we developed tools to study production of H2O2 by T cell receptors with the long-term goal of understanding, and improving, UV phototherapy. Here, we report the development of an inexpensive, real time H2O2 monitoring system having broad applicability. The detector is a Clark oxygen electrode (Pt, Ag/AgCl) modified to detect UV-driven H2O2 production. Modifications include painting the electrode black to minimize UV effects on the Ag/AgCl electrode and the use of hydrophilic, large pore Gelnots electrode membranes. Electrode current was converted to voltage and then amplified and recorded using a digital multimeter coupled to a PC. A reaction vessel with a quartz window was developed to maintain constant temperature while permitting UV irradiation of the samples. The sensitivity and specificity of the system and its use in cell-free and cell-based assays will be presented. In a cellfree system, production of H2O2 by CD3 antibodies was confirmed using our real time H2O2 monitoring method. Additionally we report the finding that splenocytes and Jurkat T cells also produce H2O2 when exposed to UV light.

  11. Studies on the direct synthesis of [O-15]-H2O

    International Nuclear Information System (INIS)

    Hagami, Eiichi; Murakami, Matsutaro; Takahashi, Kazuhiro; Kanno, Iwao; Aizawa, Yasuo; Hachiya, Takenori; Shoji, Yasuaki; Shishido, Fumio; Uemura, Kazuo

    1986-01-01

    A direct [O-15]-H 2 O synthesis method and its critical point of non-radioactive NH 4 + contamination were described. The 6.4 MeV deuterons were irradiated into the target chamber of 177 ml, filled up with 3.5 kg/cm 2 of 0.1 % H 2 in N 2 . [O-15]-H 2 O vapor was transported to PET room by He flow of 2.5 l/min through the teflon tubing of 2 mm in internal diameter and of 30 m in length. [O-15]-H 2 O was trapped in the vial containing 10 ml of saline and passed through Millipore filter. In this condition, the small amount of non-radioactive NH 4 + (24.9 ± 12.8 (1 SD) μg/dl, n = 23) was detected. This NH 4 + concentration varied from 25 to 11,000 μg/dl with changing H 2 amount in the target from 0.1 to 4.0 %. The NH 4 + concentration was kept lower than a normal range of the healthy human blood with 0.5 % or less H 2 in N 2 in the target. Therefore, 0.1 % of H 2 was used in clinical use. By the present method, a yield of approximately 7 mCi/μA of [O-15]-H 2 O saline was obtained. About 10 % of radioactive gases, corresponding to C 15 O, C 15 O 2 and N 2 15 O, were detected in the waste gas. The radiochemical and radionuclidic impurity was not detected in the saline. The biological tests for bacteria and pyrogen were all passed. In conclusion, the direct synthesis method provides [O-15]-H 2 O saline in the PET room with the simple handling and is convenient for the clinical use. (author)

  12. Extended networks, porous sheets, and chiral frameworks. Thorium materials containing mixed geometry anions: Structures and properties of Th(SeO3)(SeO4), Th(IO3)2(SeO4)(H2O)3.H2O, and Th(CrO4)(IO3)2

    International Nuclear Information System (INIS)

    Sullens, Tyler A.; Almond, Philip M.; Byrd, Jessica A.; Beitz, James V.; Bray, Travis H.; Albrecht-Schmitt, Thomas E.

    2006-01-01

    Three novel Th(IV) compounds containing heavy oxoanions, Th(SeO 3 )(SeO 4 ) (1), Th(IO 3 ) 2 (SeO 4 )(H 2 O) 3 .H 2 O (2), and Th(CrO 4 )(IO 3 ) 2 (3), have been synthesized under mild hydrothermal conditions. Each of these three distinct structures contain trigonal pyramidal and tetrahedral oxoanions. Compound 1 adopts a three-dimensional structure formed from ThO 9 tricapped trigonal prisms, trigonal pyramidal selenite, SeO 3 2- , anions containing Se(IV), and tetrahedral selenate, SeO 4 2- , anions containing Se(VI). The structure of 2 contains two-dimensional porous sheets and occluded water molecules. The Th centers are found as isolated ThO 9 tricapped trigonal prisms and are bound by four trigonal pyramidal iodate anions, two tetrahedral selenate anions, and three coordinating water molecules. In the structure of 3, the Th(IV) cations are found as ThO 9 tricapped trigonal prisms. Each Th center is bound by six IO 3 1- anions and three CrO 4 2- anions forming a chiral three-dimensional structure. Second-harmonic generation of 532nm light from 1064nm radiation by a polycrystalline sample of 3 was observed. Crystallographic data (193K, MoKα, λ=0.71073): 1; monoclinic, P2 1 /c; a=7.0351(5)A, b=9.5259(7)A, c=9.0266(7)A, β=103.128(1), Z=4, R(F)=2.47% for 91 parameters with 1462 reflections with I>2σ(I); 2, monoclinic, P2 1 /n, a=7.4889(9)A, b=8.002(1)A, c=20.165(3)A, β=100.142(2), Z=4, R(F)=4.71% for 158 parameters with 2934 reflections with I>2σ(I); 3, orthorhombic, P2 1 2 1 2 1 , a=7.3672(5)A, b=9.3617(6)A, c=11.9201(7)A, Z=4, R(F)=2.04% for 129 parameters with 2035 reflections with I>2σ(I)

  13. Theoretical study of H3AXH3 and H3AYH2 (A = B, Al, Ga; X = N, P, As and Y = O, S, and Se), electrostatic and hyperconjugative interactions roles

    International Nuclear Information System (INIS)

    El Guerraze, Abdelaali; El-Nahas, Ahmed M.; Jarid, Abdellah; Serrar, Chafiq; Anane, Hafid; Esseffar, M'hamed

    2005-01-01

    H 3 AXH n (A = B, Al, and Ga; XH n = NH 3 , PH 3 , AsH 3 , H 2 O, SH 2 and SeH 2 ) donor-acceptor complexes are studied from conformational and coordination-mode points of view at B3LYP/6-311+G(3df,2p) and CCSD(T)/6-311+G(3df,2p) levels of theory. The metallic character of gallium atom is responsible of the irregular structural and coordination mode trends in free and complexed gallane (GaH 3 ). The intuitive staggered conformation is not adopted by all compounds because there is, in some cases, competition between H(donor)-H(acceptor) electrostatic interaction and hyperconjugative electronic delocalisation. All H 3 AXH 3 (X = N, P, and As) complexes are staggered. In accordance with Pophristic-Goodman's study (V. Pophristic, L. Goodman, Nature 411 (2001) 565), hyperconjugation is behind this geometrical preference. For the H 3 AYH 2 series, the H 3 BOH 2 staggered conformation is also favoured by this interaction. Nevertheless, H 3 AlOH 2 and H 3 GaOH 2 are curiously eclipsed and not favoured by the hyperconjugation. This paradox is clarified by both electrostatic and energetic delocalisation interactions analysis. The coordination mode is horizontally and vertically discussed in N and O groups of the periodic table within these complex sets

  14. Hydrothermal synthesis and crystal structures of new uranyl oxalate hydroxides: α- and β-[(UO2)2(C2O4)(OH)2(H2O)2] and [(UO2)2(C2O4)(OH)2(H2O)2].H2O

    International Nuclear Information System (INIS)

    Duvieubourg, Laurence; Nowogrocki, Guy; Abraham, Francis; Grandjean, Stephane

    2005-01-01

    Two modifications of the new uranyl oxalate hydroxide dihydrate [UO 2 ) 2 (C 2 O 4 )(OH) 2 (H 2 O) 2 ] (1 and 2) and one form of the new uranyl oxalate hydroxide trihydrate [(UO 2 ) 2 (C 2 O 4 )(OH) 2 (H 2 O) 2 ].H 2 O (3) were synthesized by hydrothermal methods and their structures determined from single-crystal X-ray diffraction data. The crystal structures were refined by full-matrix least-squares methods to agreement indices R(wR)=0.0372(0.0842) and 0.0267(0.0671) calculated for 1096 and 1167 unique observed reflections (I>2σ(I)), for α (1) and β (2) forms, respectively and to R(wR)=0.0301(0.0737) calculated for 2471 unique observed reflections (I>2σ(I)), for 3. The α-form of the dihydrate is triclinic, space group P1-bar , Z=1, a=6.097(2), b=5.548(2), c=7.806(3)A, α=89.353(5), β=94.387(5), γ=97.646(5) o , V=260.88(15)A 3 , β-form is monoclinic, space group C2/c, Z=4, a=12.180(3), b=8.223(2), c=10.777(3)A, β=95.817(4), V=1073.8(5)A 3 . The trihydrate is monoclinic, space group P2 1 /c, Z=4, a=5.5095(12), b=15.195(3), c=13.398(3)A, β=93.927(3), V=1119.0(4)A 3 . In the three structures, the coordination of uranium atom is a pentagonal bipyramid composed of dioxo UO 2 2+ cation perpendicular to five equatorial oxygen atoms belonging to one bidentate oxalate ion, one water molecule and two hydroxyl ions in trans configuration in 2 and in cis configuration in 1 and 3. The UO 7 polyhedra are linked through hydroxyl oxygen atoms to form different structural building units, dimers [U 2 O 10 ] obtained by edge-sharing in 1, chains [UO 6 ] ∼ and tetramers [U 4 O 26 ] built by corner-sharing in 2 and 3, respectively. These units are further connected by oxalate entities that act as bis-bidentate to form one-dimensional chains in 1 and bi-dimensional network in 2 and 3. These chains or layers are connected in frameworks by hydrogen-bond arrays

  15. Variable dimensionality and framework found in a series of quaternary zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·xH{sub 2}O (A = Na, Rb, and Cs; 0≤x≤1) and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 32H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Lü, Minfeng; Jo, Hongil; Oh, Seung-Jin; Ok, Kang Min, E-mail: kmok@cau.ac.kr

    2017-01-15

    Five new alkali metal zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·xH{sub 2}O (A = Na, Rb, and Cs; 0≤x≤1) and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 32H{sub 2}O have been synthesized by heating a mixture of ZnO, SeO{sub 2} and A{sub 2}CO{sub 3} (A = Na, Rb, and Cs), and characterized by X-ray diffraction (XRD) and spectroscopic analyses techniques. All of the reported materials revealed a rich structural chemistry with different frameworks and connection modes of Zn{sup 2+}. While Rb{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4} and Cs{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}·H{sub 2}O revealed three-dimensional frameworks consisting of isolated ZnO{sub 4} tetrahedra and SeO{sub 3} polyhedra, Na{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}, Cs{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}, and Cs{sub 2}Zn{sub 2}(SeO{sub 3}){sub 32H{sub 2}O contained two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers. Specifically, whereas isolated ZnO{sub 4} tetrahedra and SeO{sub 3} polyhedra are arranged into two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers in two cesium compounds, circular [Zn{sub 3}O{sub 10}]{sup 14-} chains and SeO{sub 3} linkers are formed in two-dimensional [Zn{sub 3}(SeO{sub 3}){sub 4}]{sup 2-} layers in Na{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4}. Close structural examinations suggest that the size of alkali metal is significant in determining the framework geometry as well as connection modes of transition metal cations. - Graphical abstract: Variable dimensions and frameworks were found in a series of quaternary zinc selenites, A{sub 2}Zn{sub 3}(SeO{sub 3}){sub 4} (A = Na, Rb and Cs). - Highlights: • Five novel quaternary zinc selenites are synthesized. • All the selenites with different structures contain polarizable d{sup 10} and lone pair cations. • The size of alkali metal cations is significant in determining the framework geometry.

  16. The synthesis of [2-3H2] taurine and [2-3H2] hypotaurine

    International Nuclear Information System (INIS)

    Fellman, J.H.

    1981-01-01

    The synthesis of [2- 3 H 2 ]-2-aminoethanesulfonate [2- 3 H]-taurine by the reduction of cyanomethanesulfonic acid with tritium gas is described. The conversion of [2- 3 H]-taurine and its 14 C and 35 S isotopic forms to 2-aminoethanesulfinate (hypotaurine) was accomplished by converting taurine to its corresponding sulfonyl chloride and reducing the latter with metallic zinc. (author)

  17. LiOH - H2O2 - H2O trinary system study for the selection of optimal conditions of lithium peroxide synthesis

    International Nuclear Information System (INIS)

    Nefedov, R A; Ferapontov, Yu A; Kozlova, N P

    2016-01-01

    Using solubility method the decay kinetics of peroxide products contained in liquid phase of LiOH - H 2 O 2 - H 2 O trinary system with 2 to 6% by wt hydrogen peroxide content in liquid phase in 21 to 33 °C temperature range has been studied. Conducted studies have allowed to determine temperature and concentration limits of solid phase existence of Li 2 O 2 ·H 2 O content, distinctness of which has been confirmed using chemical and qualitative X- ray phase analysis. Stabilizing effect of solid phase of Li 2 O 2 ·H 2 O content on hydrogen peroxide decay contained in liquid phase of LiOH - H 2 O 2 - H 2 O trinary system under conditions of experiments conducted has been shown. (paper)

  18. LiOH - H2O2 - H2O trinary system study for the selection of optimal conditions of lithium peroxide synthesis

    Science.gov (United States)

    Nefedov, R. A.; Ferapontov, Yu A.; Kozlova, N. P.

    2016-01-01

    Using solubility method the decay kinetics of peroxide products contained in liquid phase of LiOH - H2O2 - H2O trinary system with 2 to 6% by wt hydrogen peroxide content in liquid phase in 21 to 33 °C temperature range has been studied. Conducted studies have allowed to determine temperature and concentration limits of solid phase existence of Li2O2·H2O content, distinctness of which has been confirmed using chemical and qualitative X- ray phase analysis. Stabilizing effect of solid phase of Li2O2·H2O content on hydrogen peroxide decay contained in liquid phase of LiOH - H2O2 - H2O trinary system under conditions of experiments conducted has been shown.

  19. Hydrogenation/Deoxygenation (H/D Reaction of Furfural-Acetone Condensation Product using Ni/Al2O3-ZrO2 Catalyst

    Directory of Open Access Journals (Sweden)

    Adam Mahfud

    2016-08-01

    Full Text Available The catalytic hydrogenation/deoxygenation (H/D reaction was carried out using Ni/Al2O3-ZrO2 catalyst. The 10% (wt/wt of Ni were impregnated on Al2O3-ZrO2 (10NiAZ by wet impregnation method followed by calcination and reduction. X-Ray diffraction analysis showed that Nideposited on the surface, with specific surface areas (SBET was 48.616 m2/g. Catalyst performance were evaluated for H/D reaction over furfural-acetone condensation products, mixture of 2-(4-furyl-3-buten-2-on and 1,5-bis-(furan-2-yl-pentan-3-one. The reaction was carried out in a batch, performed at 150°C for 8 hours. The H/D reaction gave alkane derivatives C8 and C10 by hydrogenation process followed by ring opening of furan in 15.2% yield. While, oxygenated product C10-C13 were also detected in 17.2% yield. The increasing of pore volume of 10NiAZ might enhance catalyst activity over H/D reaction. The alkene C=C bond was easy to hydrogenated under this condition by the lower bond energy gap.

  20. Insulators containing CuCl4X22- (X=H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)22-

    DEFF Research Database (Denmark)

    García-Fernández, P.; García Lastra, Juan Maria; Trueba, A.

    2012-01-01

    The origin of the difference in structure between compounds containing CuCl4X22- (X=H2O, NH3) units is analyzed by means of first-principles calculations. While NH3-containing compounds display tetragonal symmetry, H2O-containing ones display an orthorhombic distortion at low temperature where...... the equatorial Cl- ions are no longer equivalent. Our simulations of optical and vibrational transitions show good agreement with all available experimental optical absorption and Raman data. As a salient feature, the value of the force constant for the B1g mode, K(B1g), driving the orthorhombic distortion......CuCl4(H2O)2 has a local origin....

  1. Crystal structure of RbCe(SeO4)2 · 5H2O

    International Nuclear Information System (INIS)

    Ovanesyan, S.M.; Iskhakova, L.D.; Trunov, V.K.

    1987-01-01

    RbTR(SeO 4 ) 2 x5H 2 O TR=La-Pr are synthesized. Crystal structure of RbCe(SeO 4 ) 2 x5H 2 O is studied. Monoclinic unit parameters are: a=7,200(2), b=8,723(1), c=19,258(6) A, Β=90,88(2), ρ (calc) =3,304 sp.gr. P2 1 /c. Within the structure the Ce nine vertex cages are united by Se(1)- and Se(2)-tetrahedrons in (Ce(SeO 4 ) 2 (H 2 O) 5 ) 2 ∞ n- layers. Some crystal structure regularities of the laminated MTR(EO 4 ) 2 xnH 2 O (M=NH 4 ,K,Rb,Cs; TR=La-Ln, E=S,Se) are considered

  2. Systems of Na/sup +/NO/sub 3/, Na/sub 2/SO/sub 4/, RbNO/sub 3/, Rb/sub 2/SO/sub 4/-H/sub 2/O and NaNO/sub 3/, Na/sub 2/SO/sub 4/, CsNO/sub 3/, Cs/sub 2/SO/sub 4/-H/sub 2/O at 25 and 75 deg C

    Energy Technology Data Exchange (ETDEWEB)

    Poletaev, I F; Krasnenkova, L V

    1975-08-01

    Quaternary Na/sup +/, Rb/sup +///NO/sub 3/-, SO/sub 4//sup 2 -/-H/sub 2/O and Nsub(+), Cs/sup +///NO/sub 3/-, SO/sub 4//sup 2 -/-H/sub 2/O mutual systems have been studied isothermally. The following six fields of crystallization have been revealed in these systems at 25 deg C: Cs/sub 2/SO/sub 4/, Na/sub 2/SO/sub 4/, Na/sub 2/SO/sub 4/x10H/sub 2/O, NaNO/sub 3/xNa/sub 2/SO/sub 4/x2H/sub 2/O, NaNO/sub 3/, and CsNO/sub 3/.

  3. Complexation in the system K2SeO4-UO2SeO4-H2O

    International Nuclear Information System (INIS)

    Serezhkina, L.B.; Kuchumova, N.V.; Serezhkin, V.N.

    1994-01-01

    Complexation in the system K 2 SeO 4 -UO 2 SeO 4 -H 2 O at 25 degrees C is studied by isothermal solubility. Congruently soluble K 2 UO 2 (SeO 4 ) 2 ·4H 2 O (I) and incongruently soluble K 2 (UO 2 ) 2 (SeO 4 ) 3 ·6H 2 O (II) are observed. The unit-cell constants of I and II are determined from an X-ray diffraction investigation. For I, a = 12,969, b = 11.588, c = 8.533 angstrom, Z = 4, space group Pmmb. For II, a = 23.36, b = 6.784, c = 13.699 angstrom, β = 104.42 degrees, Z = 4, space group P2/m, P2, or Pm. Complexes I and II are representatives of the crystal-chemical groups AB 2 2 M 1 and A 2 T 3 3 M 1 , respectively, of uranyl complexes

  4. Density study of the ternary mixture Mg(NO3)2-HNO3-H2O

    International Nuclear Information System (INIS)

    Jubin, R.T.; Marley, J.L.; Counce, R.M.

    1985-06-01

    Densities for the Mg(NO 3 ) 2 -HNO 3 -H 2 O system have been experimentally measured; more than 140 measurements were made covering ranges of 30 to 70 wt % Mg(NO 3 ) 2 , 0 to 40 wt % HNO 3 , and temperatures of 50 to 145 0 C. A mathematical model for the observed density relationships has been developed. 6 refs., 3 figs., 8 tabs

  5. Advanced oxidation of a reactive dyebath effluent: comparison of O3, H2O2/UV-C and TiO2/UV-A processes.

    Science.gov (United States)

    Alaton, Idil Arslan; Balcioglu, Isil Akmehmet; Bahnemann, Detlef W

    2002-03-01

    In the present study the treatment efficiency of different AOPs (O3/OH- H2O2/UV-C and TiO2/UV-A) were compared for the oxidation of simulated reactive dyebath effluent containing a mixture of monochlorotriazine type reactive dyes and various dye auxiliary chemicals at typical concentrations encountered in exhausted reactive dyebath liquors. A525 (color), UV280 (aromaticity) and TOC removal rates were assessed to screen the most appropriate oxidative process in terms of reactive dyebath effluent treatment. Special emphasis was laid on the effect of reaction pH and applied oxidant (O3, H2O2) dose on the observed reaction kinetics. It was established that the investigated AOPs were negatively affected by the Na2CO3 content (= 867 mg/L) which is always present at high concentrations in dychouse effluents since it is applied as a pH buffer and dye fixation agent during the reactive dyeing process. The ozonation reaction exhibited almost instantaneous decolorization kinetics and a reasonable TOC reduction rate. It appeared to be stable under the investigated advanced oxidation conditions and outranked the other studied AOPs based on the above mentioned criteria. Besides, the electrical energy requirements based on the EE/O parameter (the electrical energy required per order of pollutant removal in 1 m3 wastewater) was calculated for the homogenous AOPs in terms of decolorization kinetics. In view of the electrical energy efficiency, ozonation and H2O2/UV-C oxidation at the selected treatment conditions appear to be promising candidates for full-scale dyehouse effluent decolorization.

  6. Does residual H2O2 result in inhibitory effect on enhanced anaerobic digestion of sludge pretreated by microwave-H2O2 pretreatment process?

    Science.gov (United States)

    Liu, Jibao; Jia, Ruilai; Wang, Yawei; Wei, Yuansong; Zhang, Junya; Wang, Rui; Cai, Xing

    2017-04-01

    This study investigated the effects of residual H 2 O 2 on hydrolysis-acidification and methanogenesis stages of anaerobic digestion after microwave-H 2 O 2 (MW-H 2 O 2 ) pretreatment of waste activated sludge (WAS). Results showed that high sludge solubilization at 35-45 % was achieved after pretreatment, while large amounts of residual H 2 O 2 remained and refractory compounds were thus generated with high dosage of H 2 O 2 (0.6 g H 2 O 2 /g total solids (TS), 1.0 g H 2 O 2 /g TS) pretreatment. The residual H 2 O 2 not only inhibited hydrolysis-acidification stage mildly, such as hydrolase activity, but also had acute toxic effect on methanogens, resulting in long lag phase, low methane yield rate, and no increase of cumulative methane production during the 30-day BMP tests. When the low dosage of H 2 O 2 at 0.2 g H 2 O 2 /g TS was used in MW-H 2 O 2 pretreatment, sludge anaerobic digestion was significantly enhanced. The cumulative methane production increased by 29.02 %, but still with a lag phase of 1.0 day. With removing the residual H 2 O 2 by catalase, the initial lag phase of hydrolysis-acidification stage decreased from 1.0 to 0.5 day.

  7. Synthesis and crystal structure of Na6[(UO2)3O(OH)3(SeO4)2]2·10H2O

    International Nuclear Information System (INIS)

    Baeva, E.Eh.; Serezhkina, L.B.; Virovets, A.V.; Peresypkina, E.V.

    2006-01-01

    The complex Na 6 [(UO 2 ) 3 O(OH) 3 (SeO 4 ) 2 ] 2 ·10H 2 O (I) is synthesized and studied by monocrystal X-ray diffraction. The compound crystallizes in the orthorhombic crystal system with the unit cell parameters: a=14.2225(7) A, b=18.3601(7) A, c=16.5406(6) A, V=4319.2(3) A 3, Z=4, space group Cmcm, R 1 =0.0406. Compound I is found to be a representative of the crystal-chemical group A 3 M 3 M 3 2 T 2 3 (A=UO 2 2+ , M 3 =O 2- , M 2 =OH - , T 3 =SeO 4 2- ) of the uranyl complexes; it contains layer uranium-containing groups [(UO 2 ) 3 O(OH) 3 (SeO 4 ) 2 ] 3- . These layers are linked to form a three-dimensional cage through bonds formed by the sodium atoms with the oxygen atoms of the uranyl ions and SeO 4 groups that belong to different layers [ru

  8. Soft template synthesis of mesoporous Co3O4/RuO2.xH2O composites for electrochemical capacitors

    International Nuclear Information System (INIS)

    Liu Yang; Zhao Weiwei; Zhang Xiaogang

    2008-01-01

    Co 3 O 4 /RuO 2 .xH 2 O composites with various Ru content (molar content of Ru = 5%, 10%, 20%, 50%) were synthesized by one-step co-precipitation method. The precursors were prepared via adjusting pH of the mixed aqueous solutions of Co(NO 3 ) 2 .6H 2 O and RuCl 3 .0.5H 2 O by using Pluronic123 as a soft template. For the composite with molar ratio of Co:Ru = 1:1 annealed at 200 deg. C, Brunauer-Emmet-Teller (BET) results indicated that the composite showed mesoporous structure, and the specific surface area of the composite was as high as 107 m 2 g -1 . The electrochemical performances of these composites were measured in 1 M KOH electrolyte. Compared with the composite prepared without template, the composite with P123 exhibited a higher specific capacitance. When the molar content of Ru was rising, the specific capacitance of the composites increased significantly. It was also observed that the crystalline structures as well as the electrochemical activities were strongly dependent on the annealing temperature. A capacitance of 642 F/g was obtained for the composite (Co:Ru = 1:1) annealed at 150 deg. C. Meanwhile, the composites also exhibited good cycle stability. Besides, the morphologies and textural characteristic of the samples were also investigated by X-ray diffraction (XRD), transmission electron microscopy (TEM)

  9. Felix Spectroscopy of Likely Astronomical Molecular Ions: HC_3O^+, C_2H_3CNH^+, and C_2H_5CNH^+

    Science.gov (United States)

    Thorwirth, Sven; Asvany, Oskar; Brünken, Sandra; Jusko, Pavol; Schlemmer, Stephan; Martin-Drumel, Marie-Aline; McCarthy, Michael C.

    2017-06-01

    Infrared signatures of three molecular ions of relevance to the interstellar medium and planetary atmospheres have been detected at the Free Electron Laser for Infrared eXperiments, FELIX, at Radboud University (Nijmegen, The Netherlands) in combination with the 4K FELion 22-pole ion trap facility. Mid-infrared vibrational modes of protonated tricarbon monoxide, HC_3O^+, protonated vinyl cyanide, C_2H_3CNH^+, and protonated ethyl cyanide, C_2H_5CNH^+, were detected using resonant photodissociation of the respective Ne-complexes by monitoring the depletion of their cluster mass signal as a function of wavenumber. The infrared fingerprints compare very favorably with results from high-level quantum-chemical calculations performed at the CCSD(T) level of theory.

  10. Relación entre daño mitocondrial y producción de H2O2 en embriones bovinos producidos in vitro con alto y bajo potencial de desarrollo

    Directory of Open Access Journals (Sweden)

    Marlene Jiménez

    2001-04-01

    Full Text Available

    Los embriones producidos in vitro (EPIV presentan bloqueo en el
    desarrollo en el momento de la activación del genoma (8-16 células en bovinos, limitando la producción de blastocitos (35%. Este fenómeno ha sido relacionado con la producción de Especies Reactivas de Oxígeno (ERO. Entre las fuentes de ERO se han descrito altas tensiones de oxígeno, exposición a la luz y alteración del metabolismo oxidativo (1. Los EPIV con baja competencia para superar el bloqueo presentan fallas en la funcionalidad mitocondrial (1 y nucleolar, exhibiendo un retardo en su tasa de clivaje (2. Algunos autores han relacionado el tiempo al primer clivaje con la cantidad relativa de ciertos
    transcriptos, como Glutatión (2, un limpiador de ERO, sugiriendo que los embriones incompetentes presentan fallas  transcripcionales que les impiden defenderse contra las ERO producidas en cultivo, quizás manteniendo niveles elevados de H2O2 lo que los hace más susceptibles al daño celular.
    Hasta el presente no se ha efectuado un estudio de cinética de producción de ERO, en EPIV bovinos con alta y baja competencia durante el desarrollo temprano, ni se ha logrado esclarecer el papel de la mitocondria en la generación de ERO (como fuente o como blanco.
    Los objetivos de este estudio son determinar la cinética de producción de H2O2 en embriones con alta y baja competencia para superar el bloqueo y la relación de éstos con procesos de daño mitocondrial y mortalidad embrionaria.

     

     

  11. Determination and modeling for the solubility of Na_2WO_4·2H_2O and Na_2MoO_4·2H_2O in the (Na"+ + MoO_4"2"− + WO_4"2"− + SO_4"2"− + H_2O) system

    International Nuclear Information System (INIS)

    Ning, Pengge; Xu, Weifeng; Cao, Hongbin; Xu, Hongbin

    2016-01-01

    Highlights: • The solubility of Na_2MoO_4·2H_2O and Na_2WO_4·2H_2O in Na_2MoO_4–Na_2WO_4–Na_2SO_4–H_2O were performed. • The solubility of sodium tungstate dihydrate in Na_2WO_4–Na_2SO_4–H_2O was determined. • The new model was established via regressing the published and the determined data. • The Pitzer parameter and the solubility product constant of the salt in solution were calculated. • The model was used to estimate the solubility of the sodium molybdate and sodium tungstate. - Abstract: The solubility of sodium tungstate dihydrate and sodium molybdate dihydrate in the (Na_2MoO_4 + Na_2WO_4 + Na_2SO_4 + H_2O) system was studied using experimental and calculated methods. The osmotic coefficient of sodium tungstate was fitted to calculate the thermodynamics parameters of (Na_2WO_4 + H_2O) system. The solubility of sodium tungstate dihydrate was determined using the dynamic method in Na_2WO_4–Na_2SO_4–H_2O to establish the new model which can provide an estimate the solubility of sodium tungstate dihydrate in various conditions, combined with the data published, the solubility of sodium tungstate dihydrate and the sodium molybdate dihydrate in quaternary system of (Na_2MoO_4 + Na_2WO_4 + Na_2SO_4 + H_2O) was estimated using the parameters of the two ternary systems of (Na_2WO_4 + Na_2SO_4 + H_2O) and (Na_2MoO_4 + Na_2SO_4 + H_2O). The results show that the AARD is always small and the calculated value is basically consistent with the experimental values for the system studied.

  12. The responses of the four main substitution mechanisms of H in olivine to H2O activity at 1050 °C and 3 GPa

    Science.gov (United States)

    Tollan, Peter M. E.; Smith, Rachel; O'Neill, Hugh St. C.; Hermann, Jörg

    2017-12-01

    The water solubility in olivine ({C}_{{H}_2O}) has been investigated at 1050 °C and 3 GPa as a function of water activity ({a}_{{H}_2O}) at subsolidus conditions in the piston-cylinder apparatus, with {a}_{{H}_2O} varied using H2O-NaCl fluids. Four sets of experiments were conducted to constrain the effect of {a}_{{H}_2O} on the four main substitution mechanisms. The experiments were designed to grow olivine in situ and thus achieve global equilibrium (G-type), as opposed to hydroxylating olivine with a pre-existing point-defect structure and impurity content (M-type). Olivine grains from the experiments were analysed with polarised and unpolarised FTIR spectroscopy, and where necessary, the spectra have been deconvoluted to quantify the contribution of each substitution mechanism. Olivine buffered with magnesiowüstite produced absorbance bands at high wavenumbers ranging from 3566 to 3612 cm-1. About 50% of the total absorbance was found parallel to the a-axis, 30% parallel to the b-axis and 20% parallel to the c-axis. The total absorbance and hence water concentration in olivine follows the relationship of {C}_{{H}_2O}∝ {a_{{H}_2O}}^2 , indicating that the investigated defect must involve four H atoms substituting for one Si atom (labelled as [Si]). Forsterite buffered with enstatite produced an absorbance band exclusively aligned parallel the c-axis at 3160 cm-1. The band position, polarisation and observed {C}_{{H}_2O}∝ {a}_{{H}_2O} are consistent with two H substituting for one Mg (labelled as [Mg]). Ti-doped, enstatite-buffered olivine displays absorption bands, and polarisation typical of Ti-clinohumite point defects where two H on the Si-site are charge-balanced by one Ti on a Mg-site (labelled as [Ti]). This is further supported by {C}_{{H}_2O}∝ {a}_{{H}_2O} and a 1:1 relationship of molar H2O and TiO2 in these experiments. Sc-doped, enstatite-buffered experiments display a main absorption band at 3355 cm-1 with {C}_{{H}_2O}∝ {a_{{H}_2O}}^{0

  13. The Formation and Spatiotemporal Progress of the pH Wave Induced by the Temperature Gradient in the Thin-Layer H2O2-Na2S2O3-H2SO4-CuSO4 Dynamical System.

    Science.gov (United States)

    Jędrusiak, Mikołaj; Orlik, Marek

    2016-03-31

    The H2O2-S2O3(2-)-H(+)-Cu(2+) dynamical system exhibits sustained oscillations under flow conditions but reveals only a single initial peak of the indicator electrode potential and pH variation under batch isothermal conditions. Thus, in the latter case, there is no possibility of the coupling of the oscillations and diffusion which could lead to formation of sustained spatiotemporal patterns in this process. However, in the inhomogeneous temperature field, due to dependence of the local reaction kinetics on temperature, spatial inhomogeneities of pH distribution can develop which, in the presence of an appropriate indicator, thymol blue, manifest themselves as the color front traveling along the quasi-one-dimensional reactor. In this work, we describe the experimental conditions under which the above-mentioned phenomena can be observed and present their numerical model based on thermokinetic coupling and spatial coordinate introduced to earlier isothermal homogeneous kinetic mechanism.

  14. Synthesis and vibrational spectra of cooper(II) and erbium(III) complexes with 2-diazo[2'-(oxymethyldiphenylphosphinyl)phenyl]-4-tert-butylphenol (HL) - [CuL22H2O and Er(NO3)3·2HL·2H2O. Crystal structure of [CuL22H2O

    International Nuclear Information System (INIS)

    Tsivadze, A.Yu.; Minacheva, L.Kh.; Ivanova, I.S.; Pyatova, E.N.; Sergienko, V.S.; Baulin, V.E.

    2008-01-01

    Paper describes synthesis of CuL 2 ·2H 2 O (I) complex cupric salt and of Er(NO 3 ) 3 ·2HL·2H 2 O (II) erbium nitrate complex (HL=2-diazo-[2'(oxymethyl-diphenyl-phosphinyl)phenyl]-4-tert-butylphenol). One interprets the fundamental frequencies within the IR-spectra of (I) and (II) compounds. One has performed X-ray diffraction analysis of I compound. The crystals are monoclinic ones, a=15.157(3), b=17.080(2), c=22.451(9) A, β=106.09(3) Deg, V=5584(3) A 3 , Z=4, C2/c sp.gr., R=0.0546 as to 1152 reflections with I>2σ(I). The copper atom coordination polyhedron (C 2 symmetry) may be described as a symmetrically-prolonged square bipyramid (4+2). Cu polyhedron central square is formed by substituted phenol oxygen atom and by one of diazo-group nitrogen atoms of either of two deprotonated ligands, namely: L - (Cu-N 1.969(6), Cu-O 1.899(5) A). The angles between lying opposite O and N atoms constitute 157.6 Deg, while the rest equatorial angles range within 90.6 Deg-95.9 Deg. The axial positions are occupied by O(2) and O(2A) anisole atoms (Cu-O 2.737(6) A, O(2)Cu(1)O(2A) angle constitutes 132.3 Deg). Within crystal I the complex molecules and the crystallization molecules of water are combined by by the hydrogen bond system. According to the IR-spectra data, within complex II in contrast to compound I erbium atom coordination by HL ligand involves oxygen phosphoryl atom [ru

  15. Hydrothermal synthesis of 4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb) phosphors: Morphology-tunable and luminescence properties

    Science.gov (United States)

    Cao, Shiwei; Jiao, Yang; Han, Weifang; Ge, Chunhua; Song, Bo; Wang, Jie; Zhang, Xiangdong

    2018-02-01

    4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb) phosphors with different morphologies have been successfully synthesized via one-step hydrothermal method through regulating the molar amount of Eu3 + and Tb3 +. Comprehensive scanning electron microscopy (SEM), X-ray diffraction (XRD) Fourier transform infrared spectrum (FT-IR) and inductively coupled plasma atomic emission spectrometer (ICP-AES) characterizations all confirm that obtained products are 4ZnO·B2O3·H2O:Ln3 + (Ln = Eu, Tb). The experimental results displayed that the morphology and photoluminescence of compounds is regularly changed with increased the molar amount of rare earth ions. For the Eu3 +-doped, Tb3 +-doped and Eu3 +/Tb3 + co-doped 4ZnO·B2O3·H2O phosphors of morphologies, the rod-like structures gradually changed to flower-like structures, fine wire-like structure and hybrid structure, respectively. To their photoluminescence, the Eu3 + shows a red emission (615 nm); the Tb3 + shows a green emission (545 nm); for the Eu3 +/Tb3 + co-doped 4ZnO·B2O3·H2O phosphors, a combination of blue (5d-4f of Eu2 +), green (5D4-7F5 of Tb3 +) and red (5D0-7F2 of Eu3 +) emissions emerges to achieve white emission. In addition, the energy transfer among Eu3 +, Eu2 + and Tb3 + ions was also discussed.

  16. Water Ice Radiolytic O2, H2, and H2O2 Yields for Any Projectile Species, Energy, or Temperature: A Model for Icy Astrophysical Bodies

    Science.gov (United States)

    Teolis, B. D.; Plainaki, C.; Cassidy, T. A.; Raut, U.

    2017-10-01

    O2, H2, and H2O2 radiolysis from water ice is pervasive on icy astrophysical bodies, but the lack of a self-consistent, quantitative model of the yields of these water products versus irradiation projectile species and energy has been an obstacle to estimating the radiolytic oxidant sources to the surfaces and exospheres of these objects. A major challenge is the wide variation of O2 radiolysis yields between laboratory experiments, ranging over 4 orders of magnitude from 5 × 10-7 to 5 × 10-3 molecules/eV for different particles and energies. We revisit decades of laboratory data to solve this long-standing puzzle, finding an inverse projectile range dependence in the O2 yields, due to preferential O2 formation from an 30 Å thick oxygenated surface layer. Highly penetrating projectile ions and electrons with ranges ≳30 Å are therefore less efficient at producing O2 than slow/heavy ions and low-energy electrons (≲ 400 eV) which deposit most energy near the surface. Unlike O2, the H2O2 yields from penetrating projectiles fall within a comparatively narrow range of (0.1-6) × 10-3 molecules/eV and do not depend on range, suggesting that H2O2 forms deep in the ice uniformly along the projectile track, e.g., by reactions of OH radicals. We develop an analytical model for O2, H2, and H2O2 yields from pure water ice for electrons and singly charged ions of any mass and energy and apply the model to estimate possible O2 source rates on several icy satellites. The yields are upper limits for icy bodies on which surface impurities may be present.

  17. The effect of CO2, H2O and SO2 on the kinetics of NO reduction by CH4 over La2O3

    International Nuclear Information System (INIS)

    Toops, Todd J.; Walters, Arden B.; Vannice, M.A.

    2002-01-01

    The effect of CO 2 , H 2 O and SO 2 on the kinetics of NO reduction by CH 4 over unsupported La 2 O 3 has been examined between 773 and 973K in the presence of O 2 in the feed. La 2 O 3 can maintain a stable, high specific activity (mol/(sm 2 )) for NO reduction with high concentrations of CO 2 and H 2 O in the feed; however, either of these two products reversibly inhibits the activity by about one-half in the presence of excess O 2 . The catalyst is poisoned by SO 2 at these temperatures and an oxysulfate phase is formed, but partial regeneration can be achieved at 1023K. CO 2 in the feed causes the formation of lanthanum oxycarbonate, which reverts to La 2 O 3 when CO 2 is removed, but no bulk La oxyhydroxide is detected after quenching with H 2 O in the feed. The influence of CO 2 and H 2 O on kinetic behavior can be described by assuming they compete with reactants for adsorption on surface sites, including them in the site balance equation, and using the rate expression proposed previously for NO reduction by CH 4 in excess O 2 . With O 2 in the feed, integral conversions of CH 4 and O 2 frequently occurred due to the direct combustion of CH 4 by O 2 , although NO conversions remained differential; thus, an integral reactor model was chosen to analyze the data which utilized a recently determined rate equation for CH 4 combustion on La 2 O 3 in conjunction with a previously proposed model for NO reduction by CH 4 . The following rate expression described the rate of N 2 formation: N 2 T = ' NO P NO P CH 4 P O 2 0.5 / 1 + K NO P NO + K CH 4 P CH 4 + K O 2 0.5 P O 2 0.5 + K CO 2 P CO 2 + K H 2 O P H 2 O 2 . It gave a good fit to the experimental rate data for NO reduction, as well as providing enthalpies and entropies of adsorption obtained from the fitting parameters that demonstrated thermodynamic consistency and were similar to previous values. The heats of adsorption were altered somewhat when either CO 2 or H 2 O was added to the feed, and the following

  18. One-pot synthesis of porphyrin functionalized γ-Fe{sub 2}O{sub 3} nanocomposites as peroxidase mimics for H{sub 2}O{sub 2} and glucose detection

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qingyun, E-mail: qyliu@sdust.edu.cn; Zhang, Leyou; Li, Hui; Jia, Qingyan; Jiang, Yanling; Yang, Yanting; Zhu, Renren

    2015-10-01

    Meso-tetrakis(4-carboxyphenyl)-porphyrin-functionalized γ-Fe{sub 2}O{sub 3} nanoparticles (H{sub 2}TCPP-γ-Fe{sub 2}O{sub 3}) were successfully prepared by one-pot method under hydrothermal conditions and were found to possess intrinsic peroxidase-like activity. The H{sub 2}TCPP-γ-Fe{sub 2}O{sub 3} nanocomposites can catalytically oxidize peroxidase substrate 3,3′,5,5′-tetramethylbenzidine (TMB) in the presence of H{sub 2}O{sub 2} to produce a blue color reaction, which can be easily observed by the naked eye. Furthermore, kinetic studies indicate that the H{sub 2}TCPP-γ-Fe{sub 2}O{sub 3} nanocomposites have an even higher affinity to TMB than that of the natural enzyme, horseradish peroxidase (HRP). On the basis of the high activity, the reaction provides a simple, sensitive and selective method for colorimetric detection of H{sub 2}O{sub 2} over a range of 10–100 μM with a minimum detection limit of 1.73 μM. Moreover, H{sub 2}TCPP-γ-Fe{sub 2}O{sub 3}/glucose oxidase (GOx)/TMB system provides a novel colorimetric sensor for glucose and shows good response toward glucose detection over a range of 5–25 μM with a minimum detection limit of 2.54 μM. The results indicated that it is a simple, cheap, convenient, highly selective, sensitive and easy handling colorimetric assay. Results of a fluorescent probe suggest that the catalase-mimic activity of the H{sub 2}TCPP-γ-Fe{sub 2}O{sub 3} nanocomposites effectively catalyze the decomposition of H{sub 2}O{sub 2} into H{sub 2}O and O{sub 2}. - Graphical abstract: 5,10,15,20-Tetrakis(4-carboxyl phenyl)-porphyrin (H{sub 2}TCPP)-γ-Fe{sub 2}O{sub 3} nanocomposites were demonstrated to possess intrinsic peroxidase-like activity and showed a higher catalytic activity, compared to that of γ-Fe{sub 2}O{sub 3} nanoparticles alone. - Highlights: • Porphyrin-functionalized γ-Fe{sub 2}O{sub 3} nanoparticles were prepared by one-pot method. • The porphyrin-γ-Fe{sub 2}O{sub 3} nanocomposites were found to possess

  19. The reactions of SO3 with HO2 radical and H2O...HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4.

    Science.gov (United States)

    Gonzalez, Javier; Torrent-Sucarrat, Miquel; Anglada, Josep M

    2010-03-07

    The influence of a single water molecule on the gas-phase reactivity of the HO(2) radical has been investigated by studying the reactions of SO(3) with the HO(2) radical and with the H(2)O...HO(2) radical complex. The naked reaction leads to the formation of the HSO(5) radical, with a computed binding energy of 13.81 kcal mol(-1). The reaction with the H(2)O...HO(2) radical complex can give two different products, namely (a) HSO(5) + H(2)O, which has a binding energy that is computed to be 4.76 kcal mol(-1) more stable than the SO(3) + H(2)O...HO(2) reactants (Delta(E + ZPE) at 0K) and an estimated branching ratio of about 34% at 298K and (b) sulfuric acid and the hydroperoxyl radical, which is computed to be 10.51 kcal mol(-1) below the energy of the reactants (Delta(E + ZPE) at 0K), with an estimated branching ratio of about 66% at 298K. The fact that one of the products is H(2)SO(4) may have relevance in the chemistry of the atmosphere. Interestingly, the water molecule acts as a catalyst, [as it occurs in (a)] or as a reactant [as it occurs in (b)]. For a sake of completeness we have also calculated the anharmonic vibrational frequencies for HO(2), HSO(5), the HSO(5)...H(2)O hydrogen bonded complex, H(2)SO(4), and two H(2)SO(4)...H(2)O complexes, in order to help with the possible experimental identification of some of these species.

