WorldWideScience

Sample records for synthesis modeling iii

  1. Yunnan-III models for evolutionary population synthesis

    Science.gov (United States)

    Zhang, F.; Li, L.; Han, Z.; Zhuang, Y.; Kang, X.

    2013-02-01

    We build the Yunnan-III evolutionary population synthesis (EPS) models by using the mesa stellar evolution code, BaSeL stellar spectra library and the initial mass functions (IMFs) of Kroupa and Salpeter, and present colours and integrated spectral energy distributions (ISEDs) of solar-metallicity stellar populations (SPs) in the range of 1 Myr to 15 Gyr. The main characteristic of the Yunnan-III EPS models is the usage of a set of self-consistent solar-metallicity stellar evolutionary tracks (the masses of stars are from 0.1 to 100 M⊙). This set of tracks is obtained by using the state-of-the-art mesa code. mesa code can evolve stellar models through thermally pulsing asymptotic giant branch (TP-AGB) phase for low- and intermediate-mass stars. By comparisons, we confirm that the inclusion of TP-AGB stars makes the V - K, V - J and V - R colours of SPs redder and the infrared flux larger at ages log(t/yr) ≳ 7.6 [the differences reach the maximum at log(t/yr) ˜ 8.6, ˜0.5-0.2 mag for colours, approximately two times for K-band flux]. We also find that the colour-evolution trends of Model with-TPAGB at intermediate and large ages are similar to those from the starburst99 code, which employs the Padova-AGB stellar library, BaSeL spectral library and the Kroupa IMF. At last, we compare the colours with the other EPS models comprising TP-AGB stars (such as CB07, M05, V10 and POPSTAR), and find that the B - V colour agrees with each other but the V-K colour shows a larger discrepancy among these EPS models [˜1 mag when 8 ≲ log(t/yr) ≲ 9]. The stellar evolutionary tracks, isochrones, colours and ISEDs can be obtained on request from the first author or from our website (http://www1.ynao.ac.cn/~zhangfh/). Using the isochrones, you can build your EPS models. Now the format of stellar evolutionary tracks is the same as that in the starburst99 code; you can put them into the starburst99 code and get the SP's results. Moreover, the colours involving other passbands

  2. Synthesis, characterisation and modelling of a ferromagnetically coupled chromium(III) Dimer

    DEFF Research Database (Denmark)

    Morsing, Thorbjørn Juul; Weihe, Høgni; Bendix, Jesper

    2014-01-01

    A rare example of a ferromagnetically coupled dinuclear chromium(III) complex, the di-μ-hydroxobis[tetrakis(isothiocyanato)chromate(III)] anion, is reported. This complex has been synthesised from the oxo-bridged acetonitrile complex [(CH3CN)5CrOCr(NCCH3)5](BF4)4 and isolated as the solvated tetr...

  3. A new stellar spectrum interpolation algorithm and its application to Yunnan-III evolutionary population synthesis models

    Science.gov (United States)

    Cheng, Liantao; Zhang, Fenghui; Kang, Xiaoyu; Wang, Lang

    2018-05-01

    In evolutionary population synthesis (EPS) models, we need to convert stellar evolutionary parameters into spectra via interpolation in a stellar spectral library. For theoretical stellar spectral libraries, the spectrum grid is homogeneous on the effective-temperature and gravity plane for a given metallicity. It is relatively easy to derive stellar spectra. For empirical stellar spectral libraries, stellar parameters are irregularly distributed and the interpolation algorithm is relatively complicated. In those EPS models that use empirical stellar spectral libraries, different algorithms are used and the codes are often not released. Moreover, these algorithms are often complicated. In this work, based on a radial basis function (RBF) network, we present a new spectrum interpolation algorithm and its code. Compared with the other interpolation algorithms that are used in EPS models, it can be easily understood and is highly efficient in terms of computation. The code is written in MATLAB scripts and can be used on any computer system. Using it, we can obtain the interpolated spectra from a library or a combination of libraries. We apply this algorithm to several stellar spectral libraries (such as MILES, ELODIE-3.1 and STELIB-3.2) and give the integrated spectral energy distributions (ISEDs) of stellar populations (with ages from 1 Myr to 14 Gyr) by combining them with Yunnan-III isochrones. Our results show that the differences caused by the adoption of different EPS model components are less than 0.2 dex. All data about the stellar population ISEDs in this work and the RBF spectrum interpolation code can be obtained by request from the first author or downloaded from http://www1.ynao.ac.cn/˜zhangfh.