  20. Abscisic Acid-Induced H2O2 Accumulation Enhances Antioxidant Capacity in Pumpkin-Grafted Cucumber Leaves under Ca(NO3)2 Stress

    Science.gov (United States)

    Shu, Sheng; Gao, Pan; Li, Lin; Yuan, Yinghui; Sun, Jin; Guo, Shirong

    2016-01-01

    With the aim to clarifying the role of the ABA/H2O2 signaling cascade in the regulating the antioxidant capacity of grafted cucumber plants in response to Ca(NO3)2 stress, we investigated the relationship between ABA-mediated H2O2 production and the activities of antioxidant enzymes in the leaves of pumpkin-grafted cucumber seedlings. The results showed that both ABA and H2O2 were detected in pumpkin-grafted cucumber seedlings in response to Ca(NO3)2 treatment within 0.5 h in the leaves and peaked at 3 and 6 h after Ca(NO3)2 treatment, respectively, compared to the levels under control conditions. The activities of superoxide dismutase (SOD), ascorbate peroxidase (APX), and peroxidase (POD) in pumpkin-grafted cucumber leaves gradually increased over time and peaked at 12 h of Ca(NO3)2 stress. Furthermore, in the leaves of pumpkin-grafted cucumber seedlings, the H2O2 generation, the antioxidant enzyme activities and the expression of SOD, POD and cAPX were strongly blocked by an inhibitor of ABA under Ca(NO3)2 stress, but this effect was eliminated by the addition of exogenous ABA. Moreover, the activities and gene expressions of these antioxidant enzymes in pumpkin-grafted leaves were almost inhibited under Ca(NO3)2 stress by pretreatment with ROS scavengers. These results suggest that the pumpkin grafting-induced ABA accumulation mediated H2O2 generation, resulting in the induction of antioxidant defense systems in leaves exposed to Ca(NO3)2 stress in the ABA/H2O2 signaling pathway. PMID:27746808

  1. Apparent molar volumes for dilute solutions of NaClO4 and [Co(en) 3](ClO4)3 in D2O and H2O at 278-318 K

    International Nuclear Information System (INIS)

    Bottomley, G.A.; Glossop, L.G.

    1981-01-01

    Apparent molar volumes for dilute solutions of NaClO 4 and [Co(en) 3 ](ClO 4 ) 3 in D 2 O and H 2 O were measured by using a dilatometry technique at 278, 298 and 318K. Comparison of limiting slopes with the Debye-Huckel predictions from the dielectric constant and compressibility of H 2 O and D 2 O is complicated by ion pairing. The apparent molar volumes for NaClO 4 were less in D 2 O than in H 2 O. The complex [Co(en) 3 ](ClO 4 ) 3 when studied in D 2 O had its amine protons exchanged by deuterium; this did not allow a direct comparison of the apparent molar volumes of the protonated complex in each solvent system, but revealed a large isotope effect. The apparent molar volumes of the [Co(en) 3 ](ClO 4 ) 3 showed a much larger temperature dependence than that of NaClO 4

  2. X-ray-induced dissociation of H.sub.2O and formation of an O.sub.2-H.sub.2 alloy at high pressure

    Science.gov (United States)

    Mao, Ho-kwang [Washington, DC; Mao, Wendy L [Washington, DC

    2011-11-29

    A novel molecular alloy of O.sub.2 and H.sub.2 and a method of producing such a molecular alloy are provided. When subjected to high pressure and extensive x-radiation, H.sub.2O molecules cleaved, forming O--O and H--H bonds. In the method of the present invention, the O and H framework in ice VII was converted into a molecular alloy of O.sub.2 and H.sub.2. X-ray diffraction, x-ray Raman scattering, and optical Raman spectroscopy demonstrate that this crystalline solid differs from previously known phases.

  3. High resolution spectroscopy of the Martian atmosphere - Study of seasonal variations of CO, O3, H2O, and T on the north polar cap and a search for SO2, H2O2, and H2CO

    Science.gov (United States)

    Krasnopolsky, V. A.; Chakrabarti, S.; Larson, H.; Sandel, B. R.

    1992-01-01

    An overview is presented of an observational campaign which will measure (1) the seasonal variations of the CO mixing ratio on the Martian polar cap due to accumulation and depletion of CO during the condensation and evaporation of CO2, as well as (2) the early spring ozone and water vapor of the Martian north polar cap, and (3) the presence of H2CO, H2O2, and SO2. The lines of these compounds will be measured by a combined 4-m telescope and Fourier-transform spectrometer 27097.

  4. Hydrothermal synthesis and crystal structure of a new molybdenum oxide compound with manganese-o-phen subunit: [Mn(o-phen)(H2O)MoO4]·H2O (o-phen=o-phenanthroline)

    International Nuclear Information System (INIS)

    Zhang Quanzheng; Lu Canzhong; Yang Wenbin; Chen Shumei; Yu Yaqin; He Xiang; Yan Ying; Liu Jiuhui; Xu Xinjiang; Xia Changkun; Wu Xiaoyuan; Chen Lijuan

    2004-01-01

    A new one-dimensional molybdenum oxide compound with manganese-o-phen subunit: [Mn(o-phen)(H 2 O)MoO 4 ]·H 2 O (1) (o-phen=o-phenanthroline) was synthesized by the hydrothermal reaction of Na 2 MoO 4 ·2H 2 O, MnSO 4 ·H 2 O, oxalic acid, o-phenanthroline (o-phen) and water. Its structure was determined by elemental analyses, ESR spectrum, TG analysis, IR spectrum and single-crystal X-ray diffraction. Compound 1 crystallizes in triclinic system, space group P-1 with a=7.0401(2) A, b=10.4498(2) A, c=10.5720(2) A, α=73.26(7) deg., β=83.34(8) deg., γ=77.33(9) deg., V=725.5089(0) A 3 , Z=2, and R 1 =0.0322 for 2337 observed reflections. Compound 1 exhibits one-dimensional chain structure. The chains are linked up via hydrogen bonding to 2D layers, which are further assembled through π-π stacking interactions to a 3D supermolecular structure

  5. Thermal spreading of MoO3 in H-ZY

    International Nuclear Information System (INIS)

    Mosqueira, L.; Angeles-Chavez, C.; Torres-Garcia, E.

    2011-01-01

    Research highlights: → Molybdenum oxo-species were formed during thermally driven migration on H-ZY. → Oxo-species were identified according to the edge energy (E g ) values of bulk molybdenum oxide reference compounds. → The migration occurred via MoO 2 (OH) 2 species leading first to (MoO 4 ) 2- and (Mo 2 O 7 ) 2- formation, and finally of (Mo 7 O 24 ) 6- . - Abstract: This work provides a structural, optical and kinetics approach to the molybdenum oxo-species formed during thermally driven migration on H-ZY starting from mechanical mixtures with MoO 3 . The samples were characterized as a function of time of treatment by UV-vis diffuse reflectance, X-ray diffraction, N 2 adsorption and scanning transmission electron microscopy (STEM). Local analysis of elemental compositions obtained from linear scan of characteristic X-ray signal show a direct evidence of molybdenum presence into the zeolite crystals. Ultraviolet absorption spectra were used to determine both the kinetics of the spreading and the speciation of MoO x in the H-ZY. Besides MoO 3 , three surface molybdenum oxo-species were identified according to the edge energy (E g ) values of bulk molybdenum oxide reference compounds. This study shows that the tetrahedral species prevailed on H-ZY. This is consistent with limitations in the migration and growth of MoO x in the channel structure of the zeolite. Kinetic study suggest that migration of MoO x in the H-ZY at low temperature (ca. 723 K) occurs across the formation and diffusion of hydrated species such as MoO 2 (OH) 2 , which interact with the zeolite and form monomeric and dimeric structures (like (MoO 4 ) 2- and (Mo 2 O 7 ) 2- ). Migration of MoO x species in the H-ZY studied is significant even at 723 K and after very short periods of treatment (<5 min).

  6. The first 3D malonate bridged copper [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: Structure, properties and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Seguatni, A., E-mail: seguatni@gmail.com [LBPC-INSERM U 698, Institut Galilee, Universite Paris XIII, 99, avenue J. B. Clement 93430, Villetaneuse (France); Fakhfakh, M. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada); Smiri, L.S. [Unite de recherche UR 12-30, Synthese et Structure de Materiaux Inorganiques, Faculte des Sciences de Bizerte, 7021 Zarzouna (Tunisia); Gressier, P.; Boucher, F. [Institut des Materiaux Jean Rouxel, Universite de Nantes, CNRS, 2 rue de la Houssiniere, BP 32229, 44322 Nantes Cedex 3 (France); Jouini, N. [Departement de Chimie, Universite du Quebec a Montreal, C.P. 8888, Succ. Centre-ville, Montreal, Que., H3C 3P8 (Canada)

    2012-03-15

    A new inorganic-organic compound [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O] ([Cumal]) was hydrothermally synthesized and characterized by IR spectroscopy, thermal analysis and single crystal X-ray diffraction. [Cumal] is the first three-dimensional compound existing in the system Cu(II)-malonic acid-H{sub 2}O. Its framework is built up through carboxyl bridged copper where CuO{sub 6} octahedra are elongated with an almost D{sub 4h} symmetry (4+2) due to the Jahn-Teller effect. The magnetic properties were studied by measuring its magnetic susceptibility in the temperature range of 2-300 K indicating the existence of weak ferromagnetic interactions. The electronic structure of [Cumal] was calculated within the density functional theory (DFT) framework. Structural features are well reproduced using DFT structural optimizations and the optical spectra, calculated within the dielectric formalism, explain very well the light blue colour of the compound. It is shown that a GGA+U approach with a U{sub eff} value of about 6 eV is necessary for a better correlation with the experiment. - Graphical abstract: [Cu(O{sub 2}C-CH{sub 2}-CO{sub 2}H){sub 2}{center_dot}2H{sub 2}O]: the first 3D hybrid organic-inorganic compound built up carboxyl groups. The network presents a diamond-like structure achieved via carboxyl. Highlights: Black-Right-Pointing-Pointer A new organic-inorganic material with an unprecedented topology is synthesized. Black-Right-Pointing-Pointer Crystallographic structure is determined using single crystal X-ray diffraction. Black-Right-Pointing-Pointer Electronic structure is obtained from DFT, GGA+U calculation. Black-Right-Pointing-Pointer Framework can be described as formed from CuC{sub 4} tetrahedron sharing four corners. Black-Right-Pointing-Pointer This structure can be classified as an extended diamond structure.

  7. Thermodynamic modeling of neptunium(V) solubility in concentrated Na-CO3-HCO3-Cl-ClO4-H-OH-H2O systems

    International Nuclear Information System (INIS)

    Novak, C.F.; Roberts, K.E.

    1994-01-01

    Safety assessments of nuclear waste repositories often require estimation of actinide solubilities as a function of groundwater composition. Although considerable amount of research has been done on the solubility and speciation of actinides, relatively little has been done to unify these data into a model applicable to concentrate brines. Numerous authors report data on the aqueous chemical properties of Np(V) in NaClO 4 , Na 2 CO 3 , and NaCl media, but a consistent thermodynamic model for predicting these properties is not available. To meet this need, a model was developed to describe the solubility of Np(V) in Na-Cl-ClO 4 -CO 3 aqueous systems, based on the Pitzer activity coefficient formalism for concentrated electrolytes. Hydrolysis and/or carbonate complexation are the dominant aqueous reactions with neptunyl in these systems. Literature data for neptunyl extraction and solubility, and solubility data that the authors developed, are used to parameterize an integrated model for Np(V) solubility in the Np(V)-Na-CO 3 -HCO 3 -Cl-ClO 4 -H-OH-H 2 O system. The resulting model is tested against additional solubility data, and compared with Np(V) solubility experiments in complex synthetic brines

  8. Generation of H{sub 2} and CO by solar thermochemical splitting of H{sub 2}O and CO{sub 2} by employing metal oxides

    Energy Technology Data Exchange (ETDEWEB)

    Rao, C.N.R., E-mail: cnrrao@jncasr.ac.in; Dey, Sunita

    2016-10-15

    Generation of H{sub 2} and CO by splitting H{sub 2}O and CO{sub 2} respectively constitutes an important aspect of the present-day concerns with energy and environment. The solar thermochemical route making use of metal oxides is a viable means of accomplishing these reduction reactions. The method essentially involves reducing a metal oxide by heating and passing H{sub 2}O or CO{sub 2} over the nonstoichiometric oxide to cause reverse oxidation by abstracting oxygen from H{sub 2}O or CO{sub 2}. While ceria, perovskites and other oxides have been investigated for this purpose, recent studies have demonstrated the superior performance of perovskites of the type Ln{sub 1−x}A{sub x}Mn{sub 1−y}M{sub y}O{sub 3} (Ln=rare earth, A=alkaline earth, M=various +2 and +3 metal ions), in the thermochemical generation of H{sub 2} and CO. We present the important results obtained hitherto to point out how the alkaine earth and the Ln ions, specially the radius of the latter, determine the performance of the perovskites. The encouraging results obtained are exemplefied by Y{sub 0.5}Sr{sub 0.5}MnO{sub 3} which releases 483 µmol/g of O{sub 2} at 1673 K and produces 757 µmol/g of CO from CO{sub 2} at 1173 K. The production of H{sub 2} from H{sub 2}O is also quite appreciable. Modification of the B site ion of the perovskite also affects the performance. In addition to perovskites, we present the generation of H{sub 2} based on the Mn{sub 3}O{sub 4}/NaMnO{sub 2} cycle briefly. - Graphical abstract: Ln{sub 0.5}A{sub 0.5}Mn{sub 1−x}M{sub x}O{sub 3} (Ln=lanthanide; A=Ca, Sr; M=Al, Ga, Sc, Mg, Cr, Fe, Co) perovskites are employed for the two step thermochemical splitting of CO{sub 2} and H{sub 2}O for the generation of CO and H{sub 2}. - Highlights: • Perovskite oxides based on Mn are ideal for the two-step thermochemical splitting of CO{sub 2} and H{sub 2}O. • In Ln{sub 1−x}A{sub x}MnO{sub 3} perovskite (Ln=rare earth, A=alkaline earth) both Ln and A ions play major roles

  9. Melatonin partially protects 661W cells from H2O2-induced death by inhibiting Fas/FasL-caspase-3.

    Science.gov (United States)

    Sánchez-Bretaño, Aída; Baba, Kenkichi; Janjua, Uzair; Piano, Ilaria; Gargini, Claudia; Tosini, Gianluca

    2017-01-01

    Previous studies have shown that melatonin (MEL) signaling is involved in the modulation of photoreceptor viability during aging. Recent work by our laboratory suggested that MEL may protect cones by modulating the Fas/FasL-caspase-3 pathway. In this study, we first investigated the presence of MEL receptors (MT 1 and MT 2 ) in 661W cells, then whether MEL can prevent H 2 O 2 -induced cell death, and last, through which pathway MEL confers protection. The mRNA and proteins of the MEL receptors were detected with quantitative PCR (q-PCR) and immunocytochemistry, respectively. To test the protective effect of MEL, 661W cells were treated with H 2 O 2 for 2 h in the presence or absence of MEL, a MEL agonist, and an antagonist. To study the pathways involved in H 2 O 2 -mediated cell death, a Fas/FasL antagonist was used before the exposure to H 2 O 2 . Finally, Fas/FasL and caspase-3 mRNA was analyzed with q-PCR and immunocytochemistry in cells treated with H 2 O 2 and/or MEL. Cell viability was analyzed by using Trypan Blue. Both MEL receptors (MT 1 and MT 2 ) were detected at the mRNA and protein levels in 661W cells. MEL partially prevented H 2 O 2 -mediated cell death (20-25%). This effect was replicated with IIK7 (a melatonin receptor agonist) when used at a concentration of 1 µM. Preincubation with luzindole (a melatonin receptor antagonist) blocked MEL protection. Kp7-6, an antagonist of Fas/FasL, blocked cell death caused by H 2 O 2 similarly to what was observed for MEL. Fas, FasL, and caspase-3 expression was increased in cells treated with H 2 O 2 , and this effect was prevented by MEL. Finally, MEL treatment partially prevented the activation of caspase-3 caused by H 2 O 2 . The results demonstrate that MEL receptors are present and functional in 661W cells. MEL can prevent photoreceptor cell death induced by H 2 O 2 via the inhibition of the proapoptotic pathway Fas/FasL-caspase-3.

  10. A three-dimensional coordination polymer based on 1,2,3-triazole-4,5-dicarboxylic acid (H{sub 3}tda): ([Cd{sub 12}(tda){sub 8}(H{sub 2}O){sub 11}] · (H{sub 2}O)6.25){sub n}

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Xin-Hui, E-mail: iamxhzhou@njupt.edu.cn; Chen, Qiang [Nanjing University of Posts and Telecommunications, Key Laboratory for Organic Electronics and Information Displays and Institute of Advanced Materials, National Jiangsu Syngerstic Innovation Center for Advanced Materials (SICAM) (China)

    2017-03-15

    The title coordination polymer ([Cd{sub 12}(tda){sub 8}(H{sub 2}O){sub 11}] · (H{sub 2}O){sub 6.25}){sub n} (H{sub 3}tda = 1,2,3-triazole-4,5-dicarboxylic acid), has been hydrothermally synthesized and structurally characterized by single-crystal X-ray diffraction. Complex crystallizes in orthorhombic sp. gr. Pmn2{sub 1} with Z = 4. The Cd{sub 2} unit doublebridged by one carboxylate oxygen atom and two neighboring nitrogen atoms from the tda{sup 3–} ligands are linked by the tda{sup 3–}ligands to lead to the 2D (4,4) network in the ac plane. The almost coplanar Cd{sub 2}(μ{sub 5}-tda){sub 2} unit comprised of two Cd ions double-bridged by two tda{sup 3–} ligands through the neighboring nitrogen atoms is connected with the other four Cd{sub 2}(μ{sub 5}-tda){sub 2} units form the undulating 2D network in the ac plane. The (4,4) networks and undulating 2D networks are alternatively connected along the b axis by the tda{sup 3–} ligands coordinating to the Cd ions to form the 3D framework.

  11. A Computational Study of Chalcogen-containing H2 X…YF and (CH3 )2 X…YF (X=O, S, Se; Y=F, Cl, H) and Pnicogen-containing H3 X'…YF and (CH3 )3 X'…YF (X'=N, P, As) Complexes.

    Science.gov (United States)

    McDowell, Sean A C; Buckingham, A David

    2018-04-20

    A computational study was undertaken for the model complexes H 2 X…YF and (CH 3 ) 2 X…YF (X=O, S, Se; Y=F, Cl, H), and H 3 X'…YF and (CH 3 ) 3 X'…YF (X'=N, P, As), at the MP2/6-311++G(d,p) level of theory. For H 2 X…YF and H 3 X'…YF, noncovalent interactions dominate the binding in order of increasing YF dipole moment, except for H 3 As…F 2 , and possibly H 3 As…ClF. However, for the methyl-substituted complexes (CH 3 ) 2 X…YF and (CH 3 ) 3 X'…YF the binding is especially strong for the complexes containing F 2 , implying significant chemical bonding between the interacting molecules. The relative stability of these complexes can be rationalized by the difference in the electronegativity of the X or X' and Y atoms. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Ferromagnetic Coupling between Copper(II) Centers through the Diamagnetic Zinc(II) Ion: Crystal Structure and Magnetic Properties of [Cu(2)Zn(Hdmg)(2)(dmg)(2)(H(2)O)].0.5H(2)dmg.H(2)O (H(2)dmg = Dimethylglyoxime).

    Science.gov (United States)

    Ruiz, Rafael; Julve, Miguel; Faus, Juan; Lloret, Francesc; Muñoz, M. Carmen; Journaux, Yves; Bois, Claudette

    1997-07-30

    A new heterotrinuclear complex of formula [Cu(2)Zn(Hdmg)(2)(dmg)(2)(H(2)O)].0.5H(2)dmg.H(2)O (C(18)H(34)Cu(2)N(9)O(11)Zn, 1) (H(2)dmg = dimethylglyoxime) has been synthesized and its crystal structure determined by single-crystal X-ray diffraction. It crystallizes in the triclinic system, space group P&onemacr;, with a = 11.414(1) Å, b = 11.992(3) Å, c =12.567(10) Å, alpha = 91.27(6) degrees, beta = 111.46(2) degrees, gamma = 112.24(2) degrees, and Z = 2. The structure consists of a chain of neutral [Cu(2)Zn(Hdmg)(2)(dmg)(2)(H(2)O)] trinuclear units and noncoordinated H(2)dmg and water molecules. The configuration around the zinc atom is distorted trigonal bipyramidal with four oximate oxygens from two [Cu(Hdmg)(dmg)](-) fragments (each one acting as a bidentate ligand through its deprotonated oximate oxygens in cis positions) occupying one axial and the three equatorial positions and an additional oximate oxygen from a symmetry-related [Cu(Hdmg)(dmg)](-) fragment filling the remaining axial position. The environment around Cu(1) and Cu(2) is distorted square pyramidal with four oximate nitrogen atoms building the equatorial plane. An oxygen atom [O(9)] from a water molecule and an oximate oxygen from a symmetry-related [Cu(Hdmg)(dmg)](-) fragment occupy the apical position of the square pyramids around Cu(1) and Cu(2), respectively. The trinuclear units are repeated through inversion centers standing at the middle of the Zn(1).Zn(1)(i) and Cu(2).Cu(2)(ii) vectors leading to a chain which runs parallel to the diagonal of the ac-plane. The Cu(1).Cu(2), Zn(1).Zn(1)(i), and Cu(2).Cu(2)(ii) separations are 5.506(2), 3.390(2), and 3.930(2) Å, respectively. 1 exhibits a characteristic ferromagnetic behavior with a continuous increase of the chi(M)T product as the temperature is lowered from 300 to 2.0 K. The field dependence of the magnetization at 2.0 K is consistent with a low-lying quintet state. The only efficient exchange pathways responsible for the overall

  13. Transcriptome analysis of H2O2-treated wheat seedlings reveals a H2O2-responsive fatty acid desaturase gene participating in powdery mildew resistance.

    Directory of Open Access Journals (Sweden)

    Aili Li

    Full Text Available Hydrogen peroxide (H(2O(2 plays important roles in plant biotic and abiotic stress responses. However, the effect of H(2O(2 stress on the bread wheat transcriptome is still lacking. To investigate the cellular and metabolic responses triggered by H(2O(2, we performed an mRNA tag analysis of wheat seedlings under 10 mM H(2O(2 treatment for 6 hour in one powdery mildew (PM resistant (PmA and two susceptible (Cha and Han lines. In total, 6,156, 6,875 and 3,276 transcripts were found to be differentially expressed in PmA, Han and Cha respectively. Among them, 260 genes exhibited consistent expression patterns in all three wheat lines and may represent a subset of basal H(2O(2 responsive genes that were associated with cell defense, signal transduction, photosynthesis, carbohydrate metabolism, lipid metabolism, redox homeostasis, and transport. Among genes specific to PmA, 'transport' activity was significantly enriched in Gene Ontology analysis. MapMan classification showed that, while both up- and down- regulations were observed for auxin, abscisic acid, and brassinolides signaling genes, the jasmonic acid and ethylene signaling pathway genes were all up-regulated, suggesting H(2O(2-enhanced JA/Et functions in PmA. To further study whether any of these genes were involved in wheat PM response, 19 H(2O(2-responsive putative defense related genes were assayed in wheat seedlings infected with Blumeria graminis f. sp. tritici (Bgt. Eight of these genes were found to be co-regulated by H(2O(2 and Bgt, among which a fatty acid desaturase gene TaFAD was then confirmed by virus induced gene silencing (VIGS to be required for the PM resistance. Together, our data presents the first global picture of the wheat transcriptome under H(2O(2 stress and uncovers potential links between H(2O(2 and Bgt responses, hence providing important candidate genes for the PM resistance in wheat.

  14. The synthesis of the 2H, 3H, and 14C-isotopomers of 2'-deoxy-2',2'-difluorocytidine hydrochloride, an anti-tumor compound

    International Nuclear Information System (INIS)

    Wheeler, W.J.; Mabry, T.E.; Jones, C.D.

    1991-01-01

    The 2 H, 3 H, and 14 C-isotopomers of 2'-deoxy-2', 2'-difluorocytidine hydrochloride (gemcitabine hydrochloride) have been synthesized in two radiochemical steps from the reaction of bis-trimethylsilylcytosine-[2- 14 C] and 3,5-O-bis-benzoyl-1-O-methanesulfonyl-2-deoxy-2,2-difluororibose. A mixture of anomers of 3',5'-dibenzoyl-2'-deoxy-2',2'-difluorocytidine or its 14 C-isotopomer were obtained which were readily separated by crystallization from ethyl acetate. Deprotection using methanolic ammonia yielded the target compound. The 2 H and 3 H-isotopomers were prepared by deuterium (or tritium) gas hydrogenolysis of 5-iodo-2'-deoxy-2',2'-difluorocytidine. (author)

  15. Revisit the landscape of protonated water clusters H+(H2O)n with n = 10-17: An ab initio global search

    Science.gov (United States)

    Shi, Ruili; Li, Keyao; Su, Yan; Tang, Lingli; Huang, Xiaoming; Sai, Linwei; Zhao, Jijun

    2018-05-01

    Using a genetic algorithm incorporated with density functional theory, we explore the ground state structures of protonated water clusters H+(H2O)n with n = 10-17. Then we re-optimize the isomers at B97-D/aug-cc-pVDZ level of theory. The extra proton connects with a H2O molecule to form a H3O+ ion in all H+(H2O)10-17 clusters. The lowest-energy structures adopt a monocage form at n = 10-16 and core-shell structure at n = 17 based on the MP2/aug-cc-pVTZ//B97-D/aug-cc-pVDZ+ZPE single-point-energy calculation. Using second-order vibrational perturbation theory, we further calculate the infrared spectra with anharmonic correction for the ground state structures of H+(H2O)10-17 clusters at the PBE0/aug-cc-pVDZ level. The anharmonic correction to the spectra is crucial since it reproduces the experimental results quite well. The extra proton weakens the O-H bond strength in the H3O+ ion since the Wiberg bond order of the O-H bond in the H3O+ ion is smaller than that in H2O molecules, which causes a red shift of the O-H stretching mode in the H3O+ ion.

  16. Nd(NH2SO3)(SO4) . 1.5 H2O: a non-centrosymmetric amidosulfate-sulfate of neodymium

    International Nuclear Information System (INIS)

    Wickleder, M.S.

    2005-01-01

    The thermal decomposition of Nd(NH 2 SO 3 ) 3 . 2 H 2 O in a closed tube leads to violet single crystals of Nd(NH 2 SO 3 )(SO 4 ) . 1.5 H 2 O. The compound crystallizes with the space group P1 (Z = 2, a = 689.2, b = 691.4, c = 962.0 pm, α = 109.64, β = 97.00, γ = 109.62 ). The triclinic unit cell can be transformed into the respective bodycentered setting I1 (Z = 2, a = 977.9, b = 795.6, c = 1113.0 pm, α = 90.69, β = 115.06, γ = 88.98 ) leading to a nearly monoclinic unit cell for the compound. In the crystal structure of Nd(NH 2 SO 3 )(SO 4 ) . 1.5 H 2 O two Nd 3+ ions are present. Nd(1) 3+ is coordinated by four NH 2 SO 3 - and two SO 4 2- ions, and one H 2 O molecule. Owing to the chelating attack of the sulfate groups, the CN is nine. Nd(2) 3+ is surrounded by four monodentate SO 4 2- and two NH 2 SO 3 - groups. Two H 2 O ligands fill up the coordination sphere and lead to a CN of eight. The linkage of the polyhedra leads to a three-dimensional network. (orig.)

  17. Equilibrium Measurements of the NH3-CO2-H2O System: Speciation Based on Raman Spectroscopy and Multivariate Modeling

    Directory of Open Access Journals (Sweden)

    Maths Halstensen

    2017-01-01

    Full Text Available Liquid speciation is important for reliable process design and optimization of gas-liquid absorption process. Liquid-phase speciation methods are currently available, although they involve tedious and time-consuming laboratory work. Raman spectroscopy is well suited for in situ monitoring of aqueous chemical reactions. Here, we report on the development of a method for speciation of the CO2-NH3-H2O equilibrium using Raman spectroscopy and PLS-R modeling. The quantification methodology presented here offers a novel approach to provide rapid and reliable predictions of the carbon distribution of the CO2-NH3-H2O system, which may be used for process control and optimization. Validation of the reported speciation method which is based on independent, known, NH3-CO2-H2O solutions shows estimated prediction uncertainties for carbonate, bicarbonate, and carbamate of 6.45 mmol/kg H2O, 34.39 mmol/kg H2O, and 100.9 mmol/kg H2O, respectively.

  18. Reactions of H2O3 in the pulse-irradiated Fe(II)-O2 system

    DEFF Research Database (Denmark)

    Sehested, Knud; Bjergbakke, Erling; Lang Rasmussen, O.

    1969-01-01

    G(Fe(III)] is measured in pulse-irradiated O2-saturated solutions of 20 to 160 μMFe(II), at the p H's 0.46, 1.51, and 2.74 H2SO4 and HClO4 and with dose rates between 1 and 8 krad/1 μsec pulse. Based on homogeneous kinetics, the results are interpreted by a system of 18 reactions. The formation...

  19. Static susceptibility and heat capacity studies on V{sub 3}O{sub 7}.H{sub 2}O{sub 7} nanobelts

    Energy Technology Data Exchange (ETDEWEB)

    Hellmann, I., E-mail: i.hellmann@ifw-dresden.d [Leibniz-Institut fuer Festkoerper- und Werkstoffforschung (IFW) Dresden, Helmholtzstr. 20, D-01069 Dresden (Germany); Zakharova, G.S.; Volkov, V.L. [Institute of Solid State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaiskaya ul. 91, Yekaterinburg 620219 (Russian Federation); Taeschner, C.; Leonhardt, A.; Buechner, B.; Klingeler, R. [Leibniz-Institut fuer Festkoerper- und Werkstoffforschung (IFW) Dresden, Helmholtzstr. 20, D-01069 Dresden (Germany)

    2010-04-15

    V{sub 3}O{sub 7}.H{sub 2}O nanobelts were prepared by a hydrothermal method at 190 deg. C using V{sub 2}O{sub 5}.nH{sub 2}O gel and H{sub 2}C{sub 2}O{sub 4}.2H{sub 2}O as starting agents. The obtained nanobelts have diameters ranging from 40 to 70 nm with lengths up to several micrometers. Measurements of the static magnetic susceptibility and the specific heat show a discontinuous phase transition at around T=145 K, which separates two regions of paramagnetic behavior.

  20. Structure of trihydrated rare-earth acid diphosphates LnHP2O3H2O (Ln=La, Er)

    International Nuclear Information System (INIS)

    Ben Moussa, S.; Ventemillas, S.; Cabeza, A.; Gutierrez-Puebla, E.; Sanz, J.

    2004-01-01

    In trihydrated lanthanum acid-diphosphates LnHP 2 O 7 ·3H 2 O, prepared from acid LnCl 3 and Na 4 P 2 O 7 solutions (pH=1), two crystal forms were obtained. Layered structures of two representative members of this family have been determined by single-crystal X-ray diffraction (XRD) technique. In the case of orthorhombic LaHP 2 O 7 ·3H 2 O (type I), lanthanum cations are ninefold coordinated and diphosphate groups adopt a staggered (alternated) configuration. In the case of triclinic ErHP 2 O 7 ·3H 2 O (type II), erbium cations are eightfold coordinated and diphosphate groups adopt an eclipsed configuration. In agreement with Infrared (IR) spectroscopic data, a bended configuration for diphosphate groups has been deduced. In both structures, one-dimensional chains of edge-sharing rare-earth polyhedra are linked together by diphosphate groups to form the phosphate layers. In both diphosphates, PO 4 and HPO 4 environments have been identified by 31 P MAS-NMR technique. In the two compounds, OH groups of HPO 4 tetrahedra point out of diphosphate planes interacting with adjacent layers. In La-diphosphate, the interaction between HPO 4 groups and water molecules of adjacent layers is favored; however, in Er-diphosphate, the interaction between phosphate acid groups of contiguous layers is produced. Based on structural information deduced, differences detected in IR and NMR spectra of two disphosphates are discussed

  1. 6-Bromo-1,3-di-2-propynyl-1H-imidazo[4,5-b]pyridin-2(3H-one

    Directory of Open Access Journals (Sweden)

    S. Dahmani

    2010-04-01

    Full Text Available The room-temperature reaction of propargyl bromide and 6-bromo-1,3-dihydroimidazo[4,5-b]pyridin-2-one in dimethylformamide yields the title compound, C12H8BrN3O, which features nitrogen-bound propynyl substituents. The imidazopyridine fused ring is almost planar (r.m.s. deviation = 0.011 Å; the propynyl chains point in opposite directions relative to the fused ring. One acetylenic H atom is hydrogen bonded to the carbonyl O atom of an inversion-related molecule, forming a dimer; adjacent dimers are linked by a second acetylene–pyridine C—H...N interaction, forming a layer motif.

  2. tert-Butyl 3-(8-bromo-4H,10H-1,2-oxazolo[4,3-c][1]benzoxepin-10-yl-2-methyl-1H-indole-1-carboxylate

    Directory of Open Access Journals (Sweden)

    Ankur Trigunait

    2010-08-01

    Full Text Available In the title compound, C25H23BrN2O4, the seven-membered ring adopts a twisted-boat conformation. The indole ring system is planar within 0.021 (2 Å and the ester group [–C(=O—O—C–] is almost coplanar with it [dihedral angle = 3.0 (2°]. The conformation of the ester group is influenced by intramolecular C—H...O interactions. In the crystal structure, molecules are linked into chains along the b axis by C—H...N hydrogen bonds.

  3. Three-dimensional WS2 nanosheet networks for H2O2 produced for cell signaling

    Science.gov (United States)

    Tang, Jing; Quan, Yingzhou; Zhang, Yueyu; Jiang, Min; Al-Enizi, Abdullah M.; Kong, Biao; An, Tiance; Wang, Wenshuo; Xia, Limin; Gong, Xingao; Zheng, Gengfeng

    2016-03-01

    Hydrogen peroxide (H2O2) is an important molecular messenger for cellular signal transduction. The capability of direct probing of H2O2 in complex biological systems can offer potential for elucidating its manifold roles in living systems. Here we report the fabrication of three-dimensional (3D) WS2 nanosheet networks with flower-like morphologies on a variety of conducting substrates. The semiconducting WS2 nanosheets with largely exposed edge sites on flexible carbon fibers enable abundant catalytically active sites, excellent charge transfer, and high permeability to chemicals and biomaterials. Thus, the 3D WS2-based nano-bio-interface exhibits a wide detection range, high sensitivity and rapid response time for H2O2, and is capable of visualizing endogenous H2O2 produced in living RAW 264.7 macrophage cells and neurons. First-principles calculations further demonstrate that the enhanced sensitivity of probing H2O2 is attributed to the efficient and spontaneous H2O2 adsorption on WS2 nanosheet edge sites. The combined features of 3D WS2 nanosheet networks suggest attractive new opportunities for exploring the physiological roles of reactive oxygen species like H2O2 in living systems.Hydrogen peroxide (H2O2) is an important molecular messenger for cellular signal transduction. The capability of direct probing of H2O2 in complex biological systems can offer potential for elucidating its manifold roles in living systems. Here we report the fabrication of three-dimensional (3D) WS2 nanosheet networks with flower-like morphologies on a variety of conducting substrates. The semiconducting WS2 nanosheets with largely exposed edge sites on flexible carbon fibers enable abundant catalytically active sites, excellent charge transfer, and high permeability to chemicals and biomaterials. Thus, the 3D WS2-based nano-bio-interface exhibits a wide detection range, high sensitivity and rapid response time for H2O2, and is capable of visualizing endogenous H2O2 produced in

  4. CaK2(AsO3OH)(H2O)2 cell length a | forthcoming | boms | Volumes ...

    Indian Academy of Sciences (India)

    Home; public; Volumes; boms; forthcoming; CaK2(AsO3OH)(H2O)2 cell length a. 404! error. The page your are looking for can not be found! Please check the link or use the navigation bar at the top. YouTube; Twitter; Facebook; Blog. Academy News. IAS Logo. 29th Mid-year meeting. Posted on 19 January 2018. The 29th ...

  5. H2O2 modulates the energetic metabolism of the cloud microbiome

    Directory of Open Access Journals (Sweden)

    N. Wirgot

    2017-12-01

    Full Text Available Chemical reactions in clouds lead to oxidation processes driven by radicals (mainly HO⚫, NO3⚫, or HO2⚫ or strong oxidants such as H2O2, O3, nitrate, and nitrite. Among those species, hydrogen peroxide plays a central role in the cloud chemistry by driving its oxidant capacity. In cloud droplets, H2O2 is transformed by microorganisms which are metabolically active. Biological activity can therefore impact the cloud oxidant capacity. The present article aims at highlighting the interactions between H2O2 and microorganisms within the cloud system. First, experiments were performed with selected strains studied as a reference isolated from clouds in microcosms designed to mimic the cloud chemical composition, including the presence of light and iron. Biotic and abiotic degradation rates of H2O2 were measured and results showed that biodegradation was the most efficient process together with the photo-Fenton process. H2O2 strongly impacted the microbial energetic state as shown by adenosine triphosphate (ATP measurements in the presence and absence of H2O2. This ATP depletion was not due to the loss of cell viability. Secondly, correlation studies were performed based on real cloud measurements from 37 cloud samples collected at the PUY station (1465 m a.s.l., France. The results support a strong correlation between ATP and H2O2 concentrations and confirm that H2O2 modulates the energetic metabolism of the cloud microbiome. The modulation of microbial metabolism by H2O2 concentration could thus impact cloud chemistry, in particular the biotransformation rates of carbon compounds, and consequently can perturb the way the cloud system is modifying the global atmospheric chemistry.

  6. H2O2 modulates the energetic metabolism of the cloud microbiome

    Science.gov (United States)

    Wirgot, Nolwenn; Vinatier, Virginie; Deguillaume, Laurent; Sancelme, Martine; Delort, Anne-Marie

    2017-12-01

    Chemical reactions in clouds lead to oxidation processes driven by radicals (mainly HO⚫, NO3⚫, or HO2⚫) or strong oxidants such as H2O2, O3, nitrate, and nitrite. Among those species, hydrogen peroxide plays a central role in the cloud chemistry by driving its oxidant capacity. In cloud droplets, H2O2 is transformed by microorganisms which are metabolically active. Biological activity can therefore impact the cloud oxidant capacity. The present article aims at highlighting the interactions between H2O2 and microorganisms within the cloud system. First, experiments were performed with selected strains studied as a reference isolated from clouds in microcosms designed to mimic the cloud chemical composition, including the presence of light and iron. Biotic and abiotic degradation rates of H2O2 were measured and results showed that biodegradation was the most efficient process together with the photo-Fenton process. H2O2 strongly impacted the microbial energetic state as shown by adenosine triphosphate (ATP) measurements in the presence and absence of H2O2. This ATP depletion was not due to the loss of cell viability. Secondly, correlation studies were performed based on real cloud measurements from 37 cloud samples collected at the PUY station (1465 m a.s.l., France). The results support a strong correlation between ATP and H2O2 concentrations and confirm that H2O2 modulates the energetic metabolism of the cloud microbiome. The modulation of microbial metabolism by H2O2 concentration could thus impact cloud chemistry, in particular the biotransformation rates of carbon compounds, and consequently can perturb the way the cloud system is modifying the global atmospheric chemistry.

  7. Synthesis and characteristics of a novel 3-D organic amine oxalate: (enH2)1.5[Bi3(C2O4)6(CO2CONHCH2CH2NH3)].6.5H2O

    International Nuclear Information System (INIS)

    Yu Xiaohong; Zhang Hanhui; Cao Yanning; Chen Yiping; Wang Zhen

    2006-01-01

    A novel 3-D compound of (enH 2 ) 1.5 [Bi 3 (C 2 O 4 ) 6 (CO 2 CONHCH 2 CH 2 NH 3 )].6.5H 2 O has been hydrothermally synthesized and characterized by IR, ultraviolet-visible diffuse reflection integral spectrum (UV-Vis DRIS), fluorescence spectra, TGA and single crystal X-ray diffraction. It crystallizes in the monoclinic system, space group C2/c with a=31.110(8)A, b=11.544(3)A, c=22.583(6)A, β=112.419(3) o , V=7497(3)A 3 , Z=8, R 1 =0.0463 and wR 2 =0.1393 for unique 7686 reflections I>2σ(I). In the title compound, the Bi atoms have eight-fold and nine-fold coordination with respect to the oxygen atoms, with the Bi atoms in distorted dodecahedron and monocapped square antiprism, respectively. The 3-D framework of the title compound contains channels and is composed of linkages between Bi atoms and oxalate units, forming honeycomb-like layers with two kinds of 6+6 membered aperture, and pillared by oxalate ligands and monamide groups. The channels have N-ethylamine oxalate monamide group - CO 2 CONHCH 2 CH 2 NH 3 + , which is formed by the in situ reaction of en and oxalate acid. At room temperature, the complex exhibits intense blue luminescence with an emission peak at 445nm

  8. Graphene assisted effective hole-extraction on In2O3:H/CH3NH3PbI3 interface: Studied by modulated surface spectroscopy

    Science.gov (United States)

    Vinoth Kumar, Sri Hari Bharath; Muydinov, Ruslan; Kol'tsova, Tat‘yana; Erfurt, Darja; Steigert, Alexander; Tolochko, Oleg; Szyszka, Bernd

    2018-01-01

    Charge separation in CH3NH3PbI3 (MAPbI3) films deposited on a hydrogen doped indium oxide (In2O3:H) photoelectrode was investigated by modulated surface photovoltage (SPV) spectroscopy in a fixed capacitor arrangement. It was found that In2O3:H reproducibly extracts photogenerated-holes from MAPbI3 films. The oxygen-plasma treatment of the In2O3:H surface is suggested to be a reason for this phenomenon. Introducing graphene interlayer increased charge separation nearly 6 times as compared to that on the In2O3:H/MAPbI3 interface. Furthermore, it is confirmed by SPV spectroscopy that the defects of the MAPbI3 interface are passivated by graphene.

  9. SMA OBSERVATIONS OF THE W3(OH) COMPLEX: PHYSICAL AND CHEMICAL DIFFERENTIATION BETWEEN W3(H{sub 2}O) AND W3(OH)

    Energy Technology Data Exchange (ETDEWEB)

    Qin, Sheng-Li [Department of Astronomy, Yunnan University, and Key Laboratory of Astroparticle Physics of Yunnan Province, Kunming, 650091 (China); Schilke, Peter; Sánchez-Monge, Álvaro [Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, D-50937 Köln (Germany); Wu, Jingwen [Department of Physics and Astronomy, University of California, Los Angeles, CA 90095 (United States); Wu, Yuefang [Department of Astronomy, Peking University, Beijing, 100871 (China); Liu, Tie [Korea Astronomy and Space Science Institute 776, Daedeokdaero, Yuseong-gu, Daejeon, Korea 305-348 (Korea, Republic of); Liu, Ying, E-mail: slqin@bao.ac.cn [Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024 (China)

    2015-04-10

    We report on the Submillimeter Array (SMA) observations of molecular lines at 270 GHz toward the W3(OH) and W3(H{sub 2}O) complex. Although previous observations already resolved the W3(H{sub 2}O) into two or three sub-components, the physical and chemical properties of the two sources are not well constrained. Our SMA observations clearly resolved the W3(OH) and W3(H{sub 2}O) continuum cores. Taking advantage of the line fitting tool XCLASS, we identified and modeled a rich molecular spectrum in this complex, including multiple CH{sub 3}CN and CH{sub 3}OH transitions in both cores. HDO, C{sub 2}H{sub 5}CN, O{sup 13}CS, and vibrationally excited lines of HCN, CH{sub 3}CN, and CH{sub 3}OCHO were only detected in W3(H{sub 2}O). We calculate gas temperatures and column densities for both cores. The results show that W3(H{sub 2}O) has higher gas temperatures and larger column densities than W3(OH) as previously observed, suggesting physical and chemical differences between the two cores. We compare the molecular abundances in W3(H{sub 2}O) to those in the Sgr B2(N) hot core, the Orion KL hot core, and the Orion Compact Ridge, and discuss the chemical origin of specific species. An east–west velocity gradient is seen in W3(H{sub 2}O), and the extension is consistent with the bipolar outflow orientation traced by water masers and radio jets. A north–south velocity gradient across W3(OH) is also observed. However, with current observations we cannot be assured whether the velocity gradients are caused by rotation, outflow, or radial velocity differences of the sub-components of W3(OH)

  10. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    Science.gov (United States)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-04-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C4H5O6)(C4H4O6)][3H2O]. X-ray crystal structure analyses reveal that it crystallizes in the P41212 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau- Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  11. Application of H2O and UV/H2O2 processes for enhancing the biodegradability of reactive black 5 dye.

    Science.gov (United States)

    Kalpana, S Divya; Kalyanaraman, Chitra; Gandhi, N Nagendra

    2011-07-01

    Leather processing is a traditional activity in India during which many organic and inorganic chemicals are added while part of it is absorbed by the leather, the remaining chemicals are discharged along with the effluent. The effluent contains both easily biodegradable and not easily biodegradable synthetic organics like dyes, syntans. Easily biodegradable organics are removed in the existing biological treatment units whereas synthetic organics present in the wastewater are mostly adsorbed over the microbes. As the tannery effluent contains complex chemicals, it is difficult to ascertain the degradation of specific pollutants. To determine the increase in the biodegradability, one of the complex and synthetic organic chemical like dye used in the tanning operation was selected for Advanced Oxidation Process (AOPs) treatment for cleaving complex organics and its subsequent treatment in aerobic process. In the present study, Reactive Black 5 Dye used in the tanning operation was selected for Hydrogen Peroxide (H2O2) and UV/H2O2 pre-treatment for different operating conditions like pH, contact time and different volume of H2O2. A comparison was made between the untreated, Hydrogen Peroxide (H2O2) and UV/H2O2 treated effluent in order to ascertain the influence of AOP on the improvement of biodegradability of effluent. An increase in the BOD5/COD ratio from 0.21 to 0.435 was achieved in the UV/H2O2 pre-treatment process. This pre-treated effluent was further subjected to aerobic process. Biochemical Oxygen Demand (BOD5) and Chemical Oxygen Demand (COD) removal efficiency of the UV/H2O2 pre-treated dye solution in the aerobic process was found to be 86.39% and 77.82% when compared to 52.43% of BOD5 and 51.55% of COD removal efficiency without any pre-treatment. Hence from these results, to increase the biodegradability of Reactive Black 5 dye pre-treatment methods like H2O2 and UV/H2O2 can be used prior to biological treatment process.

  12. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce, Nd.

    Science.gov (United States)

    De Almeida, Lucie; Grandjean, Stéphane; Rivenet, Murielle; Patisson, Fabrice; Abraham, Francis

    2014-03-28

    New hydrazinium lanthanide oxalates N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce (Ce-HyOx) and Nd (Nd-HyOx), were synthesized by hydrothermal reaction at 150 °C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2₁/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Å, β = 116.638(4)°, V = 2021.4(7) Å(3), Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO9 and NdO8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm(-1) confirms the coordination of N2H5(+) to the metal. These polyhedra are connected through μ2 and μ3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-HyOx) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO2 and Ce(0.5)Nd(0.5)O(1.75) are formed at low temperature from Ce-HyOx and CeNd-HyOx, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxymonocyanamides Ln2O2CN2 are formed.

  13. N-Cyclohexyl-2-(5-fluoro-1H-indol-3-yl-2-oxoacetamide

    Directory of Open Access Journals (Sweden)

    Dan-Li Tian

    2011-07-01

    Full Text Available In title compound, C16H17FN2O2, the cyclohexane ring adopts a chair conformation.. The crystal packing is stabilized by weak π–π stacking interactions [centroid–centroid distance = 3.503 (5 Å] and intermolecular C—H...O, N—H...O and N—H...F hydrogen-bond interactions.

  14. Isolation and structures of sulfonium salts derived from thioethers: [{o-C(6)H(4)(CH(2)SMe)(2)}H][NbF(6)] and [{[9]aneS(3)}H][NbF(6)].

    Science.gov (United States)

    Jura, Marek; Levason, William; Reid, Gillian; Webster, Michael

    2009-10-07

    Two very unusual sulfonium salts, [{o-C(6)H(4)(CH(2)SMe)(2)}H][NbF(6)] and [{[9]aneS(3)}H][NbF(6)], obtained from reaction of the thioethers with NbF(5) in CH(2)Cl(2) solution, are reported and their structures described; the eight-coordinate tetrafluoro Nb(v) cation of the dithioether is obtained from the same reaction.

  15. Dissociative phototionization cross sections of H2, SO2 and H2O

    International Nuclear Information System (INIS)

    Chung, Y.

    1989-01-01

    The partial photoionization cross sections of H 2 , SO 2 , and H 2 O were calculated from the measured photoionization branching ratios and the known total photoionization cross sections. The branching ratios were measured with a time-of-flight mass spectrometer and synchrotron radiation. The branching ratios Of H 2 , SO 2 , and H 2 O were measured for 100 ∼ 410, 150 ∼ 380 and 120 ∼ 720 angstrom. The author also measured the photoionization yield Of SO 2 from 520 to 665 angstrom using a double ion chamber and a glow discharge light source. The principle of a time-of-flight mass spectrometer is explained. New calculations were made to see how the design of the mass spectrometer, applied voltage, and kinetic energy of the ions affect the overall performance of the mass spectrometer. Several useful techniques that we used at the synchrotron for wavelength calibration and higher order suppression are also discussed

  16. Description and crystal structure of albrechtschraufite, MgCa{sub 4}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]{sub 2}.17-18H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Mereiter, K. [Vienna Univ. of Technology (Austria). Inst. of Chemical Technologies and Analytics

    2013-04-15

    Albrechtschraufite, MgCa{sub 4}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]{sub 2}.17-18H{sub 2}O, triclinic, space group P anti 1, a = 13.569(2), b = 13.419(2), c = 11.622(2) Aa, α = 115.82(1), β = 107.61(1), γ = 92.84(1) (structural unit cell, not reduced), V = 1774.6(5) Aa{sup 3}, Z = 2, Dc = 2.69 g/cm{sup 3} (for 17.5 H{sub 2}O), is a mineral that was found in small amounts with schroeckingerite, NaCa{sub 3}F[UO{sub 2}(CO{sub 3}){sub 3}](SO{sub 4}).10H{sub 2}O, on a museum specimen of uranium ore from Joachimsthal (Jachymov), Czech Republic. The mineral forms small grain-like subhedral crystals (= 0.2 mm) that resemble in appearance liebigite, Ca{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}]. ∝ 11H{sub 2}O. Colour pale yellow-green, luster vitreous, transparent, pale bluish green fluorescence under ultraviolet light. Optical data: Biaxial negative, nX = 1.511(2), nY = 1.550(2), nZ = 1.566(2), 2V = 65(1) (λ = 589 nm), r < v weak. After qualitative tests had shown the presence of Ca, U, Mg, CO{sub 2} and H{sub 2}O, the chemical formula was determined by a crystal structure analysis based on X-ray four-circle diffractometer data. The structure was later on refined with data from a CCD diffractometer to R1 = 0.0206 and wR2 = 0.0429 for 9,236 independent observed reflections. The crystal structure contains two independent [UO{sub 2}(CO{sub 3}){sub 3}]{sup 4-} anions of which one is bonded to two Mg and six Ca while the second is bonded to only one Mg and three Ca. Magnesium forms a MgF{sub 2}(O{sub carbonate}){sub 3}(H{sub 2}O) octahedron that is linked via the F atoms with three Ca atoms so as to provide each F atom with a flat pyramidal coordination by one Mg and two Ca. Calcium is 7- and 8-coordinate forming CaFO{sub 6}, CaF{sub 2}O{sub 2}(H{sub 2}O){sub 4}, CaFO{sub 3}(H{sub 2}O){sub 4} and CaO{sub 2}(H{sub 2}O){sub 6} coordination polyhedra. The crystal structure is built up from MgCa{sub 3}F{sub 2}[UO{sub 2}(CO{sub 3}){sub 3}].8H{sub 2}O layers parallel to (001) which

  17. Density functional study on the heterogeneous oxidation of NO over α-Fe{sub 2}O{sub 3} catalyst by H{sub 2}O{sub 2}: Effect of oxygen vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Song, Zijian, E-mail: szj22zc15@163.com [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Wang, Ben, E-mail: benwang@hust.edu.cn [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Yu, Jie, E-mail: yujie@hust.edu.cn [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Ma, Chuan, E-mail: machuan628@163.com [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Zhou, Changsong, E-mail: zhouchangsong@hust.edu.cn [School of Energy and Mechanical Engineering, Nanjing Normal University, 210042, Nanjing (China); Chen, Tao, E-mail: chentao_hust@foxmail.com [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Yan, Qianqian [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Wang, Ke, E-mail: m201570959@hust.edu.cn [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China); Sun, Lushi, E-mail: sunlushi@hust.edu.cn [State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, 430074, Wuhan (China)

    2017-08-15

    Highlights: • NO and H{sub 2}O{sub 2} adsorption on perfect and oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1) surface were studied by DFT calculations. • H{sub 2}O{sub 2} shows high chemical reactivity for its adsorption on oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1) surface. • Oxygen vacancy plays an important role of the catalytic oxidation of NO by H{sub 2}O{sub 2} over the α-Fe{sub 2}O{sub 3} catalyst surfaces. • Mechanism of NO oxidation over α-Fe{sub 2}O{sub 3} (0 0 1) surface by H{sub 2}O{sub 2} was explained. - Abstract: Catalytic oxidation with H{sub 2}O{sub 2} is a promising method for NOx emission control in coal-fired power plants. Hematite-based catalysts are attracting increased attention because of their surface redox reactivity. To elucidate the NO oxidation mechanism on α-Fe{sub 2}O{sub 3} surfaces, density functional theory (DFT) calculations were conducted by investigating the adsorption characteristics of nitric oxide (NO) and hydrogen peroxide (H{sub 2}O{sub 2}) on perfect and oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1) surfaces. Results show that NO was molecularly adsorbed on two kinds of surfaces. H{sub 2}O{sub 2} adsorption on perfect surface was also in a molecular form; however, H{sub 2}O{sub 2} dissociation occurred on oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1) surface. The adsorption intensities of the two gas molecules in perfect α-Fe{sub 2}O{sub 3} (0 0 1) surface followed the order NO > H{sub 2}O{sub 2}, and the opposite was true for the oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1). Oxygen vacancy remarkably enhanced the adsorption intensities of NO and H{sub 2}O{sub 2} and promoted H{sub 2}O{sub 2} decomposition on catalyst surface. As an oxidative product of NO, HNO{sub 2} was synthesized when NO and H{sub 2}O{sub 2} co-adsorbed on the oxygen defect α-Fe{sub 2}O{sub 3} (0 0 1) surface. Analyses of Mulliken population, electron density difference, and partial density of states showed that H{sub 2}O{sub 2} decomposition

  18. Kinetics of the reactions H+C2H4->C2H5, H+C2H5->2CH3 and CH3+C2H5->products studies by pulse radiolysis combined with infrared diode laser spectroscopy

    DEFF Research Database (Denmark)

    Sillesen, A.; Ratajczak, E.; Pagsberg, P.

    1993-01-01

    Formation of methyl radicals via the consecutive reactions H+C2H4+M-->C2H5+M (1) and H+C2H5-->CH3+CH3 (2a) was initiated by pulse radiolysis of 10-100 mbar H-2 in the presence of ethylene. The kinetics of CH3 Were studied by monitoring the transient infrared absorption at the Q(3, 3) line of the ...

  19. Poisoning of Ni-Based anode for proton conducting SOFC by H2S, CO2, and H2O as fuel contaminants

    Science.gov (United States)

    Sun, Shichen; Awadallah, Osama; Cheng, Zhe

    2018-02-01

    It is well known that conventional solid oxide fuel cells (SOFCs) based on oxide ion conducting electrolyte (e.g., yttria-stabilized zirconia, YSZ) and nickel (Ni) - ceramic cermet anodes are susceptible to poisoning by trace amount of hydrogen sulfide (H2S) while not significantly impacted by the presence of carbon dioxide (CO2) and moisture (H2O) in the fuel stream unless under extreme operating conditions. In comparison, the impacts of H2S, CO2, and H2O on proton-conducting SOFCs remain largely unexplored. This study aims at revealing the poisoning behaviors caused by H2S, CO2, and H2O for proton-conducting SOFCs. Anode-supported proton-conducting SOFCs with BaZe0.1Ce0.7Y0.1Yb0.1O3 (BZCYYb) electrolyte and Ni-BZCYYb anode and La0.6Sr0.4Co0.2Fe0.8O3 (LSCF) cathode as well as Ni-BZCYYb/BZCYYb/Ni-BZCYYb anode symmetrical cells were subjected to low ppm-level H2S or low percentage-level CO2 or H2O in the hydrogen fuel, and the responses in cell electrochemical behaviors were recorded. The results suggest that, contrary to conventional SOFCs that show sulfur poisoning and CO2 and H2O tolerance, such proton-conducting SOFCs with Ni-BZCYYb cermet anode seem to be poisoned by all three types of "contaminants". Beyond that, the implications of the experimental observations on understanding the fundamental mechanism of anode hydrogen electrochemical oxidation reaction in proton conducting SOFCs are also discussed.

  20. Hydration of DNA by tritiated water and isotope distribution: a study by 1H, 2H, and 3H NMR spectroscopy

    International Nuclear Information System (INIS)

    Mathur-De Vre, R.; Grimee-Declerck, R.; Lejeune, P.; Bertinchamps, A.J.

    1982-01-01

    The hydration layer of DNA (0.75%) in tritiated water represents 3.5% of solvent 3 HHO. The combined effects of temperature (-6 to -40 0 C) and H 2 O/ 2 H 2 O solvent composition on the spin-lattice relaxation times of water protons and deuterons suggest selective distribution of isotopes in the hydration layer. The ''hydration isotope'' effect and the localization of tritiated water molecules in the hydration layer of DNA have important implications in describing the radiobiological effects of tritiated water because the initial molecular damage caused by 3 HHO (internal radiation source) localizes close to 3 H due to the short range and low energy of 3 H β rays

  1. Carbonate mineral solubility at low temperatures in the Na-K-Mg-Ca-H-Cl-SO 4-OH-HCO 3-CO 3-CO 2-H 2O system

    Science.gov (United States)

    Marion, Giles M.

    2001-06-01

    Carbonate minerals have played an important role in the geochemical evolution of Earth, and may have also played an important role in the geochemical evolution of Mars and Europa. Several models have been published in recent years that describe chloride and sulfate mineral solubilities in concentrated brines using the Pitzer equations. Few of these models are parameterized for subzero temperatures, and those that are do not include carbonate chemistry. The objectives of this work are to estimate Pitzer-equation bicarbonate-carbonate parameters and carbonate mineral solubility products and to incorporate them into the FREZCHEM model to predict carbonate mineral solubilities in the Na-K-Mg-Ca-H-Cl-SO 4-OH-HCO 3-CO 3-CO 2-H 2O system at low temperatures (≤25°C) with a special focus on subzero temperatures. Most of the Pitzer-equation parameters and equilibrium constants are taken from the literature and extrapolated into the subzero temperature range. Solubility products for 14 sodium, potassium, magnesium, and calcium bicarbonate and carbonate minerals are included in the model. Most of the experimental data are at temperatures ≥ -8°C; only for the NaHCO 3-NaCl-H 2O and Na 2CO 3-NaCl-H 2O systems are there bicarbonate and carbonate data to temperatures as low as -21.6°C. In general, the fit of the model to the experimental data is good. For example, calculated eutectic temperatures and compositions for NaHCO 3, Na 2CO 3, and their mixtures with NaCl and Na 2SO 4 salts are in good agreement with experimental data to temperatures as low as -21.6°C. Application of the model to eight saline, alkaline carbonate waters give predicted pHs ranging from 9.2 to 10.2, in comparison with measured pHs that range from 8.7 to 10.2. The model suggests that the CaCO 3 mineral that precipitates during seawater freezing is probably calcite and not ikaite. The model demonstrates that a proposed salt assemblage for the icy surface of Europa consisting of highly hydrated MgSO 4

  2. Hilarionite, Fe{2/3+}(SO4)(AsO4)(OH) · 6H2O, a new supergene mineral from Lavrion, Greece

    Science.gov (United States)

    Pekov, I. V.; Chukanov, N. V.; Yapaskurt, V. O.; Rusakov, V. S.; Belakovsky, D. I.; Turchkova, A. G.; Voudouris, P.; Magganas, A.; Katerinopoulos, A.

    2014-12-01

    A new mineral, hilarionite, ideally Fe{2/3+} (SO4)(AsO4)(OH) · 6H2O, has been found in the Hilarion Mine, Agios Konstantinos, Kamariza, Lavrion district, Attiki Prefecture, Greece. It was formed in the oxidation zone of a sulfide-rich orebody in association with goethite, gypsum, bukovskyite, jarosite, melanterite, chalcanthite, allophane, and azurite. Hilarionite occurs as light green (typically with an olive or grayish tint) to light yellowish green spherulites (up to 1 mm in size) and bunches of prismatic to acicular "individuals" up to 0.5 mm long that are in fact near-parallel or divergent aggregates of very thin, curved fibers up to 0.3 mm long and usually lesser than 2 μm thick. The luster is silky to vitreous. The Mohs' hardness is ca. 2. Hilarionite is ductile, its "individuals" are flexible and inelastic; fracture is uneven or splintery. D(meas) = 2.40(5), D(calc) = 2.486 g/cm3. IR spectrum shows the presence of arsenate and sulfate groups and H2O molecules in significant amounts. The Mössbauer spectrum indicates the presence of Fe3+ at two six-fold coordinated sites and the absence of Fe2+. Hilarionite is optically biaxial (+), α = 1.575(2), γ = 1.64(2), 2 V is large. The chemical composition (electron microprobe, average of 7 point analyses; H2O determined by modified Penfield method) is as follows, wt %: 0.03 MnO, 0.18 CuO, 0.17 ZnO, 33.83 Fe2O3, 0.22 P2O5, 18.92 As2O5, 22.19 SO3, 26.3 H2O, total is 101.82%. The empirical formula calculated on the basis of 15 O is: (Fe{1.90/3+}Cu0.01Zn0.01)Σ1.92[(SO4)1.24(AsO4)0.74(PO4)0.01]Σ1.99(OH)1.01 · 6.03H2O. The X-ray powder diffraction data show close structural relationship of hilarionite and kaňkite, Fe{2/3+}(AsO4)2 · 7H2O. Hilarionite is monoclinic, space group C2/ m, Cm or C2, a = 18.53(4), b = 17.43(3), c = 7.56(1) Å, β = 94.06(15)°, V = 2436(3) Å3, Z = 8. The strongest reflections in the X-ray powder diffraction pattern ( d, Å- I[ hkl]) are: 12.66-100[110], , 5.00-10[22l], , 4

  3. THE CHEMISTRY OF INTERSTELLAR OH{sup +}, H{sub 2}O{sup +}, AND H{sub 3}O{sup +}: INFERRING THE COSMIC-RAY IONIZATION RATES FROM OBSERVATIONS OF MOLECULAR IONS

    Energy Technology Data Exchange (ETDEWEB)

    Hollenbach, David [SETI Institute, Mountain View, CA 94043-5203 (United States); Kaufman, M. J. [Department of Physics and Astronomy, San Jose State University, San Jose, CA 95192-0106 (United States); Neufeld, D. [Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, MD 21218 (United States); Wolfire, M. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Goicoechea, J. R. [Departamento de Astrofisica, Centro de Astrobiologia (CSIC-INTA), 28850 Madrid (Spain)

    2012-08-01

    We model the production of OH{sup +}, H{sub 2}O{sup +}, and H{sub 3}O{sup +} in interstellar clouds, using a steady-state photodissociation region code that treats the freezeout of gas species, grain surface chemistry, and desorption of ices from grains. The code includes polycyclic aromatic hydrocarbons (PAHs), which have important effects on the chemistry. All three ions generally have two peaks in abundance as a function of depth into the cloud, one at A{sub V} {approx}< 1 and one at A{sub V} {approx} 3-8, the exact values depending on the ratio of incident ultraviolet flux to gas density. For relatively low values of the incident far-ultraviolet flux on the cloud ({chi} {approx}< 1000; {chi} = 1 = local interstellar value), the columns of OH{sup +} and H{sub 2}O{sup +} scale roughly as the cosmic-ray primary ionization rate {zeta}{sub crp} divided by the hydrogen nucleus density n. The H{sub 3}O{sup +} column is dominated by the second peak, and we show that if PAHs are present, N(H{sub 3}O{sup +}) {approx}4 Multiplication-Sign 10{sup 13} cm{sup -2} independent of {zeta}{sub crp} or n. If there are no PAHs or very small grains at the second peak, N(H{sub 3}O{sup +}) can attain such columns only if low-ionization potential metals are heavily depleted. We also model diffuse and translucent clouds in the interstellar medium, and show how observations of N(OH{sup +})/N(H) and N(OH{sup +})/N(H{sub 2}O{sup +}) can be used to estimate {zeta}{sub crp}/n, {chi}/n and A{sub V} in them. We compare our models to Herschel observations of these two ions, and estimate {zeta}{sub crp} {approx}4-6 Multiplication-Sign 10{sup -16}(n/100 cm{sup -3}) s{sup -1} and {chi}/n = 0.03 cm{sup 3} for diffuse foreground clouds toward W49N.

  4. The dehydration of SrTeO3(H2O)--a topotactic reaction for preparation of the new metastable strontium oxotellurate(IV) phase ε-SrTeO3.

    Science.gov (United States)

    Stöger, Berthold; Weil, Matthias; Baran, Enrique J; González-Baró, Ana C; Malo, Sylvie; Rueff, Jean Michel; Petit, Sebastien; Lepetit, Marie Bernadette; Raveau, Bernard; Barrier, Nicolas

    2011-05-28

    Microcrystalline single-phase strontium oxotellurate(IV) monohydrate, SrTeO(3)(H(2)O), was obtained by microwave-assisted hydrothermal synthesis under alkaline conditions at 180 °C for 30 min. A temperature of 220 °C and longer reaction times led to single crystal growth of this material. The crystal structure of SrTeO(3)(H(2)O) was determined from single crystal X-ray diffraction data: P2(1)/c, Z = 4, a = 7.7669(5), b = 7.1739(4), c = 8.3311(5) Å, β = 107.210(1)°, V = 443.42(5) Å(3), 1403 structure factors, 63 parameters, R[F(2)>2σ(F(2))] = 0.0208, wR(F(2) all) = 0.0516, S = 1.031. SrTeO(3)(H(2)O) is isotypic with the homologous BaTeO(3)(H(2)O) and is characterised by a layered assembly parallel to (100) of edge-sharing [SrO(6)(H(2)O)] polyhedra capped on each side of the layer by trigonal-prismatic [TeO(3)] units. The cohesion of the structure is accomplished by moderate O-H···O hydrogen bonding interactions between donor water molecules and acceptor O atoms of adjacent layers. In a topochemical reaction, SrTeO(3)(H(2)O) condensates above 150 °C to the metastable phase ε-SrTeO(3) and transforms upon further heating to δ-SrTeO(3). The crystal structure of ε-SrTeO(3), the fifth known polymorph of this composition, was determined from combined electron microscopy and laboratory X-ray powder diffraction studies: P2(1)/c, Z = 4, a = 6.7759(1), b = 7.2188(1), c = 8.6773(2) Å, β = 126.4980(7)°, V = 341.20(18) Å(3), R(Fobs) = 0.0166, R(Bobs) = 0.0318, Rwp = 0.0733, Goof = 1.38. The structure of ε-SrTeO(3) shows the same basic set-up as SrTeO(3)(H(2)O), but the layered arrangement of the hydrous phase transforms into a framework structure after elimination of water. The structural studies of SrTeO(3)(H(2)O) and ε-SrTeO(3) are complemented by thermal analysis and vibrational spectroscopic measurements.

  5. Adsorbed Layers of D2, H2, O2, and 3He on Graphite Studied by Neutron Scattering

    DEFF Research Database (Denmark)

    Nielsen, Mourits; McTague, J. P.; Ellenson, W. D.

    1977-01-01

    The phase diagrams of adsorbed monolayers of D2, H2, O2, and 3He on graphite have been measured by neutron diffraction. H2 and D2-layers have a registered √3 structure at low coverages, and at monolayer completion they have a dense triangular structure, which is incommensurate with the substrate...

  6. Separating NaCl and AlCl3·6H2O Crystals from Acidic Solution Assisted by the Non-Equilibrium Phase Diagram of AlCl3-NaCl-H2O(-HCl Salt-Water System at 353.15 K

    Directory of Open Access Journals (Sweden)

    Huaigang Cheng

    2017-08-01

    Full Text Available Extracting AlCl3·6H2O from acid leaching solution through crystallization is one of the key processes to extracting aluminum from fly ash, coal gangue and other industrial solid wastes. However, the obtained products usually have low purity and a key problem is the lack of accurate data for phase equilibrium. This paper presented the non-equilibrium phase diagrams of AlCl3-NaCl-H2O (HCl salt-water systems under continuous heating and evaporation conditions, which were the main components of the acid leaching solution obtained through a sodium-assisted activation hydrochloric acid leaching process. The ternary system was of a simple eutonic type under different acidities. There were three crystalline regions; the crystalline regions of AlCl3·6H2O, NaCl and the mixture AlCl3·6H2O/NaCl, respectively. The phase diagram was used to optimize the crystallization process of AlCl3·6H2O and NaCl. A process was designed to evaporate and remove NaCl at the first stage of the evaporation process, and then continue to evaporate and crystallize AlCl3·6H2O after solid-liquid separation. The purities of the final salt products were 99.12% for NaCl and up to 97.35% for AlCl3·6H2O, respectively.

  7. Implications of the (H2O)n + CO ↔ trans-HCOOH + (H2O)n-1 (n = 1, 2, and 3) reactions for primordial atmospheres of Venus and Earth

    Science.gov (United States)

    Vichietti, R. M.; Spada, R. F. K.; da Silva, A. B. F.; Machado, F. B. C.; Haiduke, R. L. A.

    2018-04-01

    The forward and backward (H2O)n + CO ↔ HCOOH + (H2O)n-1 (n = 1, 2, and 3) reactions were studied in order to furnish trustworthy thermochemical and kinetic data. Stationary point structures involved in these chemical processes were achieved at the B2PLYP/cc-pVTZ level so that the corresponding vibrational frequencies, zero-point energies, and thermal corrections were scaled to consider anharmonicity effects. A complete basis set extrapolation was also employed with the CCSD(T) method in order to improve electronic energy descriptions and providing therefore more accurate results for enthalpies, Gibbs energies, and rate constants. Forward and backward rate constants were encountered at the high-pressure limit between 200 and 4000 K. In turn, modified Arrhenius' equations were fitted from these rate constants (between 700 and 4000 K). Next, considering physical and chemical conditions that have supposedly prevailed on primitive atmospheres of Venus and Earth, our main results indicate that 85-88 per cent of all water forms on these atmospheres were monomers, whereas (H2O)2 and (H2O)3 complexes would represent 12-15 and ˜0 per cent, respectively. Besides, we estimate that Earth's and Venus' primitive atmospheres could have been composed by ˜0.001-0.003 per cent of HCOOH when their temperatures were around 1000-2000 K. Finally, the water loss process on Venus may have occurred by a mechanism that includes the formic acid as intermediate species.

  8. Oxidant effect of La(NO{sub 3}){sub 3}·6H{sub 2}O solution on the crystalline characteristics of nanocrystalline ZrO{sub 2} films grown by atomic layer deposition

    Energy Technology Data Exchange (ETDEWEB)

    Oh, Nam Khen [Graduate School of Energy Science and Technology, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134 (Korea, Republic of); Vacuum Center, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Kim, Jin-Tae [Vacuum Center, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Department of Nanomaterials Science and Engineering, University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Kang, Goru; An, Jong-Ki; Nam, Minwoo [Vacuum Center, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Kim, So Yeon [Graduate School of Energy Science and Technology, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134 (Korea, Republic of); Park, In-Sung, E-mail: parkis77@hanyang.ac.kr [Institute of Nano Science and Technology, Hanyang University, 222 Wangsimni-ro, Seongdong-gu, Seoul 04763 (Korea, Republic of); Yun, Ju-Young, E-mail: jyun@kriss.re.kr [Vacuum Center, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of); Department of Nanomaterials Science and Engineering, University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113 (Korea, Republic of)

    2017-02-01

    Highlights: • The La(NO{sub 3}){sub 3}·6H{sub 2}O aqua solution is introduced as an oxidant in ALD process. • The H{sub 2}O and La(NO{sub 3}){sub 3}·6H{sub 2}O lead different crystalline properties of ZrO{sub 2} films. • Concentration of La(NO{sub 3}){sub 3}·6H{sub 2}O solution minimally influences crystalline status. - Abstract: Nanocrystalline ZrO{sub 2} films were synthesized by atomic layer deposition method using CpZr[N(CH{sub 3}){sub 2}]{sub 3} (Cp = C{sub 5}H{sub 5}) as the metal precursor and La(NO{sub 3}){sub 3}·6H{sub 2}O solution as the oxygen source. La element in the deposited ZrO{sub 2} films could not be detected as its content was below the resolution limit of the X-ray photoelectron spectroscopy. The alternative introduction of La(NO{sub 3}){sub 3}·6H{sub 2}O solution to conventionally used H{sub 2}O as the oxidant effectively altered the crystalline structure, grain size, and surface roughness of the grown ZrO{sub 2} films. Specifically, the crystalline structure of the ZrO{sub 2} film changed from a mixture of tetragonal and monoclinic phases to monoclinic phase. The average grain size also increased, and the resulting film surface became rougher. The average grain sizes of the ZrO{sub 2} films prepared from La(NO{sub 3}){sub 3}·6H{sub 2}O solution at concentrations of 10, 20, 30, and 40% were 280, 256, 208, and 200 nm, respectively, whereas that prepared using H{sub 2}O oxidant was 142 nm. However, the concentration of La(NO{sub 3}){sub 3}·6H{sub 2}O solution minimally influenced the crystalline characteristics of the nanocrystalline ZrO{sub 2} films i.e., the crystalline structure, grain size, and surface roughness except for crystallite size.

  9. A novel highly efficient adsorbent {[Co4(L)23-OH)2(H2O)3(4,4‧-bipy)2]·(H2O)2}n: Synthesis, crystal structure, magnetic and arsenic (V) absorption capacity

    Science.gov (United States)

    Zhang, Chong; Xiao, Yu; Qin, Yan; Sun, Quanchun; Zhang, Shuhua

    2018-05-01

    A novel highly efficient adsorbent-microporous tetranuclear Co(II)-based polymer, {[Co4(L)23-OH)2(H2O)3(4,4‧-bipy)2]·(H2O)2}n (1, H3L = 4-(N,N‧-bis(4-carboxybenzyl)amino) benzenesulfonic acid, 4,4‧-bipy = 4,4‧-bipyridine), was hydrothermally synthesized. The complex 1 is a metal-organic framework (MOF) material which was characterized by single-crystal X-ray diffraction, BET and platon software. Co-MOF (complex 1) reveals excellent adsorption property. The capacity of Co-MOF to remove arsenic As(V) from sodium arsenate aqueous solutions was investigated (The form of As(V) is AsO43-). The experimental results showed that Co-MOF had a higher stable and relatively high As(V) removal rate (> 98%) at pH 4-10. The adsorption kinetics followed a pseudo-second-order kinetic model, and the adsorption isotherm followed the Langmuir equation. Co-MOF exhibits a very high adsorption capacity of As(V) in aqueous solution (Qmax of 96.08 mg/g). Finally, the optimal adsorption conditions for the model were obtained through a Box-Behnken response surface experiment which was designed with adsorption time, dose, temperature and rotational speed of the shaker as the influencing factors to determine two-factor interaction effects. Co-MOF was further characterized using FTIR, PXRD, X-ray photoelectron spectroscopy before and after adsorption As (V). The magnetism of Co-MOF was also discussed.

  10. Effects of pH and H2O2 on ammonia, nitrite, and nitrate transformations during UV254nm irradiation: Implications to nitrogen removal and analysis.

    Science.gov (United States)

    Wang, Junli; Song, Mingrui; Chen, Baiyang; Wang, Lei; Zhu, Rongshu

    2017-10-01

    In order to achieve better removal and analyses of three dissolved inorganic nitrogen (DIN) species via ultraviolet-activated hydrogen peroxide (UV/H 2 O 2 ) process, this study systematically investigated the rates of photo-oxidations of ammonia/ammonium (NH 3 /NH 4 + ) and nitrite (NO 2 - ) as well as the photo-reduction of nitrate (NO 3 - ) at varying pH and H 2 O 2 conditions. The results showed that the mass balances of nitrogen were maintained along irradiation despite of interconversions of DIN species, suggesting that no nitrogen gas (N 2 ) or other nitrogen-containing compound was formed. NH 3 was more reactive than NH 4 + with hydroxyl radical (OH), and by a stepwise H 2 O 2 addition method NH 3 /NH 4 + can be completely converted to NO x - ; NO 2 - underwent rapid oxidation to form NO 3 - when H 2 O 2 was present, suggesting that it is an intermediate compound linking NH 3 /NH 4 + and NO 3 - ; but once H 2 O 2 was depleted, NO 3 - can be gradually photo-reduced back to NO 2 - at high pH conditions. Other than H 2 O 2 , the transformation kinetics of DINs were all dependent on pH, but to varying aspects and extents: the NH 3 photo-oxidation favored a pH of 10.3, which fell within the pK a values of NH 4 + (9.24) and H 2 O 2 (11.6); the NO 3 - photo-reduction increased with increasing pH provided that it exceeds the pK a of peroxynitrous acid (6.8); while the NO 2 - photo-oxidation remained stable unless the pH neared the pK a of H 2 O 2 (11.6). The study thereby demonstrates a picture of the evolutions of DIN species together during UV/H 2 O 2 irradiation process, and for the first time presents a method to achieve complete conversion of NH 4 + to NO 3 - with UV/H 2 O 2 process. Copyright © 2017 Elsevier Ltd. All rights reserved.

  11. Kamarizaite, Fe{3/3+}(AsO4)2(OH)3 · 3H2O, a new mineral species, arsenate analogue of tinticite

    Science.gov (United States)

    Chukanov, N. V.; Pekov, I. V.; Möckel, S.; Mukhanova, A. A.; Belakovsky, D. I.; Levitskaya, L. A.; Bekenova, G. K.

    2010-12-01

    Kamarizaite, a new mineral species, has been identified in the dump of the Kamariza Mine, Lavrion mining district, Attica Region, Greece, in association with goethite, scorodite, and jarosite. It was named after type locality. Kamarizaite occurs as fine-grained monomineralic aggregates (up to 3 cm across) composed of platy crystals up to 1 μm in size and submicron kidney-shaped segregations. The new mineral is yellow to beige, with light yellow streak. The Mohs hardness is about 3. No cleavage is observed. The density measured by hydrostatic weighing is 3.16(1) g/cm3, and the calculated density is 3.12 g/cm3. The wavenumbers of absorption bands in the IR spectrum of kamarizaite are (cm-1; s is strong band, w is weak band): 3552, 3315s, 3115, 1650w, 1620w, 1089, 911s, 888s, 870, 835s, 808s, 614w, 540, 500, 478, 429. According to TG and IR data, complete dehydration and dehydroxylation in vacuum (with a weight loss of 15.3(1)%) occurs in the temperature range 110-420°C. Mössbauer data indicate that all iron in kamarizaite is octahedrally coordinated Fe3+. Kamarizaite is optically biaxial, positive: n min = 1.825, n max = 1.835, n mean = 1.83(1) (for a fine-grained aggregate). The chemical composition of kamarizaite (electron microprobe, average of four point analyses) is as follows, wt %: 0.35 CaO, 41.78 Fe2O3, 39.89 As2O5, 1.49 SO3, 15.3 H2O (from TG data); the total is 98.81. The empirical formula calculated on the basis of (AsO4,SO4)2 is Ca0.03Fe{2.86/3+} (AsO4)1.90(SO4)0.10(OH)2.74 · 3.27H2O. The idealized formula is Fe{3/3+}(AsO4)2(OH)3 · 3H2O. Kamarizaite is an arsenate analogue of orthorhombic tinticite, space group Pccm, Pcc2, Pcmm, Pcm21, or Pc2 m; a = 21.32(1), b = 13.666(6), c =15.80(1) Å, V= 4603.29(5) Å3, Z= 16. The strongest reflections of the X-ray powder diffraction pattern [ bar d , Å ( I, %) ( hkl)] are: 6.61 (37) (112, 120), 5.85 (52) (311), 3.947 (100) (004, 032, 511), 3.396 (37) (133, 431), 3.332 (60) (314), 3.085 (58) (621, 414, 324

  12. 2-Chloroquinazolin-4(3H-one

    Directory of Open Access Journals (Sweden)

    Dong-Lei Cao

    2012-06-01

    Full Text Available In the title compound, C8H5ClN2O, the quinazoline system is approximately planar with a maximum deviation from the least-squares plane of 0.034 (2 Å. In the crystal, classical N—H...O and weak non-classical C—H...N hydrogen bonds link the molecules.

  13. Oxidation precursor dependence of atomic layer deposited Al2O3 films in a-Si:H(i)/Al2O3 surface passivation stacks.

    Science.gov (United States)

    Xiang, Yuren; Zhou, Chunlan; Jia, Endong; Wang, Wenjing

    2015-01-01

    In order to obtain a good passivation of a silicon surface, more and more stack passivation schemes have been used in high-efficiency silicon solar cell fabrication. In this work, we prepared a-Si:H(i)/Al2O3 stacks on KOH solution-polished n-type solar grade mono-silicon(100) wafers. For the Al2O3 film deposition, both thermal atomic layer deposition (T-ALD) and plasma enhanced atomic layer deposition (PE-ALD) were used. Interface trap density spectra were obtained for Si passivation with a-Si films and a-Si:H(i)/Al2O3 stacks by a non-contact corona C-V technique. After the fabrication of a-Si:H(i)/Al2O3 stacks, the minimum interface trap density was reduced from original 3 × 10(12) to 1 × 10(12) cm(-2) eV(-1), the surface total charge density increased by nearly one order of magnitude for PE-ALD samples and about 0.4 × 10(12) cm(-2) for a T-ALD sample, and the carrier lifetimes increased by a factor of three (from about 10 μs to about 30 μs). Combining these results with an X-ray photoelectron spectroscopy analysis, we discussed the influence of an oxidation precursor for ALD Al2O3 deposition on Al2O3 single layers and a-Si:H(i)/Al2O3 stack surface passivation from field-effect passivation and chemical passivation perspectives. In addition, the influence of the stack fabrication process on the a-Si film structure was also discussed in this study.

  14. Photocrystallographic structure determination of a new geometric isomer of [Ru(NH3)4(H2O)(eta1-OSO)][MeC6H4SO3]2.

    Science.gov (United States)

    Bowes, Katharine F; Cole, Jacqueline M; Husheer, Shamus L G; Raithby, Paul R; Savarese, Teresa L; Sparkes, Hazel A; Teat, Simon J; Warren, John E

    2006-06-21

    The structure of a new metastable geometric isomer of [Ru(NH3)4(H2O)(SO2)][MeC6H4SO3]2 in which the SO2 group is coordinated through a single oxygen in an eta1-OSO bonding mode has been determined at 13 K; the new isomer was obtained as a 36% component of the structure within a single crystal upon irradiation using a tungsten lamp.

  15. Crystallization of rare earth germanates in the K2O-Ln2O3-GeO2-H2O at 280 deg C

    International Nuclear Information System (INIS)

    Panasenko, E.B.; Begunova, R.G.; Sklokina, N.F.

    1980-01-01

    Crystallization of rare earth germanates in potassium hydroxide solutions is studied at 280 deg C. Stability limits for different crystalline phases are established. Diorthogermanates Ln 2 O 3 x2GeO 3 (three structural modifications) are formed with all lanthanides except lanthanum. Germanates-apatites 7Ln 2 O 3 x9GeO 2 are characteristic for ''large'' lanthanides La-Nd. Alkali germanate of the composition 0.5 K 2 OxLn 2 O 3 xGeO 2 xnH 2 O is realized with the elements of the end of rare earth series, i.e., Tm-Lu. Some properties of the germanates synthesized are considered [ru

  16. Oxidative extraction and ion-exchange of lithium in Li/sub 2/MoO/sub 3/: Synthesis of Li/sub 2-x/MoO/sub 3/ (02.0) and H/sub 2/MoO/sub 3//sup +/

    International Nuclear Information System (INIS)

    Gopalakrishnan, J.; Bhat, V.

    1987-01-01

    It is shown that lithium can be oxidatively extracted from Li/sub 2/MoO/sub 3/ at room temperature using Br/sub 2/ in CHCl/sub 3/. The delithiated oxides, Li/sub 2-x/MoO/sub 3/ (O 0 C. Li/sub 2/MiO/sub 3/ undergoes topotactic ion-exchange in aqueous H/sub 2/SO/sub 4/ to yield a new protonated oxide, H/sub 2/MoO/sub 3/

  17. (E-3-Propoxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one monohydrate

    Directory of Open Access Journals (Sweden)

    Burkhon Zh Elmuradov

    2010-05-01

    Full Text Available The title compound, C15H16N2O2·H2O, was synthesized via the alkylation of 3-hydroxymethylidene-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one with n-propyl iodide in the presence of sodium hydroxide. The organic molecule and the water molecule both lie on a crystallographic mirror plane. In the crystal structure, intermolecular O—H...O and O—H...N hydrogen bonds link the components into extended chains along [100].

  18. In Situ Hall Effect Monitoring of Vacuum Annealing of In2O3:H Thin Films

    Directory of Open Access Journals (Sweden)

    Hans F. Wardenga

    2015-02-01

    Full Text Available Hydrogen doped In2O3 thin films were prepared by room temperature sputter deposition with the addition of H2O to the sputter gas. By subsequent vacuum annealing, the films obtain high mobility up to 90 cm2/Vs. The films were analyzed in situ by X-ray photoelectron spectroscopy (XPS and ex situ by X-ray diffraction (XRD, optical transmission and Hall effect measurements. Furthermore, we present results from in situ Hall effect measurements during vacuum annealing of In2O3:H films, revealing distinct dependence of carrier concentration and mobility with time at different annealing temperatures. We suggest hydrogen passivation of grain boundaries as the main reason for the high mobility obtained with In2O3:H films.

  19. Field induced 4f5d [Re(salen)]2O3[Dy(hfac)3(H2O)]2 single molecule magnet.

    Science.gov (United States)

    Pointillart, Fabrice; Bernot, K; Sessoli, R; Gatteschi, D

    2010-05-03

    The reaction between the mononuclear [ReO(salen)(OMe)] (salen(2-) = N,N'-ethan-1,2-diylbis(salicylidenamine) dianion) and Dy(hfac)(3).2H(2)O (hfac(-) = 1,1,1,5,5,5-hexafluoroacetylacetonate anion) complexes lead to the formation of a compound with the formula {[Re(salen)](2)O(3)[Dy(hfac)(3)(H(2)O)](2)}(CHCl(3))(2)(CH(2)Cl(2))(2) noted (Dy(2)Re(2)). This compound has been characterized by single crystal and powder X-ray diffraction and has been found isostructural to the Y(III) derivative (Y(2)Re(2)) that we previously reported. The cyclic voltammetry demonstrates the redox activity of the system. The characterization of both static and dynamic magnetic properties is reported. Static magnetic data has been analyzed after the cancellation of the crystal field contribution by two different methods. Weak ferromagnetic exchange interactions between the Dy(III) ions are highlighted. The compound Dy(2)Re(2) displays slow relaxation of the magnetization when an external magnetic field is applied. Alternating current susceptibility shows a thermally activated behavior with pre-exponential factors of 7.13 (+/-0.10) x 10(-6) and 5.76 (+/-0.27) x 10(-7) s, and energy barriers of 4.19 (+/-0.02) and 8.52 (+/-0.55) K respectively for low and high temperature regimes.

  20. A lysosome-locating and acidic pH-activatable fluorescent probe for visualizing endogenous H2O2 in lysosomes.

    Science.gov (United States)

    Liu, Jun; Zhou, Shunqing; Ren, Jing; Wu, Chuanliu; Zhao, Yibing

    2017-11-20

    There is increasing evidence indicating that lysosomal H 2 O 2 is closely related to autophagy and apoptotic pathways under both physiological and pathological conditions. Therefore, fluorescent probes that can be exploited to visualize H 2 O 2 in lysosomes are potential tools for exploring diverse roles of H 2 O 2 in cells. However, functional exploration of lysosomal H 2 O 2 is limited by the lack of fluorescent probes capable of compatibly sensing H 2 O 2 under weak acidic conditions (pH = 4.5) of lysosomes. Lower spatial resolution of the fluorescent visualization of lysosomal H 2 O 2 might be caused by the interference of signals from cytosolic and mitochondrial H 2 O 2 , as well as the non-specific distribution of the probes in cells. In this work, we developed a lysosome-locating and acidic-pH-activatable fluorescent probe for the detection and visualization of H 2 O 2 in lysosomes, which consists of a H 2 O 2 -responsive boronate unit, a lysosome-locating morpholine group, and a pH-activatable benzorhodol fluorophore. The response of the fluorescent probe to H 2 O 2 is significantly more pronounced under acidic pH conditions than that under neutral pH conditions. Notably, the present probe enables the fluorescence sensing of endogenous lysosomal H 2 O 2 in living cells without external stimulations, with signal interference from the cytoplasm and other intracellular organelles being negligible.

  1. Structural and physical properties of the NaxCoO2·yH2O superconducting system

    International Nuclear Information System (INIS)

    Shi, Y G; Li, J Q; Yu, H C; Zhou, Y Q; Zhang, H R; Dong, C

    2004-01-01

    The structural features and physical properties of Na x CoO 2 and Na x CoO 2 ·yH 2 O materials have been investigated. The Na x CoO 2 -yH 2 O samples, in general, undergo superconducting transitions at around 3.5 K. Energy dispersive x-ray analyses suggest that our samples have average compositions of Na 0.65 CoO 2 for the parent compounds and Na 0.26 CoO 2 ·yH 2 O for the superconducting oxyhydrates. Transmission electron microscopy observations reveal a new superstructure with wave vector q = in the parent material. This superstructure becomes very weak in the superconducting samples. Electron energy loss spectra analyses show that the Co ions have valence states of around +3.3 in Na 0.65 CoO 2 and around +3.7 in Na 0.26 CoO 2 -yH 2 O

  2. 3-Chloro-2-ethyl-6-nitro-2H-indazole

    Directory of Open Access Journals (Sweden)

    Mohamed Mokhtar Mohamed Abdelahi

    2017-05-01

    Full Text Available In the title compound, C9H8ClN3O2, the orientation of the ethyl substituent is partly determined by an intramolecular C—H...Cl hydrogen bond. The indazole moiety is slightly folded with an angle of 0.70 (8° between the five- and six-membered rings. In the crystal, molecules pack in layers parallel to [100] through C—H...π(ring and N...;O...π(ring interactions.

  3. Biological H{sub 2} from syngas and from H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, P.; Maness, P.C.; Markov, S.; Martin, S. [National Renewable Energy Lab., Golden, CO (United States)

    1996-10-01

    The two stand-alone objectives of the research are to economically produce neat H{sub 2} in the near term from biomass (thermally gasified to syngas) and in the mid term from H{sub 2}O using cyanobacteria or algae with an oxygen-tolerant bacterial hydrogenase. Photosynthetic bacteria have four different terminal enzymes that mediate their H{sub 2} metabolisms-nitrogenase, uptake hydrogenase, fermentative hydrogenase, and carbon monoxide-linked hydrogenase. Each has been microbiologically and biochemically examined for their potential to specifically generate H{sub 2} in large-scale processes. Based on measurements of maximal activities, stabilities, energy requirements, equilibria, and partial pressures of the H{sub 2} producing reactions, the CO-linked hydrogenase is easily the most suited for practical applications. The enzyme mediates H{sub 2} production from CO at rates up to 1.5 mmol/min/g cell dry weight at near ambient temperature and pressure. Hydrogen can be produced and evolved at linear rates up to at least 2 atmospheres of partial pressure (100% CO). The rate-limiting step with high cell density suspensions is the mass transfer of CO into the aqueous phase. Bioreactor designs have been examined which enhance the mass transfer. Hollow-fiber bioreactors with bacterial cells immobilized on the fiber surfaces evolve H{sub 2} at ambient pressure at rates of about 0.3-0.7 mmol/min/g cdw. One such reactor has been producing H{sub 2} from CO continuously for 9 months with only occasional changes of liquid medium. A trickle-filter reactor with bacteria immobilized on beads removed from a bulk water phase and a pumped-bubble coil reactor with bacteria in suspension are also being examined.