  4. Exposure to monomethylarsonous acid (MMA(III)) leads to altered selenoprotein synthesis in a primary human lung cell model.

    Science.gov (United States)

    Meno, Sarah R; Nelson, Rebecca; Hintze, Korry J; Self, William T

    2009-09-01

    Monomethylarsonous acid (MMA(III)), a trivalent metabolite of arsenic, is highly cytotoxic and recent cell culture studies suggest that it might act as a carcinogen. The general consensus of studies indicates that the cytotoxicity of MMA(III) is a result of increased levels of reactive oxygen species (ROS). A longstanding relationship between arsenic and selenium metabolism has led to the use of selenium as a supplement in arsenic exposed populations, however the impact of organic arsenicals (methylated metabolites) on selenium metabolism is still poorly understood. In this study we determined the impact of exposure to MMA(III) on the regulation of expression of TrxR1 and its activity using a primary lung fibroblast line, WI-38. The promoter region of the gene encoding the selenoprotein thioredoxin reductase 1 (TrxR1) contains an antioxidant responsive element (ARE) that has been shown to be activated in the presence of electrophilic compounds. Results from radiolabeled selenoproteins indicate that exposure to low concentrations of MMA(III) resulted in increased synthesis of TrxR1 in WI-38 cells, and lower incorporation of selenium into other selenoproteins. MMA(III) treatment led to increased mRNA encoding TrxR1 in WI-38 cells, while lower levels of mRNA coding for cellular glutathione peroxidase (cGpx) were detected in exposed cells. Luciferase activity of TrxR1 promoter fusions increased with addition of MMA(III), as did expression of a rat quinone reductase (QR) promoter fusion construct. However, MMA(III) induction of the TRX1 promoter fusion was abrogated when the ARE was mutated, suggesting that this regulation is mediated via the ARE. These results indicate that MMA(III) alters the expression of selenoproteins based on a selective induction of TrxR1, and this response to exposure to organic arsenicals that requires the ARE element.

  5. Titanium (III) chloride mediated synthesis of furan derivatives ...

    Indian Academy of Sciences (India)

    Titanocene(III) chloride (Cp2TiCl) mediated one-pot synthesis of furan derivatives has been accomplished. This radical method has been applied for the synthesis of a furanomonoterpene, evodone. Ti(III) species was prepared in situ from commercially available titanocene dichloride (Cp2TiCl2) and zinc dust in THF.

  6. Synthesis and Characterization of a Schiff Base Cobalt (III) Complex ...

    African Journals Online (AJOL)

    2017-12-18

    Dec 18, 2017 ... Synthesis and Characterization of a Schiff Base Cobalt (III) Complex and ... zinc, palladium, magnesium and gold and most ..... Synthesis, spectral characterization, solution equilibria, in vitro antibacterial and cytotoxic activities of Cu(II), Ni(II), Mn(II), Co(II) and Zn(II) complexes with Schiff base derived from 5 ...

  7. Mammogram synthesis using a three-dimensional simulation. III. Modeling and evaluation of the breast ductal network

    International Nuclear Information System (INIS)

    Bakic, Predrag R.; Albert, Michael; Brzakovic, Dragana; Maidment, Andrew D. A.