  4. Synthesis, structure, and catalytic performance in cyclooctene epoxidation of a molybdenum oxide/bipyridine hybrid material: {[MoO3(bipy)][MoO3(H2O)]}n.

    Science.gov (United States)

    Abrantes, Marta; Amarante, Tatiana R; Antunes, Margarida M; Gago, Sandra; Paz, Filipe A Almeida; Margiolaki, Irene; Rodrigues, Alírio E; Pillinger, Martyn; Valente, Anabela A; Gonçalves, Isabel S

    2010-08-02

    The reaction of [MoO(2)Cl(2)(bipy)] (1) (bipy = 2,2'-bipyridine) with water in a Teflon-lined stainless steel autoclave (100 degrees C, 19 h), in an open reflux system with oil bath heating (12 h) or in a microwave synthesis system (120 degrees C, 4 h), gave the molybdenum oxide/bipyridine hybrid material {[MoO(3)(bipy)][MoO(3)(H(2)O)]}(n) (2) as a microcrystalline powder in yields of 72-92%. The crystal structure of 2 determined from synchrotron X-ray powder diffraction data is composed of two distinct neutral one-dimensional polymers: an organic-inorganic polymer, [MoO(3)(bipy)](n), and a purely inorganic chain, [MoO(3)(H(2)O)](n), which are interconnected by O-H...O hydrogen bonding interactions. Compound 2 is a moderately active, stable, and selective catalyst for the epoxidation of cis-cyclooctene at 55 degrees C with tert-butylhydroperoxide (tBuOOH, 5.5 M in decane or 70% aqueous) as the oxidant. Biphasic solid-liquid or triphasic solid-organic-aqueous mixtures are formed, and 1,2-epoxycyclooctane is the only reaction product. When n-hexane is employed as a cosolvent and tBuOOH(decane) is the oxidant, the catalytic reaction is heterogeneous in nature, and the solid catalyst can be recycled and reused without a loss of activity. For comparison, the catalytic performance of the precursor 1 was also investigated. The IR spectra of solids recovered after catalysis indicate that 1 transforms into the organic-inorganic polymer [MoO(3)(bipy)] when the oxidant is tBuOOH(decane) and compound 2 when the oxidant is 70% aqueous tBuOOH.

  5. Neutron scattering studies of the H2a-H2b and (H3-H4)2 histone complexes

    International Nuclear Information System (INIS)

    Carlson, R.D.

    1982-01-01

    Neutron scattering experiments have shown that both the (H3-H4) 2 and H2a-H2b histone complexes are quite asymmetric in solution. The (H3-H4) 2 tetramer is an oblate or flattened structure, with a radius of gyration almost as large as that of the core octamer. If the tetramer is primarily globular, it must have an axial ratio of about 1:5. It is more likely, however, that this asymmetry results in part from N-terminal arms that extend outward approximately within the major plane of the particle. If this is the case, less asymmetric models for the globular part of the tetramer, including a dislocated disk, can be made consistent with the scattering data. The H2a-H2b dimer, on the other hand, is an elongated structure. 48 references, 12 figures, 1 table

  6. Theoretical characterizations of novel C2H5O+ reactions

    Science.gov (United States)

    Hudson, Charles E.; McAdoo, David J.

    2004-03-01

    Assorted reactions of C2H5O+ isomers are characterized by theory, including tracing their courses by means of intrinsic reaction coordinate computations. We establish that CH3CH=OH+ eliminates methane by transferring H from oxygen to a methyl hydrogen and then to the CC bond to produce CHO++CH4. This adds to the limited knowledge of the involvement of hypervalent structures in the reactions of cations in the gas phase. Second, we characterized the course of CH3CH=OH+-->H3O++HC[triple bond; length as m-dash]CH. In this dissociation, H first migrates from the methyl to the oxygen to give O-protonated vinyl alcohol, a stable intermediate. Then the H2O swings outward to over the middle of the CC bond while one of the two hydrogens on the non-O-bearing carbon revolves to between the oxygen and the two carbons, leading to formation of a [H3O+ HC[triple bond; length as m-dash]CH] complex. This complex contains sufficient energy to dissociate its partners because a high barrier is crossed in its formation. Third, we found that methane elimination from CH3O+=CH2 involves stretching of the CH3---O bond and then rotation of the methyl so that a methyl hydrogen is pointed directly toward the oxygen. This reaction is completed by further rotation of the methyl to abstract a methylene hydrogen to the opposite side of the methyl from that initially bonded to oxygen. This clearly establishes that this dissociation takes place through an ion-neutral complex. Each of the reaction coordinates for the three preceding reactions traverses a novel bonding stage involving H, evidence that such are not unusual in gas phase ion chemistry. Finally, we showed that in the rearrangement CH3O+=CH2-->CH2=O+CH3, before Ht is transferred CH2 rotates around the C=C bond from being in the skeletal plane to being perpendicular to it, and Ht remains in the skeletal plane throughout its transfer. This pathway appears to balance avoiding an orbital symmetry-forbidden suprafacial transition state with

  7. Thermal decomposition of RE(C2H5CO2)3·H2O (RE = Dy, Tb, Gd, Eu and Sm)

    DEFF Research Database (Denmark)

    Grivel, Jean-Claude

    2014-01-01

    The thermal decomposition of Dy(III), Tb(III), Gd(III), Eu(III), and Sm(III) propionate monohydrates was studied in argon by means of simultaneous differential thermal analysis and thermogravimetry, infrared-spectroscopy, X-ray diffraction, and optical microscopy. After dehydration, which takes......, an intermediate stage involving a RE2O(C2H5CO2)4 composition was evidenced in the case of the Eu- and Sm-propionates. For all compounds, further decomposition of RE2O2CO3 into the corresponding sesquioxides (RE2O3) is accompanied by the release of CO2. The thermal decomposition of Dy- and Tb-propionates occurs...

  8. Photogeneration of H2O2 in SPEEK/PVA aqueous polymer solutions.

    Science.gov (United States)

    Little, Brian K; Lockhart, PaviElle; Slaten, B L; Mills, G

    2013-05-23

    Photolysis of air-saturated aqueous solutions containing sulphonated poly(ether etherketone) and poly(vinyl alcohol) results in the generation of hydrogen peroxide. Consumption of oxygen and H2O2 formation are initially concurrent processes with a quantum yield of peroxide generation of 0.02 in stirred or unstirred solutions within the range of 7 ≤ pH ≤ 9. The results are rationalized in terms of O2 reduction by photogenerated α-hydroxy radicals of the polymeric ketone in competition with radical-radical processes that consume the macromolecular reducing agents. Generation of H2O2 is controlled by the photochemical transformation that produces the polymer radicals, which is most efficient in neutral and slightly alkaline solutions. Quenching of the excited state of the polyketone by both H3O(+) and OH(-) affect the yields of the reducing macromolecular radicals and of H2O2. Deprotonation of the α-hydroxy polymeric radicals at pH > 9 accelerate their decay and contribute to suppressing the peroxide yields in basic solutions. Maxima in [H2O2] are observed when illuminations are performed with static systems, where O2 reduction is faster than diffusion of oxygen into the solutions. Under such conditions H2O2 can compete with O2 for the reducing radicals resulting in a consumption of the peroxide.

  9. (S-2-(2-Pyrrolidinio-1H-benzimidazol-3-ium dichloride monohydrate

    Directory of Open Access Journals (Sweden)

    Dai Jing

    2009-06-01

    Full Text Available In the title compound, C11H15N32+·2Cl−·H2O, one N atom of the imidazole ring and the N atom of the pyrrolidine ring are protonated. The crystal structure is stabilized by aromatic π–π interactions between the benzene rings of neighbouring benzimidazole systems [centroid–centroid duistance = 3.712 (2 Å]. The crystal structure is further stabilized by intermolecular N—H...Cl, O—H...Cl and N—H...O hydrogen bonds.

  10. submitter Thermodynamics of the formation of sulfuric acid dimers in the binary (H2SO4–H2O) and ternary (H2SO4–H2O–NH3) system

    CERN Document Server

    Kürten, A; Rondo, L; Bianchi, F; Duplissy, J; Jokinen, T; Junninen, H; Sarnela, N; Schobesberger, S; Simon, M; Sipilä, M; Almeida, J; Amorim, A; Dommen, J; Donahue, N M; Dunne, E M; Flagan, R C; Franchin, A; Kirkby, J; Kupc, A; Makhmutov, V; Petäjä, T; Praplan, A P; Riccobono, F; Steiner, G; Tomé, A; Tsagkogeorgas, G; Wagner, P E; Wimmer, D; Baltensperger, U; Kulmala, M; Worsnop, D R; Curtius, J

    2015-01-01

    Sulfuric acid is an important gas influencing atmospheric new particle formation (NPF). Both the binary $(H_2SO_4–H_2O)$ system and the ternary system involving ammonia $(H_2SO_4–H_2O–NH_3)$ may be important in the free troposphere. An essential step in the nucleation of aerosol particles from gas-phase precursors is the formation of a dimer, so an understanding of the thermodynamics of dimer formation over a wide range of atmospheric conditions is essential to describe NPF. We have used the CLOUD chamber to conduct nucleation experiments for these systems at temperatures from 208 to 248 K. Neutral monomer and dimer concentrations of sulfuric acid were measured using a chemical ionization mass spectrometer (CIMS). From these measurements, dimer evaporation rates in the binary system were derived for temperatures of 208 and 223 K. We compare these results to literature data from a previous study that was conducted at higher temperatures but is in good agreement with the present study. For the ternary sys...

  11. Crystal structure of 5-[bis(methylsulfonylmethyl]-1,3-dimethyl-5-(methylsulfonylpyrimidine-2,4,6(1H,3H,5H-trione

    Directory of Open Access Journals (Sweden)

    Eyad Mallah

    2015-01-01

    Full Text Available In the title compound, C10H16N2O9S3, the pyrimidine ring of the 1,3-dimethyl barbituric acid moiety has an envelope conformation with the C atom carrying the methylsulfonyl and bis(methylsulfonylmethyl substituents as the flap. The dihedral angle between mean plane of the pyrimidine ring and the S/C/S plane is 72.4 (3°. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming a three-dimensional structure.

  12. 2-(2-Hydroxy-3-methoxyphenyl-1H-benzimidazol-3-ium perchlorate

    Directory of Open Access Journals (Sweden)

    Chuan Chen

    2012-06-01

    Full Text Available In the title molecular salt, C14H13N2O2+·ClO4−, the ring systems in the cation are almost coplanar [dihedral angle = 5.53 (13°]. Intramolecular N—H...O and O—H...O hydrogen bonds generate S(6 and S(5 rings, respectively. In the crystal, the two H atoms involved in the intramolecular hydrogen bonds also participate in intermolecular links to acceptor O atoms of the perchlorate anions. A simple intermolecular N—H...O bond also occurs. Together, these form a double-chain structure along [101].

  13. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    International Nuclear Information System (INIS)

    Palomo-Molina, Juliana; García-Báez, Efrén V.; Contreras, Rosalinda; Pineda-Urbina, Kayim; Ramos-Organillo, Angel

    2015-01-01

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe 3 groups form helicoidal arrangements in one, and dimerization results in the formation of R s 2 (8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C 13 H 22 N 2 SSi 2 , (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C 10 H 14 N 2 SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe 3 groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R 2 2 (8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings

  14. Cr6+-containing phases in the system CaO-Al2O3-CrO42--H2O at 23 °C

    Science.gov (United States)

    Pöllmann, Herbert; Auer, Stephan

    2012-01-01

    Synthesis and investigation of lamellar calcium aluminium hydroxy salts was performed to study the incorporation of chromate ions in the interlayer of lamellar calcium aluminium hydroxy salts. Different AFm-phases (calcium aluminate hydrate with alumina, ferric oxide, mono-anion phase) containing chromate were synthesized. These AFm-phases belong to the group of layered double hydroxides (LDHs). 3CaO·Al2O3·CaCrO4·nH2O and C3A·1/2Ca(OH)2·1/2CaCrO4·12H2O were obtained as pure phases and their different distinct interlayer water contents and properties determined. Solid solution of chromate-containing phases and tetracalcium-aluminate-hydrate (TCAH) were studied. The uptake of chromate into TCAH from solutions was proven. Chromate contents in solution decrease to <0.2 mg/l.

  15. 3-{2-[2-(2-Fluorobenzylidenehydrazinyl]-1,3-thiazol-4-yl}-2H-chromen-2-one

    Directory of Open Access Journals (Sweden)

    Afsheen Arshad

    2010-06-01

    Full Text Available In the title compound, C19H12FN3O2S, the chromene ring system and the thiazole ring are approximately planar [maximum deviations of 0.023 (3 Å and 0.004 (2 Å, respectively]. The chromene ring system is inclined at angles of 4.78 (10 and 26.51 (10° with respect to the thiazole and benzene rings, respectively, while the thiazole ring makes a dihedral angle of 23.07 (12° with the benzene ring. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond, which generates an S(6 ring motif. The crystal packing is consolidated by intermolecular N—H...O hydrogen bonds, which link the molecules into chains parallel to [100], and by C—H...π and π–π [centroid–centroid distance = 3.4954 (15 Å] stacking interactions.

  16. Two new barium-copper-ethylene glycol complexes: Synthesis and structure of BaCu(C2H6O2)n(C2H4O2)2 (N = 3, 6)

    International Nuclear Information System (INIS)

    Love, C.P.; Page, C.J.; Torardi, C.C.

    1992-01-01

    Two crystalline barium-copper-ethylene glycol complexes have been isolated and structurally characterized by single-crystal x-ray diffraction. The solution-phase complex has also been investigated as a molecular precursor for use in sol-gel synthesis of high-temperature superconductors. The first crystalline form has the formula BaCu(C 2 H 6 O 2 ) 6 (C 2 H 4 O 2 ) 2 (1) and has been isolated directly from ethylene glycol solutions of the barium-copper salt. In this molecule, copper is coordinated to the four xygens of two ethylene glycolate ligands in a nearly square planar geometry. Barium is coordinated by three bidentate ethylene glycol molecules and three monodentate ethylene glycol molecules; the 9-fold coordination resembles a trigonal prism with each rectangular face capped. Copper and barium moieties do not share any ethylene glycol or glycolate oxygens; they are found by hydrogen bonding to form linear chains. The second crystal type has formula BaCu(C 2 H 6 O 2 ) 3 (C 2 H 4 O 2 ) 2 (2). It was prepared via crystallization of the mixed-metal alkoxide from an ethylene glycol/methyl ethyl ketone solution. As for 1, the copper is coordinated to four oxygen atoms of two ethylene glycolate ligands in a nearly square planar arrangement. Barium is 8-coordinate in a distorted cubic geometry. It is coordinated to three bidentate ethylene glycol molecules and shares two of the oxygen atoms bound to the copper (one from each coordinated ethylene glycol) to form a discrete molecular barium-copper complex

  17. Conductivity And Thermal Stability of Solid Acid Composites CsH2PO4 /NaH2PO4/ SiO2

    International Nuclear Information System (INIS)

    Norsyahida Mohammad; Abu Bakar Mohamad; Abu Bakar Mohamad; Abdul Amir Hassan Kadhum

    2016-01-01

    Solid acid composites CsH 2 PO 4 / NaH 2 PO 4 / SiO 2 with different mole ratios of CsH 2 PO 4 and NaH 2 PO 4 to SiO 2 were synthesized and characterized. Preliminary infrared measurements of CsH 2 PO 4 and its composites indicated that hydrogen bonds breaking and formation were detected between 1710 to 2710 cm -1 , while the rotation of phosphate tetrahedral anions occurred between 900 and 1200 cm -1 . The superprotonic transition of CsH 2 PO 4 / NaH 2 PO 4 / SiO 2 composite was identified at superprotonic temperatures between 230 and 260 degree Celcius, under atmospheric pressure. This study reveals higher conductivity values for composites with higher CsH 2 PO 4 (CDP) content. Solid acid composite CDP 613 appeared as the composite with the highest conductivity that is 7.2x10 -3 S cm -1 at 230 degree Celcius. Thermal stability of the solid acid composites such as temperature of dehydration, melting and decomposition were investigated. The addition of NaH 2 PO 4 lowers the dehydration temperature of the solid acid composites. (author)

  18. Application of UV/TiO2/H2O2 Advanced Oxidation to Remove Naphthalene from Water

    Directory of Open Access Journals (Sweden)

    Behroz Karimi

    2016-11-01

    Full Text Available Naphthalene is released into the environment by burning such organic materials as fossil fuels and wood and in industrial and vehicle exhaust emissions. Naphthalene is used in the manufacture of plastics, resins, fuels, and dyes. The aim of this study was to evaluate the performance of UV/TiO2/H2O2 process to decompose naphthalene in aqueous solutions. For this purpose, the photocatalytic degradation of naphthalene was investigated under UV light irradiation in the presence of TiO2 and H2O2 under a variety of conditions. Photodegradation efficiencies of H2O2/UV, TiO2/UV, and H2O2/TiO2/UV processes were compared in a batch reactor using the low pressure mercury lamp irradiation. The effects of operating parameters such as reaction time (min; solution pH; and initial naphthalene, TiO2, and H2O2 concentrations on photodegradation were examined. In the UV/TiO2/H2O2 system with a naphthalene concentration of 15 mg/L, naphthalene removal efficiencies of 63, 75, 80, 88, 92, 95, 96.5, and 98% were achieved, respectively, for reaction times of 5, 10, 20, 30, 40, 50, 60, 100 and 120 min. This is while removal efficienciesof 50, 59.5, 69, 80, 85, 88, 91, and 95% were obtained in the UV/TiO2 system under the same conditions. For initial pH values of 3, 4, 5, 6, 7,9, 10, and 12, naphthalene removal efficiencies of approximately 96.8, 85.5, 86, 75.5, 68.8, 57.8, and 52.5% were acheived, respectively, with the UV/TiO2/H2O2 system. Thus, it may be claiomed that, compared to either H2O2/UV or TiO2/UV process, the H2O2/TiO2/UV process yielded a far more efficient photodegradation.

  19. Synthesis, crystal structure and characterization of a 1D polyoxometalate-based compound: {l_brace}[Pr(H{sub 2}O){sub 7}][CrMo{sub 6}H{sub 6}O{sub 24}]{r_brace} . 4H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Lijie; Shen Shuchang; Yu Haiming [Qiqihar Univ., HL (China). Dept. of Chemistry and Chemical Engineering

    2008-07-15

    A novel polyoxometalated-based compound, {l_brace}[Pr(H{sub 2}O){sub 7}][CrMo{sub 6}H{sub 6}O{sub 24}]{r_brace} . 4H{sub 2}O, was prepared and characterized by elemental analysis, infrared and ultraviolet spectroscopy, TG measurement and single crystal X-ray diffraction. A chain-like coordination polymer is formed from a heteropolyanion [CrMo{sub 6}H{sub 6}O{sub 24}]{sup 3} as a building unit and [Pr(H{sub 2}O){sub 7}]{sup 3+} cations as linker. The chains are linked into an extensive three-dimensional supramolecular network through hydrogen bonding. The synthesis of 1 is accomplished only from pre-synthesized Anderson clusters, but not from simple starting materials. (orig.)

  20. Removal of phenolic endocrine disrupting compounds from waste activated sludge using UV, H2O2, and UV/H2O2 oxidation processes: Effects of reaction conditions and sludge matrix

    International Nuclear Information System (INIS)

    Zhang, Ai; Li, Yongmei

    2014-01-01

    Removal of six phenolic endocrine disrupting compounds (EDCs) (estrone, 17β-estradiol, 17α-ethinylestradiol, estriol, bisphenol A, and 4-nonylphenols) from waste activated sludge (WAS) was investigated using ultraviolet light (UV), hydrogen peroxide (H 2 O 2 ), and the combined UV/H 2 O 2 processes. Effects of initial EDC concentration, H 2 O 2 dosage, and pH value were investigated. Particularly, the effects of 11 metal ions and humic acid (HA) contained in a sludge matrix on EDC degradation were evaluated. A pseudo-first-order kinetic model was used to describe the EDC degradation during UV, H 2 O 2 , and UV/H 2 O 2 treatments of WAS. The results showed that the degradation of the 6 EDCs during all the three oxidation processes fitted well with pseudo-first-order kinetics. Compared with the sole UV irradiation or H 2 O 2 oxidation process, UV/H 2 O 2 treatment was much more effective for both EDC degradation and WAS solubilization. Under their optimal conditions, the EDC degradation rate constants during UV/H 2 O 2 oxidation were 45–197 times greater than those during UV irradiation and 11–53 times greater than those during H 2 O 2 oxidation. High dosage of H 2 O 2 and low pH were favorable for the degradation of EDCs. Under the conditions of pH = 3, UV wavelength = 253.7 nm, UV fluence rate = 0.069 mW cm −2 , and H 2 O 2 dosage = 0.5 mol L −1 , the removal efficiencies of E1, E2, EE2, E3, BPA, and NP in 2 min were 97%, 92%, 95%, 94%, 89%, and 67%, respectively. The hydroxyl radical (·OH) was proved to take the most important role for the removal of EDCs. Metal ions in sludge could facilitate the removal of EDCs during UV/H 2 O 2 oxidation. Fe, Ag, and Cu ions had more obvious effects compared with other metal ions. The overall role of HA was dependent on the balance between its competition as organics and its catalysis/photosensitization effects. These indicate that the sludge matrix plays an important role in the degradation of EDCs. - Highlights:

  1. Dynamic investigation of the diffusion absorption refrigeration system NH3-H2O-H2

    Directory of Open Access Journals (Sweden)

    Mohamed Izzedine Serge Adjibade

    2017-09-01

    Full Text Available This paper reports on a numerical and experimental study of a diffusion absorption refrigerator. The performance of the system is examined by computer simulation using MATLAB software and Engineering Equations Solver. A dynamic model is developed for each component of the system and solved numerically in order to predict the transient state of the diffusion absorption refrigeration. The experiment set included 0.04 m3 commercial absorption diffusion refrigerator working with the ammonia-water-hydrogen (NH3-H2O-H2 solution. The transient numerical results were validated with the experimental data. The investigations are focused on the dynamic profile of the temperature of each component. The results obtained agree with the experiment; the relative error between numerical and experimental models doesn’t exceed 15% for all temperatures of each component. The increase of the average ambient temperature from 23.04 °C to 32.56 °C causes an increase of the condensation temperature from 29.46 °C to 37.51 °C, and the best evaporation temperature obtained was 3 °C, with an ambient temperature of 23.04 °C. The results show that a minimum starting temperature of 152 °C and 63.8 W electric power are required to initiate the decrease of evaporation temperature.

  2. A nine-dimensional ab initio global potential energy surface for the H{sub 2}O{sup +} + H{sub 2} → H{sub 3}O{sup +} + H reaction

    Energy Technology Data Exchange (ETDEWEB)

    Li, Anyang; Guo, Hua, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2014-06-14

    An accurate full-dimensional global potential energy surface (PES) is developed for the title reaction. While the long-range interactions in the reactant asymptote are represented by an analytical expression, the interaction region of the PES is fit to more than 81 000 of ab initio points at the UCCSD(T)-F12b/AVTZ level using the permutation invariant polynomial neural network approach. Fully symmetric with respect to permutation of all four hydrogen atoms, the PES provides a faithful representation of the ab initio points, with a root mean square error of 1.8 meV or 15 cm{sup −1}. The reaction path for this exoergic reaction features an attractive and barrierless entrance channel, a submerged saddle point, a shallow H{sub 4}O{sup +} well, and a barrierless exit channel. The rate coefficients for the title reaction and kinetic isotope effect have been determined on this PES using quasi-classical trajectories, and they are in good agreement with available experimental data. It is further shown that the H{sub 2}O{sup +} rotational enhancement of reactivity observed experimentally can be traced to the submerged saddle point. Using our recently proposed Sudden Vector Projection model, we demonstrate that a rotational degree of freedom of the H{sub 2}O{sup +} reactant is strongly coupled with the reaction coordinate at this saddle point, thus unraveling the origin of the pronounced mode specificity in this reaction.

  3. The influence of H2O and CO2 on the reactivity of limestone for the oxidation of NH3

    DEFF Research Database (Denmark)

    Zijlma, G. J.; Jensen, Anker Degn; Johnsson, Jan Erik

    2000-01-01

    Although it is known that both H2O and CO2 reduce the catalytic activity of CaO, the kinetics of NO formation catalysed by CaO are often obtained without the presence of H2O or CO2. In this work, the catalytic activity for NH3 oxidation with three types of calcined limestone was tested under...... fluidised bed combustion conditions by adding H2O (0-12 vol%) and CO2 (0-16 vol%). All three types of limestones are active catalysts for the oxidation of NH3. When water is added the activity decreases sharply and already at 3 vol% water the NH3 conversion is reduced by 50%. When the water addition...... is stopped the water desorbs and the activity is restored. Addition of CO2 did not result in a decrease in the oxidation of NH3. Blocking of the active sites by adsorption of H2O is the main cause of the deactivation. A model with a Langmuir adsorption type was developed and both NO and NH3 exit...

  4. Removing polysaccharides-and saccharides-related coloring impurities in alkyl polyglycosides by bleaching with the H2O2/TAED/NaHCO3 system.

    Science.gov (United States)

    Yanmei, Liu; Jinliang, Tao; Jiao, Sun; Wenyi, Chen

    2014-11-04

    The effect of H2O2/TAED/NaHCO3 system, namely NaHCO3 as alkaline agent with the (tetra acetyl ethylene diamine (TAED)) TAED-activated peroxide system, bleaching of alkyl polyglycosides solution was studied by spectrophotometry. The results showed that the optimal bleaching conditions about H2O2/TAED/NaHCO3 system bleaching of alkyl polyglycosides solution were as follows: molar ratio of TAED to H2O2 was 0.06, addition of H2O2 was 8.6%, addition of NaHCO3 was 3.2%, bleaching temperature of 50-65 °C, addition of MgO was 0.13%, and bleaching time was 8h. If too much amount of NaHCO3 was added to the system and maintained alkaline pH, the bleaching effect would be greatly reduced. Fixing molar ratio of TAED to H2O2 and increasing the amount of H2O2 were beneficial to improve the whiteness of alkyl polyglycosides, but adding too much amount of H2O2 would reduce the transparency. In the TAED-activated peroxide system, NaHCO3 as alkaline agent and buffer agent, could overcome the disadvantage of producing black precipitates when NaOH as alkaline agent. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. 1,5-Dimethyl-4-(1-methyl-3-oxo-3-phenylprop-1-enylamino-2-phenyl-1H-pyrazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Hualing Zhu

    2011-07-01

    Full Text Available In the title compound, C21H21N3O2, an intramolecular N—H...O interaction generates an S(6 ring, which stablizes the enamine–keto tautomer. The S(6 ring makes dihedral angles of 33.07 (7, 56.50 (8 and 38.59 (8°, respectively, with the benzoylacetone benzene ring and the antipyrine pyrazole and benzene rings.

  6. Theoretical studies of the optical and EPR spectra for VO^{2+} in Na_3C_6H_5O_7·2H_2O single crystal

    Directory of Open Access Journals (Sweden)

    Ch.-Y. Li

    2015-06-01

    Full Text Available On the basis of the perturbation formulas for a d^1 configuration ion in a tetragonal crystal field, the three optical absorption bands and electron paramagnetic resonance (EPR parameters (g factors g_i and hyperfine structure constants A_i for i = || and ⊥, respectively of VO^{2+} in Na_3C_6H_5O_7·2H_2O (TSCD single crystals were studied using the perturbation theory method. By simulating the calculated optical and EPR spectra to the observed values, local structure parameters and negative signs of the hyperfine structure constants A_i of the octahedral (VO_6^{8-} cluster in TSCD single crystal can be obtained.

  7. Production of 34S-labeled gypsum (Ca34SO4.2H2O Produção de gesso (Ca34SO4.2H2O, marcado com 34S

    Directory of Open Access Journals (Sweden)

    Alexssandra Luiza Rodrigues Molina Rossete

    2006-08-01

    Full Text Available Agricultural gypsum (CaSO4.2H2O stands out as an effective source of calcium and sulfur, and to control aluminum saturation in the soil. Labeled as 34S it can elucidate important aspects of the sulfur cycle. Ca34SO4.2H2O was obtained by chemical reaction between Ca(OH2 and H2(34SO4, performed under slow agitation. The acid was produced by ion exchange chromatography using the Dowex 50WX8 cation exchange resin and a Na2(34SO4 eluting solution. After precipitation, the precipitate was separated and dried in a ventilated oven at 60ºC. From 2.2 L H2SO4 0.2 mol L-1 and 33.6 g Ca(OH2, 73.7 ± 0.6 g Ca34SO4.2H2O were produced on average in the tests, representing a mean yield of 94.6 ± 0.8%, with 98% purity. The 34SO2 gas was obtained from Ca34SO4.2H2O in the presence of NaPO3 in a high vacuum line and was used for the isotopic determination of S in an ATLAS-MAT model CH-4 mass spectrometer.O gesso agrícola (CaSO4.2H2O destaca-se como fonte eficiente de cálcio e enxofre e na redução da saturação de alumínio no solo. O 34S como traçador isotópico pode elucidar aspectos importantes no ciclo do enxofre. Para tanto o Ca34SO4.2H2O foi obtido por reação química entre o Ca(OH2 e solução de H2(34SO4, realizada sob agitação lenta. O ácido foi produzido por cromatografia de troca iônica, utilizando resina catiônica Dowex 50WX8 e solução eluente de Na2(34SO4. Após a precipitação foi separado o precipitado e realizada a secagem em estufa ventilada à temperatura de 60ºC. Nos testes, a partir de 2,2 L de H2SO4 0,2 mol L-1 e 33,6 g de Ca(OH2, foram produzidos em média 73,7 ± 0,6 g de Ca34SO4.2H2O representando um rendimento médio de 94,6 ± 0,8%, com pureza de 98%. A partir do Ca34SO4.2H2O na presença de NaPO3, em linha de alto vácuo, obteve-se o gás 34SO2 utilizado para a determinação isotópica do S no espectrômetro de massas ATLAS-MAT modelo CH-4.

  8. Tetraammineplatinum(II) aquapentachloroiridate(III) dihydrate, [Pt(NH3)4][IrCl5(H2O)

    International Nuclear Information System (INIS)

    Garnier, E.; Bele, M.

    1994-01-01

    The crystal is built up from planar Pt(NH 3 ) 4 2+ cations, octahedral IrCl 5 (H 2 O) 2- anions and two H 2 O molecules. The coordination of these ions is 6/6, thus leading to a NaCl crystal structure. Electrostatic interactions and N..Cl, N..O and N..N short contacts (possible hydrogen bonds) take part in the packing of the structure and form a three-dimensional network. (orig.)

  9. JRR-3 cold neutron source facility H2-O2 explosion safety proof testing

    International Nuclear Information System (INIS)

    Hibi, T.; Fuse, H.; Takahashi, H.; Akutsu, C.; Kumai, T.; Kawabata, Y.

    1990-01-01

    A cold Neutron Source (CNS) will be installed in Japan Research Reactor-3 (JRR-3) in Japan Atomic Energy Research Institute (JAERI) during its remodeling project. This CNS holds liquid hydrogen at a temperature of about 20 K as a cold neutron source moderator in the heavy water area of the reactor to moderate thermal neutrons from the reactor to cold neutrons of about 5 meV energy. In the hydrogen circuit of the CNS safety measures are taken to prevent oxygen/hydrogen reaction (H 2 -O 2 explosion). It is also designed in such manner that, should an H 2 -O 2 explosion take place, the soundness of all the components can be maintained so as not to harm the reactor safety. A test hydrogen circuit identical to that of the CNS (real components designed by TECHNICATOME of France) was manufactured to conduct the H 2 -O 2 explosion test. In this test, the detonation that is the severest phenomenon of the oxygen/hydrogen reaction took place in the test hydrogen circuit to measure the exerted pressure on the components and their strain, deformation, leakage, cracking, etc. Based on the results of this measurement, the structural strength of the test hydrogen circuit was analyzed. The results of this test show that the hydrogen circuit components have sufficient structural strength to withstand an oxygen/hydrogen reaction

  10. [(H2O)(terpy)Mn(μ-O)2Mn(terpy)(OH2)](NO3)3 (terpy = 2,2′:6,2″-terpyridine) and its relevance to the oxygen-evolving complex of photosystem II examined through pH dependent cyclic voltametry

    Science.gov (United States)

    Cady, Clyde W.; Shinopoulos, Katherine E.; Crabtree, Robert H.; Brudvig, Gary W.

    2010-01-01

    Photosynthetic water oxidation occurs naturally at a tetranuclear manganese center in the photosystem II protein complex. Synthetically mimicking this tetramanganese center, known as the oxygen-evolving complex (OEC), has been an ongoing challenge of bioinorganic chemistry. Most past efforts have centered on water-oxidation catalysis using chemical oxidants. However, solar energy applications have drawn attention to electrochemical methods. In this paper, we examine the electrochemical behavior of the biomimetic water-oxidation catalyst [(H2O)(terpy)Mn(μ-O)2Mn(terpy)(H2O)](NO3)3 [terpy = 2,2′:6′,2″-terpyridine] (1) in water under a variety of pH and buffered conditions and in the presence of acetate that binds to 1 in place of one of the terminal water ligands. These experiments will show that 1 not only exhibits proton-coupled electron-transfer reactivity analogous to the OEC, but also may be capable of electrochemical oxidation of water to oxygen. PMID:20372724

  11. Toluene and chlorobenzene dinitration over solid H3PO4/MoO3/SiO2 catalyst

    International Nuclear Information System (INIS)

    Adamiak, Joanna; Kalinowska-Alichnewicz, Dorota; Szadkowski, Michal; Skupinski, Wincenty

    2011-01-01

    Highlights: → A novel catalyst H 3 PO 4 /MoO 3 /SiO 2 was characterized and used in nitration. → On the surface domains of phosphomolybdic acid (HPM) are obtained. → Dinitrotoluene is obtained with very high yield i.e. 96 wt.% in mild conditions. → Dinitrochlorobenzene is obtained with only twelve-fold excess of nitric acid. → It is sulfuric acid free and solvent free nitration of aromatic compounds. - Abstract: A new catalyst, H 3 PO 4 /MoO 3 /SiO 2 , was prepared by modification of MoO 3 /SiO 2 using phosphoric acid. The characterization of the catalyst was performed using Infrared and Raman Spectroscopy, potentiometric titration and nitrogen adsorption-desorption methods. Molybdenum oxides were identified along with phosphomolybdic acid and polymolybdates on the modified surface. The suitability of the catalysts for toluene and chlorobenzene nitration in continuous process was examined. Toluene is effectively nitrated to dinitrotoluene (DNT) in one-stage process (96 wt.% of DNT in the product) and in mild conditions i.e. at room temperature and only with ten-fold excess of nitric acid. In chlorobenzene nitration only twelve-fold excess of nitric acid is needed to obtain as high yield as 95 wt.%. Most importantly, the novel catalysts we have developed, provide the opportunity for sulfuric acid- free nitration of aromatic compounds.

  12. Surface passivation by Al2O3 and a-SiNx: H films deposited on wet-chemically conditioned Si surfaces

    NARCIS (Netherlands)

    Bordihn, S.; Mertens, V.; Engelhart, P.; Kersten, K.; Mandoc, M.M.; Müller, J.W.; Kessels, W.M.M.

    2012-01-01

    The surface passivation of p- and n-type silicon by different chemically grown SiO2 films (prepared by HNO3, H2SO4/H2O2 and HCl/H2O2 treatments) was investigated after PECVD of a-SiNx:H and ALD of Al2O3 capping films. The wet chemically grown SiO2 films were compared to thermally grown SiO2 and the

  13. Aminosilanes derived from 1H-benzimidazole-2(3H)-thione

    Energy Technology Data Exchange (ETDEWEB)

    Palomo-Molina, Juliana [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico); García-Báez, Efrén V. [Unidad Profesional Interdisciplinaria de Biotecnología, Instituto Politécnico Nacional, Avenida Acueducto s/n, Barrio La Laguna Ticomán, México DF 07340 (Mexico); Contreras, Rosalinda [Departamento de Química, Centro de Investigación y de Estudios Avanzados del IPN, Apartado Postal 14-740, México DF 07000 (Mexico); Barrio La Laguna Ticomán, México DF 07340 (Mexico); Pineda-Urbina, Kayim; Ramos-Organillo, Angel, E-mail: aaramos@ucol.mx [Facultad de Ciencias Químicas, Universidad de Colima, Carretera Coquimatlán-Colima, Coquimatlán Colima 28400 (Mexico)

    2015-08-12

    In two trimethylsilyl-substituted 1H-benzimidazole-2(3H)-thiones, noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in one, and dimerization results in the formation of R{sub s} {sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings, in the second compound. Two new molecular structures, namely 1,3-bis(trimethylsilyl)-1H-benzimidazole-2(3H)-thione, C{sub 13}H{sub 22}N{sub 2}SSi{sub 2}, (2), and 1-trimethylsilyl-1H-benzimidazole-2(3H)-thione, C{sub 10}H{sub 14}N{sub 2}SSi, (3), are reported. Both systems were derived from 1H-benzimidazole-2(3H)-thione. Noncovalent C—H⋯π interactions between the centroid of the benzmidazole system and the SiMe{sub 3} groups form helicoidal arrangements in (2). Dimerization of (3) results in the formation of R{sub 2}{sup 2}(8) rings via N—H⋯S interactions, along with parallel π–π interactions between imidazole and benzene rings.

  14. Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

    International Nuclear Information System (INIS)

    Ahmad, Bhat Zahoor; Want, Basharat

    2016-01-01

    We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C 4 H 5 O 6 )(C 4 H 4 O 6 )][3H 2 O]. X-ray crystal structure analyses reveal that it crystallizes in the P4 1 2 1 2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

  15. Volume properties and refraction of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids lysine, threonine, and oxyproline (C60(C6H13N2O2)2, C60(C4H8NO3)2, and C60(C5H9NO2)2) at 25°C

    Science.gov (United States)

    Semenov, K. N.; Ivanova, N. M.; Charykov, N. A.; Keskinov, V. A.; Kalacheva, S. S.; Duryagina, N. N.; Garamova, P. V.; Kulenova, N. A.; Nabieva, A.

    2017-02-01

    Concentration dependences of the density of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids are studied by pycnometry. Concentration dependences of the average molar volumes and partial volumes of components (H2O and corresponding bisadducts) are calculated for C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems at 25°C. Concentration dependences of the indices of refraction of C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems are determined at 25°C. The concentration dependences of specific refraction and molar refraction of bisadducts and aqueous solutions of them are calculated.

  16. Completing the series. New coordination networks of composition {sup 3}{sub ∞}[RE{sub 2}(ADC){sub 3}(H{sub 2}O){sub 6}].2H{sub 2}O with RE = Pr, Nd, Sm, Eu, Tb, Dy, Ho, Er, Y and ADC{sup 2-} = acetylenedicarboxylate ({sup -}O{sub 2}C-C≡C-CO{sub 2}{sup -})

    Energy Technology Data Exchange (ETDEWEB)

    Gramm, Verena K.; Schuy, Andrea; Ruschewitz, Uwe [Institut fuer Anorganische Chemie, Koeln Univ. (Germany); Suta, Markus; Wickleder, Claudia [Anorganische Chemie, Universitaet Siegen (Germany); Sternemann, Christian [Fakultaet Physik / DELTA, Technische Universitaet Dortmund (Germany)

    2018-02-01

    The crystal structures of {sup 3}{sub ∞}[RE{sub 2}(ADC){sub 3}(H{sub 2}O){sub 6}].2H{sub 2}O (RE = Pr, Nd, Sm, Eu, Tb, Dy) were solved and refined from X-ray single crystal data. They crystallize in a structure type already known for RE = La, Ce and Gd (P1, no. 2, Z = 2), which is characterized by REO{sub 9} polyhedra forming dimeric units being the nodes of a 3D framework structure linked by ADC{sup 2-} anions ({sup -}O{sub 2}C-C≡C-CO{sub 2}{sup -} = acetylenedicarboxylate). From synchrotron powder diffraction data it was shown that isostructural coordination networks are formed for RE = Ho, Er, Y, whereas for RE = Tm, Yb, Lu a new structure type crystallizing in a highly complex crystal structure with a large orthorhombic unit cell is found. All compounds are obtained by slow evaporation of an aqueous solution containing RE(OAc){sub 3}.xH{sub 2}O and acetylenedicarboxylic acid (H{sub 2}ADC). The coordination networks of composition {sup 3}{sub ∞}[RE{sub 2}(ADC){sub 3}(H{sub 2}O){sub 6}].2H{sub 2}O were thoroughly investigated by thermal analysis and for RE = Eu, Tb, a strong red and green photoluminescence was observed and investigated by means of UV/Vis spectroscopy. (copyright 2018 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  17. Modelling of the solid state electrochromic system WO/sub 3//HSbO/sub 3/ x 2H/sub 2/O/Ni(OH)/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Lagzdons, J L; Bajars, G E; Lusis, A R [AN Litovskoj SSR, Vilnyus. Inst. Fiziki Poluprovodnikov

    1984-08-16

    The problem of compatibility of electrochromic materials (ECM) with the solid electrolyte and the selection of solid electrolytes has been studied by means of modelling. The model electrochromic system (ECS) containing cathodically coloring ECM (WO/sub 3/), anodically coloring ECM (Ni(OH)/sub 2/), and a solid proton electrolyte (HSbO/sub 3/ x 2H/sub 2/O), as well as ECS containing H/sub x/WO/sub 3/ as counterelectrode has been investigated by the aid of cyclic voltammograms. Results show the compatibility of both the cathodic (WO/sub 3/) and anodic (Ni(OH)/sub 2/) ECM with solid proton electrolyte. Effective electrochromic devices can be worked out on their basis.

  18. Reactions of electronically excited molecular nitrogen with H2 and H2O molecules: theoretical study

    Science.gov (United States)

    Pelevkin, Alexey V.; Sharipov, Alexander S.

    2018-05-01

    Comprehensive quantum chemical analysis with the usage of the second-order perturbation multireference XMCQDPT2 approach was carried out to study the processes in the   +  H2 and   +  H2O systems. The energetically favorable reaction pathways have been revealed based on the exploration of potential energy surfaces. It has been shown that the reactions   +  H2 and   +  H2O occur with small activation barriers and, primarily, lead to the formation of N2H  +  H and N2H  +  OH products, respectively. Further, the interaction of these species could give rise to the ground state and H2 (or H2O) products, however, the estimations, based on RRKM theory and dynamic reaction coordinate calculations, exhibited that the   +  H2 and   +  H2O reactions lead to the dissociative quenching predominately. Appropriate rate constants for revealed reaction channels have been estimated by using a canonical variational theory and capture approximation. Corresponding three-parameter Arrhenius expressions for the temperature range T  =  300  ‑  3000 K were reported.

  19. Activation of sp3-CH Bonds in a Mono(pentamethylcyclopentadienyl)yttrium Complex. X-ray Crystal Structures and Dynamic Behavior of Cp*Y(o-C6H4CH2NMe2)2 and Cp*Y[o-C6H4CH2NMe(CH2-μ)][μ-o-C6H4CH2NMe(CH2-μ)]YCp*[THF

    NARCIS (Netherlands)

    Booij, Martin; Kiers, Niklaas H.; Meetsma, Auke; Teuben, Jan H.; Smeets, Wilberth J.J.; Spek, Anthony L.

    1989-01-01

    Reaction of Y(o-C6H4CH2NMe2)3 (1) with Cp*H gives Cp*Y(o-C6H4CH2NMe2)2 (2), which crystallizes in the monoclinic space group P21/n (No. 14) with a = 18.607 (4) Å, b = 15.633 (3) Å, c = 8.861 (3) Å, β = 102.73 (3)°, and Z = 4. Least-squares refinement with 3006 independent reflections (F > 4.0σ(F))

  20. Preparation, Characterization, and Structure of Two Layered Molybdenum(VI) Phosphates: KMo(H 2O)O 2PO 4 and NH 4Mo(H 2O)O 2PO 4

    Science.gov (United States)

    Millini, Roberto; Carati, Angela

    1995-08-01

    New layered Mo(VI) compounds, KMo(H 2O)O 2PO 4 (I) and NH 4Mo(H 2O)O 2PO 4 (II), were synthesized hydrothermally and their structures were determined from single-crystal X-ray analysis. Compounds (I) and (II) are isostructural and crystallize in the monoclinic P2 1/ n space group with a = 12.353(3), b = 8.623(2), c = 5.841(1) Å, β = 102.78(1)°, V = 606.8(2) Å 3, Z = 4, and R = 0.027 ( Rw = 0.030) for compound (I) and a = 12.435(3), b = 8.761(2), c = 6.015(1), β = 103.45(1)°, V = 637.3(2) Å 3, Z = 4, and R = 0.040 ( Rw = 0.041) for compound (II). The structure consists of layers built up of eight- and four-membered rings resulting from the alternation of corner-sharing [MoO 6] octahedra and [PO 4] tetrahedra. The layers stack along the (1¯01) direction by intercalating K and NH 4 ions.

  1. Profiling of cytosolic and mitochondrial H2O2 production using the H2O2-sensitive protein HyPer in LPS-induced microglia cells.