    2003-01-01

    A method is proposed for realistic simulation of the breast ductal network as part of a computer three-dimensional (3-D) breast phantom. The ductal network is simulated using tree models. Synthetic trees are generated based upon a description of ductal branching by ramification matrices (R matrices), whose elements represent the probabilities of branching at various levels of a tree. We simulated the ductal network of the breast, consisting of multiple lobes, by random binary trees (RBT). Each lobe extends from the ampulla and consists of branching ductal segments of decreasing size, and the associated terminal ductal-lobular units. The lobes follow curved paths that project from the nipple toward the chest wall. We have evaluated the RBT model by comparing manually- traced ductal networks from 25 projections of ductal lobes in clinical galactograms and manually- traced networks from 23 projections of synthetic RBTs. A root-mean-square (rms) fractional error of 41%, between the R-matrix elements corresponding to clinical and synthetic images, was computed. This difference was influenced by projection and segmentation artifacts and by the limited number of available images. In addition, we analyzed 23 synthetic trees generated using R matrices computed from clinical images. A comparison of these synthetic and clinical images yielded a rms fractional error of 11%, suggesting the possibility that a more appropriate model of the ductal branching morphology may be developed. Rejection of the RBT model also suggests the existence of a relationship between ductal branching morphology and the state of mammary development and pathology

  8. Synthesis and reactivity of triscyclopentadienyl uranium (III) and (IV) complexes

    International Nuclear Information System (INIS)

    Berthet, J.C.

    1992-01-01

    The reactions of (RC 5 H 4 ) 3 U with R=trimethylsilylcyclopentadienyl or tertiobutylcyclopentadienyl are studied for the synthesis of new uranium organometallic compounds. Reactions with sodium hydride are first described uranium (III) anionic hydrides obtained are oxidized for synthesis of stable uranium (IV) organometallic hydrides. Stability of these compounds is discussed. Reactivity of these uranium (III) and (IV) hydrides are studied. Formation of new binuclear compounds with strong U-O and U-N bonds is examined and crystal structure are presented. Monocyclooctatetraenylic uranium complexes are also investigated

  9. Thallium (III) salts utilization in organic synthesis. Part II

    International Nuclear Information System (INIS)

    Ferraz, H.M.C.

    1989-01-01

    The utilizations of thallium (III) salts in organic synthesis with carbonylic and acitylenic substrates are presented. The reactions of carbonylic substra3ts with kitones and the oxidation reactions of acetylenic substrates are shown. Others reactions including thallium (III) salts and non aromatic unsatured substracts, as cleasage of ethers and epoxide using thallium trinitrate, hydrazones treatments with thallium triacetates, etc, are also mentioned. (C.G.C.) [pt

  10. Fe (III) complex of mefloquine hydrochloride: Synthesis ...

    African Journals Online (AJOL)

    As part of the ongoing research for more effective antimalarial drug, Fe (III) complex of mefloquine hydrochloride (antimalarial drug) was synthesized using template method. Mefloquine was tentatively found to have coordinated through the hydroxyl and the two nitrogen atoms in the quinoline and piperidine in the structure, ...

  11. Gold (III) pentafluorophenylarylazoimidazole: Synthesis and spectral ...

    Indian Academy of Sciences (India)

    AuIII(C6F5)3 (RaaiR')] [RaaiR' = -R-C6H4-N=N-C3H2-NN-1-R', (1-3), R = H (a), Me (b), Cl (c) and R' = Me (1), CH2CH3 (2), CH2Ph (3), tht is tetrahydrothiophen]. The nine new complexes are characterised by ES/MS as well as FAB, IR and ...

  12. Thallium (III) salts utilization in organic synthesis. Part I

    International Nuclear Information System (INIS)

    Ferraz, H.M.C.

    1987-01-01

    The utilization of thallium (III) salts in organic synthesis is cited, consisting in oxidation of non aromatic unsatured substrats, as olefins. The reactions with simple olefin, diene, rings rearrangement and cydization reaction of alcohols and unsatured carboxylics acids are discussed. (C.G.C.) [pt

  13. One-pot synthesis of an Mn(III)–Cu(II)–Mn(III) trinuclear ...

    Indian Academy of Sciences (India)

    Keywords. One-pot synthesis; trinuclear heterometallic compound; crystal structure; dithiolene; non- .... elemental analysis, ESR, IR and electronic spectral studies. Compound 1 was finally characterized un- ambiguously by single crystal X-ray structural analysis. Table 1. .... sulphur involving interaction with Mn(III) cation).

  14. Synthesis, characterization and stability of Cr(III) and Fe(III) hydroxides

    International Nuclear Information System (INIS)

    Papassiopi, N.; Vaxevanidou, K.; Christou, C.; Karagianni, E.; Antipas, G.S.E.

    2014-01-01

    Highlights: • Fe(III)–Cr(III) hydroxides enhance groundwater quality better than pure Cr(III) compounds. • Crystalline Cr(OH) 3 ·3H 2 O was unstable, with a solubility higher than 50 μg/l. • Amorphous Cr(OH) 3 (am) was stable with a solubility lower than 50 μg/l in the range 5.7 0.75 Cr 0.25 (OH) 3 , the stability region was extended to 4.8 3 ·xH 2 O whereas in the presence of iron the precipitate is a mixed Fe (1−x) Cr x (OH) 3 phase. In this study, we report on the synthesis, characterisation and stability of mixed (Fe x ,Cr 1−x )(OH) 3 hydroxides as compared to the stability of Cr(OH) 3 . We established that the plain Cr(III) hydroxide, abiding to the approximate molecular formula Cr(OH) 3 ·3H 2 O, was crystalline, highly soluble, i.e. unstable, with a tendency to transform into the stable amorphous hydroxide Cr(OH) 3 (am) phase. Mixed Fe 0.75 Cr 0.25 (OH) 3 hydroxides were found to be of the ferrihydrite structure, Fe(OH) 3 , and we correlated their solubility to that of a solid solution formed by plain ferrihydrite and the amorphous Cr(III) hydroxide. Both our experimental results and thermodynamic calculations indicated that mixed Fe(III)–Cr(III) hydroxides are more effective enhancers of groundwater quality, in comparison to the plain amorphous or crystalline Cr(III) hydroxides, the latter found to have a solubility typically higher than 50 μg/l (maximum EU permitted Cr level in drinking water), while the amorphous Cr(OH) 3 (am) phase was within the drinking water threshold in the range 5.7 0.75 Cr 0.25 (OH) 3 hydroxides studied were of extended stability in the 4.8 < pH < 13.5 range

  15. Synthesis, characterization and application of iron (II, III) oxide (Fe3O4) magnetic nanoparticles in mimic of wound healing model

    Science.gov (United States)

    Konyala, Divya

    The research study focused on synthesis, characterization and applications of Fe3O4 core-shelled magnetic nanomaterials. This Fe3O4 magnetic nanomaterials will be prepared by using cost effective and convenient wet-chemistry method and will encapsulated using aqueous extracts of medicinal natural products. Three natural products namely Symplocos racemosa, Picrorhiza kurroa and Butea monosperma used to encapsulate Fe3O 4 MNMs due to their scope to reduce the risk of cancer, improves health, increase energy and enhance the immunity. These three medicinal natural products are synthesize by using water as a solvents to derive its active constituents, which will further used to functionalize the magnetic nanomaterials. The magnetic nanoparticles characterization studies performed using X-ray powder diffraction, Scanning electron microscope, Transmission electron microscope, Ultraviolet-visible spectroscopy, Fourier Transform Infrared spectroscopy (FT-IR) and Magnetic property. Fe3O4 magnetic nanomaterials biological activity was tested on Gram-negative bacteria (Escherichia coli). The results pointed out that, due to the adequate coating of Fe 3O4 (Iron Oxide) core by the medicinal chemical constituents from the natural products, the absorption of Fe3O4 magnetic nanomaterials was not detected in the UV-VIS Spectroscopy. TEM images showed that Fe3O4 coated with natural product extract in core-shelled structure, and the size of the particle ranges from 6 nm to 10 nm. Fourier Transform Infrared spectroscopy (FT-IR) was performed to determine the nature of chemicals present in natural extracts and functionalized Fe3O 4 magnetic nanomaterials. The model of wound healing mimic and antibacterial activity performed on gram-negative (Escherichia coli), indicating steady increasing cell growth after adding Fe3O4 MNMs. It was also found that MNMs synthesized at high temperatures shows less wound healing activity, when compared to MNMs prepared at room temperature due to formation

  16. Synthesis and characterization of Ni(III)N3S2 complexes as active site models for the oxidized form of nickel superoxide dismutase.