    Science.gov (United States)

    Park, Junghyung; Lee, Seunghoon; Lee, Hyun-Shik; Lee, Sang-Rae; Lee, Dong-Seok

    2017-07-27

    Dysregulation of the production of pro-inflammatory mediators in microglia exacerbates the pathologic process of neurodegenerative disease. ROS actively affect microglia activation by regulating transcription factors that control the expression of pro-inflammatory genes. However, accurate information regarding the function of ROS in different subcellular organelles has not yet been established. Here, we analyzed the pattern of cytosolic and mitochondrial H 2 O 2 formation in LPS-activated BV-2 microglia using the H 2 O 2- sensitive protein HyPer targeted to specific subcellular compartments. Our results show that from an early time, cytosolic H 2 O 2 started increasing constantly, whereas mitochondrial H 2 O 2 rapidly increased later. In addition, we found that MAPK affected cytosolic H 2 O 2 , but not mitochondrial H 2 O 2 . Consequently, our study provides the basic information about subcellular H 2 O 2 generation in activated microglia, and a useful tool for investigating molecular targets that can modulate neuroinflammatory responses. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Relationship between interlayer hydration and photocatalytic water splitting of A'1-xNaxCa2Ta3O10.nH2O (A'=K and Li)

    International Nuclear Information System (INIS)

    Mitsuyama, Tomohiro; Tsutsumi, Akiko; Sato, Sakiko; Ikeue, Keita; Machida, Masato

    2008-01-01

    Partial replacement of alkaline metals in anhydrous KCa 2 Ta 3 O 10 and LiCa 2 Ta 3 O 10 was studied to control interlayer hydration and photocatalytic activity for water splitting under UV irradiation. A' 1-x Na x Ca 2 Ta 3 O 10 .nH 2 O (A'=K and Li) samples were synthesized by ion exchange of CsCa 2 Ta 3 O 10 in mixed molten nitrates at 400 deg. C. In K 1-x Na x Ca 2 Ta 3 O 10 .nH 2 O, two phases with the orthorhombic (C222) and tetragonal (I4/mmm) structures were formed at x≤0.7 and x≥0.5, respectively. Upon replacement by Na + having a larger enthalpy of hydration (ΔH h 0 ), the interlayer hydration occurred at x≥0.3 and the hydration number (n) was increased monotonically with an increase of x. Li 1-x Na x Ca 2 Ta 3 O 10 .nH 2 O showed a similar hydration behavior, but the phase was changed from I4/mmm (x 1-x Na x Ca 2 Ta 3 O 10 .nH 2 O exhibited the activity increasing in consistent with n, whereas Li 1-x Na x Ca 2 Ta 3 O 10 .nH 2 O exhibited the activity maximum at x=0.77, where the rates of H 2 /O 2 evolution were nearly doubled compared with those for end-member compositions (x=0 and 1). - Graphical abstract: The partial substitution of Na in the interlayer of anhydrous-layered perovskite has been found as useful structural modification toward highly active hydrated photocatalysts

  3. 2H(d,p)3H and 2H(d,n)3He reactions at sub-coulomb energies

    International Nuclear Information System (INIS)

    Tumino, A.; Spitaleri, C.; Mukhamedzhanov, A. M.; Typel, S.; Spartá, R.; Aliotta, M.; Kroha, V.; Hons, Z.; La Cognata, M.; Lamia, L.; Pizzone, R. G.; Mrazek, J.; Pizzone, R. G.; Rapisarda, G. G.; Romano, S.; Sergi, M. L.

    2012-01-01

    The 2 H( 3 He,p 3 H) 1 H and 2 H( 3 He,n 3 He) 1 H processes have been measured in quasi free kinematics to investigate for the first time the 2 H(d,p) 3 H and 2 H(d,n) 3 He reactions by means of the Trojan Horse Method. The 3 He+d experiment was performed at 18 MeV, corresponding the a d-d energy range from 1.5 MeV down to 2 keV. This range overlaps with the relevant region for Standard Big Bang Nucleosynthesis as well as with the thermal energies of future fusion reactors and deuterium burning in the Pre Main Sequence phase of stellar evolution. This is the first pioneering experiment in quasi free regime where the charged spectator is detected. Both the energy dependence and the absolute value of the bare nucleus S(E) factors have been extracted for the first time. They deviate by more than 15% from available direct data with new S(0) values of 57.4±1.8 MeVb for 3 H+p and 60.1±1.9 MeVb for 3 He+n. None of the existing fitting curves is able to provide the correct slope of the new data in the full range, thus calling for a revision of the theoretical description. This has consequences in the calculation of the reaction rates with more than a 25% increase at the temperatures of future fusion reactors.

  4. Study on the equilibrium in the MBr2-CH3OH-H2O system (M = Sr2+, Ba2+) at 25 0C

    International Nuclear Information System (INIS)

    Zlateva, I.; Stoev, M.

    1985-01-01

    The dehydration processes in the three-component system MBr 2 -CH 3 OH-H 2 O (M = Sr 2+ , Ba 2+ ) have been studied at 25 0 C by physio-chemical analyses. Crystallization fields for the lower crystal hydrates SrBr 2 x H 2 O and BaBr 2 x H 2 O have been found. The solubility curves exhibit complex-formation processes. The dehydration and solvation processes in three-component system such as MBr 2 -CH 3 OH-H 2 O at 25 0 C with M = Mg 2+ , Ca 2+ , Sr 2+ , Ba 2+ have been discussed in general terms. (author)

  5. The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)22H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4'-bipyridine).

    Science.gov (United States)

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

    2014-10-01

    Controlled heating of single crystals of the previously reported [Köferstein & Robl (2007). Z. Anorg. Allg. Chem. 633, 1127-1130] dihydrate {[Co(pht)(bpy)(H2O)22H2O}n, (II) [where pht is phthalate (C8H4O4) and bpy is 4,4'-bipyridine (C10H8N2)], produced a topotactic transformation into an unreported diaqua anhydrate, namely poly[diaqua(μ2-benzene-1,2-dicarboxylato-κ(2)O(1):O(2))(μ2-4,4'-bipyridine-κ(2)N:N')cobalt(II)], [Co(C8H4O4)(C10H8N2)(H2O)2]n, (IIa). The structural change consists of the loss of the two solvent water molecules linking the original two-dimensional covalent substructures which are the `main frame' of the monoclinic P2/n hydrate (strictly preserved during the transformation), with further reaccommodation of the latter. The anhydrate organizes itself in the orthorhombic system (space group Pmn2(1)) in a disordered fashion, where the space-group-symmetry restrictions are achieved only in a statistical sense, with mirror-related two-dimensional planar substructures, mirrored in a plane perpendicular to [100]. Thus, the asymmetric unit in the refined model is composed of two superimposed mirror-related `ghosts' of half-occupancy each. Similarities and differences with the parent dihydrate and some other related structures in the literature are discussed.

  6. Electrical properties of reactive-ion-sputtered Al{sub 2}O{sub 3} on 4H-SiC

    Energy Technology Data Exchange (ETDEWEB)

    Shukla, Madhup, E-mail: madhup.iit@gmail.com [Microelectronics and MEMS Laboratory, Electrical Engineering Department, Indian Institute of Technology Madras, Chennai 600036 (India); Dutta, Gourab [Microelectronics and MEMS Laboratory, Electrical Engineering Department, Indian Institute of Technology Madras, Chennai 600036 (India); Mannam, Ramanjaneyulu [Department of Physics and Nano Functional Materials Technology Centre, Indian Institute of Technology Madras, Chennai 600036 (India); DasGupta, Nandita [Microelectronics and MEMS Laboratory, Electrical Engineering Department, Indian Institute of Technology Madras, Chennai 600036 (India)

    2016-05-31

    Al{sub 2}O{sub 3} was deposited on n-type 4H-SiC by reactive-ion-sputtering (RIS) at room temperature using aluminum target and oxygen as a reactant gas. Post deposition oxygen annealing was carried out at a temperature of 1100 °C. Metal-oxide-semiconductor (MOS) test structures were fabricated on 4H-SiC using RIS-Al{sub 2}O{sub 3} as gate dielectric. The C-V characteristics reveal a significant reduction in flat band voltage for oxygen annealed RIS-Al{sub 2}O{sub 3} samples (V{sub fb} = 1.95 V) compared to as-deposited Al{sub 2}O{sub 3} samples (V{sub fb} > 10 V), suggesting a reduction in negative oxide charge after oxygen annealing. Oxygen annealed RIS-Al{sub 2}O{sub 3} samples also showed significant improvement in I-V characteristics compared to as-deposited RIS-Al{sub 2}O{sub 3} samples. A systematic analysis was carried out to investigate the leakage current mechanisms present in oxygen annealed RIS-Al{sub 2}O{sub 3} on 4H-SiC at higher gate electric field and at different operating temperature. For measurement temperature (T) < 303 K, Fowler–Nordheim (FN) tunneling was found to be the dominant leakage mechanism and for higher temperature (T ≥ 303 K), a combination of FN tunneling and Poole-Frenkel (PF) emission was confirmed. The improvement in I-V characteristics of oxygen annealed RIS-Al{sub 2}O{sub 3}/4H-SiC MOS devices is attributed to large effective barrier height (Φ{sub B} = 2.53 eV) at Al{sub 2}O{sub 3}/SiC interface, due to the formation of an interfacial SiO{sub 2} layer during oxygen annealing, as confirmed from X-ray Photoelectron Spectroscopy results. Further improvement in C-V characteristics for oxygen annealed RIS-Al{sub 2}O{sub 3}/4H-SiC MOS devices was observed after forming gas annealing at 400 °C. - Highlights: • O{sub 2} annealed RIS-Al{sub 2}O{sub 3} on 4H-SiC showed better performance than other reported result. • FN, FN + PF tunneling was found in O{sub 2} annealed RIS-Al{sub 2}O{sub 3} for different temp. ranges. • Al

  7. 2,2-Dimethyl-2,3-dihydropyrano[2,3-a]carbazol-4(11H-one

    Directory of Open Access Journals (Sweden)

    Makuteswaran Sridharan

    2008-11-01

    Full Text Available The title compound, C17H15NO2, was prepared from 1-hydroxycarbazole and 3,3-dimethylacrylic acid with a mixture of AlCl3 and POCl3 as the cyclization catalyst. Owing to the presence of the –CMe2– group, the molecule is not quite planar. In the crystal structre, strong N—H...O hydrogen bonds and weaker C—H...π interactions occur, and a slipped π–π stacking interaction [centroid–centroid separation = 3.8425 (8 Å] is also observed.

  8. Icariin Prevents H2O2-Induced Apoptosis via the PI3K/Akt Pathway in Rat Nucleus Pulposus Intervertebral Disc Cells.

    Science.gov (United States)

    Deng, Xiangyu; Chen, Sheng; Zheng, Dong; Shao, Zengwu; Liang, Hang; Hu, Hongzhi

    2017-01-01

    Icariin is a prenylated flavonol glycoside derived from the Chinese herb Epimedium sagittatum. This study investigated the mechanism by which icariin prevents H 2 O 2 -induced apoptosis in rat nucleus pulposus (NP) cells. NP cells were isolated from the rat intervertebral disc and they were divided into five groups after 3 passages: (A) blank control; (B) 200  μ M H 2 O 2 ; (C) 200  μ M H 2 O 2 + 20  μ M icariin; (D) 20  μ M icariin + 200  μ M H 2 O 2 + 25  μ M LY294002; (E) 200  μ M H 2 O 2 + 25  μ M LY294002. LY294002 is a selective inhibitor of the phosphoinositide 3-kinase (PI3K)/Akt signaling pathway. NP cell viability, apoptosis rate, intracellular reactive oxygen species levels, and the expression of AKT, p-AKT, p53, Bcl-2, Bax, caspase-3 were estimated. The results show that, compared with the control group, H 2 O 2 significantly increased NP cell apoptosis and the level of intracellular ROS. Icariin pretreatment significantly decreased H 2 O 2 -induced apoptosis and intracellular ROS and upregulated p-Akt and BCL-2 and downregulated caspase-3 and Bax. LY294002 abolished the protective effects of icariin. Our results show that icariin can attenuate H2O2-induced apoptosis in rat nucleus pulposus cells and PI3K/AKT pathway is at least partly included in this protection effect.

  9. Crystalline and amorphous H2O on Charon

    Science.gov (United States)

    Dalle Ore, Cristina M.; Cruikshank, Dale P.; Grundy, Will M.; Ennico, Kimberly; Olkin, Catherine B.; Stern, S. Alan; Young, Leslie A.; Weaver, Harold A.

    2015-11-01

    Charon, the largest satellite of Pluto, is a gray-colored icy world covered mostly in H2O ice, with spectral evidence for NH3, as previously reported (Cook et al. 2007, Astrophys. J. 663, 1406-1419 Merlin, et al. 2010, Icarus, 210, 930; Cook, et al. 2014, AAS/Division for Planetary Sciences Meeting Abstracts, 46, #401.04). Images from the New Horizons spacecraft reveal a surface with terrains of widely different ages and a moderate degree of localized coloration. The presence of H2O ice in its crystalline form (Brown & Calvin 2000 Science 287, 107-109; Buie & Grundy 2000 Icarus 148, 324-339; Merlin et al, 2010) along with NH3 is consistent with a fresh surface.The phase of H2O ice is a key tracer of variations in temperature and physical conditions on the surface of outer Solar System objects. At Charon’s surface temperature H2O is expected to be amorphous, but ground-based observations (e.g., Merlin et al. 2010) show a clearly crystalline signature. From laboratory experiments it is known that amorphous H2O ice becomes crystalline at temperatures of ~130 K. Other mechanisms that can change the phase of the ice from amorphous to crystalline include micro-meteoritic bombardment (Porter et al. 2010, Icarus, 208, 492) or resurfacing processes such as cryovolcanism.New Horizons observed Charon with the LEISA imaging spectrometer, part of the Ralph instrument (Reuter, D.C., Stern, S.A., Scherrer, J., et al. 2008, Space Science Reviews, 140, 129). Making use of high spatial resolution (better than 10 km/px) and spectral resolving power of 240 in the wavelength range 1.25-2.5 µm, and 560 in the range 2.1-2.25 µm, we report on an analysis of the phase of H2O ice on parts of Charon’s surface with a view to investigate the recent history and evolution of this small but intriguing object.This work was supported by NASA’s New Horizons project.

  10. Hydrophilic and mesoporous SiO{sub 2}-TiO{sub 2}-SO{sub 3}H system for fuel cell membrane applications

    Energy Technology Data Exchange (ETDEWEB)

    Hong, Lan-Young [Department of Fine Chemical Engineering and Chemistry, Chungnam National University, 220 Kung-dong, Yuseong-gu, Daejeon 305-764 (Korea, Republic of); Oh, Song-Yul [Department of Materials Science, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580 (Japan); Matsuda, Atsunori, E-mail: matsuda@ee.tut.ac.j [Department of Materials Science, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580 (Japan); Department of Electrical and Electronic Information Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580 (Japan); Lee, Chang-Soo [Department of Chemical Engineering, Chungnam National University, 220 Kung-dong, Yuseong-gu, Daejeon 305-764 (Korea, Republic of); Kim, Dong-Pyo, E-mail: dpkim@cnu.ac.k [Department of Fine Chemical Engineering and Chemistry, Chungnam National University, 220 Kung-dong, Yuseong-gu, Daejeon 305-764 (Korea, Republic of); Graduate School of Analytical Science and Technology, Chungnam National University, 220 Kung-dong, Yuseong-gu, Daejeon 305-764 (Korea, Republic of)

    2011-03-30

    Graphical abstract: The composite films containing SiO{sub 2}-TiO{sub 2}-SO{sub 3}H resin additives, with strong water retention capabilities, showed superior proton conductivity, even at 120 {sup o}C and 25% RH, as well as a slightly improved current density at 30% RH and 70 {sup o}C, when compared to costly Nafion film. Display Omitted Research highlights: The hydrophilic and mesoporous SiO{sub 2}-TiO{sub 2}-SO{sub 3}H resins have a potential to be used as alternative membrane source materials in PEFCs. The sulfonation for hydrophilicity is conducted via simple chelating chemistry between catecholic groups and surface Ti ions. The proton conductivity of SiO{sub 2}-TiO{sub 2}-SO{sub 3}H composite films is superior to the commercial Nafion film. - Abstract: Hydrophilic and mesoporous sulfonated SiO{sub 2}-TiO{sub 2}-SO{sub 3}H systems as new additives for fuel cell electrolyte membranes are directly synthesized by the binary sol-gel reaction of TEOS-TiCl{sub 4} and consecutive sulfonation with a hydrophilic generator, dihydroxy-m-benzenedisulfonic acid disodium salt. The sulfonation approach makes use of the simple chelating chemistry between the catecholic groups (dihydroxy benzene) and surface Ti ions of the inorganic ordered mesoporous SBA-15 structure. The system is successfully employed in fuel cell membrane applications with a composite Nafion membrane mixed with a mesoporous hydrophilic resin additive, and reveals an obvious enhancement of the proton conductivity at low humidity and elevated temperatures. This improvement was attributed to the excellent water retention capability of the hydrophilic mesoporous resin.

  11. Enhancement of CO Evolution by Modification of Ga2O3 with Rare-Earth Elements for the Photocatalytic Conversion of CO2 by H2O.

    Science.gov (United States)

    Tatsumi, Hiroyuki; Teramura, Kentaro; Huang, Zeai; Wang, Zheng; Asakura, Hiroyuki; Hosokawa, Saburo; Tanaka, Tsunehiro

    2017-12-12

    Modification of the surface of Ga 2 O 3 with rare-earth elements enhanced the evolution of CO as a reduction product in the photocatalytic conversion of CO 2 using H 2 O as an electron donor under UV irradiation in aqueous NaHCO 3 as a pH buffer, with the rare-earth species functioning as a CO 2 capture and storage material. Isotope experiments using 13 CO 2 as a substrate clearly revealed that CO was generated from the introduced gaseous CO 2 . In the presence of the NaHCO 3 additive, the rare-earth (RE) species on the Ga 2 O 3 surface are transformed into carbonate hydrates (RE 2 (CO 3 ) 3 ·nH 2 O) and/or hydroxycarbonates (RE 2 (OH) 2(3-x) (CO 3 ) x ) which are decomposed upon photoirradiation. Consequently, Ag-loaded Yb-modified Ga 2 O 3 exhibits much higher activity (209 μmol h -1 of CO) than the pristine Ag-loaded Ga 2 O 3 . The further modification of the surface of the Yb-modified Ga 2 O 3 with Zn afforded a selectivity toward CO evolution of 80%. Thus, we successfully achieved an efficient Ag-loaded Yb- and Zn-modified Ga 2 O 3 photocatalyst with high activity and controllable selectivity, suitable for use in artificial photosynthesis.

  12. Standard Molar Enthalpy of Formation of RE(C5H8NS2)3(o-phen)

    Institute of Scientific and Technical Information of China (English)

    MENG Xiang-Xin; GAO Sheng-Li; CHEN San-Ping; YANG Xu-Wu; XIE Gang; SHI Qi-Zhen

    2005-01-01

    Five solid ternary complexes of RE(C5H8NS2)3(o-phen) (RE=Ho, Er, Tm, Yb, Lu) have been synthesized in absolute ethanol by rare earth chloride low hydrate reacting with the mixed ligands of ammonium pyrrolidinedithiocarbamate (APDC) and 1,10-phenanthroline·H2O (o-phen·H2O) in the ordinary laboratory atmosphere without any cautions against moisture or air. IR spectra of the complexes showed that the RE3+ coordinated with six sulfur atoms of three PDC- and two nitrogen atoms of o-phen·H2O. It was assumed that the coordination number of RE3+was eight. The constant-volume combustion energies of the complexes, △cU, were determined as (-16788.46±7.74), (- 15434.53± 8.28), (- 15287.807.31), (- 15200.50±7.22) and (- 15254.34±6.61) kJ·mol-1, respectively, by a precise rotating-bomb calorimeter at 298.15 K. Its standard molar enthalpies of combustion, △cH m,and standard molar enthalpies of formation, △fH m, were calculated as (-16803.95 ±7.74), (-15450.02±8.28),(-15303.29±9.28), (-15215.99±7.22), (-15269.83±6.61) kJ·mol-1 and (-1115.42±8.94), (-2477.80±9.15), (-2619.95 ±10.44), (-2670.17 ± 8.22), ( -2650.06± 8.49) kJ·mol-1, respectively.

  13. U3Si2 behavior in H2O environments: Part II, pressurized water with controlled redox chemistry

    Science.gov (United States)

    Nelson, A. T.; Migdisov, A.; Wood, E. Sooby; Grote, C. J.

    2018-03-01

    Recent interest in U3Si2 as an advanced light water reactor fuel has driven assessment of numerous properties, but characterization of its response to H2O environments is sparse in available literature. The behavior of U3Si2 in H2O containing atmospheres is investigated and presented in a two-part series of articles. This work examines the behavior of U3Si2 following exposure to pressurized H2O at temperatures from 300 to 350 °C. Testing was performed using two autoclave configurations and multiple redox conditions. Use of solid state buffers to attain a controlled water chemistry is also presented as a means to test actinide-bearing systems. Buffers were used to vary the hydrogen concentration between 1 and 30 parts per million H2. Testing included UN, U3Si5, and UO2. Both UN and U3Si5 were found to rapidly pulverize in less than 50 h at 300 °C. Uranium dioxide was included as a control for the autoclave system, and was found to be minimally impacted by exposure to pressurized water at the conditions tested for extended time periods. Testing of U3Si2 at 300 °C found reasonable stability through 30 days in 1-5 ppm H2. However, pulverization was observed following 35 days. The redox condition of testing strongly affected pulverization. Characterization of the resulting microstructures suggests that the mechanism responsible for pulverization under more strongly reducing conditions differs from that previously identified. Hydride formation is hypothesized to drive this transition. Testing performed at 350 °C resulted in rapid pulverization of U3Si2 in under 50 h.

  14. Synthesis, crystal structure, and spectroscopic characterization of trans-bis[(mu-1,3-bis(4-pyridyl)propane)(mu-(3-thiopheneacetate-O))(3-thiopheneacetate-O)]dicopper(II), [[Cu2(O2CCH2C4H3S)4mu-(BPP)2

    Science.gov (United States)

    Marinho, Maria Vanda; Yoshida, Maria Irene; Guedes, Kassilio J; Krambrock, Klaus; Bortoluzzi, Adailton J; Hörner, Manfredo; Machado, Flávia C; Teles, Wagner M

    2004-02-23

    From the reaction between a dinuclear paddle-wheel carboxylate, namely [Cu2mu-(O2CCH2C4H3S)4] (1), and the flexible ligand 1,3-bis(4-pyridyl)propane (BPP) a neutral 2-D coordination polymer [[Cu2(O2CCH2C4H3S)4mu-(BPP)2

  15. Synthesis of Bi{sub 2}O{sub 3} architectures in DMF–H{sub 2}O solution by precipitation method and their photocatalytic activity

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Li-Li; Han, Qiao-Feng, E-mail: hanqiaofeng@njust.edu.cn; Zhao, Jin; Zhu, Jun-Wu; Wang, Xin, E-mail: wangx@njust.edu.cn; Ma, Wei-Hua

    2014-11-25

    Graphical abstract: Flowerlike α-Bi{sub 2}O{sub 3} architectures assembled by nanobrick-based petals with pineapple surface were firstly synthesized by precipitation method at room temperature in DMF–H{sub 2}O solution. - Highlights: • Nanobrick-based flowerlike Bi{sub 2}O{sub 3} crystals with pineapple surface were synthesized by precipitation method. • Good solubility of Bi(NO{sub 3}){sub 3} in DMF played a crucial role in the growth of flowerlike Bi{sub 2}O{sub 3}. • The growth mechanism of Bi{sub 2}O{sub 3} microcrystallites has been explained in detail. - Abstract: Well-crystalline flowerlike α-Bi{sub 2}O{sub 3} hierarchical architectures with pineapple-shaped petals have been synthesized by precipitation method at a volume ratio of DMF/H{sub 2}O of 5, where DMF and H{sub 2}O were used to dissolve Bi(NO{sub 3}){sub 3} and KOH, respectively. If the DMF/H{sub 2}O ratio was decreased to 2:1, 1:1 and 0:30, flower-, bundle- and dendrite-shaped α-Bi{sub 2}O{sub 3} microcrystallites aggregated by nanorods were formed, respectively. The simple synthetic route and thus obtained Bi{sub 2}O{sub 3} architectures of various morphologies provide a basis insight for their formation mechanism. The photocatalytic activity of the as-prepared Bi{sub 2}O{sub 3} particles for degradation of Rhodamine B (RhB) under visible-light irradiation was obviously influenced by their morphologies. Bi{sub 2}O{sub 3} of nanorod-based microstructures exhibited higher photodegradation activity than nanobrick-based ones, owing to higher light absorption and carrier separation efficiency in one-dimensional (1D) nanostructured materials.

  16. Studies on the experimental variables effects on rhodium catalyzed hydroformylation of unsaturated fatty esters and comparison of [RhH(CO)(PPh3)3] and [RhCl3.3H2O] as starting catalytic precursors

    International Nuclear Information System (INIS)

    Mendes, Ana N.F.; Gregorio, Jose R.; Rosa, Ricardo G. da

    2005-01-01

    Hydroformylation experiments were performed with technical-grade methyl oleate (MO) and soybean oil (SO) using [RhH(CO)(PPh 3 ) 3 ] and [RhCl 3 .3H 2 O] (double bond/Rh = 745) as catalyst precursors modified or not by triphenylphosphine. [RhH(CO)(PPh 3 ) 3 ] shows 100% conversion and 80-91% selectivity to aldehydes in only 4h for both substrates under mild conditions (100 deg C, 40 bar, CO/H 2 = 2:1, ligand/Rh = 10:1). Despite the rapid isomerization of the soybean oil, producing trans isomers and conjugated dienes, no effects were observed on its further conversion to aldehydes. The reaction of soybean oil conducted with pure [RhCl 3 .3H 2 O] produced only conjugated dienes, and when this precursor was modified with triphenylphosphine (ligand/Rh = 10:1) no reaction was observed at all. Curiously, yellow crystals corresponding to the complex [Rh(Cl)(CO)(PPh 3 ) 2 ] were quantitatively isolated at the end of the reaction. (author)

  17. 4-{(E-[2-(4-Iodobutoxybenzylidene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H-one

    Directory of Open Access Journals (Sweden)

    Hoong-Kun Fun

    2010-07-01

    Full Text Available The title Schiff base compound, C22H24IN3O2, adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9 and 50.54 (9°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intramolecular C—H...O hydrogen bond generates an S(6 ring motif. In the crystal structure, an intermolecular C—H...O hydrogen bond is also observed.

  18. Experimental Microkinetic Approach of De-NO x by NH 3 on V 2 O 5 /WO 3 /TiO 2 Catalysts. 4. Individual Heats of Adsorption of Adsorbed H 2 O Species on Sulfate-Free and Sulfated TiO 2 Supports

    KAUST Repository

    Giraud, Franç ois; Couble, Julien; Geantet, Christophe; Guilhaume, Nolven; Puzenat, Eric; Gros, Sé bastien; Porcheron, Lynda; Kanniche, Mohamed; Bianchi, Daniel

    2015-01-01

    © 2015 American Chemical Society. The present study is a part of an experimental microkinetic approach of the removal of NOx from coal-fired power plants by reduction with NH3 on V2O5/WO3/TiO2 catalysts (NH3-selective catalytic reduction, NH3-SCR). It is dedicated to the characterization of the heats of adsorption of molecularly adsorbed H2Oads species formed on sulfate-free and sulfated TiO2 supports. Water, which is always present during the NH3-SCR, may be in competition and/or react (formation of NH4+) with the adsorbed NH3 species controlling the coverage of the adsorbed intermediate species of the reaction. Mainly, an original experimental procedure named adsorption equilibrium infrared spectroscopy (AEIR) previously used for the adsorption of NH3 species on the same solids is adapted for the adsorption of H2O. At Ta = 300 K and for PH2 O ≤ 1 kPa, three main H2Oads species are formed (associated with a minor amount of dissociated H2O species) on the two TiO2 solids. The species are identified by the positions of their IR bands in the 3750-3000 cm-1 range. Considering the decreasing order of stability, they are (a) coordinated to strong (L2) and weak (L1) Lewis sites and denoted H2O ads-L2 and H2Oads-L1, respectively, and (b) hydrogen bonded to the H2Oads-L species and on O2-/OH sites of the solids (denoted H2Owads). The three species have a common well-defined δH2O IR band at a position in the range 1640-1610 cm-1 according to the total coverage of the surface. According to the AEIR method, the evolution of the intensity of this IR band during the increase in the adsorption temperature Ta in isobaric condition provides the evolution of the average coverage of the three species and then to their individual heats of adsorption as a function of their coverage. It is shown that there are no significant differences on the two TiO2 solids. In particular, the heat of adsorption of the H2Oads-L2 species varies from

  19. Experimental Microkinetic Approach of De-NO x by NH 3 on V 2 O 5 /WO 3 /TiO 2 Catalysts. 4. Individual Heats of Adsorption of Adsorbed H 2 O Species on Sulfate-Free and Sulfated TiO 2 Supports

    KAUST Repository

    Giraud, François

    2015-07-16

    © 2015 American Chemical Society. The present study is a part of an experimental microkinetic approach of the removal of NOx from coal-fired power plants by reduction with NH3 on V2O5/WO3/TiO2 catalysts (NH3-selective catalytic reduction, NH3-SCR). It is dedicated to the characterization of the heats of adsorption of molecularly adsorbed H2Oads species formed on sulfate-free and sulfated TiO2 supports. Water, which is always present during the NH3-SCR, may be in competition and/or react (formation of NH4+) with the adsorbed NH3 species controlling the coverage of the adsorbed intermediate species of the reaction. Mainly, an original experimental procedure named adsorption equilibrium infrared spectroscopy (AEIR) previously used for the adsorption of NH3 species on the same solids is adapted for the adsorption of H2O. At Ta = 300 K and for PH2 O ≤ 1 kPa, three main H2Oads species are formed (associated with a minor amount of dissociated H2O species) on the two TiO2 solids. The species are identified by the positions of their IR bands in the 3750-3000 cm-1 range. Considering the decreasing order of stability, they are (a) coordinated to strong (L2) and weak (L1) Lewis sites and denoted H2O ads-L2 and H2Oads-L1, respectively, and (b) hydrogen bonded to the H2Oads-L species and on O2-/OH sites of the solids (denoted H2Owads). The three species have a common well-defined δH2O IR band at a position in the range 1640-1610 cm-1 according to the total coverage of the surface. According to the AEIR method, the evolution of the intensity of this IR band during the increase in the adsorption temperature Ta in isobaric condition provides the evolution of the average coverage of the three species and then to their individual heats of adsorption as a function of their coverage. It is shown that there are no significant differences on the two TiO2 solids. In particular, the heat of adsorption of the H2Oads-L2 species varies from

  20. Neutron scattering studies of the H2a-H2b and (H3-H4)/sub 2/ histone complexes

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, R.D.

    1982-01-01

    Neutron scattering experiments have shown that both the (H3-H4)/sub 2/ and H2a-H2b histone complexes are quite asymmetric in solution. The (H3-H4)/sub 2/ tetramer is an oblate or flattened structure, with a radius of gyration almost as large as that of the core octamer. If the tetramer is primarily globular, it must have an axial ratio of about 1:5. It is more likely, however, that this asymmetry results in part from N-terminal arms that extend outward approximately within the major plane of the particle. If this is the case, less asymmetric models for the globular part of the tetramer, including a dislocated disk, can be made consistent with the scattering data. The H2a-H2b dimer, on the other hand, is an elongated structure. 48 references, 12 figures, 1 table.

  1. 9-(3-Bromo-5-chloro-2-hydroxyphenyl-10-(2-hydroxyethyl-3,6-diphenyl-3,4,9,10-tetrahydroacridine-1,8(2H,5H-dione

    Directory of Open Access Journals (Sweden)

    Mehmet Akkurt

    2014-06-01

    Full Text Available In the title compound, C33H27BrClNO4, the dihydropyridine ring adopts a flattened boat conformation. The molecular conformation is stabilized by an intramolecular O—H...O hydrogen bond, with an S(8 ring motif. In the crystal, O—H...O, C—H...O and C—H...Cl hydrogen bonds, and C—H...π interactions link the molecules, forming a three-dimensional network. In the acridinedione ring system, the two ring C atoms at the 2- and 3-positions, and the C atom at the 6-position and the atoms of the phenyl ring attached to the C atom at the 6-position are disordered over two sets of sites with occupancy ratios of 0.783 (5:0.217 (5 and 0.526 (18:0.474 (18, respectively.

  2. Tricyclic sesquiterpene copaene prevents H2O2-induced neurotoxicity

    Directory of Open Access Journals (Sweden)

    Hasan Turkez

    2014-02-01

    Full Text Available Aim: Copaene (COP, a tricyclic sesquiterpene, is present in several essential oils of medicinal and aromatic plants and has antioxidant and anticarcinogenic features. But, very little information is known about the effects of COP on oxidative stress induced neurotoxicity. Method: We used hydrogen peroxide (H2O2 exposure for 6 h to model oxidative stress. Therefore, this experimental design allowed us to explore the neuroprotective potential of COP in H2O2-induced toxicity in rat cerebral cortex cell cultures for the first time. For this purpose, methyl thiazolyl tetrazolium (MTT and lactate dehydrogenase (LDH release assays were carried out to evaluate cytotoxicity. Total antioxidant capacity (TAC and total oxidative stress (TOS parameters were used to evaluate oxidative changes. In addition to determining of 8-hydroxy-2-deoxyguanosine (8-OH-dG levels, the single cell gel electrophoresis (SCGE or comet assay was also performed for measuring the resistance of neuronal DNA to H2O2-induced challenge. Result: The results of this study showed that survival and TAC levels of the cells decreased, while TOS, 8-OH-dG levels and the mean values of the total scores of cells showing DNA damage increased in the H2O2 alone treated cultures. But pre-treatment of COP suppressed the cytotoxicity, genotoxicity and oxidative stress which were increased by H2O2. Conclusion: It is proposed that COP as a natural product with an antioxidant capacity in mitigating oxidative injuries in the field of neurodegenerative diseases. [J Intercult Ethnopharmacol 2014; 3(1.000: 21-28

  3. [3H]-labelling of hydroxyethyl groups - synthesis of S-(2-hydroxy [2-3H] ethyl) glutathione and of [3H]-melphalan

    International Nuclear Information System (INIS)

    Verny, M.; Nicolas, C.

    1988-01-01

    The easy preparation of 2-bromo [1- 3 H] ethanol allows the tritium labelling of molecules bearing S- or N-hydroxyethyl groups. Thus S-(2-hydroxy [2- 3 H] ethyl) glutathione and [ 3 H]-Melphalan were synthesised with specific radioactivities of around 10 mCi/mmol (370 MBq/mmol). These values could be theoretically raised to 10 Ci/mmol (370 GBq/mmol), according to the specific activity of the labelling precursor, sodium [ 3 H] borohydride. (author)

  4. Effect of pH on particles size and gas sensing properties of In_2O_3 nanoparticles

    International Nuclear Information System (INIS)

    Anand, Kanica; Thangaraj, Rengasamy; Singh, Ravi Chand

    2016-01-01

    In this work, indium oxide (In_2O_3) nanoparticles have been synthesized by co-precipitation method and the effect of pH on the structural and sensor response values of In_2O_3 nanoparticles has been reported. X-ray diffraction pattern (XRD) revealed the formation of cubic phase In_2O_3 nanoparticles. FESEM results indicate the formation of nearly spherical shape In_2O_3 nanoparticles. The band gap energy value changed with change in pH value and found to have highest value at pH 9. Indium oxide nanoparticles thus prepared were deposited as thick films on alumina substrates to act as gas sensors and their sensing response to ethanol vapors and LPG at 50 ppm was investigated at different operating temperatures. It has been observed that all sensors exhibited optimum response at 300°C towards ethanol and at 400°C towards LPG. In_2O_3 nanoparticles prepared at pH 9, being smallest in size as compared to other, exhibit highest sensor response (SR).

  5. Thermal spreading of MoO{sub 3} in H-ZY

    Energy Technology Data Exchange (ETDEWEB)

    Mosqueira, L., E-mail: mmosquei@imp.mx [Instituto Mexicano del Petroleo, Eje Central Norte, Lazaro Cardenas 152, San Bartolo Atepehuacan, 07730 Mexico, D.F. (Mexico); Angeles-Chavez, C. [Instituto Mexicano del Petroleo, Eje Central Norte, Lazaro Cardenas 152, San Bartolo Atepehuacan, 07730 Mexico, D.F. (Mexico); Torres-Garcia, E., E-mail: etorresg@imp.mx [Instituto Mexicano del Petroleo, Eje Central Norte, Lazaro Cardenas 152, San Bartolo Atepehuacan, 07730 Mexico, D.F. (Mexico)

    2011-04-15

    Research highlights: {yields} Molybdenum oxo-species were formed during thermally driven migration on H-ZY. {yields} Oxo-species were identified according to the edge energy (E{sub g}) values of bulk molybdenum oxide reference compounds. {yields} The migration occurred via MoO{sub 2}(OH){sub 2} species leading first to (MoO{sub 4}){sup 2-} and (Mo{sub 2}O{sub 7}){sup 2-} formation, and finally of (Mo{sub 7}O{sub 24}){sup 6-}. - Abstract: This work provides a structural, optical and kinetics approach to the molybdenum oxo-species formed during thermally driven migration on H-ZY starting from mechanical mixtures with MoO{sub 3}. The samples were characterized as a function of time of treatment by UV-vis diffuse reflectance, X-ray diffraction, N{sub 2} adsorption and scanning transmission electron microscopy (STEM). Local analysis of elemental compositions obtained from linear scan of characteristic X-ray signal show a direct evidence of molybdenum presence into the zeolite crystals. Ultraviolet absorption spectra were used to determine both the kinetics of the spreading and the speciation of MoO{sub x} in the H-ZY. Besides MoO{sub 3}, three surface molybdenum oxo-species were identified according to the edge energy (E{sub g}) values of bulk molybdenum oxide reference compounds. This study shows that the tetrahedral species prevailed on H-ZY. This is consistent with limitations in the migration and growth of MoO{sub x} in the channel structure of the zeolite. Kinetic study suggest that migration of MoO{sub x} in the H-ZY at low temperature (ca. 723 K) occurs across the formation and diffusion of hydrated species such as MoO{sub 2}(OH){sub 2}, which interact with the zeolite and form monomeric and dimeric structures (like (MoO{sub 4}){sup 2-} and (Mo{sub 2}O{sub 7}){sup 2-}). Migration of MoO{sub x} species in the H-ZY studied is significant even at 723 K and after very short periods of treatment (<5 min).

  6. A polysaccharide of Dendrobium officinale ameliorates H2O2-induced apoptosis in H9c2 cardiomyocytes via PI3K/AKT and MAPK pathways.

    Science.gov (United States)

    Zhang, Jing-Yi; Guo, Ying; Si, Jin-Ping; Sun, Xiao-Bo; Sun, Gui-Bo; Liu, Jing-Jing

    2017-11-01

    Dendrobium officinale is one valuable traditional Chinese medicine, which has skyscraping medicinal value. Polysaccharide is the main active ingredient in D. officinale; its antioxidant activity is a hot research topic nowadays. Oxidative stress plays an important role in the pathological progress of a variety of cardiovascular disease, as one of key factors of cardiomyocyte apoptosis. This research adopts a model of H 2 O 2 induction-H9c2 cardiomyocytes apoptosis, aiming to study the effect of Dendrobium officinale Polysaccharide (DOP-GY) for cardiomyocyte apoptosis caused by oxidative stress and its possible mechanism. Our results showed that pretreatment of DOP-GY (low dose: 6.25μg/mL, medium dose: 12.5μg/mL, high dose: 25μg/mL) followed by a 2h incubation with 200μM H 2 O 2 elevated the survival rate, cutted the LDH leakage, reduced lipid peroxidation damage, improved the activity of the endogenous antioxidant enzymes. In addition, the pretreatment of DOP-GY significantly inhibited the production of ROS, declined of the mitochondrial membrane potential, down-regulated pro-apoptosis protein and up-regulated anti-apoptosis protein. The protective effect was correlated with the PI3K/Akt and MAPK signal pathway. Collectively, these observations suggest that DOY-GY has the potential to exert cardioprotective effects against H 2 O 2 -induced H9c2 cardiomyocyte apoptosis. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Decolorization and Mineralization of Reactive Dyes, by the H2O2/UV Process With Electrochemically Produced H2O2

    NARCIS (Netherlands)

    Jeric, T.; Bisselink, R.J.M.; Tongeren, W. van; Marechal. A.M. Le

    2013-01-01

    Decolorization of Reactive Red 238, Reactive Orange 16, Reactive Black 5 and Reactive Blue 4 was studied in the UV/H2O2 process with H2O2 being produced electrochemically. The experimental results show that decolorization increased considerably when switching on the electrochemical production of

  8. Descent Without Modification? The Thermal Chemistry of H2O2 on Europa and Other Icy Worlds

    Science.gov (United States)

    Loeffler, Mark Josiah; Hudson, Reggie Lester

    2015-01-01

    The strong oxidant H2O2 is known to exist in solid form on Europa and is suspected to exist on several other Solar System worlds at temperatures below 200 K. However, little is known of the thermal chemistry that H2O2 might induce under these conditions. Here, we report new laboratory results on the reactivity of solid H2O2 with eight different compounds in H2O-rich ices. Using infrared spectroscopy, we monitored compositional changes in ice mixtures during warming. The compounds CH4 (methane), C3H4 (propyne), CH3OH (methanol), and CH3CN (acetonitrile) were unaltered by the presence of H2O2 in ices, showing that exposure to either solid H2O2 or frozen H2O+H2O2 at cryogenic temperatures will not oxidize these organics, much less convert them to CO2. This contrasts strongly with the much greater reactivity of organics with H2O2 at higher temperatures, and particularly in the liquid and gas phases. Of the four inorganic compounds studied, CO, H2S, NH3, and SO2, only the last two reacted in ices containing H2O2, NH3 making NHþ 4 and SO2 making SO2 4 by H+ and e - transfer, respectively. An important astrobiological conclusion is that formation of surface H2O2 on Europa and that molecule's downward movement with H2O-ice do not necessarily mean that all organics encountered in icy subsurface regions will be destroyed by H2O2 oxidation.

  9. Observations of interstellar H2O emission at 183 Gigahertz

    International Nuclear Information System (INIS)

    Waters, J.W.; Gustincic, J.J.; Kakar, R.K.; Kuiper, T.B.H.; Roscoe, H.K.; Swanson, P.N.; Rodriguez Kuiper, E.N.; Kerr, A.R.; Thaddeus, P.

    1980-01-01

    Line emission at 183 GHz by the 3 13 --2 20 rotational transition of water vapor has been detected from the Orion Nebula with the NASA Kuiper Airborne Observatory 91 cm telescope. The peak antenna temperature of the line is 15 K, its LSR velocity is 8 km s -1 , and its width is 15 km s -1 . The velocity profile has characteristics similar to those for CO:a narrow (approx.4 km s -1 ) ''spike'' centered at 9.5 km s -1 and a broad ''plateau'' with flaring wings centered at approx.8 km s -1 . Our 7'.5 antenna beam did not resolve the source. The 183 GHz H 2 O plateau emission appears enhanced above that expected for thermal excitation if it originates from the no greater than 1' region characteristic of plateau emission from all other observed molecules. The spike emission is consistent with an optically thick source of the approximated size of the well-known molecular ridge in Orion having the H 2 O in thermal equilibrium at Tapprox. =50 K. If this is the case, then the H 2 O column density giving rise to the spike is N/sub H/2/sub O/> or =3 x 10 17 cm -2 . An excitation calculation implies N/sub H/2/sub O/approx. =10 18 cm -2 for a source the size of the molecular ridge. These results imply that H 2 O is one of the more abundant species in the Orion Molecualr Cloud.H 2 O emission at 183 GHz was not detected in Sgr A, Sgr B2, W3, W43, W49, W51, DR 21, NGC 1333, NGC 7027, GL 2591, or the rho Oph cloud; it may have been detected in M17

  10. Catalase activity is stimulated by H2O2 in rich culture medium and is required for H2O2 resistance and adaptation in yeast ☆

    OpenAIRE

    Martins, Dorival; English, Ann M.

    2014-01-01

    Catalases are efficient scavengers of H2O2 and protect cells against H2O2 stress. Examination of the H2O2 stimulon in Saccharomyces cerevisiae revealed that the cytosolic catalase T (Ctt1) protein level increases 15-fold on H2O2 challenge in synthetic complete media although previous work revealed that deletion of the CCT1 or CTA1 genes (encoding peroxisomal/mitochondrial catalase A) does not increase the H2O2 sensitivity of yeast challenged in phosphate buffer (pH 7.4). This we attributed to...

  11. Synthesis, structure, optical, photoluminescence and magnetic properties of K2[Co(C2O4)2(H2O)2]·4H2O

    Science.gov (United States)

    Narsimhulu, M.; Hussain, K. A.

    2018-06-01

    The synthesis, crystal structure, optical, photoluminescence and magnetic behaviour of potassium bis(oxalato)cobaltate(II)tertrahydrate{K2[Co(C2O4)2(H2O)2]·4H2O} are described. The compound was grown at room temperature from mixture of aqueous solutions by slow evaporation method. The X-ray crystallographic data showed that the compound belongs to the monoclinic crystal system with P21/n space group and Z = 4. The UV-visible diffuse absorbance spectra exhibited bands at 253, 285 and 541 nm in the visible and ultraviolet regions. The optical band gap of the compound was estimated as 3.4 eV. At room temperature, an intense photoluminescence was observed from this material around 392 nm when it excited at 254 nm. The variable temperature dc magnetic susceptibility measurements exposed paramagnetic behaviour at high temperatures and antiferromagnetic ordering at low temperatures.

  12. Symmetry and topology code of the cluster self-assembly of framework MT structures of alumophosphates AlPO4(H2O)2 (metavariscite and variscite) and Al2(PO4)2(H2O)3 (APC)

    Science.gov (United States)

    Ilyushin, G. D.; Blatov, V. A.

    2017-03-01

    The supramolecular chemistry of alumophosphates, which form framework 3D MT structures from polyhedral AlO4(H2O)2 clusters with octahedral O coordination (of M polyhedra) and PO4 and AlO4 with tetrahedral O coordination (of T polyhedra), is considered. A combinatorial-topological modeling of the formation of possible types of linear (six types) and ring (two types) tetrapolyhedral cluster precursors M2T2 from MT monomers is carried out. Different versions of chain formation from linked (MT)2 rings (six types) are considered. The model, which has a universal character, has been used to simulate the cluster selfassembly of the crystal structure of AlPO4(H2O)2 minerals (metavariscite, m-VAR, and variscite, VAR) and zeolite [Al2(PO4)2(H2O)2] · H2O (APC). A tetrapolyhedral linear precursor is established for m-VAR and a ring precursor (MT)2 is established for VAR and APC. The symmetry and topology code of the processes of crystal structure self-assembly from cluster precursors is completely reconstructed. The functional role of the O-H···O hydrogen bonds is considered for the first time. The cluster self-assembly model explains the specific features of the morphogenesis of single crystals: m-VAR prisms, flattened VAR octahedra, and needleshaped APC square-base prisms.

  13. Ion-Molecule Reaction of Gas-Phase Chromium Oxyanions: CrxOyHz- + H2O

    International Nuclear Information System (INIS)

    Gianotto, Anita Kay; Hodges, Brittany DM; Benson, Michael Timothy; Harrington, Peter Boves; Appelhans, Anthony David; Olson, John Eric; Groenewold, Gary Steven

    2003-01-01

    Chromium oxyanions having the general formula CrxOyHz- play a key role in many industrial, environmental, and analytical processes, which motivated investigations of their intrinsic reactivity. Reactions with water are perhaps the most significant, and were studied by generating CrxOyHz- in the gas phase using a quadrupole ion trap secondary ion mass spectrometer. Of the ions in the Cr1OyHz envelope (y = 2, 3, 4; z = 0, 1), only CrO2- was observed to react with H2O, producing the hydrated CrO3H2- at a slow rate (∼0.07% of the ion-molecule collision constant at 310 K). CrO3-, CrO4-, and CrO4H- were unreactive. In contrast, Cr2O4-, Cr2O5-, and Cr2O5H2- displayed a considerable tendency to react with H2O. Cr2O4- underwent sequential reactions with H2O, initially producing Cr2O5H2- at a rate that was ∼7% efficient. Cr2O5H2- then reacted with a second H2O by addition to form Cr2O6H4- (1.8% efficient) and by OH abstraction to form Cr2O6H3- (0.6% efficient). The reactions of Cr2O5- were similar to those of Cr2O5H2-: Cr2O5- underwent addition to form Cr2O6H2- (3% efficient) and OH abstraction to form Cr2O6H- (<1% efficient). By comparison, Cr2O6- was unreactive with H2O, and in fact, no further H2O addition could be observed for any of the Cr2O6Hz- anions. Hartree-Fock ab initio calculations showed that reactive CrxOyHz- species underwent nucleophilic attack by the incoming H2O molecules, which produced an initially formed adduct in which the water O was bound to a Cr center. The experimental and computational studies suggested that Cr2OyHz- species that have bi- or tricoordinated Cr centers are susceptible to attack by H2O; however, when the metal becomes tetracoordinate, reactivity stops. For the Cr2OyHz- anions the lowest energy structures all contained rhombic Cr2O2 rings with pendant O atoms and/or OH groups. The initially formed [Cr2Oy- + H2O] adducts underwent H rearrangement to a gem O atom to produce stable dihydroxy structures. The calculations indicated that

  14. Simulation of technetium extraction behavior in UO2 (NO3)2-TcO4--HNO3-H2O/TBP-kerosene system

    International Nuclear Information System (INIS)

    Zhang Chunlong; He Hui; Chen Yanxin; Tang Hongbin

    2012-01-01

    By comparing and analyzing lots of reported data of technetium with the computing results, a modification function P(c 0 (U), t) was introduced to the existing distribution coefficient model of technetium, and a new mathematical model for simulating technetium extraction behavior in the system of UO 2 (NO 3 ) 2 -TcO 4 -HNO 3 -H 2 O/TBP- kerosene was established, as well as a computer program. The reliability of the program was verified by 179 sets of distribution coefficient data, and the results were found to agree well with experimental data. By comparing the reported data of technetium with the computing results, an evaluation was made to test the performance of the revised model. It turned out that the calculation results of the new model were more reliable than that of the one reported previously. The revised model and program can be the foundation to simulating technetium extraction behavior in the system of UO 2 (NO 3 ) 2 - TcO 4 - -HNO 3 -H 2 O/TBP-kerosene with the temperature scope from 10 to 60℃, U concentration from 0 to 280 g/L, and nitric acid concentration from 0.1 to 5 mol/L. (authors)

  15. Thermally activated 3D to 2D structural transformation of [Ni2(en)2(H2O)6(pyr)]·4H2O flexible coordination polymer

    International Nuclear Information System (INIS)

    Begović, Nebojša N.; Blagojević, Vladimir A.; Ostojić, Sanja B.; Radulović, Aleksandra M.; Poleti, Dejan; Minić, Dragica M.

    2015-01-01

    Thermally activated 3D to 2D structural transformation of the binuclear [Ni 2 (en) 2 (H 2 O) 6 (pyr)]·4H 2 O complex was investigated using a combination of theoretical and experimental methods. Step-wise thermal degradation (dehydration followed by release of ethylene diamine) results in two layered flexible coordination polymer structures. Dehydration process around 365 K results in a conjugated 2D structure with weak interlayer connectivity. It was shown to be a reversible 3D to 2D framework transformation by a guest molecule, and rehydration of the dehydration product occurs at room temperature in saturated water vapor. Rehydrated complex exhibits lower dehydration temperature, due to decreased average crystalline size, with higher surface area resulting in easier release and diffusion of water during dehydration. Thermal degradation of dehydration around 570 K, results in loss of ethylene diamine, producing a related 2D layered polymer structure, without interconnectivity between individual polymer layers. - Highlights: • Reversible 3D to 2D framework topochemical transformation on dehydration around 365 K. • Resulting polymer exhibits 2D layered structure with weak interlayer connectivity. • Dehydration is fully reversible in saturated water vapor at room temperature. • Further degradation around 570 K yields 2D polymer without interlayer connectivity. • 2D polymer exhibits conjugated electronic system

  16. Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.

    Science.gov (United States)

    Ziemkiewicz, Michael P; Pluetzer, Christian; Nesbitt, David J; Scribano, Yohann; Faure, Alexandre; van der Avoird, Ad

    2012-08-28

    First results are reported on overtone (v(OH) = 2 ← 0) spectroscopy of weakly bound H(2)-H(2)O complexes in a slit supersonic jet, based on a novel combination of (i) vibrationally mediated predissociation of H(2)-H(2)O, followed by (ii) UV photodissociation of the resulting H(2)O, and (iii) UV laser induced fluorescence on the nascent OH radical. In addition, intermolecular dynamical calculations are performed in full 5D on the recent ab initio intermolecular potential of Valiron et al. [J. Chem. Phys. 129, 134306 (2008)] in order to further elucidate the identity of the infrared transitions detected. Excellent agreement is achieved between experimental and theoretical spectral predictions for the most strongly bound van der Waals complex consisting of ortho (I = 1) H(2) and ortho (I = 1) H(2)O (oH(2)-oH(2)O). Specifically, two distinct bands are seen in the oH(2)-oH(2)O spectrum, corresponding to internal rotor states in the upper vibrational manifold of Σ and Π rotational character. However, none of the three other possible nuclear spin modifications (pH(2)-oH(2)O, pH(2)-pH(2)O, or oH(2)-pH(2)O) are observed above current signal to noise level, which for the pH(2) complexes is argued to arise from displacement by oH(2) in the expansion mixture to preferentially form the more strongly bound species. Direct measurement of oH(2)-oH(2)O vibrational predissociation in the time domain reveals lifetimes of 15(2) ns and <5(2) ns for the Σ and Π states, respectively. Theoretical calculations permit the results to be interpreted in terms of near resonant energy levels and intermolecular alignment of the H(2) and H(2)O wavefunctions, providing insight into predissociation dynamical pathways from these metastable levels.

  17. Preparation of H2TiO3-lithium adsorbent by the sol–gel process and its adsorption performance

    International Nuclear Information System (INIS)

    Zhang, Liyuan; Zhou, Dali; Yao, Qianqian; Zhou, Jiabei

    2016-01-01

    Graphical abstract: - Highlights: • Nano-Li 2 TiO 3 was synthesized with CH 3 COOLi and Ti(OC 4 H 9 ) 4 by the sol–gel process. • H 2 TiO 3 -lithium adsorbent was obtained by treating Li 2 TiO 3 with HCl. • Langmuir and Freundlich models were used to analyze the adsorption process. • The adsorption performance of the obtained adsorbent was studied. - Abstract: CH 3 COOLi and Ti(OC 4 H 9 ) 4 were employed as lithium and titanium sources, respectively to synthesize Li 2 TiO 3 by the sol–gel process, followed by treating with hydrochloric acid to yield H 2 TiO 3 -lithium adsorbent. Various concentrations of LiOH and lithium sources were used as adsorption liquid to carry out adsorption experiment, the data from which were analyzed by Langmuir and Freundlich models. The results indicate that the optimal calcination temperature is 650 °C, and Li 2 TiO 3 with particle size 60–80 nm is observed. The Li + drawn out ratio from Li 2 TiO 3 reaches 78.9%, and the dissolution of titanium ions can be as low as 0.07%. The protonated sample obtained has a lower basal spacing, while the crystal morphology is retained. The main factors affecting the adsorptive capacity are the Li + concentration and pH in the liquid. The adsorption process of H 2 TiO 3 -lithium adsorbent can be seen as a process including surface adsorption and ion exchange. Compared with Langmuir model, Freundlich model is more suitable for describing the actual adsorption process.

  18. Synthesis and crystal structure of 4-fluorobenzylammonium dihydrogen phosphate, [FC6H4CH2NH3]H2PO4

    Directory of Open Access Journals (Sweden)

    Ali Rayes

    2016-12-01

    Full Text Available The asymmetric unit of the title salt, [p-FC6H4CH2NH3]+·H2PO4−, contains one 4-fluorobenzylammonium cation and one dihydrogen phosphate anion. In the crystal, the H2PO4− anions are linked by O—H...O hydrogen bonds to build corrugated layers extending parallel to the ab plane. The FC6H4CH2NH3+ cations lie between these anionic layers to maximize the electrostatic interactions and are linked to the H2PO4− anions through N—H...O hydrogen bonds, forming a three-dimensional supramolecular network. Two hydrogen atoms belonging to the dihydrogen phosphate anion are statistically occupied due to disorder along the OH...HO direction.

  19. Tinnunculite, C5H4N4O3 · 2H2O: Occurrences on the Kola Peninsula and Redefinition and Validation as a Mineral Species

    Science.gov (United States)

    Pekov, I. V.; Chukanov, N. V.; Yapaskurt, V. O.; Belakovskiy, D. I.; Lykova, I. S.; Zubkova, N. V.; Shcherbakova, E. P.; Britvin, S. N.; Chervonnyi, A. D.

    2017-12-01

    Based on a study of samples found in the Khibiny (Mt. Rasvumchorr: the holotype) and Lovozero (Mts Alluaiv and Vavnbed) alkaline complexes on the Kola Peninsula, Russia, tinnunculite was approved by the IMA Commission on New Minerals, Nomenclature, and Classification as a valid mineral species (IMA no. 2015-02la) and, taking into account a revisory examination of the original material from burnt dumps of coal mines in the southern Urals, it was redefined as crystalline uric acid dihydrate (UAD), C5H4N4O3 · 2H2O. Tinnunculite is poultry manure mineralized in biogeochemical systems, which could be defined as "guano microdeposits." The mineral occurs as prismatic or tabular crystals up to 0.01 × 0.1 × 0.2 mm in size and clusters of them, as well as crystalline or microglobular crusts. Tinnunculite is transparent or translucent, colorless, white, yellowish, reddish or pale lilac. Crystals show vitreous luster. The mineral is soft and brittle, with a distinct (010) cleavage. D calc = 1.68 g/cm3 (holotype). Tinnunculite is optically biaxial (-), α = 1.503(3), β = 1.712(3), γ = 1.74(1), 2 V obs = 40(10)°. The IR spectrum is given. The chemical composition of the holotype sample (electron microprobe data, content of H is calculated by UAD stoichiometry) is as follows, wt %: 37.5 O, 28.4 C, 27.0 N, 3.8 Hcalc, total 96.7. The empirical formula calculated on the basis of (C + N+ O) = 14 apfu is: C4.99H8N4.07O4.94. Tinnunculite is monoclinic, space group (by analogy with synthetic UAD) P21/ c. The unit cell parameters of the holotype sample (single crystal XRD data) are a = 7.37(4), b = 6.326(16), c = 17.59(4) Å, β = 90(1)°, V = 820(5) Å3, Z = 4. The strongest reflections in the XRD pattern ( d, Å- I[ hkl]) are 8.82-84[002], 5.97-15[011], 5.63-24[102̅, 102], 4.22-22[112], 3.24-27[114̅,114], 3.18-100[210], 3.12-44[211̅, 211], 2.576-14[024].

  20. Electrochemical, H2O2-Boosted Catalytic Oxidation System

    Science.gov (United States)

    Akse, James R.; Thompson, John O.; Schussel, Leonard J.

    2004-01-01

    An improved water-sterilizing aqueous-phase catalytic oxidation system (APCOS) is based partly on the electrochemical generation of hydrogen peroxide (H2O2). This H2O2-boosted system offers significant improvements over prior dissolved-oxygen water-sterilizing systems in the way in which it increases oxidation capabilities, supplies H2O2 when needed, reduces the total organic carbon (TOC) content of treated water to a low level, consumes less energy than prior systems do, reduces the risk of contamination, and costs less to operate. This system was developed as a variant of part of an improved waste-management subsystem of the life-support system of a spacecraft. Going beyond its original intended purpose, it offers the advantage of being able to produce H2O2 on demand for surface sterilization and/or decontamination: this is a major advantage inasmuch as the benign byproducts of this H2O2 system, unlike those of systems that utilize other chemical sterilants, place no additional burden of containment control on other spacecraft air- or water-reclamation systems.

  1. Fucoxanthin prevents H2O2-induced neuronal apoptosis via concurrently activating the PI3-K/Akt cascade and inhibiting the ERK pathway.

    Science.gov (United States)

    Yu, Jie; Lin, Jia-Jia; Yu, Rui; He, Shan; Wang, Qin-Wen; Cui, Wei; Zhang, Jin-Rong

    2017-01-01

    Background : As a natural carotenoid abundant in chloroplasts of edible brown algae, fucoxanthin possesses various health benefits, including anti-oxidative activity in particular. Objective : In the present study, we studied whether fucoxanthin protected against hydrogen peroxide (H 2 O 2 )-induced neuronal apoptosis. Design : The neuroprotective effects of fucoxanthin on H 2 O 2 -induced toxicity were studied in both SH-SY5Y cells and primary cerebellar granule neurons. Results : Fucoxanthin significantly protected against H 2 O 2 -induced neuronal apoptosis and intracellular reactive oxygen species. H 2 O 2 treatment led to the reduced activity of phosphoinositide 3-kinase (PI3-K)/Akt cascade and the increased activity of extracellular signal-regulated kinase (ERK) pathway in SH-SY5Y cells. Moreover, fucoxanthin significantly restored the altered activities of PI3-K/Akt and ERK pathways induced by H 2 O 2 . Both specific inhibitors of glycogen synthase kinase 3β (GSK3β) and mitogen-activated protein kinase kinase (MEK) significantly protected against H 2 O 2 -induced neuronal death. Furthermore, the neuroprotective effects of fucoxanthin against H 2 O 2 -induced neuronal death were abolished by specific PI3-K inhibitors. Conclusions : Our data strongly revealed that fucoxanthin protected against H 2 O 2 -induced neurotoxicity via concurrently activating the PI3-K/Akt cascade and inhibiting the ERK pathway, providing support for the use of fucoxanthin to treat neurodegenerative disorders induced by oxidative stress.

  2. Complexing in the system Rb2SeO4-UO2SeO4-H2O

    International Nuclear Information System (INIS)

    Kuchumova, N.V.; Shtokova, I.P.; Serezhkina, L.B.; Serezhkin, V.N.

    1989-01-01

    Method of isothermal solubility at 25 deg C is used to study interaction of rubidium and uranyl selenates in aqueous solution. Formation of congruently soluble Rb 2 UO 2 (SeO 4 ) 2 x2H 2 O and Rb 2 (UO 2 ) 2 x(SeO 4 ) 3 x6H 2 O is stated. For the last compound crystallographic characteristics (a=10.668; b=14.935(9); c=13.891(7) A; β=104.94(1); Z=4, sp.gr. P2 1 /c) are determined. Thermal decomposition of a compound results in formation of Rb 2 U 2 O 7

  3. The protective mechanism of quercetin-3-O-β-D-glucuronopyranoside (QGC) in H2O2-induced injury of feline esophageal epithelial cells.

    Science.gov (United States)

    Sohn, Uy Soo; Lee, Se Eun; Lee, Sung Hee; Nam, Yoonjin; Hwang, Wan Kyunn; Sohn, Uy Dong

    2016-09-01

    Quercetin-3-O-β-D-glucuronopyranoside (QGC) is a flavonoid glucoside extracted from Rumex Aquaticus. Recent studies have shown that QGC exhibits anti-inflammatory, anti-oxidateve effect in vivo and cytoprotective effect in vitro. Reactive oxygen species (ROS), at low concentration, play role as a primary signal or second messenger, however, at high concentration, ROS are cytotoxic. In this study, we investigated the protective mechanism of QGC in H2O2-induced injury of Feline Esophageal Epithelial Cells. Primary-cultured feline esophagus cells were identified by an indirect immunofluorescent staining method using a cytokeratin monoclonal antibody. Cell viability was determined by the conventional MTT reduction assay. Western blot analysis was performed with specific antibodies to investigate the activation of MAPKs, NF-κB, and IκB-α, and the expression of COX-2. When the cells were exposed to 600 μM H2O2 medium for 24 h, cell viability decreased to 54 %. However, when cells were pretreated with 50-150 μM QGC for 12 h, the viability of cells exposed to H2O2 significantly increased in the dose dependent manner. QGC (50 μM, 12 h) also inhibited the expression of COX-2 induced by 10 μM H2O2 for 24 h. We found that treatment of H2O2 activated p38 MAPK and JNK, but not ERK. However QGC inhibited the H2O2-induced p38 MAPK and JNK phosphorylation. In addition, NF-κB was activated by H2O2 and translocated into the nucleus, but QGC inhibited the activation of NF-κB by blocking degradation of IκB. These data suggest that QGC reduces H2O2-induced COX-2 production by modulating the p38 MAPK, JNK, NF-κB signal pathway in feline esophageal epithelial cells.

  4. Syntheses and Thermal Behaviors of Rb(FOX-7)·H2O and Cs(FOX-7)·H2O

    International Nuclear Information System (INIS)

    Luo, Jinan; Xu, Kangzhen; Wang, Min; Ren, Xiaolei; Chen, Yongshun; Song, Jirong; Zhao, Fengqi

    2010-01-01

    Two new energetic organic alkali metal salts, 1,1-diamino-2,2-dinitroethylene rubidium salt [Rb(FOX-7)·H 2 O] and 1,1- diamino-2,2-dinitroethylene cesium salt [Cs(FOX-7)·H 2 O], were synthesized by reacting of 1,1-diamino-2,2-dinitroethylene (FOX-7) and rubidium chloride or cesium chloride in alkali methanol aqueous solution, respectively. The thermal behaviors of Rb(FOX-7)·H 2 O and Cs(FOX-7)·H 2 O were studied with DSC and TG methods. The critical temperatures of thermal explosion of the two compounds are 216.22 and 223.73 .deg. C, respectively. Specific heat capacities of the two compounds were determined with a micro-DSC method, and the molar heat capacities are 217.46 and 199.47 J mol -1 K -1 at 298.15 K, respectively. The adiabatic times-to-explosion were also calculated to be a certain value of 5.81 - 6.36 s for Rb(FOX-7)·H 2 O, and 9.92 - 10.54 s for Cs(FOX-7)·H 2 O. After FOX-7 becoming alkali metal salts, thermal decomposition temperatures of the compounds heighten with the rise of element period, but thermal decomposition processes become intense

  5. Exergetic and energetic comparison of LiCl-H_2O and LiBr-H_2O working pairs in a solar absorption cooling system

    International Nuclear Information System (INIS)

    Bellos, Evangelos; Tzivanidis, Christos; Antonopoulos, Kimon A.

    2016-01-01

    Highlights: • Two working pairs (LiCl-H_2O and LiBr-H_2O) are examined in a solar absorption chiller. • The examined single effect absorption chiller is driven by flat plate collectors. • The system is analyzed energetically and energetically for 3 ambient temperatures. • LiCl-H_2O performs better than LiBr-H_2O in all the examined cases. • The optimum operating temperature is lower for the case of pair LiCl-H_2O. - Abstract: The objective of this study is to investigate the use of an alternative working pair in a solar absorption cooling system. LiCl-H_2O is the new examined pair and it is compared energetically and exegetically with the conventional pair LiBr-H_2O, which is the most usual in air-conditioning applications. The simplest solar cooling system is analyzed in order to focus in the comparison between these working fluids. Specifically, flat plate collectors, coupled with a storage tank, feed the single effect absorption chiller which produces 250 kW cooling at 10 °C. The two pairs are examined parametrically for various heat source temperature levels and for three ambient temperature levels (25 °C, 30 °C and 35 °C). The minimization of the collecting area, which means maximum exergetic efficiency, is the optimization goal in every case. The final results show that LiCl-H_2O pair performs better in all cases by giving greater exergetic efficiency. More specifically, about 8% lower collecting area is required to cover the demanded cooling load with this working pair. Another interesting result is that the optimum heat source temperature for the LiCl-H_2O is roughly lower than the respective for the LiBr-H_2O. The system is analyzed in steady state with the commercial software Engineering Equator Solver (EES).

  6. Investigation of SiO{sub 2} film growth on 4H-SiC by direct thermal oxidation and postoxidation annealing techniques in HNO{sub 3} and H{sub 2}O vapor at varied process durations

    Energy Technology Data Exchange (ETDEWEB)

    Poobalan, Banu [Electronic Materials Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia); Moon, Jeong Hyun; Kim, Sang-Cheol; Joo, Sung-Jae; Bahng, Wook; Kang, In Ho; Kim, Nam-Kyun [Power Semiconductor Research Centre, Korea Electrotechnology Research Institute, PO Box 20, Changwon, Gyungnam 641120 (Korea, Republic of); Cheong, Kuan Yew, E-mail: cheong@eng.usm.my [Electronic Materials Research Group, School of Materials and Mineral Resources Engineering, Engineering Campus, Universiti Sains Malaysia, 14300 Nibong Tebal, Seberang Perai Selatan, Penang (Malaysia)

    2014-11-03

    This study has revealed that HNO{sub 3} and H{sub 2}O vapors can be utilized as direct thermal oxidation or postoxidation annealing agents at a temperature above 1000 °C; as they play a major role in simultaneous oxidation/nitridation/hydrogenation processes at the bulk oxide and SiO{sub 2}/SiC interface. The varied process durations of the above-mentioned techniques contribute to the development of thicker gate oxides for high power device applications with improved electrical properties, lower interface-state density and higher breakdown voltage as compared to oxides grown through a more conventional wet (H{sub 2}O vapor only) oxidation technique. The study highlights the effects of hydrogen and nitrogen species on the passivation of structural defects at the bulk oxide and the SiO{sub 2}/SiC interface, which are revealed through the use of Time-of-Flight Secondary Ion Mass Spectroscopy and X-ray Photoelectron Spectroscopy. The physical properties of the substrate after oxide removal show that the surface roughness decreases as the process durations increase with longer hours of H{sub 2}O and HNO{sub 3} vapor exposures on the samples, which is mainly due to the significant reduction of carbon content at the SiO{sub 2}/SiC interface. - Highlights: • Direct thermal oxidation and postoxidation annealing techniques in HNO{sub 3}/H{sub 2}O vapor • SiO{sub 2} film growth in H{sub 2}O/HNO{sub 3}vapor at varied process durations • Thicker SiO{sub 2} film growth via annealing than direct growth in HNO{sub 3}/H{sub 2}O vapor • Nitrogen and hydrogen as passivation elements in SiO{sub 2}/SiC interface and SiO{sub 2} bulk • Significant reduction of carbon and Si-dangling bonds at the SiC/SiO{sub 2} interface.

  7. Chemical synthesis, characterization studies and reactivity of a catalytic material based on ZrO2-H3PW12O40

    International Nuclear Information System (INIS)

    Hernandez Enriquez, Juan Manuel; Garcia Alamilla, Ricardo; Paramo Garcia, Ulises; Rodrigo, Rebeca Silva; Garcia Serrano, Luz Arcelia

    2013-01-01

    In this work, the preparation and characterization of materials such as zirconium oxide (ZrO 2 ) and phosphotungstic acid promoted zirconium oxide (ZrO 2 -H 3 PW 12 O 40 ) is presented. Physico-chemical characterization results showed that addition of H 3 PW 12 O 40 acted as both a textural and chemical promoter of zirconium oxide. The incorporation of phosphotungstic acid into the ZrO 2 matrix delayed the sintering of the material and stabilized ZrO 2 in the tetragonal phase. ZrO 2 acidity was also enhanced, developing strong acid sites on its surface. The Pt/ZrO 2 -H 3 PW 12 O 40 catalyst was active for n-pentane isomerization at 250 deg C, exhibiting high selectivity to iso-pentane (95%). This result is probably due to its suitable acidity (author)

  8. The system HoCl3-YCl3-H2O (25 deg C)

    International Nuclear Information System (INIS)

    Sorokina, A.A.; Yudina, N.G.

    1981-01-01

    By solubility method the system HoCl 3 -YCl 3 -H 2 O at 25 deg C has been studied. It is shown that in this system the continuous serie of solid solutions is formed. The liquid solutions of this system have been investigated by the isopiestic method. The values of activity coefficients, activity, free energy formation and excess free energy of solid solutions are calculated [ru

  9. Hydrated aluminophosphate (AlPO/sub 4/. 1. 5H/sub 2/O) with PO/sub 4/, AlO/sub 4/ and AlO/sub 4/(H/sub 2/O)/sub 2/ groups and encapsulated water

    Energy Technology Data Exchange (ETDEWEB)

    Pluth, J.J.; Smith, J.V.

    1986-09-15

    Aluminium phosphate hydrate, AlPO/sub 4/ /sub ./ 1.5H/sub 2/O, M/sub r/=148.98, orthorhombic, Pbca, a=19.3525(13), b=9.7272(7), c=9.7621(8) A, V=1837.7(1) A/sup 3/, Z=16, D/sub x/=2.15 g cm/sup -3/, lambda(CuK..cap alpha..)=1.5418 A, ..mu..=68.2 cm/sup -1/, F(000)=1200, Tproportional to 295 K, R=0.033 for 1530 diffractions. A 4-connected framework contains PO/sub 4/ tetrahedra interposed between AlO/sub 4/ tetrahedra and AlO/sub 4/(H/sub 2/O)/sub 2/ octahedra at the nodes of cross-linked alternate 6/sup 3/ and 4.8/sup 2/ nets. A two-dimensional channel system, limited by 8-rings, lies between adjacent 6/sup 3/ nets. One H/sub 2/O of each octahedron lies in a 6-ring, and the other forms a continuous chain with a third H/sub 2/O which is held in place only by hydrogen bonds.

  10. 2-(4-Hydroxyphenyl-1H-benzimidazol-3-ium chloride monohydrate

    Directory of Open Access Journals (Sweden)

    Jazmin E. González-Padilla

    2013-09-01

    Full Text Available The title molecular salt, C13H11N2O+·Cl−·H2O, crystallizes as a monohydrate. In the cation, the phenol and benzimidazole rings are almost coplanar, making a dihedral angle of 3.18 (4°. The chloride anion and benzimidazole cation are linked by two N+—H...Cl− hydrogen bonds, forming chains propagating along [010]. These chains are linked through O—H...Cl hydrogen bonds involving the water molecule and the chloride anion, which form a diamond core, giving rise to the formation of two-dimensional networks lying parallel to (10-2. Two π–π interactions involving the imidazolium ring with the benzene and phenol rings [centroid–centroid distances = 3.859 (3 and 3.602 (3 Å, respectively], contribute to this second dimension. A strong O—H...O hydrogen bond involving the water molecule and the phenol substituent on the benzimidazole unit links the networks, forming a three-dimensional structure.

  11. Structure and Dynamics in Formamide-(H2O)3: A Water Pentamer Analogue.

    Science.gov (United States)

    Blanco, Susana; Pinacho, Pablo; López, Juan Carlos

    2017-12-21

    Water self-association dominates the formation of microsolvated molecular clusters which may give rise to complex structures resembling those of pure water clusters. We present a rotational study of the complex formamide-(H 2 O) 3 formed in a supersonic jet and several monosubstituted isotopologues. Formamide and water molecules form a four-body sequential cycle through N-H···O, O-H···O, and O-H···O═C hydrogen bonds, resulting in a chiral structure with a nonplanar skeleton that can be overlapped to that of water pentamer. The analysis of the 14 N-nucleus quadrupole coupling effects shows the depletion of the electron density of the N atom lone pair with respect to the bare formamide that affects the amide group C-N and C═O distances. The study of the observed tunneling doublets shows that formamide-(H 2 O) 3 follows a path to invert its structure driven by the flipping of water subunits and passing through successive nonplanar configurations, a motion reminiscent of the pseudorotation of water pentamer.

  12. Effect of coatings on long term behaviour of a commercial stainless steel for solid oxide electrolyser cell interconnect application in H2/H2O atmosphere

    International Nuclear Information System (INIS)

    Ardigo, M.R.; Popa, I.; Chevalier, S.; Girardon, P.; Perry, F.; Laucournet, R.; Brevet, A.; Desgranges, C.

    2014-01-01

    K41X (AISI 441) stainless steel evidenced a high electrical conductivity after 3000 h ageing in H 2 /H 2 O side when used as interconnect for solid oxide electrolyser cells (SOEC) working at 800 C. Perovskite (La 1-x Sr x MnO 3-δ ) and spinel (Co 3 O 4 ) oxides coatings were applied on the surface of the ferritic steel for ageing at 800 C for 3000 h. Both coatings improved the behaviour of the steel and give interesting opportunities to use the K41X steel as interconnect for hydrogen production via high temperature steam electrolysis. Co 3 O 4 reduced into Co leading to a very good Area Specific Resistance (ASR) parameter, 0.038 Ωcm 2 . Despite a good ASR (0.06 Ωcm 2 ), La 1-x Sr x MnO 3-δ was less promising because it partially decomposed into MnO and La 2 O 3 during ageing in H 2 /H 2 O atmosphere. (authors)

  13. Synthesis and crystal structure of hydrogen phosphites RbH2PO3, CsH2PO3, and TlH2PO3

    International Nuclear Information System (INIS)

    Kosterina, E.V.; Troyanov, S.I.; Kemnits, Eh.; Aslanov, L.A.

    2001-01-01

    The crystal acid phosphites RbH 2 PO 3 , CsH 2 PO 3 and TlH 2 PO 3 were separated during reaction of Rb, Cs and Tl carbonates with phosphorous acid solution. The crystal structure of the compounds was analyzed by X-ray diffraction method at 150 K. CsH 2 PO 3 has a monoclinic system, a = 7.930(2), b = 8.929(2), c = 13.163(3) A, β = 104.84(3) Deg, V = 900.9(4) A 3 , Z 8, sp. gr. P2 1 /c, R 1 = 0.239. In the structure hydrogen bonds integrate the PHO 3 tetrahedrons in the unlimited zigzag chains [HPHO 3 ] n n- laying at the layers, which are alternate to the layers of metal cations. The layers of anion chains have a wavy form [ru

  14. Growth Oscillatory Zoning in Erythrite, Ideally Co3(AsO4)2·8H2O: Structural Variations in Vivianite-Group Minerals

    Energy Technology Data Exchange (ETDEWEB)

    Antao, Sytle M.; Dhaliwal, Inayat

    2017-08-01

    The crystal structure of an oscillatory zoned erythrite sample from Aghbar mine, Bou Azzer, Morocco, was refined using synchrotron high-resolution powder X-ray diffraction (HRPXRD) data, Rietveld refinement, space group C2/m, and Z = 2. The crystal contains two sets of oscillatory zones that appear to have developed during epitaxial growth. The unit-cell parameters obtained are a = 10.24799(3) Å, b = 13.42490(7) Å, c = 4.755885(8) Å, β = 105.1116(3)°, and V = 631.680(4) Å3. The empirical formula for erythrite, obtained with electron-probe micro-analysis (EPMA), is [Co2.78Zn0.11Ni0.07Fe0.04]Σ3.00(AsO4)2·8H2O. Erythrite belongs to the vivianite-type structure that contains M1O2(H2O)4 octahedra and M22O6(H2O)4 octahedral dimers that are linked by TO4 (T5+ = As or P) tetrahedra to form complex layers parallel to the (010) plane. These layers are connected by hydrogen bonds. The average O>[6] = 2.122(1) Å and average 2–O>[6] = 2.088(1) Å. With space group C2/m, there are two solid solutions: M3(AsO4)2·8H2O and M3(PO4)2·8H2O where M2+ = Mg, Fe, Co, Ni, or Zn. In these As- and P-series, using data from this study and from the literature, we find that their structural parameters evolve linearly with V and in a nearly parallel manner despite of the large difference in size between P5+ (0.170 Å) and As5+ (0.355 Å) cations. Average O>[4], O>[6], and 2–O>[6] distances increase linearly with V. The average O> distance is affected by M atoms, whereas the average O> distance is unaffected because it contains shorter and stronger P–O bonds. Although As- and P-series occur naturally, there is no structural reason why similar V-series vivianite-group minerals do not occur naturally or cannot be synthesized.

  15. Fabrication of porous silicon nanowires by MACE method in HF/H2O2/AgNO3 system at room temperature

    Science.gov (United States)

    2014-01-01

    In this paper, the moderately and lightly doped porous silicon nanowires (PSiNWs) were fabricated by the ‘one-pot procedure’ metal-assisted chemical etching (MACE) method in the HF/H2O2/AgNO3 system at room temperature. The effects of H2O2 concentration on the nanostructure of silicon nanowires (SiNWs) were investigated. The experimental results indicate that porous structure can be introduced by the addition of H2O2 and the pore structure could be controlled by adjusting the concentration of H2O2. The H2O2 species replaces Ag+ as the oxidant and the Ag nanoparticles work as catalyst during the etching. And the concentration of H2O2 influences the nucleation and motility of Ag particles, which leads to formation of different porous structure within the nanowires. A mechanism based on the lateral etching which is catalyzed by Ag particles under the motivation by H2O2 reduction is proposed to explain the PSiNWs formation. PMID:24910568

  16. Removal of Malachite Green dye from aqueous solution using MnFe2O4/Al2O3 Nanophotocatalyst by UV/H2O2 process

    Directory of Open Access Journals (Sweden)

    Davood Kaviani

    2016-04-01

    Full Text Available Background & Aims of the Study: Malachite Green (MG is the most commonly used substance for dying cotton, food & pharmacy industries, paper, leather and silk. On inhalation it can cause difficult breathing, while on the direct contact it may cause permanent injury of the eyes of human and animals, burning sensations, nausea, vomiting, profuse sweating, mental confusion and methemoglobinemia; also it can causes cancer in livers. The aim of this study is  the removal of Malachite Green (MG dye from aqueous solutions, using MnFe2O4/Al2O3 nanophotocatalyst by UV/H2O2 process which was used as a low cost method. Materials & Methods: In this research, photocatalytic decomposition of malachite green in water was done by nanocatalyst MnFe2O4/Al2O3 in discontinuous photoreactor under UV light and the injection of H2O2. In order to identify and analyze the provided catalyst, SEM image and XRD diffraction pattern were used. The effect of operational factors in the photocatalytic decomposition of the desired pollutant such as pH, the initial thickness of the dye, the thickness of H2O2 and the quantity of the catalyst were investigated. Results: The finding showed that the right conditions for the elimination of the pollutant included pH equals 4, the initial thickness of the dye being 10 ppm, the thickness of H2O2 being 250ppm, the amount of catalyst being 50mg, the Correlation Coefficient being 0.998 and the dye removal was 94 percent at the end of the experiment. the reaction of Malachite green decomposition was in terms of kinetics investigated through integral method as well; also it showed the kinetic reaction is the first type and the constant speed rate is K=0.047 min-1 . Conclusions: According to the results, because of the complexity of dye structure, biological system was not able to remove the dye as efficient as hybrid system of advanced oxidation processes UV/H2O2 with nanophotocatalyst as an efficient way to remove the Malachite green dye

  17. Improvement of H2S Sensing Properties of SnO2-Based Thick Film Gas Sensors Promoted with MoO3 and NiO

    Directory of Open Access Journals (Sweden)

    In Sung Son

    2013-03-01

    Full Text Available The effects of the SnO2 pore size and metal oxide promoters on the sensing properties of SnO2-based thick film gas sensors were investigated to improve the detection of very low H2S concentrations (<1 ppm. SnO2 sensors and SnO2-based thick-film gas sensors promoted with NiO, ZnO, MoO3, CuO or Fe2O3 were prepared, and their sensing properties were examined in a flow system. The SnO2 materials were prepared by calcining SnO2 at 600, 800, 1,000 and 1,200 °C to give materials identified as SnO2(600, SnO2(800, SnO2(1000, and SnO2(1200, respectively. The Sn(12Mo5Ni3 sensor, which was prepared by physically mixing 5 wt% MoO3 (Mo5, 3 wt% NiO (Ni3 and SnO2(1200 with a large pore size of 312 nm, exhibited a high sensor response of approximately 75% for the detection of 1 ppm H2S at 350 °C with excellent recovery properties. Unlike the SnO2 sensors, its response was maintained during multiple cycles without deactivation. This was attributed to the promoter effect of MoO3. In particular, the Sn(12Mo5Ni3 sensor developed in this study showed twice the response of the Sn(6Mo5Ni3 sensor, which was prepared by SnO2(600 with the smaller pore size than SnO2(1200. The excellent sensor response and recovery properties of Sn(12Mo5Ni3 are believed to be due to the combined promoter effects of MoO3 and NiO and the diffusion effect of H2S as a result of the large pore size of SnO2.

  18. Facile hydrothermal synthesis of polyhedral Fe{sub 3}O{sub 4} nanocrystals, influencing factors and application in the electrochemical detection of H{sub 2}O{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Yuan Kefeng [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China); Ni Yonghong, E-mail: niyh@mail.ahnu.edu.cn [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China); Zhang Li [College of Chemistry and Materials Science, Anhui Key Laboratory of Functional Molecular Solids, Anhui Normal University, Wuhu 241000 (China)

    2012-08-15

    Highlights: Black-Right-Pointing-Pointer Fe{sub 3}O{sub 4} polyhedra had been successfully synthesized by a facile hydrothermal technology. Black-Right-Pointing-Pointer The as-obtained product exhibited the room-temperature ferrimagnetic property. Black-Right-Pointing-Pointer The final product could be prepared into an electrochemical sensor for the detection of H{sub 2}O{sub 2}. - Abstract: Polyhedral Fe{sub 3}O{sub 4} nanocrystals have been successfully synthesized by a facile hydrothermal technique, employing FeSO{sub 4}{center_dot}7H{sub 2}O, N{sub 2}H{sub 4} and NH{sub 3}{center_dot}H{sub 2}O as the reactants without the assistance of any surfactant. The phase of the as-obtained Fe{sub 3}O{sub 4} was characterized by X-ray powder diffraction (XRD) and further proved by Rietveld refinement of XRD data. Energy dispersive spectrometry (EDS) and scanning electron microscopy (SEM) were used for the composition and morphology analyses of the final product. Some factors influencing the formation of polyhedral Fe{sub 3}O{sub 4} nanocrystals were systematically investigated, including the reaction temperature and time, and the original volume ratio of NH{sub 3}{center_dot}H{sub 2}O/N{sub 2}H{sub 4}{center_dot}H{sub 2}O. It was found that the as-prepared Fe{sub 3}O{sub 4} polyhedra exhibited a good electrochemical property in 0.1 M phosphate buffer solution (PBS) with pH 7.0 and could be prepared into an electrochemical sensor for the detection of H{sub 2}O{sub 2}. The linear response range of the sensor was 10.0 Multiplication-Sign 10{sup -6} to 140.0 Multiplication-Sign 10{sup -6} M and a sensitivity was 11.05 {mu}A/mM. Furthermore, the room-temperature magnetic property of the product was also investigated.

  19. Atomic-Scale View on the H2O Formation Reaction from H2 on O-Rich RuO2(110)

    DEFF Research Database (Denmark)

    Wei, Yinying; Martinez, Umberto; Lammich, Lutz

    2014-01-01

    The H2O formation reaction from H-2 on O-rich RuO2(110) was studied by temperature-programmed desorption and reaction (TPD/TPR) and scanning tunneling microscopy (STM) measurements and density functional theory (DFT) calculations. On the one hand, following H-2 adsorption at 270 K, our TPD/TPR me...

  20. High-Temperature Corrosion of T92 Steel in N{sub 2}/H{sub 2}O/H{sub 2}S-Mixed Gas

    Energy Technology Data Exchange (ETDEWEB)

    Shi, Yuke; Kim, Min Jung; Park, Soon Yong; Abro, M. Ali; Yadav, Poonam; Lee, Dong Bok [Sungkyunkwan University, Suwon (Korea, Republic of)

    2016-06-15

    The ASTM T92 steel was corroded at 600 ℃ and 800 ℃ at 1 atm of N{sub 2}/3.1%H{sub 2}O/2.42%H{sub 2}S-mixed gas. The formed scales were thick and fragile. They consisted primarily of the outer FeS scale and the inner (FeS, FeCr{sub 2}S{sub 4})-mixed scale containing a small amount of the Cr{sub 2}O{sub 3} scale. This indicated that corrosion occurred mainly via sulfidation rather than oxidation due to the H{sub 2}S gas. Since FeS was present throughout the whole scale, T92 steel was non-protective, displaying high corrosion rates.

  1. Hard-X-ray photoelectron spectroscopy of NaxCoO2.yH2O

    International Nuclear Information System (INIS)

    Chainani, A.; Yokoya, T.; Takata, Y.; Tamasaku, K.; Taguchi, M.; Shimojima, T.; Kamakura, N.; Horiba, K.; Tsuda, S.; Shin, S.; Miwa, D.; Nishino, Y.; Ishikawa, T.; Yabashi, M.; Kobayashi, K.; Namatame, H.; Taniguchi, M.; Takada, K.; Sasaki, T.; Sakurai, H.; Takayama-Muromachi, E.

    2005-01-01

    We study the bulk electronic structure of Na x CoO 2 .yH 2 O using Hard X-ray (HX, hν = 5.95KeV) synchrotron photoelectron spectroscopy (PES). The Co 2p core level spectra show well-separated Co 3+ and Co 4+ ions. Cluster calculations suggest low spin Co 3+ and Co 4+ character, and a moderate on-site Coulomb correlation energy U dd ∼3-5.5eV. Photon-dependent valence band PES identifies Co 3d and O 2p derived states, in near agreement with band structure calculations. We discuss the importance of HX-PES for studying correlated transition metal oxides

  2. Scalable cross-point resistive switching memory and mechanism through an understanding of H2O2/glucose sensing using an IrOx/Al2O3/W structure.

    Science.gov (United States)

    Chakrabarti, Somsubhra; Maikap, Siddheswar; Samanta, Subhranu; Jana, Surajit; Roy, Anisha; Qiu, Jian-Tai

    2017-10-04

    The resistive switching characteristics of a scalable IrO x /Al 2 O 3 /W cross-point structure and its mechanism for pH/H 2 O 2 sensing along with glucose detection have been investigated for the first time. Porous IrO x and Ir 3+ /Ir 4+ oxidation states are observed via high-resolution transmission electron microscope, field-emission scanning electron spectroscopy, and X-ray photo-electron spectroscopy. The 20 nm-thick IrO x devices in sidewall contact show consecutive long dc cycles at a low current compliance (CC) of 10 μA, multi-level operation with CC varying from 10 μA to 100 μA, and long program/erase endurance of >10 9 cycles with 100 ns pulse width. IrO x with a thickness of 2 nm in the IrO x /Al 2 O 3 /SiO 2 /p-Si structure has shown super-Nernstian pH sensitivity of 115 mV per pH, and detection of H 2 O 2 over the range of 1-100 nM is also achieved owing to the porous and reduction-oxidation (redox) characteristics of the IrO x membrane, whereas a pure Al 2 O 3 /SiO 2 membrane does not show H 2 O 2 sensing. A simulation based on Schottky, hopping, and Fowler-Nordheim tunneling conduction, and a redox reaction, is proposed. The experimental I-V curve matches very well with simulation. The resistive switching mechanism is owing to O 2- ion migration, and the redox reaction of Ir 3+ /Ir 4+ at the IrO x /Al 2 O 3 interface through H 2 O 2 sensing as well as Schottky barrier height modulation is responsible. Glucose at a low concentration of 10 pM is detected using a completely new process in the IrO x /Al 2 O 3 /W cross-point structure. Therefore, this cross-point memory shows a method for low cost, scalable, memory with low current, multi-level operation, which will be useful for future highly dense three-dimensional (3D) memory and as a bio-sensor for the future diagnosis of human diseases.