    Science.gov (United States)

    Chiang, Chien-Wei; Chu, Yun-Li; Chen, Hong-Ling; Kuo, Ting-Shen; Lee, Way-Zen

    2014-05-19

    Nickel complexes, [Ni(H2BA(R)TPP)](ClO4)2 (R = Ph for 1 or iPr for 2), supported by a pentadentate ligand H2BA(R)TPP were synthesized and oxidized to form Ni(III) species having a N3S2 coordination environment to mimic the active site of the oxidized form of nickel superoxide dismutase (NiSODox). The Ni(III) species 2(+) exhibited a rhombic signal with g values at 2.15, 2.12 and 2.02 similar to that of NiSODox. DFT calculations revealed that 2(+) has an unpaired electron primarily located in the dz2 orbital of the Ni(III) center, which strongly overlaps with the pz orbital of the axial pyridine nitrogen of H2BA(Pr)TPP. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. SIMMER-III analytic thermophysical property model

    International Nuclear Information System (INIS)

    Morita, K; Tobita, Y.; Kondo, Sa.; Fischer, E.A.

    1999-05-01

    An analytic thermophysical property model using general function forms is developed for a reactor safety analysis code, SIMMER-III. The function forms are designed to represent correct behavior of properties of reactor-core materials over wide temperature ranges, especially for the thermal conductivity and the viscosity near the critical point. The most up-to-date and reliable sources for uranium dioxide, mixed-oxide fuel, stainless steel, and sodium available at present are used to determine parameters in the proposed functions. This model is also designed to be consistent with a SIMMER-III model on thermodynamic properties and equations of state for reactor-core materials. (author)

  18. Synthesis of square-planar aluminum(III) complexes.

    Science.gov (United States)

    Thompson, Emily J; Myers, Thomas W; Berben, Louise A

    2014-12-15

    The synthesis of two four-coordinate and square planar (SP) complexes of aluminum(III) is presented. Reaction of a phenyl-substituted bis(imino)pyridine ligand that is reduced by two electrons, Na2((Ph)I2P(2-)), with AlCl3 afforded five-coordinate [((Ph)I2P(2-))Al(THF)Cl] (1). Square-planar [((Ph)I2P(2-))AlCl] (2) was obtained by performing the same reaction in diethyl ether followed by lyphilization of 2 from benzene. The four-coordinate geometry index for 2, τ4, is 0.22, where 0 would be a perfectly square-planar molecule. The analogous aluminum hydride complex, [((Ph)I2P(2-))AlH] (3), is also square-planar, and was characterized crystallographically and has τ4=0.13. Both 2 and 3 are Lewis acidic and bind 2,6-lutidine. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Instrument Modeling and Synthesis

    Science.gov (United States)

    Horner, Andrew B.; Beauchamp, James W.

    During the 1970s and 1980s, before synthesizers based on direct sampling of musical sounds became popular, replicating musical instruments using frequency modulation (FM) or wavetable synthesis was one of the “holy grails” of music synthesis. Synthesizers such as the Yamaha DX7 allowed users great flexibility in mixing and matching sounds, but were notoriously difficult to coerce into producing sounds like those of a given instrument. Instrument design wizards practiced the mysteries of FM instrument design.