  3. Monte Carlo analysis of Pu-H2O and UO2-PuO2-H2O critical assemblies with ENDF/B-IV data

    International Nuclear Information System (INIS)

    Hardy, J. Jr.; Ullo, J.J.

    1981-04-01

    A set of critical experiments, comprising thirteen homogeneous Pu-H 2 O assemblies and twelve UO 2 -PuO 2 lattices, was analyzed with ENDF/B-IV data and the RCPO1 Monte Carlo program, which modeled the experiments explicitly. Some major data sensitivities were also evaluated. For the Pu-H 2 O assemblies, calculated K/sub eff/ averaged 1.011. The large (2.7%) scatter of K/sub eff/ values for these assemblies was attributed mostly to uncertainties in physical specifications since no clear trends of K/sub eff/ were evident and data sensitivities were insignificant. The UO 2 -PuO 2 lattices showed just one trend of K/sub eff/, which indicated an overprediction of U238 capture consistent with that observed for uranium-H 2 O experiments. There was however a approx. 1% discrepancy in calculated K/sub eff/ between the two sets of UO 2 -PuO 2 lattices studied

  4. Aquabis(3,5-dimethyl-1H-pyrazole-κN(oxalato-κ2O,O′copper(II

    Directory of Open Access Journals (Sweden)

    Andrii I. Buvailo

    2008-01-01

    Full Text Available In the title compound, [Cu(C2O4(C5H8N22(H2O], the CuII atom is coordinated in a slightly distorted square-pyramidal geometry by two N atoms belonging to the two 3,5-dimethyl-1H-pyrazole ligands, two O atoms of the oxalate anion providing an O,O′-chelating coordination mode, and an O atom of the water molecule occupying the apical position. The crystal packing shows a well defined layer structure. Intra-layer connections are realised through a system of hydrogen bonds while the nature of the inter-layer interactions is completely hydrophobic, including no hydrogen-bonding interactions.

  5. Luteolin Prevents H2O2-Induced Apoptosis in H9C2 Cells through Modulating Akt-P53/Mdm2 Signaling Pathway

    Directory of Open Access Journals (Sweden)

    Hong Chang

    2016-01-01

    Full Text Available Introduction. Luteolin, a falconoid compound in many Chinese herbs and formula, plays important roles in cardiovascular diseases. The underlying mechanism of luteolin remains to be further elaborated. Methods. A model of hydrogen peroxide- (H2O2- induced H9C2 cells apoptosis was established. Cell viabilities were examined with an MTT assay. 2′,7′-Dichlorofluorescin diacetate (DCFH-DA and flow cytometry were used to detect ROS level and apoptosis rate, respectively. The expressions of signaling proteins related to apoptosis were analyzed by western blot and mRNA levels were detected by real-time polymerase chain reaction (PCR. Quercetin was applied as positive drug. Results. Incubation with various concentrations of H2O2 (0, 50, 100, and 200 μM for 1 h caused dose-dependent loss of cell viability and 100 μM H2O2 reduced the cell viability to approximately 50%. Treatments with luteolin and quercetin protected cells from H2O2-induced cytotoxicity and reduced cellular ROS level and apoptosis rate. Moreover, luteolin could downregulate the expressions of Bax, caspase-8, cleaved-caspase-3, and p53 in apoptotic signaling pathway. Further study showed that the expressions of Akt, Bcl-2, and Mdm2 were upregulated by luteolin. Conclusion. Luteolin protects H9C2 cells from H2O2-induced apoptosis. The protective and antiapoptotic effects of luteolin could be mediated by regulating the Akt-P53/Mdm2 apoptotic pathway.

  6. Fabrication and assembly of two-dimensional TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures with type II band alignment for enhanced photocatalytic performance

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Tao [College of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052 (China); Wang, Yun, E-mail: yun.wang@griffith.edu.au [Centre for Clean Environment and Energy and Griffith School of Environment, Griffith University, Gold Coast, QLD, 4222 (Australia); Zhou, Xiaofang; Zheng, Xiaoli [College of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052 (China); Xu, Qun, E-mail: qunxu@zzu.edu.cn [College of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052 (China); Chen, Zhimin; Ren, Yumei; Yan, Bo [College of Materials Science and Engineering, Zhengzhou University, Zhengzhou, 450052 (China)

    2017-05-01

    Graphical abstract: 2D heterostructures of TiO{sub 2}/WO{sub 3H{sub 2}O nanosheets have been successfully fabricated with assistance of supercritical CO{sub 2} (SC CO{sub 2}). The formation of heterostructures is beneficial to effective separation of the electron-hole pairs, thus resulting in enhanced photocatalytic activity toward the high photocurrent under simulated solar light irradiation. - Highlights: • In this study we have successfully exfoliated ultrathin WO{sub 3H{sub 2}O nanosheets from tunsten acid(H{sub 2}WO{sub 4}) with supercritical CO{sub 2} (SC CO{sub 2}). • A novel type II 2D ultrathin TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures were fabricated with the assistance of SC CO{sub 2}. • The formation of TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures is beneficial to effective separation of the electron-hole pairs. • The photocurrent response and MO degradation of TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures exhibit significantly improvement. - Abstract: The recombination of photo-induced charges is one of the main issues to limit the large-scale applications in photocatalysis and photoelectrocatalysis. To improve the charge separation, we fabricate a novel type II 2D ultrathin TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures with the assistance of supercritical CO{sub 2} (SC CO{sub 2}) in this work. The as-fabricated heterostructures possess high photocatalytic activity for the degradation of methyl orange(MO) and high photocurrent response under simulated solar light (AM 1.5). For the TiO{sub 2}/WO{sub 3H{sub 2}O heterostructures, the MO solution could be degraded by 95.5% in 150 min, and the photocurrent density reaches to 6.5 μA cm{sup −2}, exhibiting a significant enhancement compared with pure TiO{sub 2} and WO{sub 3H{sub 2}O nanosheets.

  7. The mid-IR Absorption Cross Sections of α- and β-NAT (HNO3 · 3H2O) in the range 170 to 185 K and of metastable NAD (HNO3 · 2H2O) in the range 172 to 182 K

    Science.gov (United States)

    Iannarelli, R.; Rossi, M. J.

    2015-11-01

    Growth and Fourier transform infrared (FTIR) absorption in transmission of the title nitric acid hydrates have been performed in a stirred flow reactor (SFR) under tight control of the H2O and HNO3 deposition conditions affording a closed mass balance of the binary mixture. The gas and condensed phases have been simultaneously monitored using residual gas mass spectrometry and FTIR absorption spectroscopy, respectively. Barrierless nucleation of the metastable phases of both α-NAT (nitric acid trihydrate) and NAD (nitric acid dihydrate) has been observed when HNO3 was admitted to the SFR in the presence of a macroscopic thin film of pure H2O ice of typically 1 µm thickness. The stable β-NAT phase was spontaneously formed from the precursor α-NAT phase through irreversible thermal rearrangement beginning at 185 K. This facile growth scheme of nitric acid hydrates requires the presence of H2O ice at thicknesses in excess of approximately hundred nanometers. Absolute absorption cross sections in the mid-IR spectral range (700-4000 cm-1) of all three title compounds have been obtained after spectral subtraction of excess pure ice at temperatures characteristic of the upper troposphere/lower stratosphere. Prominent IR absorption frequencies correspond to the antisymmetric nitrate stretch vibration (ν3(NO3-)) in the range 1300 to 1420 cm-1 and the bands of hydrated protons in the range 1670 to 1850 cm-1 in addition to the antisymmetric O-H stretch vibration of bound H2O in the range 3380 to 3430 cm-1 for NAT.

  8. DFT studies of elemental mercury oxidation mechanism by gaseous advanced oxidation method: Co-interaction with H2O2 on Fe3O4 (111) surface

    Science.gov (United States)

    Zhou, Changsong; Song, Zijian; Zhang, Zhiyue; Yang, Hongmin; Wang, Ben; Yu, Jie; Sun, Lushi

    2017-12-01

    Density functional theory calculations have been carried out for H2O2 and Hg0 co-interaction on Fe3O4 (111) surface. On the Fetet1-terminated Fe3O4 (111) surface, the most favored configurations are H2O2 decomposition and produce two OH groups, which have strong interaction with Hg atom to form an OHsbnd Hgsbnd OH intermediate. The adsorbed OHsbnd Hgsbnd OH is stable and hardly detaches from the catalyst surface due to the highly endothermic process. A large amount of electron transfer has been found from Hg to the produced OH groups and has little irreversible effect on the Fe3O4 (111) surface. On the Feoct2-terminated Fe3O4 (111) surface, the Feoct2 site is more active than Fetet1 site. H2O2 decomposition and Hg0 oxidation processes are more likely to occur due to that the Feoct2 site both contains Fe2+ and Fe3+ cations. The calculations reveal that Hg0 oxidation by the OH radical produced from H2O2 is energetically favored. Additionally, Hg0 and H2O2 co-interaction mechanism on the Fe3O4 (111) interface has been investigated on the basis of partial local density of state calculation.

  9. Remarkably high apparent quantum yield of the overall photocatalytic H2O splitting achieved by utilizing Zn ion added Ga2O3 prepared using dilute CaCl2 solution.

    Science.gov (United States)

    Sakata, Yoshihisa; Hayashi, Takuya; Yasunaga, Ryō; Yanaga, Nobuyuki; Imamura, Hayao

    2015-08-21

    Remarkably high photocatalytic activity for the overall H2O splitting, where the activity was 32 mmol h(-1) for H2 production and 16 mmol h(-1) for O2 production under irradiation from a 450 W high-pressure Hg lamp and the apparent quantum yield (AQY) was 71% under irradiation at 254 nm, was achieved by utilizing a Rh(0.5)Cr(1.5)O3(Rh; 0.5 wt%)/Zn(3 mol%)-Ga2O3 photocatalyst when Ga2O3 was prepared using dilute CaCl2 aqueous solution having a concentration of 0.001 mol l(-1).

  10. H2 assisted NH3-SCR over Ag/Al2O3 for automotive applications

    DEFF Research Database (Denmark)

    Fogel, Sebastian

    -BEA can give a high NOx conversion in a broad temperature window without the need to dose H2 at higher temperatures. The aim of this study has been to investigate the combined Ag/Al2O3 and Fe-BEA catalyst system both at laboratory-scale and in full-scale enginebench testing. The catalysts were combined...... both in a sequential dual-bed layout and a dual-layer layout where the catalysts were coated on top of each other. The Ag/Al2O3 catalyst was also investigated with the aim of improving the sulphur tolerance and low-temperature activity by testing different alumina-supports. A large focus of this study...... the layers allowing diffusion of reaction intermediates between them. Ag/Al2O3 only and the combined Ag/Al2O3 – Fe-BEA systems were active during the transient NEDC. The NOx conversions were not very high which is related to the very low temperature of the NEDC and the lower than expected activity of the Ag...

  11. Dexmedetomidine attenuates H2O2-induced cell death in human osteoblasts.

    Science.gov (United States)

    Yoon, Ji-Young; Park, Jeong-Hoon; Kim, Eun-Jung; Park, Bong-Soo; Yoon, Ji-Uk; Shin, Sang-Wook; Kim, Do-Wan

    2016-12-01

    Reactive oxygen species play critical roles in homeostasis and cell signaling. Dexmedetomidine, a specific agonist of the α 2 -adrenoceptor, has been commonly used for sedation, and it has been reported to have a protective effect against oxidative stress. In this study, we investigated whether dexmedetomidine has a protective effect against H 2 O 2 -induced oxidative stress and the mechanism of H 2 O 2 -induced cell death in normal human fetal osteoblast (hFOB) cells. Cells were divided into three groups: control group-cells were incubated in normoxia without dexmedetomidine, hydrogen peroxide (H 2 O 2 ) group-cells were exposed to H 2 O 2 (200 µM) for 2 h, and Dex/H 2 O 2 group-cells were pretreated with dexmedetomidine (5 µM) for 2 h then exposed to H 2 O 2 (200 µM) for 2 h. Cell viability and apoptosis were evaluated. Osteoblast maturation was determined by assaying bone nodular mineralization. Expression levels of bone-related proteins were determined by western blot. Cell viability was significantly decreased in the H 2 O 2 group compared with the control group, and this effect was improved by dexmedetomidine. The Hoechst 33342 and Annexin-V FITC/PI staining revealed that dexmedetomidine effectively decreased H 2 O 2 -induced hFOB cell apoptosis. Dexmedetomidine enhanced the mineralization of hFOB cells when compared to the H 2 O 2 group. In western blot analysis, bone-related protein was increased in the Dex/H 2 O 2 group. We demonstrated the potential therapeutic value of dexmedetomidine in H 2 O 2 -induced oxidative stress by inhibiting apoptosis and enhancing osteoblast activity. Additionally, the current investigation could be evidence to support the antioxidant potential of dexmedetomidine in vitro.

  12. Synthesis and characterization of a pentadentate Schiff base N3O2 ligand and its neutral technetium(V) complex. X-ray structure of (N,N'-3-azapentane-1,5-diylbis(3-(1-iminoethyl)-6-methyl-2H-pyran-2,4(3H)-dionato)(3-)-O,O',N,N',N double-prime)oxotechnetium(V)

    International Nuclear Information System (INIS)

    Shuang Liu; Rettig, S.J.; Orvig, C.

    1991-01-01

    Preparations of a potentially pentadentate ligand, N,N'-3-azapentane-1,5-diylbis(3-(1-iminoethyl)-6-methyl-2H-pyran-2,4-(3H)-dione) (H 3 apa), and its neutral technetium(V) complex, [TcO(apa)], are described. The 13 C and 1 H NMR, infrared, optical, and mass spectra of the pentadentate ligand and its technetium(V) complex are reported. The X-ray structure of [TcO(apa)] has been determined. Crystals are orthorhombic, space group Pbca, with a = 12.833 (2) angstrom, b = 33.320 (5) angstrom, c = 9.942(4) angstrom, V = 4251 (2) angstrom, and Z = 8. The structure was solved by Patterson and Fourier methods and was refined by full-matrix least-squares procedures to R = 0.028 and R W = 0.032 for 4054 reflections with I ≥ 3σ(I). The technetium(V) complex has a highly distorted octahedral coordination geometry comprising a [TcO] 3+ core and the triply deprotonated pentadentate ligand wrapping around the metal center. One of the two oxygen donor atoms of the pentadentate ligand is located trans to the Tc double-bond O bond while the remaining four donor atoms, N 3 O, occupy the equatorial sites. The distance between the deprotonated N(1) atom to the Tc center is significantly shorter than a normal Tc-N single bond length of 2.10 angstroms, but longer than that for a Tc-N triple bond. 1 H NMR spectral data reveal a rigid solution structure for the complex, which undergoes no conformational and configurational exchange at temperatures up to 50C

  13. Reduction Mechanisms of Cu2+-Doped Na2O-Al2O3-SiO2 Glasses during Heating in H2 Gas.

    Science.gov (United States)

    Nogami, Masayuki; Quang, Vu Xuan; Ohki, Shinobu; Deguchi, Kenzo; Shimizu, Tadashi

    2018-01-25

    Controlling valence state of metal ions that are doped in materials has been widely applied for turning optical properties. Even though hydrogen has been proven effective to reduce metal ions because of its strong reducing capability, few comprehensive studies focus on practical applications because of the low diffusion rate of hydrogen in solids and the limited reaction near sample surfaces. Here, we investigated the reactions of hydrogen with Cu 2+ -doped Na 2 O-Al 2 O 3 -SiO 2 glass and found that a completely different reduction from results reported so far occurs, which is dominated by the Al/Na concentration ratio. For Al/Na glass body. For Al/Na > 1, on the other hand, the reduction of Cu 2+ ions occurred simultaneously with the formation of OH bonds, whereas the reduced Cu metal moved outward and formed a metallic film on glass surface. The NMR and Fourier transform infrared results indicated that the Cu 2+ ions were surrounded by Al 3+ ions that formed AlO 4 , distorted AlO 4 , and AlO 5 units. The diffused H 2 gas reacted with the Al-O - ···Cu + units, forming Al-OH and metallic Cu, the latter of which moved freely toward glass surface and in return enhanced H 2 diffusion.

  14. Tiberiobardiite, Cu9Al(SiO3OH2(OH12(H2O6(SO41.5·10H2O, a New Mineral Related to Chalcophyllite from the Cretaio Cu Prospect, Massa Marittima, Grosseto (Tuscany, Italy: Occurrence and Crystal Structure

    Directory of Open Access Journals (Sweden)

    Cristian Biagioni

    2018-04-01

    Full Text Available The new mineral species tiberiobardiite, ideally Cu9Al(SiO3OH2(OH12(H2O6(SO41.5·10H2O, has been discovered in the Cretaio Cu prospect, Massa Marittima, Grosseto, Tuscany, Italy, as very rare, light green, vitreous, tabular {0001}, pseudo-hexagonal crystals, up to 200 μm in size and 5 μm in thickness, associated with brochantite. Electron microprobe analysis gave (in wt %, average of 5 spot analyses: SO3 10.37, P2O5 3.41, As2O5 0.05, SiO2 8.13, Al2O3 5.54, Fe2O3 0.74, CuO 62.05, and ZnO 0.03, for a total of 90.32. Based on an idealized O content of 42 atoms per formula unit, assuming the presence of 16 H2O groups and 13.5 cations (without H, the empirical formula of tiberiobardiite is (Cu8.69Al0.21Fe0.10Σ9.00Al1.00(Si1.51P0.54Σ2.05S1.44O12.53(OH13.47·16H2O. The main diffraction lines, corresponding to multiple hkl indices, are [d in Å (relative visual intensity]: 9.4 (s, 4.67 (s, 2.576 (m, 2.330 (m, and 2.041 (mw. The crystal structure study revealed tiberiobardiite to be trigonal, space group R 3 ¯ , with unit-cell parameters a = 10.6860(4, c = 28.3239(10 Å, V = 2801.0(2 Å3, and Z = 3. The crystal structure was refined to a final R1 = 0.060 for 1747 reflections with Fo > 4σ (Fo and 99 refined parameters. Tiberiobardiite is the Si-analogue of chalcophyllite, with Si4+ replacing As5+ through the coupled substitution As5+ + O2− = Si4+ + (OH−. The name tiberiobardiite honors Tiberio Bardi (b. 1960 for his contribution to the study of the mineralogy of Tuscany.

  15. A two-dimensional yttrium phthalate coordination polymer, [Y4(H2O ...

    Indian Academy of Sciences (India)

    Unknown

    polymer, [Y4(H2O)2(C8H4O4)6]∞, I. The Y ions in I are present in four different ... Co etc., the analogous lanthanide ions are also being investigated.2–10 The .... O(18). –237(3). –913(3). 7101(2). 37(1). O(19). –3693(3). –1348(3). 10459(3).

  16. Preparation, structure study and electrochemistry of layered H2V3O8 materials

    DEFF Research Database (Denmark)

    Sarkar, Sudeep; Bhowmik, Arghya; Pan, Jaysree

    2016-01-01

    The present study explores H2V3O8 as high capacity cathode material for lithium-ion batteries (LIB's). Despite having high discharge capacity, H2V3O8 material suffers from poor electrochemical stability for prolonged cycle life. Ultra-long H2V3O8 nanobelts with ordered crystallographic patterns...

  17. Novel 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives: a patent review (2008 - 2011).

    Science.gov (United States)

    Ferreira, Vitor F; da Rocha, David R; da Silva, Fernando C; Ferreira, Patrícia G; Boechat, Núbia A; Magalhães, Jorge L

    2013-03-01

    The triazoles represent a class of five-membered heterocyclic compounds of great importance for the preparation of new drugs with diverse biological activities because they may present several structural variations with the same numbers of carbon and nitrogen atoms. Due to the success of various triazoles that entered the pharmaceutical market and are still being used in medicines, many companies and research groups have shown interest in developing new methods of synthesis and biological evaluation of potential uses for these compounds. In this review, the authors explored aspects of patents for the 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole families, including prototypes being considered in clinical studies between 2008 and 2011. The triazoles have been studied for over a century as an important class of heterocyclic compounds and still attract considerable attention due to their broad range of biological activities. More recently, there has been considerable interest in the development of novel triazoles with anti-inflammatory, antiplatelet, antimicrobial, antimycobacterial, antitumoral and antiviral properties and activity against several neglected diseases. This review emphasizes recent perspective and advances in the therapeutically active 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivative patents between 2008 and 2011, covering the development of new chemical entities and new pharmaceuticals. Many studies have focused on these compounds as target structures and evaluated them in several biological targets. The preparation of 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives brings to light several issues. There is a need to find new, more efficient preparations for these triazoles that take into consideration current issues in green chemistry, energy saving and sustainability. New diseases are discovered and new viruses and bacteria continue to challenge mankind, so it is imperative to find new prototypes for these

  18. Isotope analysis of diamond-surface passivation effect of high-temperature H{sub 2}O-grown atomic layer deposition-Al{sub 2}O{sub 3} films

    Energy Technology Data Exchange (ETDEWEB)

    Hiraiwa, Atsushi, E-mail: hiraiwa@aoni.waseda.jp, E-mail: qs4a-hriw@asahi-net.or.jp [Institute for Nanoscience and Nanotechnology, Waseda University, 513 Waseda-tsurumaki, Shinjuku, Tokyo 162-0041 (Japan); Saito, Tatsuya; Matsumura, Daisuke; Kawarada, Hiroshi, E-mail: kawarada@waseda.jp [Faculty of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555 (Japan)

    2015-06-07

    The Al{sub 2}O{sub 3} film formed using an atomic layer deposition (ALD) method with trimethylaluminum as Al precursor and H{sub 2}O as oxidant at a high temperature (450 °C) effectively passivates the p-type surface conduction (SC) layer specific to a hydrogen-terminated diamond surface, leading to a successful operation of diamond SC field-effect transistors at 400 °C. In order to investigate this excellent passivation effect, we carried out an isotope analysis using D{sub 2}O instead of H{sub 2}O in the ALD and found that the Al{sub 2}O{sub 3} film formed at a conventional temperature (100 °C) incorporates 50 times more CH{sub 3} groups than the high-temperature film. This CH{sub 3} is supposed to dissociate from the film when heated afterwards at a higher temperature (550 °C) and causes peeling patterns on the H-terminated surface. The high-temperature film is free from this problem and has the largest mass density and dielectric constant among those investigated in this study. The isotope analysis also unveiled a relatively active H-exchange reaction between the diamond H-termination and H{sub 2}O oxidant during the high-temperature ALD, the SC still being kept intact. This dynamic and yet steady H termination is realized by the suppressed oxidation due to the endothermic reaction with H{sub 2}O. Additionally, we not only observed the kinetic isotope effect in the form of reduced growth rate of D{sub 2}O-oxidant ALD but found that the mass density and dielectric constant of D{sub 2}O-grown Al{sub 2}O{sub 3} films are smaller than those of H{sub 2}O-grown films. This is a new type of isotope effect, which is not caused by the presence of isotopes in the films unlike the traditional isotope effects that originate from the presence of isotopes itself. Hence, the high-temperature ALD is very effective in forming Al{sub 2}O{sub 3} films as a passivation and/or gate-insulation layer of high-temperature-operation diamond SC devices, and the knowledge of

  19. {sup 18}O, {sup 2}H and {sup 3}H isotopic composition of precipitation and shallow groundwater in Olkiluoto

    Energy Technology Data Exchange (ETDEWEB)

    Hendriksson, N. [Geological Survey of Finland, Espoo (Finland); Karhu, J.; Niinikoski, P. [Univ. of Helsinki (Finland)

    2014-12-15

    The isotopic composition of oxygen and hydrogen in local precipitation is a key parameter in the modelling of local water circulation. This study was initiated in order to provide systematic monthly records of the isotope content of atmospheric precipitation in the Olkiluoto area and to establish the relation between local rainfall and newly formed groundwater. During January 2005 - December 2012, a total of 85 cumulative monthly rainfall samples and 68 shallow groundwater samples were collected and the isotopic composition of oxygen and hydrogen was recorded for all those samples. Tritium values are available for 79 precipitation and 65 groundwater samples. Based on the 8-year monitoring, the long-term weighted annual mean isotope values of precipitation and the mean values of shallow groundwater are -11.59 per mille and -11.27 per mille for δ{sup 18}O, - 82.3 per mille and -80.3 per mille for δ{sup 2}H and 9.8 and 9.1 TU for tritium, respectively. Based on these data, the mean stable isotope ratios of groundwater represent the long-term mean annual isotopic composition of local precipitation. The precipitation data were used to establish the local meteoric water line (LMWL) for the Olkiluoto area. The line is formulated as: δ{sup 2}H = 7.45 star δ{sup 18}O + 3.82. The isotope time series reveal a change in time. The increasing trend for the δ{sup 18}O and δ{sup 2}H values may be related to climatic variability while the gradual decline observed in the {sup 3}H data is attributed to the still continuing decrease in atmospheric {sup 3}H activity in the northern hemisphere. The systematic seasonal and long-term tritium trends suggest that any potential ground-level tritium release from the Olkiluoto nuclear power plants is insignificant. The d-excess values of Olkiluoto precipitation during the summer period indicated that a notable amount of re-cycled Baltic Sea water may have contributed to precipitation in the Finnish southern coast. Preliminary estimates

  20. High pressure study of low compressibility tetracalcium aluminum carbonate hydrates 3CaO·Al2O3·CaCO3·11H2O

    KAUST Repository

    Moon, Juhyuk; Oh, Jae Eun; Balonis, Magdalena; Glasser, Fredrik P.; Clark, Simon M.; Monteiro, Paulo J.M.

    2012-01-01

    Synchrotron X-ray diffraction data was collected from a sample of monocarboaluminate 3CaO•Al2O3•CaCO 3•11H2O from ambient pressure to 4.3 GPa. The refined crystal structure at ambient pressure is triclinic with parameters a = 5.77(2) Å, b = 8

  1. Triaquabis(1H-imidazolebis[μ2-2-(oxaloaminobenzoato(3−]dicopper(IIcalcium(II heptahydrate

    Directory of Open Access Journals (Sweden)

    Peng Zhang

    2008-02-01

    Full Text Available In the title heterotrinuclear coordination compound, [CaCu2(C9H4NO52(C3H4N22(H2O3]·7H2O, the Ca2+ cation is in a pentagonal–bipyramidal geometry and bridges two (1H-imidazole[2-(oxaloaminobenzoato(3−]copper(II units in its equatorial plane. Each CuII atom has a normal square-planar geometry. The molecule has approximate local (non-crystallographic mirror symmetry and 23 classical hydrogen bonds are found in the crystal structure.

  2. Investigation of dehydration reaction of BaCl2.2H2O and SrCl2.6H2O by thermal analysis under pressure

    International Nuclear Information System (INIS)

    Homma, Tsuneyuki; Yamada, Tetsuo

    1978-01-01

    The dehydration reactions of BaCl 2 .2H 2 O and SrCl 2 .6H 2 O were investigated by the techniques of thermal analysis, i.e. thermogravimetry (TG and DTG) and differential thermal analysis (DTA) under pressures of 1, 4, 10 and 40 atm. For BaCl 2 .2H 2 O, the DTA curves showed two peaks at 1 atm and three or four peaks at pressures above 4 atm, and the TG curves showed two steps over the range of 1 -- 10 atm and 3 steps at 40 atm. For SrCl 2 .6H 2 O, the DTA curves showed five peaks at respective pressure, and the TG curves showed three steps at 1 atm and two steps at pressures above 4 atm. As a common effect of pressure to the dehydration of these two salts, DTG peaks and some of DTA peaks shifted to higher temperatures with a increase in pressure, but a few peaks remained unshifted on DTA curves in spite of increasing pressure. The peaks which corresponded to these unshifted peaks on DTA curves were not observed on DTG curves. The unshifted peaks on DTA curves were attributed to the endothermic reaction accompanied by the dissociation of coordination water. The DTA and TG curves suggested that both salts formed the intermediate state between anhydrous and monohydrate states. (auth.)

  3. Promotion effect of H2 on ethanol oxidation and NOx reduction with ethanol over Ag/Al2O3 catalyst.

    Science.gov (United States)

    Yu, Yunbo; Li, Yi; Zhang, Xiuli; Deng, Hua; He, Hong; Li, Yuyang

    2015-01-06

    The catalytic partial oxidation of ethanol and selective catalytic reduction of NOx with ethanol (ethanol-SCR) over Ag/Al2O3 were studied using synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry (PIMS). The intermediates were identified by PIMS and their photoionization efficiency (PIE) spectra. The results indicate that H2 promotes the partial oxidation of ethanol to acetaldehyde over Ag/Al2O3, while the simultaneously occurring processes of dehydration and dehydrogenation were inhibited. H2 addition favors the formation of ammonia during ethanol-SCR over Ag/Al2O3, the occurrence of which creates an effective pathway for NOx reduction by direct reaction with NH3. Simultaneously, the enhancement of the formation of ammonia benefits its reaction with surface enolic species, resulting in producing -NCO species again, leading to enhancement of ethanol-SCR over Ag/Al2O3 by H2. Using VUV-PIMS, the reactive vinyloxy radical was observed in the gas phase during the NOx reduction by ethanol for the first time, particularly in the presence of H2. Identification of such a reaction occurring in the gas phase may be crucial for understanding the reaction pathway of HC-SCR over Ag/Al2O3.

  4. A novel layered bimetallic phosphite intercalating with organic amines: Synthesis and characterization of Co(H2O)4Zn4(HPO3)6.C2N2H1

    International Nuclear Information System (INIS)

    Lin Zhien; Fan Wei; Gao Feifei; Chino, Naotaka; Yokoi, Toshiyuki; Okubo, Tatsuya

    2006-01-01

    A new layered cobalt-zinc phosphite, Co(H 2 O) 4 Zn 4 (HPO 3 ) 6 .C 2 N 2 H 1 has been synthesized in the presence of ethylenediamine as the structure-directing agent. The compound crystallizes in the monoclinic system, space group Cc (No. 9), a=18.2090(8), b=9.9264(7), c=15.4080(7) A, β=114.098(4) o , V=2542.3(2) A 3 , Z=4, R=0.0323, wR=0.0846. The structure consists of ZnO 4 tetrahedra, CoO 6 octahedra and HPO 3 pseudopyramids through their vertices forming bimetallic phosphite layers parallel to the ab plane. Organic cations, which reside between the inorganic layers, are mobile and can be exchanged by NH 4 + cations without the collapse of the framework

  5. Removal of arsenic from water by Friedel's salt (FS: 3CaO·Al2O3·CaCl2·10H2O).

    Science.gov (United States)

    Zhang, Danni; Jia, Yongfeng; Ma, Jiayu; Li, Zhibao

    2011-11-15

    Low levels of arsenic can be effectively removed from water by adsorption onto various materials and searching for low-cost, high-efficiency new adsorbents has been a hot topic in recent years. In the present study, the performance of Friedel's salt (FS: 3CaO·Al(2)O(3)·CaCl(2)·10H(2)O), a layered double hydroxide (LDHs), as an adsorbent for arsenic removal from aqueous solution was investigated. Friedel's salt was synthesized at lower temperature (50°C) compared to traditional autoclave methods by reaction of calcium chloride with sodium aluminate. Kinetic study revealed that adsorption of arsenate by Friedel's salt was fast in the first 12h and equilibrium was achieved within 48 h. The adsorption kinetics are well described by second-order Lageren equation. The adsorption capacity of the synthesized sorbent for arsenate at pH 4 and 7 calculated from Langmuir adsorption isotherms was 11.85 and 7.80 mg/g, respectively. Phosphate and silicate markedly decreased the removal of arsenate, especially at higher pH, but sulfate was found to suppress arsenate adsorption at lower pH and the adverse effect was disappeared at pH ≥ 6. Common metal cations (Ca(2+), Mg(2+)) enhanced arsenate adsorption. The results suggest that Friedel's salt is a potential cost-effective adsorbent for arsenate removal in water treatment. Copyright © 2011 Elsevier B.V. All rights reserved.

  6. H{sub 2} dissociation on γ-Al{sub 2}O{sub 3} supported Cu/Pd atoms: A DFT investigation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Hongtao [College of Environmental Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Key Laboratory of Coal Science and Technology of Shanxi Province and Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Chen, Lijuan [Key Laboratory of Coal Science and Technology of Shanxi Province and Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Lv, Yongkang, E-mail: lykang@tyut.edu.cn [Key Laboratory of Coal Science and Technology of Shanxi Province and Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China); Ren, Ruipeng, E-mail: s2003wht@126.com [Key Laboratory of Coal Science and Technology of Shanxi Province and Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, Shanxi (China)

    2014-01-30

    The density functional theory (DFT) was applied to investigate the promotion effects of single Cu and Pd atoms deposition on γ-Al{sub 2}O{sub 3} surface for the adsorption and dissociation of H{sub 2} molecule, which is of importance for many catalysis reactions. Due to its strong Lewis acidity, the tri-coordinated surface Al site was identified to be the most preferable site for both Cu and Pd location. The inner surface electrons rearrangement from O to Al of alumina was found to be a key factor to stabilize the Cu/Pd adsorption configurations, rather than the total electrons transfer between Cu/Pd and the surface. It was found that the supported Cu and Pd atoms are more active for H{sub 2} dissociation than the clean γ-Al{sub 2}O{sub 3} surface. The supported Pd is more active than Cu for H{sub 2} dissociation. In addition, the metal–support interaction of the γ-Al{sub 2}O{sub 3} supported Cu/Pd atoms are more favored than the metal–metal interaction of the metal clusters for the H{sub 2} dissociated adsorption.

  7. DFT study of uranyl peroxo complexes with H2O, F-, OH-, CO3(2-), and NO3(-).

    Science.gov (United States)

    Odoh, Samuel O; Schreckenbach, Georg

    2013-05-06

    The structural and electronic properties of monoperoxo and diperoxo uranyl complexes with aquo, fluoride, hydroxo, carbonate, and nitrate ligands have been studied using scalar relativistic density functional theory (DFT). Only the complexes in which the peroxo ligands are coordinated to the uranyl moiety in a bidentate mode were considered. The calculated binding energies confirm that the affinity of the peroxo ligand for the uranyl group far exceeds that of the F(-), OH(-), CO3(2-), NO3(-), and H2O ligands. The formation of the monoperoxo complexes from UO2(H2O)5(2+) and HO2(-) were found to be exothermic in solution. In contrast, the formation of the monouranyl-diperoxo, UO2(O2)2X2(4-) or UO2(O2)2X(4-/3-) (where X is any of F(-), OH(-), CO3(2-), or NO3(-)), complexes were all found to be endothermic in aqueous solution. This suggests that the monoperoxo species are the terminal monouranyl peroxo complexes in solution, in agreement with recent experimental work. Overall, we find that the properties of the uranyl-peroxo complexes conform to well-known trends: the coordination of the peroxo ligand weakens the U-O(yl) bonds, stabilizes the σ(d) orbitals and causes a mixing between the uranyl π- and peroxo σ- and π-orbitals. The weakening of the U-O(yl) bonds upon peroxide coordination results in uranyl stretching vibrational frequencies that are much lower than those obtained after the coordination of carbonato or hydroxo ligands.

  8. A Sequential Method to Prepare Polymorphs and Solvatomorphs of [Fe(1,3-bpp)2 ](ClO4 )2 ⋅nH2 O (n=0, 1, 2) with Varying Spin-Crossover Behaviour.

    Science.gov (United States)

    Bartual-Murgui, Carlos; Codina, Carlota; Roubeau, Olivier; Aromí, Guillem

    2016-08-26

    Two polymorphs of the spin crossover (SCO) compound [Fe(1,3-bpp)2 ](ClO4 )2 (1 and 2; 1,3-bpp=2-(pyrazol-1-yl)-6-(pyrazol-3-yl)pyridine) were prepared using a novel, stepwise procedure. Crystals of 1 deposit from dry solvents, while 2 is obtained from a solid-state procedure, by sequentially removing lattice H2 O molecules from the solvatomorph [Fe(1,3-bpp)2 ](ClO4 )22H2 O (22H2 O), using single-crystal-to-single-crystal (SCSC) transformations. Hydrate 22H2 O is obtained through the same reaction as 1, now with 2.5 % of water added. Compounds 2 and 22H2 O are unstable in the atmosphere and absorb or lose one equivalent of water, respectively, to both yield the stable solvatomorph [Fe(1,3-bpp)2 ](ClO4 )2H2 O (2H2 O), also following SCSC processes. The four derivatives have been characterised by single-crystal X-ray diffraction (SCXRD). Furthermore, the homogeneity of the various compounds as well as their SCSC interconversions have been confirmed by powder X-ray diffraction (PXRD). Polymorphs 1 and 2 exhibit abrupt SCO behaviour near room temperature with T1/2↑ =279/316 K and T1/2↓ =276/314 K (near 40 K of shift) and different cooperativity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1-3) complexes.

    Science.gov (United States)

    Dai, Yumei; Wang, Yuhua; Huang, Zhengguo; Wang, Hongke; Yu, Lei

    2012-01-01

    The microsolvation of taurine (TA) with one, two or three water molecules was investigated by a density functional theory (DFT) approach. Quantum theory of atoms in molecules (QTAIM) analyses were employed to elucidate the hydrogen bond (H-bond) interaction characteristics in TA-(H(2)O)(n) (n = 1-3) complexes. The results showed that the intramolecular H-bond formed between the hydroxyl and the N atom of TA are retained in most TA-(H(2)O)(n) (n = 1-3) complexes, and are strengthened via cooperative effects among multiple H-bonds from n = 1-3. A trend of proton transformation exists from the hydroxyl to the N atom, which finally results in the cleavage of the origin intramolecular H-bond and the formation of a new intramolecular H-bond between the amino and the O atom of TA. Therefore, the most stable TA-(H(2)O)(3) complex becomes a zwitterionic complex rather than a neutral type. A many-body interaction analysis showed that the major contributors to the binding energies for complexes are the two-body energies, while three-body energies and relaxation energies make significant contributions to the binding energies for some complexes, whereas the four-body energies are too small to be significant.

  10. Selective removal of Cs and Re by precipitation in a Na2CO3-H2O2 solution

    International Nuclear Information System (INIS)

    Eil-Hee Lee; Jae-Gwan Lim; Dong-Yong Chung; Han-Beom Yang; Kwang-Wook Kim

    2010-01-01

    The removal of Cs and Re (as a surrogate for Tc) by selective precipitation from the simulated fission products which were co-dissolved with uranium during the oxidative dissolution of spent fuel in a Na 2 CO 3 -H 2 O 2 solution was investigated in this study. The precipitations of Cs and Re were examined by introducing sodium tetraphenylborate (NaTPB) and tetraphenylohosponium chloride (TPPCl), respectively. The precipitation of Cs by NaTPB and that of Re by TPPCl each took place within 5 min, and an increase in temperature up to 50 deg C and a stirring speed up to 1000 rpm hardly affected their precipitation rates. The most important factor in the precipitation with NaTPB and TPPCl was found to be a pH of the solution after precipitation. Since Mo tends to co-precipitate with Cs or Re at a lower pH, an effective precipitation with NaTPB and TPPCl was done at pH of above 9 without the co-precipitation of Mo. More than 99% of Cs and Re were precipitated when the initial concentration ratio of NaTPB to Cs was above 1 and when that of TPPCl to Re was above 1. The precipitation of Cs and Re was never affected by the concentration of Na 2 CO 3 and H 2 O 2 , even though they were raised up to 1.5 and 1.0 M, respectively. Precipitation yields of Cs and Re in a Na 2 CO 3 -H 2 O 2 solution were found to be dependent on the concentration ratios of [NaTBP]/[Cs] and [TPPCl]/[Re]. (author)

  11. H3O2-, O22- and O2•- bridging ligands in cobalt(III) complexes of an acyclic phenolate-hinged dinucleating ligand

    DEFF Research Database (Denmark)

    Ghiladi, Morten; Gomez, Jonnes T.; Hazell, A.

    2003-01-01

    The dicobalt(III) complex, [Co2(bpbp)(μ-H3O2)2](ClO4)3 (bpbp− = 2,6-bis[bis(2-pyridylmethyl)aminomethyl]-4-tert-butylphenolate), obtained by reaction of cobalt(II) perchlorate with Hbpbp under ambient conditions contains two μ-H3O2− bridging ligands. The H-bonded O⋯O distances in this motif are 2...

  12. A theoretical study of the reaction of O(3P) with an allyl radical C3H5

    Science.gov (United States)

    Park, Jong-Ho; Lee, Hohjai; Choi, Jong-Ho

    2003-11-01

    Ab initio calculations of the reaction of ground-state atomic oxygen [O(3P)] with an allyl radical (C3H5) have been carried out using the density functional method and the complete basis set model. On the calculated lowest doublet potential energy surface, the barrierless association of O(3P) to C3H5 forms three energy-rich addition intermediates, which are predicted to undergo subsequent isomerization and decomposition steps leading to various products: C3H4O+H, CH2O+C2H3, C2H4+CHO, C2H2O+CH3, C2H5+CO, C3H4+OH, and C2H4O+CH. The respective reaction mechanisms through the three addition intermediates are presented, and it has been found that the barrier height, reaction enthalpy, and the number of intermediates involved along the reaction coordinate are of extreme importance in understanding such reactive scattering processes. With the aid of Rice-Ramsperger-Kassel-Marcus calculations, the major reaction pathway is predicted to be the formation of acrolein (C3H4O)+H, which is consistent with the previous gas-phase bulk kinetic experiment performed by Gutman et al. [J. Phys. Chem. 94, 3652 (1990)]. For the minor C3H4+OH channel, which has been newly found in the recent crossed beam investigations, a second barrierless, direct H-atom abstraction from the central carbon of C3H5 is calculated to compete with the addition process due to the little C-H bond dissociation energy and the formation of a stable allene product. The dynamic and kinetic characteristics of the reaction mechanism are discussed on the basis of the comparison of prior statistical calculations to the nascent internal distributions of the observed OH product.

  13. 1-Propyl-1H-indole-2,3-dione

    Directory of Open Access Journals (Sweden)

    Fatima Zahrae Qachchachi

    2016-04-01

    Full Text Available In the title compound, C11H11NO2, the 1H-indole-2,3-dione unit is essentially planar, with an r.m.s. deviation of 0.0387 (13 Å. This plane makes a dihedral angle of 72.19 (17° with the plane of the propyl substituent. In the crystal, chains propagating along the b axis are formed through C—H...O hydrogen bonds.

  14. Dibromidobis[1-(2-bromobenzyl-3-(pyrimidin-2-yl-1H-imidazol-2(3H-one]copper(II

    Directory of Open Access Journals (Sweden)

    Chun-Xin Lu

    2012-06-01

    Full Text Available In the title complex, [CuBr2(C14H11BrN4O2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5 Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3 Å. The two bromobenzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4° with the coordination plane.

  15. Synthesis and X-ray structure of the dysprosium(III complex derived from the ligand 5-chloro-1,3-diformyl-2-hydroxybenzene-bis-(2-hydroxybenzoylhydrazone [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH

    Directory of Open Access Journals (Sweden)

    Aliou H. Barry

    2003-12-01

    Full Text Available The title compound [Dy2(C22H16ClN4O53](SCN 3.(H2O.(CH3OH has been synthesized and its crystal structure determined by single X-ray diffraction at room temperature. The two nine coordinated Dy(III are bound to three macromolecules ligand through the phenolic oxygens of the p-chlorophenol moieties, the nitrogen atoms and the carbonyl functions of the hydrazonic moieties. The phenolic oxygen atoms of the 2-hydroxybenzoyl groups are not bonded to the metal ions. In the bases of the coordination polyhedra the six Dy-N bonds are in the range 2.563(13-2.656(13 Å and the twelve Dy-O bonds are in the range 2.281(10-2.406(10 Å.

  16. Effect of Ni/Al2O3-SiO2 and Ni/Al2O3-SiO2 with K2O Promoter Catalysts on H2, CO and CH4 Concentration by CO2 Gasification of Rosa Multiflora Biomass

    Directory of Open Access Journals (Sweden)

    Tursunov Obid

    2017-11-01

    Full Text Available The thermal behaviour of the Rosa mutiflora biomass by thermogravimetric analysis was studied at heating rate 3 K min−1 from ambient temperature to 950 °C. TGA tests were performed in high purity carbon dioxide (99 998% with a flow rate 200 ml/min and 100 mg of sample, milled and sieved to a particle size below 250 µm. Moreover, yields of gasification products such as hydrogen (H2, carbon monoxide (CO and methane (CH4 were determined based on the thermovolumetric measurements of catalytic (Ni/Al2O3-SiO2 and Ni/Al2O3-SiO2 with K2O promoter catalysts and non-catalytic gasification of the Rosa multiflora biomass. Additionally, carbon conversion degrees are presented. Calculations were made of the kinetic parameters of carbon monoxide and hydrogen formation reaction in the catalytic and non-catalytic CO2 gasification processes. A high temperature of 950 °C along with Ni/Al2O3-SiO2and Ni/Al2O3-SiO2 with K2O promoter catalysts resulted in a higher conversion of Rosa multiflora biomass into gaseous yield production with greatly increasing of H2 and CO contents. Consequently, H2 and CO are the key factors to produce renewable energy and bio-gases (synthesis gas. The parameters obtained during the experimental examinations enable a tentative assessment of plant biomasses for the process of large-scale gasification in industrial sectors.

  17. Double molybdates in Li2MoO4 - Na2MoO4 - H2O system at 25 grad C

    International Nuclear Information System (INIS)

    Karov, Z.G.; Mirzoev, R.S.; Makitova, D.D.; Zhilova, S.B.; Podnek, A.G.; Urusova, R.Kh.

    1989-01-01

    Solubility in Li 2 MoO 4 - Na 2 MoO 4 - H 2 O system at 25 deg C is first stuied. Formation of two Li 2 MoO 4 · Na 2 MoO 4 · 4H 2 O and Li 2 MoO 4 · 3Na 2 MoO 4 · 12H 2 O compounds in a system is ascertained. Density, refractive index, viscosity, surface tension, electric conductivity and pH of saturated solutions are determined. Isothermes of mole volume, equivalent and reduced electric conductivity and seeming mole volume of salts sum in solutions are calculated. All these properties adequtely confirm the character of components interaction in a system determined by solubility method. Crystallhydrates of binary molybdates are separated, indentified and studied

  18. The CENP-T C-Terminus Is Exclusively Proximal to H3.1 and not to H3.2 or H3.3

    Science.gov (United States)

    Abendroth, Christian; Hofmeister, Antje; Hake, Sandra B.; Kamweru, Paul K.; Miess, Elke; Dornblut, Carsten; Küffner, Isabell; Deng, Wen; Leonhardt, Heinrich; Orthaus, Sandra; Hoischen, Christian; Diekmann, Stephan

    2015-01-01

    The kinetochore proteins assemble onto centromeric chromatin and regulate DNA segregation during cell division. The inner kinetochore proteins bind centromeres while most outer kinetochore proteins assemble at centromeres during mitosis, connecting the complex to microtubules. The centromere–kinetochore complex contains specific nucleosomes and nucleosomal particles. CENP-A replaces canonical H3 in centromeric nucleosomes, defining centromeric chromatin. Next to CENP-A, the CCAN multi-protein complex settles which contains CENP-T/W/S/X. These four proteins are described to form a nucleosomal particle at centromeres. We had found the CENP-T C-terminus and the CENP-S termini next to histone H3.1 but not to CENP-A, suggesting that the Constitutive Centromere-Associated Network (CCAN) bridges a CENP-A- and a H3-containing nucleosome. Here, we show by in vivo FRET that this proximity between CENP-T and H3 is specific for H3.1 but neither for the H3.1 mutants H3.1C96A and H3.1C110A nor for H3.2 or H3.3. We also found CENP-M next to H3.1 but not to these H3.1 mutants. Consistently, we detected CENP-M next to CENP-S. These data elucidate the local molecular neighborhood of CCAN proteins next to a H3.1-containing centromeric nucleosome. They also indicate an exclusive position of H3.1 clearly distinct from H3.2, thus documenting a local, and potentially also functional, difference between H3.1 and H3.2. PMID:25775162

  19. The CENP-T C-Terminus Is Exclusively Proximal to H3.1 and not to H3.2 or H3.3

    Directory of Open Access Journals (Sweden)

    Christian Abendroth

    2015-03-01

    Full Text Available The kinetochore proteins assemble onto centromeric chromatin and regulate DNA segregation during cell division. The inner kinetochore proteins bind centromeres while most outer kinetochore proteins assemble at centromeres during mitosis, connecting the complex to microtubules. The centromere–kinetochore complex contains specific nucleosomes and nucleosomal particles. CENP-A replaces canonical H3 in centromeric nucleosomes, defining centromeric chromatin. Next to CENP-A, the CCAN multi-protein complex settles which contains CENP-T/W/S/X. These four proteins are described to form a nucleosomal particle at centromeres. We had found the CENP-T C-terminus and the CENP-S termini next to histone H3.1 but not to CENP-A, suggesting that the Constitutive Centromere-Associated Network (CCAN bridges a CENP-A- and a H3-containing nucleosome. Here, we show by in vivo FRET that this proximity between CENP-T and H3 is specific for H3.1 but neither for the H3.1 mutants H3.1C96A and H3.1C110A nor for H3.2 or H3.3. We also found CENP-M next to H3.1 but not to these H3.1 mutants. Consistently, we detected CENP-M next to CENP-S. These data elucidate the local molecular neighborhood of CCAN proteins next to a H3.1-containing centromeric nucleosome. They also indicate an exclusive position of H3.1 clearly distinct from H3.2, thus documenting a local, and potentially also functional, difference between H3.1 and H3.2.

  20. Observation of stimulated Raman scattering in polar tetragonal crystals of barium antimony tartrate trihydrate, Ba[Sb{sub 2}((+)C{sub 4}H{sub 2}O{sub 6}){sub 2}].3H{sub 2}O

    Energy Technology Data Exchange (ETDEWEB)

    Kaminskii, Alexander A. [Institute of Crystallography, Russian Academy of Sciences, Moscow (Russian Federation); Rhee, Hanjo; Eichler, Hans J.; Lux, Oliver [Institute of Optics and Atomic Physics, Technical University of Berlin (Germany); Nemec, Ivan [Department of Inorganic Chemistry, Faculty of Science, Charles University, Prague (Czech Republic); Yoneda, Hitoki; Shirakawa, Akira [Institute for Laser Science, University of Electro-Communications, Tokyo (Japan); Becker, Petra; Bohaty, Ladislav [Section Crystallography, Institute of Geology and Mineralogy, University of Cologne (Germany)

    2017-04-15

    The non-centrosymmetric polar tetragonal (P4{sub 1}) barium antimony tartrate trihydrate, Ba[Sb{sub 2}((+)C{sub 4}H{sub 2}O{sub 6}){sub 2}].3H{sub 2}O, was found to be an attractive novel semi-organic crystal manifesting numerous χ{sup (2)}- and χ{sup (3)}-nonlinear optical interactions. In particular, with picosecond single- and dual-wavelength pumping SHG and THG via cascaded parametric four-wave processes were observed. High-order Stokes and anti-Stokes lasing related to two SRS-promoting vibration modes of the crystal, with ω{sub SRS1} ∼ 575 cm{sup -1} and ω{sub SRS2} ∼ 2940 cm{sup -1}, takes place. Basing on a spontaneous Raman investigation an assignment of the two SRS-active vibration modes is discussed. (copyright 2017 by WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Stability of globular proteins in H2O and D2O

    NARCIS (Netherlands)

    Efimova, Y. M.; Haemers, S.; Wierczinski, B.; Norde, W.; van Well, A. A.

    2007-01-01

    In several experimental techniques D2O rather then H2O is often used as a solvent for proteins. Concerning the influence of the solvent on the stability of the proteins, contradicting results have been reported in literature. In this paper the influence of H2O-D2O solvent substitution on the

  2. Isotope ratios of H, C, and O in CO2 and H2O of the martian atmosphere.

    Science.gov (United States)

    Webster, Chris R; Mahaffy, Paul R; Flesch, Gregory J; Niles, Paul B; Jones, John H; Leshin, Laurie A; Atreya, Sushil K; Stern, Jennifer C; Christensen, Lance E; Owen, Tobias; Franz, Heather; Pepin, Robert O; Steele, Andrew; Achilles, Cherie; Agard, Christophe; Alves Verdasca, José Alexandre; Anderson, Robert; Anderson, Ryan; Archer, Doug; Armiens-Aparicio, Carlos; Arvidson, Ray; Atlaskin, Evgeny; Aubrey, Andrew; Baker, Burt; Baker, Michael; Balic-Zunic, Tonci; Baratoux, David; Baroukh, Julien; Barraclough, Bruce; Bean, Keri; Beegle, Luther; Behar, Alberto; Bell, James; Bender, Steve; Benna, Mehdi; Bentz, Jennifer; Berger, Gilles; Berger, Jeff; Berman, Daniel; Bish, David; Blake, David F; Blanco Avalos, Juan J; Blaney, Diana; Blank, Jen; Blau, Hannah; Bleacher, Lora; Boehm, Eckart; Botta, Oliver; Böttcher, Stephan; Boucher, Thomas; Bower, Hannah; Boyd, Nick; Boynton, Bill; Breves, Elly; Bridges, John; Bridges, Nathan; Brinckerhoff, William; Brinza, David; Bristow, Thomas; Brunet, Claude; Brunner, Anna; Brunner, Will; Buch, Arnaud; Bullock, Mark; Burmeister, Sönke; Cabane, Michel; Calef, Fred; Cameron, James; Campbell, John; Cantor, Bruce; Caplinger, Michael; Caride Rodríguez, Javier; Carmosino, Marco; Carrasco Blázquez, Isaías; Charpentier, Antoine; Chipera, Steve; Choi, David; Clark, Benton; Clegg, Sam; Cleghorn, Timothy; Cloutis, Ed; Cody, George; Coll, Patrice; Conrad, Pamela; Coscia, David; Cousin, Agnès; Cremers, David; Crisp, Joy; Cros, Alain; Cucinotta, Frank; d'Uston, Claude; Davis, Scott; Day, Mackenzie; de la Torre Juarez, Manuel; DeFlores, Lauren; DeLapp, Dorothea; DeMarines, Julia; DesMarais, David; Dietrich, William; Dingler, Robert; Donny, Christophe; Downs, Bob; Drake, Darrell; Dromart, Gilles; Dupont, Audrey; Duston, Brian; Dworkin, Jason; Dyar, M Darby; Edgar, Lauren; Edgett, Kenneth; Edwards, Christopher; Edwards, Laurence; Ehlmann, Bethany; Ehresmann, Bent; Eigenbrode, Jen; Elliott, Beverley; Elliott, Harvey; Ewing, Ryan; Fabre, Cécile; Fairén, Alberto; Farley, Ken; Farmer, Jack; Fassett, Caleb; Favot, Laurent; Fay, Donald; Fedosov, Fedor; Feldman, Jason; Feldman, Sabrina; Fisk, Marty; Fitzgibbon, Mike; Floyd, Melissa; Flückiger, Lorenzo; Forni, Olivier; Fraeman, Abby; Francis, Raymond; François, Pascaline; Freissinet, Caroline; French, Katherine Louise; Frydenvang, Jens; Gaboriaud, Alain; Gailhanou, Marc; Garvin, James; Gasnault, Olivier; Geffroy, Claude; Gellert, Ralf; Genzer, Maria; Glavin, Daniel; Godber, Austin; Goesmann, Fred; Goetz, Walter; Golovin, Dmitry; Gómez Gómez, Felipe; Gómez-Elvira, Javier; Gondet, Brigitte; Gordon, Suzanne; Gorevan, Stephen; Grant, John; Griffes, Jennifer; Grinspoon, David; Grotzinger, John; Guillemot, Philippe; Guo, Jingnan; Gupta, Sanjeev; Guzewich, Scott; Haberle, Robert; Halleaux, Douglas; Hallet, Bernard; Hamilton, Vicky; Hardgrove, Craig; Harker, David; Harpold, Daniel; Harri, Ari-Matti; Harshman, Karl; Hassler, Donald; Haukka, Harri; Hayes, Alex; Herkenhoff, Ken; Herrera, Paul; Hettrich, Sebastian; Heydari, Ezat; Hipkin, Victoria; Hoehler, Tori; Hollingsworth, Jeff; Hudgins, Judy; Huntress, Wesley; Hurowitz, Joel; Hviid, Stubbe; Iagnemma, Karl; Indyk, Steve; Israël, Guy; Jackson, Ryan; Jacob, Samantha; Jakosky, Bruce; Jensen, Elsa; Jensen, Jaqueline Kløvgaard; Johnson, Jeffrey; Johnson, Micah; Johnstone, Steve; Jones, Andrea; Joseph, Jonathan; Jun, Insoo; Kah, Linda; Kahanpää, Henrik; Kahre, Melinda; Karpushkina, Natalya; Kasprzak, Wayne; Kauhanen, Janne; Keely, Leslie; Kemppinen, Osku; Keymeulen, Didier; Kim, Myung-Hee; Kinch, Kjartan; King, Penny; Kirkland, Laurel; Kocurek, Gary; Koefoed, Asmus; Köhler, Jan; Kortmann, Onno; Kozyrev, Alexander; Krezoski, Jill; Krysak, Daniel; Kuzmin, Ruslan; Lacour, Jean Luc; Lafaille, Vivian; Langevin, Yves; Lanza, Nina; Lasue, Jeremie; Le Mouélic, Stéphane; Lee, Ella Mae; Lee, Qiu-Mei; Lees, David; Lefavor, Matthew; Lemmon, Mark; Lepinette Malvitte, Alain; Léveillé, Richard; Lewin-Carpintier, Éric; Lewis, Kevin; Li, Shuai; Lipkaman, Leslie; Little, Cynthia; Litvak, Maxim; Lorigny, Eric; Lugmair, Guenter; Lundberg, Angela; Lyness, Eric; Madsen, Morten; Maki, Justin; Malakhov, Alexey; Malespin, Charles; Malin, Michael; Mangold, Nicolas; Manhes, Gérard; Manning, Heidi; Marchand, Geneviève; Marín Jiménez, Mercedes; Martín García, César; Martin, Dave; Martin, Mildred; Martínez-Frías, Jesús; Martín-Soler, Javier; Martín-Torres, F Javier; Mauchien, Patrick; Maurice, Sylvestre; McAdam, Amy; McCartney, Elaina; McConnochie, Timothy; McCullough, Emily; McEwan, Ian; McKay, Christopher; McLennan, Scott; McNair, Sean; Melikechi, Noureddine; Meslin, Pierre-Yves; Meyer, Michael; Mezzacappa, Alissa; Miller, Hayden; Miller, Kristen; Milliken, Ralph; Ming, Douglas; Minitti, Michelle; Mischna, Michael; Mitrofanov, Igor; Moersch, Jeff; Mokrousov, Maxim; Molina Jurado, Antonio; Moores, John; Mora-Sotomayor, Luis; Morookian, John Michael; Morris, Richard; Morrison, Shaunna; Mueller-Mellin, Reinhold; Muller, Jan-Peter; Muñoz Caro, Guillermo; Nachon, Marion; Navarro López, Sara; Navarro-González, Rafael; Nealson, Kenneth; Nefian, Ara; Nelson, Tony; Newcombe, Megan; Newman, Claire; Newsom, Horton; Nikiforov, Sergey; Nixon, Brian; Noe Dobrea, Eldar; Nolan, Thomas; Oehler, Dorothy; Ollila, Ann; Olson, Timothy; de Pablo Hernández, Miguel Ángel; Paillet, Alexis; Pallier, Etienne; Palucis, Marisa; Parker, Timothy; Parot, Yann; Patel, Kiran; Paton, Mark; Paulsen, Gale; Pavlov, Alex; Pavri, Betina; Peinado-González, Verónica; Peret, Laurent; Perez, Rene; Perrett, Glynis; Peterson, Joe; Pilorget, Cedric; Pinet, Patrick; Pla-García, Jorge; Plante, Ianik; Poitrasson, Franck; Polkko, Jouni; Popa, Radu; Posiolova, Liliya; Posner, Arik; Pradler, Irina; Prats, Benito; Prokhorov, Vasily; Purdy, Sharon Wilson; Raaen, Eric; Radziemski, Leon; Rafkin, Scot; Ramos, Miguel; Rampe, Elizabeth; Raulin, François; Ravine, Michael; Reitz, Günther; Rennó, Nilton; Rice, Melissa; Richardson, Mark; Robert, François; Robertson, Kevin; Rodriguez Manfredi, José Antonio; Romeral-Planelló, Julio J; Rowland, Scott; Rubin, David; Saccoccio, Muriel; Salamon, Andrew; Sandoval, Jennifer; Sanin, Anton; Sans Fuentes, Sara Alejandra; Saper, Lee; Sarrazin, Philippe; Sautter, Violaine; Savijärvi, Hannu; Schieber, Juergen; Schmidt, Mariek; Schmidt, Walter; Scholes, Daniel; Schoppers, Marcel; Schröder, Susanne; Schwenzer, Susanne; Sebastian Martinez, Eduardo; Sengstacken, Aaron; Shterts, Ruslan; Siebach, Kirsten; Siili, Tero; Simmonds, Jeff; Sirven, Jean-Baptiste; Slavney, Susie; Sletten, Ronald; Smith, Michael; Sobrón Sánchez, Pablo; Spanovich, Nicole; Spray, John; Squyres, Steven; Stack, Katie; Stalport, Fabien; Stein, Thomas; Stewart, Noel; Stipp, Susan Louise Svane; Stoiber, Kevin; Stolper, Ed; Sucharski, Bob; Sullivan, Rob; Summons, Roger; Sumner, Dawn; Sun, Vivian; Supulver, Kimberley; Sutter, Brad; Szopa, Cyril; Tan, Florence; Tate, Christopher; Teinturier, Samuel; ten Kate, Inge; Thomas, Peter; Thompson, Lucy; Tokar, Robert; Toplis, Mike; Torres Redondo, Josefina; Trainer, Melissa; Treiman, Allan; Tretyakov, Vladislav; Urqui-O'Callaghan, Roser; Van Beek, Jason; Van Beek, Tessa; VanBommel, Scott; Vaniman, David; Varenikov, Alexey; Vasavada, Ashwin; Vasconcelos, Paulo; Vicenzi, Edward; Vostrukhin, Andrey; Voytek, Mary; Wadhwa, Meenakshi; Ward, Jennifer; Weigle, Eddie; Wellington, Danika; Westall, Frances; Wiens, Roger Craig; Wilhelm, Mary Beth; Williams, Amy; Williams, Joshua; Williams, Rebecca; Williams, Richard B; Wilson, Mike; Wimmer-Schweingruber, Robert; Wolff, Mike; Wong, Mike; Wray, James; Wu, Megan; Yana, Charles; Yen, Albert; Yingst, Aileen; Zeitlin, Cary; Zimdar, Robert; Zorzano Mier, María-Paz

    2013-07-19

    Stable isotope ratios of H, C, and O are powerful indicators of a wide variety of planetary geophysical processes, and for Mars they reveal the record of loss of its atmosphere and subsequent interactions with its surface such as carbonate formation. We report in situ measurements of the isotopic ratios of D/H and (18)O/(16)O in water and (13)C/(12)C, (18)O/(16)O, (17)O/(16)O, and (13)C(18)O/(12)C(16)O in carbon dioxide, made in the martian atmosphere at Gale Crater from the Curiosity rover using the Sample Analysis at Mars (SAM)'s tunable laser spectrometer (TLS). Comparison between our measurements in the modern atmosphere and those of martian meteorites such as ALH 84001 implies that the martian reservoirs of CO2 and H2O were largely established ~4 billion years ago, but that atmospheric loss or surface interaction may be still ongoing.

  3. Centralized Consensus Hemagglutinin Genes Induce Protective Immunity against H1, H3 and H5 Influenza Viruses.

    Directory of Open Access Journals (Sweden)

    Richard J Webby

    Full Text Available With the exception of the live attenuated influenza vaccine there have been no substantial changes in influenza vaccine strategies since the 1940's. Here we report an alternative vaccine approach that uses Adenovirus-vectored centralized hemagglutinin (HA genes as vaccine antigens. Consensus H1-Con, H3-Con and H5-Con HA genes were computationally derived. Mice were immunized with Ad vaccines expressing the centralized genes individually. Groups of mice were vaccinated with 1 X 1010, 5 X 107 and 1 X 107 virus particles per mouse to represent high, intermediate and low doses, respectively. 100% of the mice that were vaccinated with the high dose vaccine were protected from heterologous lethal challenges within each subtype. In addition to 100% survival, there were no signs of weight loss and disease in 7 out of 8 groups of high dose vaccinated mice. Lower doses of vaccine showed a reduction of protection in a dose-dependent manner. However, even the lowest dose of vaccine provided significant levels of protection against the divergent influenza strains, especially considering the stringency of the challenge virus. In addition, we found that all doses of H5-Con vaccine were capable of providing complete protection against mortality when challenged with lethal doses of all 3 H5N1 influenza strains. This data demonstrates that centralized H1-Con, H3-Con and H5-Con genes can be effectively used to completely protect mice against many diverse strains of influenza. Therefore, we believe that these Ad-vectored centralized genes could be easily translated into new human vaccines.

  4. A temperature dependence kinetics study of the reactions of Cl/2-P-3/2/ with O3, CH4, and H2O2

    Science.gov (United States)

    Watson, R.; Machado, G.; Fischer, S.; Davis, D. D.

    1976-01-01

    The temperature dependence of two chlorine atom reactions of considerable fundamental importance to stratospheric chemistry was studied using the technique of flash photolysis-resonance fluorescence. The reactions of interest were: (1) Cl + O3 yields ClO + O2 studied at 220-350 K, and (2) Cl + CH4 yields CH3 + HCl studied at 218-401 K. In addition, the reaction Cl + H2O2 yields HCl + HO2 was studied at 300 K. The corresponding rate constants are provided for the three reactions. The new rate data implies the need to revise downward by a factor of 2.4-3 the magnitude of the ozone perturbation due to the presence of ClO/x/ species in the stratosphere, predicted by earlier model calculations.

  5. Multiple myeloma cells’ capacity to decompose H2O2 determines lenalidomide sensitivity

    Science.gov (United States)

    Sebastian, Sinto; Zhu, Yuan X.; Braggio, Esteban; Shi, Chang-Xin; Panchabhai, Sonali C.; Van Wier, Scott A.; Ahmann, Greg J.; Chesi, Marta; Bergsagel, P. Leif; Stewart, A. Keith

    2017-01-01

    Lenalidomide is an immunomodulatory drug (IMiDs) with clinical efficacy in multiple myeloma (MM) and other late B-cell neoplasms. Although cereblon (CRBN) is an essential requirement for IMiD action, the complete molecular and biochemical mechanisms responsible for lenalidomide-mediated sensitivity or resistance remain unknown. Here, we report that IMiDs work primarily via inhibition of peroxidase-mediated intracellular H2O2 decomposition in MM cells. MM cells with lower H2O2-decomposition capacity were more vulnerable to lenalidomide-induced H2O2 accumulation and associated cytotoxicity. CRBN-dependent degradation of IKZF1 and IKZF3 was a consequence of H2O2-mediated oxidative stress. Lenalidomide increased intracellular H2O2 levels by inhibiting thioredoxin reductase (TrxR) in cells expressing CRBN, causing accumulation of immunoglobulin light-chain dimers, significantly increasing endoplasmic reticulum stress and inducing cytotoxicity by activation of BH3-only protein Bim in MM. Other direct inhibitors of TrxR and thioredoxin (Trx) caused similar cytotoxicity, but in a CRBN-independent fashion. Our findings could help identify patients most likely to benefit from IMiDs and suggest direct TrxR or Trx inhibitors for MM therapy. PMID:28028022

  6. H2O sources in regions of star formation

    International Nuclear Information System (INIS)

    Lo, K.Y.; Burke, B.F.; Haschick, A.D.

    1975-01-01

    Regions and objects believed to be in early stages of stellar formation have been searched for H 2 O 22-GHz line emission with the Haystack 120-foot (37 m) telescope. The objects include radio condensations, infrared objects in H ii regions, and Herbig-Haro objects. Nine new H 2 O sources were detected in the vicinity of such objects, including the Sharpless H ii regions S152, S235, S255, S269, G45.1+0.1, G45.5+0.1, AFCRL infrared object No. 809--2992, and Herbig-Haro objects 1 and 9. The new H 2 O sources detected in H ii regions are associated, but not coincident, with the the radio condensations. Water vapor line emission was detected in approx.25 percent of the regions searched. The association of H 2 O sources with regions of star formation is taken to be real. The spatial relationship of H 2 O sources to infrared objects, radio condensations, class I OH sources, and molecular clouds are discussed. The suggestion is made that an H 2 O source may be excited by a highly obscured star of extreme youth

  7. Neutron scattering studies of the H2a-H2b and (H3-H4)2 histone complexes

    International Nuclear Information System (INIS)

    Carlson, R.D.

    1984-01-01

    Neutron scattering experiments have shown that both the (H3-H4)2 and H2a-H2b histone complexes are quite asymmetric in solution. The (H3-H4)2 tetramer is an oblate or flattened structure, with a radius of gyration almost as large as that of the core octamer. If the tetramer is primarily globular, it must have an axial ratio of about 1:5. It is more likely, however, that this asymmetry results in part from N-terminal arms that extend outward approximately within the major plane of the particle. If this is the case, less asymmetric models for the globular part of the tetramer, including a dislocated disk of the type proposed by Klug et al. (23), can be made consistent with the scattering data. The H2a-H2b dimer, on the other hand, is an elongated structure. The low resolution data are in good agreement with those calculated for a cylindrical model 64 X 27 A, but other elongated models fit those data almost as well, including one that approximates free N-terminal arms at each end. Free arms are not necessary, but they must extend from the ends if they exist. A contrast matching experiment done with 50% deuterated H2b and undeuterated H2a in the reconstituted dimer showed that these two histones must each be rather elongated within the complex and are not just confined to one end. The amount of scattering contrast between the undeuterated and 50% deuterated histones was sufficient to suggest further experiments using complexes reconstituted from mixtures of undeuterated and partially deuterated histones which will help elucidate their arrangement within the histone complexes and within the octamer core of the nucleosome core particle

  8. Standard Molar Enthalpy of Formation of RE(C5H8NS2)3(C12H8N2)

    Institute of Scientific and Technical Information of China (English)

    Meng Xiangxin; Shuai Qi; Chen Sanping; Xie Gang; Gao Shengli; Shi Qizhen

    2005-01-01

    Four solid ternary complexes of RE (C5H8NS2)3(C12H8N2) (RE=Eu, Gd, Tb, Dy) were synthesized in absolute ethanol by rare earth chloride low hydrate with the mixed ligands of ammonium pyrrolidinedi-thiocarbamate (APDC) and 1, 10-phenanthroline*H2O (o-phen*H2O) in the ordinary laboratory atmosphere without any cautions against moisture or air sensitivity. IR spectra of the complexes show that the RE3+ coordinated with six sulfur atoms of three PDC- and two nitrogen atoms of o-phen*H2O. It was assumed that the coordination number of RE3+ is eight. The constant-volume combustion energies of the complexes, ΔcU, were determined as (-16937.88±9.79 ), (-17588.79±8.62 ), (-17747.14±8.25 ) and (-17840.37±8.87 ) kJ*mol-1, by a precise rotating-bomb calorimeter at 298.15 K. Its standard molar enthalpies of combustion, ΔcHθm, and standard molar enthalpies of formation, ΔfHθm, were calculated as (-16953.37±9.79), (-17604.28±8.62), (-17762.63±8.25), (-17855.86±8.87) kJ*mol-1 and (-857.04±10.52), (-282.43±9.58), (-130.08±9.13), (-55.75±9.83) kJ*mol-1.

  9. Observations of middle atmospheric H2O and O3 during the 2010 major sudden stratospheric warming by a network of microwave radiometers

    Directory of Open Access Journals (Sweden)

    N. Kämpfer

    2012-08-01

    Full Text Available In this study, we present middle atmospheric water vapor (H2O and ozone (O3 measurements obtained by ground-based microwave radiometers at three European locations in Bern (47° N, Onsala (57° N and Sodankylä (67° N during Northern winter 2009/2010. In January 2010, a major sudden stratospheric warming (SSW occurred in the Northern Hemisphere whose signatures are evident in the ground-based observations of H2O and O3. The observed anomalies in H2O and O3 are mostly explained by the relative location of the polar vortex with respect to the measurement locations. The SSW started on 26 January 2010 and was most pronounced by the end of January. The zonal mean temperature in the middle stratosphere (10 hPa increased by approximately 25 Kelvin within a few days. The stratospheric vortex weakened during the SSW and shifted towards Europe. In the mesosphere, the vortex broke down, which lead to large scale mixing of polar and midlatitudinal air. After the warming, the polar vortex in the stratosphere split into two weaker vortices and in the mesosphere, a new, pole-centered vortex formed with maximum wind speed of 70 m s−1 at approximately 40° N. The shift of the stratospheric vortex towards Europe was observed in Bern as an increase in stratospheric H2O and a decrease in O3. The breakdown of the mesospheric vortex during the SSW was observed at Onsala and Sodankylä as a sudden increase in mesospheric H2O. The following large-scale descent inside the newly formed mesospheric vortex was well captured by the H2O observations in Sodankylä. In order to combine the H2O observations from the three different locations, we applied the trajectory mapping technique on our H2O observations to derive synoptic scale maps of the H2O distribution. Based on our observations and the 3-D wind field, this method allows determining the approximate development of the stratospheric and mesospheric polar vortex and demonstrates the potential of a network of ground

  10. 5-Imino-3,4-diphenyl-1H-pyrrol-2-one

    Directory of Open Access Journals (Sweden)

    Evgeny Bulatov

    2014-02-01

    Full Text Available The title compound, C16H12N2O, exists in the crystalline state as the 5-imino-3,4-diphenyl-1H-pyrrol-2-one tautomer. The dihedral angles between the pyrrole and phenyl rings are 35.3 (2 and 55.3 (2°. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generate a graph-set motif of R22(8 via N—H...N hydrogen bonds.

  11. Solid-State Synthesis and Structure of the Enigmatic Ammonium Octaborate: (NH4)2[B7O9(OH)5]·3/4B(OH)3·5/4H2O.

    Science.gov (United States)

    Neiner, Doinita; Sevryugina, Yulia V; Schubert, David M

    2016-09-06

    The compound known since the 19th century as ammonium octaborate was structurally characterized revealing the ammonium salt of the ribbon isomer of the heptaborate anion, [B7O9(OH)5](2-), with boric acid and water molecules. Of composition (NH4)2B7.75O12.63·4.88H2O, it approximates the classical ammonium octaborate composition (NH4)2B8O13·6H2O and has the structural formula {(NH4)2[B7O9(OH)5]}4·3B(OH)3·5H2O. It spontaneously forms at room temperature in solid-state mixtures of ammonium tetraborate and ammonium pentaborate. It crystallizes in the monoclinic space group P21/c with a = 11.4137(2) Å, b = 11.8877(2) Å, c = 23.4459(3) Å, β = 90.092(1)°, V = 3181.19(8) Å(3), and Z = 2 and contains well-ordered ammonium cations and [B7O9(OH)5](2-) anions and disordered B(OH)3 and H2O molecules linked by extensive H bonding. Expeditious solid-state formation of the heptaborate anion under ambient conditions has important implications for development of practical syntheses of industrially useful borates.

  12. H{sub 2} assisted NH{sub 3}-SCR over Ag/Al{sub 2}O{sub 3} for automotive applications

    Energy Technology Data Exchange (ETDEWEB)

    Fogel, S.

    2013-05-15

    The up-coming strict emission legislation demands new and improved catalysts for diesel vehicle deNO{sub x}. The demand for low-temperature activity is especially challenging. H{sub 2}-assisted NH{sub 3}-SCR over Ag/Al{sub 2}O{sub 3} has shown a very promising low-temperature activity and a combination of Ag/Al{sub 2}O{sub 3} and Fe-BEA can give a high NO{sub x} conversion in a broad temperature window without the need to dose H{sub 2} at higher temperatures. The aim of this study has been to investigate the combined Ag/Al{sub 2}O{sub 3} and Fe-BEA catalyst system both at laboratory-scale and in full-scale engine bench testing. The catalysts were combined both in a sequential dual-bed layout and a dual-layer layout where the catalysts were coated on top of each other. The Ag/Al{sub 2}O{sub 3} catalyst was also investigated with the aim of improving the sulphur tolerance and low-temperature activity by testing different alumina-supports. A large focus of this study has been the preparation of monolithic catalyst bricks for the catalyst testing. A high SBET and higher Ag loading gave a high sulphur tolerance and activity. It was believed that the high S{sub BET} is needed to give a higher NH{sub 3} adsorption capacity, necessary for the SCR reaction. A higher Ag loading gives more Ag sites and probably a favourable Ag dispersion. Testing with sulphur gave an increased activity of the catalysts. Testing of monolithic catalysts showed a similar activity enhancement after a few standard test cycles. A change in the dispersion or state of Ag can be possible reasons for the activation seen and the activation was believed to be related to Ag and not the alumina. Small-scale laboratory testing showed that it was preferred to have Ag/Al{sub 2}O{sub 3} either upstream or as the outer layer of Fe-BEA. This was attributed to complete NH{sub 3} oxidation over Fe-BEA giving a deficit of NH{sub 3} over the Ag/Al{sub 2}O{sub 3} if it was placed downstream or as the inner layer

  13. The MgSeO4-UO2SeO4-H2O system at 25 deg C

    International Nuclear Information System (INIS)

    Serezhkina, L.B.; Serezhkin, V.N.

    1984-01-01

    The method of isothermal solubility at 25 deg C has been used to study MgSeO 4 -UO 2 SeO 4 -H 2 O system. Formation of the new compound Mg 2 (UO 2 ) 3 (SeO 4 ) 5 X32H 2 O, congruently soluble in water is stated. Thermographic and X-ray diffraction investigations of the prepared magnesium selenato-uranylate and products of its dehydration are conducted

  14. Growth of GaN layers using Ga2O vapor obtained from Ga and H2O vapor

    International Nuclear Information System (INIS)

    Sumi, Tomoaki; Taniyama, Yuuki; Takatsu, Hiroaki; Juta, Masami; Kitamoto, Akira; Imade, Mamoru; Yoshimura, Masashi; Mori, Yusuke; Isemura, Masashi

    2015-01-01

    In this study, we performed growth of GaN layers using Ga 2 O vapor synthesized from Ga and H 2 O vapor. In this process, we employed H 2 O vapor instead of HCl gas in hydride vapor phase epitaxy (HVPE) to synthesize Ga source gas. In the synthesis reaction of Ga 2 O, a Ga 2 O 3 whisker formed and covered Ga, which impeded the synthesis reaction of Ga 2 O. The formation of the Ga 2 O 3 whisker was suppressed in H 2 ambient at high temperatures. Then, we adopted this process to supply a group III precursor and obtained an epitaxial layer. X-ray diffraction (XRD) measurement revealed that the epitaxial layer was single-crystalline GaN. Growth rate increased linearly with Ga 2 O partial pressure and reached 104 µm/h. (author)

  15. Human milk H2O2 content: does it benefit preterm infants?

    Science.gov (United States)

    Cieslak, Monika; Ferreira, Cristina H F; Shifrin, Yulia; Pan, Jingyi; Belik, Jaques

    2018-03-01

    BackgroundHuman milk has a high content of the antimicrobial compound hydrogen peroxide (H 2 O 2 ). As opposed to healthy full-term infants, preterm neonates are fed previously expressed and stored maternal milk. These practices may favor H 2 O 2 decomposition, thus limiting its potential benefit to preterm infants. The goal of this study was to evaluate the factors responsible for H 2 O 2 generation and degradation in breastmilk.MethodsHuman donors' and rats' milk, along with rat mammary tissue were evaluated. The role of oxytocin and xanthine oxidase on H 2 O 2 generation, its pH-dependent stability, as well as its degradation via lactoperoxidase and catalase was measured in milk.ResultsBreast tissue xanthine oxidase is responsible for the H 2 O 2 generation and its milk content is dependent on oxytocin stimulation. Stability of the human milk H 2 O 2 content is pH-dependent and greatest in the acidic range. Complete H 2 O 2 degradation occurs when human milk is maintained, longer than 10 min, at room temperature and this process is suppressed by lactoperoxidase and catalase inhibition.ConclusionFresh breastmilk H 2 O 2 content is labile and quickly degrades at room temperature. Further investigation on breastmilk handling techniques to preserve its H 2 O 2 content, when gavage-fed to preterm infants is warranted.

  16. Deposition of ZnSO4 · 3Zn(OH2 · 4H2O films by SILAR method and their study by XRD, SEM and µ-Raman Depósito de películas de ZnSO4 • 3Zn(OH2 • 4H2O por el método SILAR y su estudio por DRX, SEM Y μ-RAMAN

    Directory of Open Access Journals (Sweden)

    F N Jiménez García

    2012-06-01

    Full Text Available ZnSO4 · 3Zn(OH2 · 4H2O(Zinc Sulfate Hidroxide Hidrate films were obtained on glass substrates by SILAR method. It was employed a precursorsolution of ZnSO4 and MnSO4 and water near boiling point complexed with 1 ml of NH4OH as a second solution. Films were treated on air at 300oC by 1 hour. Both films ZnSO4·3Zn(OH2·4H2O as ZnO are important protective against zinc corrosion because they are passive films that give a longer duration to material, it is therefore relevant to study their response to temperature changes. For those reasons films were analyzed before and after thermal treatment to study the structural and morphological changes by X ray diffraction (XRD, Scanning electron microscopy (SEM and Raman Microscopy techniques. It was found before thermal treatment by XRD thepresence of ZnSO4 · 3Zn(OH2 · 4H2O triclinic phase and after such treatment the ZnO hexagonal phase was evidenced. The morphology identified by SEM before thermal treatment was sheets formed by platelet like structure of micrometric size which changes after thermal treatment to a combination ofthose sheets with flowers like structure characteristic of ZnO hexagonal. By µ-Raman the hexagonal ZnO phase before thermal treatment as the triclinicZnSO4 · 3Zn(OH2 · 4H2O phase after thermal treatment were confirmed.One objective of this study was to obtain this protective corrosion material in a controlled manner by techiniques of low cost and high simplicity as Silarmethod. Which, even under temperture increases continue being protective corrosion although suffers phase changes because new phases have protectivecorrosive characteristics too.Se obtuvieron películas de ZnSO4 · 3Zn(OH2 · 4H2O (Zinc Sulfate Hidroxide Hidrate sobre sustratos de vidrio mediante procedimiento SILAR. Se empleó una solución precursora de ZnSO4 y MnSO4 y una segunda solución de agua a ebullición acomplejada con 1 ml de NH4OH. Se realizó tratamiento térmico en aire a 300oC por

  17. Al2O3 dielectric layers on H-terminated diamond: Controlling surface conductivity

    Science.gov (United States)

    Yang, Yu; Koeck, Franz A.; Dutta, Maitreya; Wang, Xingye; Chowdhury, Srabanti; Nemanich, Robert J.

    2017-10-01

    This study investigates how the surface conductivity of H-terminated diamond can be preserved and stabilized by using a dielectric layer with an in situ post-deposition treatment. Thin layers of Al2O3 were grown by plasma enhanced atomic layer deposition (PEALD) on H-terminated undoped diamond (100) surfaces. The changes of the hole accumulation layer were monitored by correlating the binding energy of the diamond C 1s core level with electrical measurements. The initial PEALD of 1 nm Al2O3 resulted in an increase of the C 1s core level binding energy consistent with a reduction of the surface hole accumulation and a reduction of the surface conductivity. A hydrogen plasma step restored the C 1s binding energy to the value of the conductive surface, and the resistance of the diamond surface was found to be within the range for surface transfer doping. Further, the PEALD growth did not appear to degrade the surface conductive layer according to the position of the C 1s core level and electrical measurements. This work provides insight into the approaches to establish and control the two-dimensional hole-accumulation layer of the H-terminated diamond and improve the stability and performance of H-terminated diamond electronic devices.

  18. The Cheshire-cat-like Behavior of 2nu(sub 3) Overtone of Co2 near 2.134 micron: NIR Lab Spectra of Solid CO2 in H2O and CH3OH

    Science.gov (United States)

    Bernstein, Max; Sandford, Scott; Cruikshank, Dale

    2005-01-01

    Infrared (IR) spectra have demonstrated that solid H2O is very common in the outer Solar System, and solid carbon dioxide (CO2) has been detected on icy satellites, comets, and planetismals throughout the outer Solar System. In such environments, CO2 and H2O must sometimes be mixed at a molecular level, changing their IR absorption features. In fact, the IR spectra of CO2-H2O mixtures are not equivalent to a linear combination of the spectra of the pure materials. Laboratory IR spectra of pure CO2 and H2O have been published but a lack of near-IR spectra of CO2-H2O mixtures has made the interpretation of outer Solar System spectra more difficult. We present near infrared (IR) spectra of CO2 in H2O and in CH3OH compared to that of pure solid CO2 and find significant differences. Peaks not present in either pure H2O or pure CO2 spectra become evident. First, the CO2 (2nu(sub 3)) overtone near 2.134 micron (4685/ cm) that is not seen in pure solid CO2 is prominent in the spectrum of a CO2/H2O = 25 mixture. Second, a 2.74 micron (3650/ cm) dangling OH feature of water (and a potentially related peak at 1.89 micron) appear in the spectra of CO2-H2O ice mixtures, but may not be specific to the presence of CO2. Other CO2 peaks display shifts in position and increased width because of intermolecular interactions with water. Changes in CO2 peak positions and profiles on warming of a CO2/H2O = 5 mixture are consistent with 'segregation' of the ice into nearly pure separate components. Absolute strengths for absorptions of CO2 in solid H2O are estimated. Similar results are observed for CO2 in solid CH3OH. Since the CO2 ( 2nu(sub 3)) overtone near 2.134 micron (4685/ cm) is not present in pure CO2 but prominent in mixtures it may be a good observational indicator of whether solid CO2 is a pure material or intimately mixed with other molecules. Significant changes in the near IR spectrum of solid CO2 in the presence of H2O and CH3OH means that the abundance of solid CO2 in the

  19. The rates and mechanisms of water exchange of actinide aqua ions: A variable temperature 17O NMR study of U(H2O)104+, UF(H2O)93+, and Th(H2O)104+

    International Nuclear Information System (INIS)

    Farkas, I.; Grenthe, I.; Banyai, I.

    2000-01-01

    The rate constants and the activation parameters for the exchange between water solvent and [U(H 2 O) 10 ] 4+ and [UF(H 2 O) 9 ] 3+ , and a lower limit for the rate constant at room temperature for [Th(H 2 O) 10 ] 4+ , were determined by 17 O NMR spectroscopy in the temperature range 255--305 K. The experiments were made at different constant hydrogen ion concentrations, which varied between 0.16 and 0.8 mol kg -1 . The Th(IV) system was investigated using Tb 3+ as a shift reagent. The following kinetic parameters at 25 C were obtained: k ex = (5.4 ± 0.6) 10 6 x -1 , ΔH double dagger = 34 ± 3 kJ mol -1 , ΔS ++ = -16 ± 10 J mol -1 K -1 for U 4+ (aq), k ex = (5.5 ± 0.7) 10 6 x -1 , ΔH d ouble dagger = 34 ± 3 kJ mol -1 , ΔS ++ = 3 ± 15 J mol -1 K -1 for UF 3+ (Iaq), and k ex > 5 10 7 s -1 for Th 4+ (aq), where the uncertainty is given at the 2σ-level. This is the first experimental information on the kinetic parameters for the exchange of water for any M 4+ ion. There is no information on the rates and mechanisms of ligand substitutions involving other mono-dentate ligands, hence the mechanistic interpretation of the data is by necessity provisional. The kinetic data and the known ground-state geometry with a coordination number of 10 ± 1 for the Th(IV) and U(IV) complexes suggest a dissociatively activated interchange mechanism. There is no noticeable effect of coordination of one fluoride or one hydroxide to U(IV) on the water exchange rate. This is unusual, for other metal ions there is a strong labilizing of coordinated water when a second ligand is bonded, e.g., in complexes of aluminum and some d-transition elements. In previous studies of the rates and mechanisms of ligand exchange in uranium (VI) systems the authors found a strong decrease in the lability of coordinated water in some fluoride containing complexes

  20. Intermolecular potential and rovibrational states of the H{sub 2}O-D{sub 2} complex

    Energy Technology Data Exchange (ETDEWEB)

    Avoird, Ad van der, E-mail: A.vanderAvoird@theochem.ru.nl [Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Scribano, Yohann [Laboratoire Interdisciplinaire Carnot de Bourgogne-UMR 5209, CNRS-Universite de Bourgogne, 9 Av. Alain Savary, B.P. 47870, F-21078 Dijon Cedex (France); Faure, Alexandre [UJF-Grenoble 1/CNRS, Institut de Planetologie et d' Astrophysique de Grenoble (IPAG) UMR 5274, Grenoble F-38041 (France); Weida, Miles J. [Daylight Solutions, 15378 Avenue of Science, San Diego, CA 92128 (United States); Fair, Joanna R. [Department of Radiology, MSC10 5530, 1 University of New Mexico, Albuquerque, NM 87131-0001 (United States); Nesbitt, David J. [JILA, University of Colorado and National Institute of Standards and Technology, and Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO 80309-0440 (United States)

    2012-05-03

    Graphical abstract: H{sub 2}O-D{sub 2} potential surface and pH{sub 2}O-oD{sub 2} ground state wave function, for planar geometries. Highlights: Black-Right-Pointing-Pointer The interaction between H{sub 2}O and H{sub 2} is of great astrophysical interest. Black-Right-Pointing-Pointer The rovibrational states of H{sub 2}O-D{sub 2} were computed on an ab initio potential surface. Black-Right-Pointing-Pointer Results are compared with the rovibrational states of H{sub 2}O-H{sub 2} computed recently. Black-Right-Pointing-Pointer We measured the high-resolution infrared spectrum of H{sub 2}O-D{sub 2} in the H{sub 2}O bend region. Black-Right-Pointing-Pointer Comparison with the calculations provides information on H{sub 2}O-H{sub 2} potential surface. - Abstract: A five-dimensional intermolecular potential for H{sub 2}O-D{sub 2} was obtained from the full nine-dimensional ab initio potential surface of Valiron et al. [P. Valiron, M. Wernli, A. Faure, L. Wiesenfeld, C. Rist, S. Kedzuch, J. Noga, J. Chem. Phys. 129 (2008) 134306] by averaging over the ground state vibrational wave functions of H{sub 2}O and D{sub 2}. On this five-dimensional potential with a well depth D{sub e} of 232.12 cm{sup -1} we calculated the bound rovibrational levels of H{sub 2}O-D{sub 2} for total angular momentum J = 0-3. The method used to compute the rovibrational levels is similar to a scattering approach-it involves a basis of coupled free rotor wave functions for the hindered internal rotations and the overall rotation of the dimer-while it uses a discrete variable representation of the intermolecular distance coordinate R. The basis was adapted to the permutation symmetry associated with the para/ortho (p/o) nature of both H{sub 2}O and D{sub 2}, as well as to inversion symmetry. As expected, the H{sub 2}O-D{sub 2} dimer is more strongly bound than its H{sub 2}O-H{sub 2} isotopologue [cf. A. van der Avoird, D.J. Nesbitt, J. Chem. Phys. 134 (2011) 044314], with dissociation energies D