  20. Synthesis, crystal structure and magnetism of iron(III) and manganese(III) dipicolinates with pyridinemethanols

    Czech Academy of Sciences Publication Activity Database

    Uhrecký, Róbert; Pavlík, J.; Růžičková, Z.; Dlháň, L.; Koman, M.; Boča, R.; Moncol, J.

    2014-01-01

    Roč. 1076, November (2014), s. 10-19 ISSN 0022-2860 Institutional support: RVO:61388980 Keywords : Iron(III) * Manganese(III) * Dipicolinato complexes * Zero-field splitting * Molecular -field correction Subject RIV: CA - Inorganic Chemistry Impact factor: 1.602, year: 2014

  1. Synthesis and spectral properties of Chromium(III) complex of ...

    African Journals Online (AJOL)

    ISSCH) with chromium(III) chloride. The complex was characterized by molar conductance, magnetic moment, infrared, far-infrared and electronic spectra and elemental analysis. The ligand exists in keto tantomeric form and it coordinates through ...

  2. Sodium iron (III) ethylenediaminetetraacetic acid synthesis to reduce iron deficiency globally.

    Science.gov (United States)

    Loots, Du T; van Lieshout, M; Lieshout, M V; Lachmann, G

    2007-02-01

    Despite major interest in sodium iron (III) ethylenediaminetetraacetic acid's (EDTA) potential use in food fortification programs in potentially curbing the global problem of iron deficiency and its anemia, synthesis methods of stable isotope-labeled sodium iron (III) EDTA for use in human bioavailability studies are incomplete, incorrect or totally lacking. Owing to a number of clinical research groups requiring this compound in bioavailability studies, in both developing and already developed countries, we simplified and optimized the synthesis of sodium iron (III) EDTA from a block of isotopically enriched iron metal, in order that it be easily reproduced, cheaply, using simple basic laboratory apparatus. The resulting product is of high purity (>99.0%), and may be used for human stable isotope bioavailability studies. The simplicity of this method allows for the many research groups, currently doing such studies, to perform their own syntheses. Additionally, more uniformity in this synthesis will reduce the variation observed between such studies.

  3. Improved Precursor Chemistry for the Synthesis of III-V Quantum Dots

    Science.gov (United States)

    Harris, Daniel K.; Bawendi, Moungi G.

    2012-01-01

    The synthesis of III-V Quantum Dots has been long known to be more challenging than the synthesis of other types of inorganic quantum dots. This is attributed to highly reactive group-V precursors. We synthesized molecules that are suitable for use as group-V precursors and characterized their reactivity using multiple complementary techniques. We show that the size distribution of indium arsenide quantum dots indeed improves with decreased precursor reactivity. PMID:23228014

  4. Synthesis and transition metal chemistry of novel phosphorus(III ...

    Indian Academy of Sciences (India)

    Administrator

    Synthesis of phosphorus containing macrocycles and cryptands has evoked much interest in recent years and provided exciting and novel chemistry. The introduction of trivalent phosphorus atoms or phosphoryl and thiophosphoryl groups into a ring enhances the versatility of the macrocyclic ligands in forming complexes ...

  5. Titanium(III) chloride mediated synthesis of furan derivatives ...

    Indian Academy of Sciences (India)

    Administrator

    a radical-induced synthesis of substituted furans from α-bromo-β-keto enoleth- ers using tributyl tinhydride (TBTH) as the radical initiator with 35–69% yield. But the use of tin com- pounds has certain limitations due to their toxicity and difficulties in isolation of pure products free of tin residues. To overcome these difficulties ...

  6. Synthesis and characterization of a Schiff base Cobalt (III) complex ...

    African Journals Online (AJOL)

    Schiff base molecule acts as tridentate ligand to form two five-membered chelate rings with the Co(III) ion. In the crystal structure three meridionally arranged nitrogen atoms from three azide ligands complete a distorted octahedral geometry around the metal center. The distortion from an ideal octahedron is evident from the ...

  7. One-pot synthesis of an Mn(III)–Cu(II)–Mn(III) trinuclear ...

    Indian Academy of Sciences (India)

    MnIII. (salph)(H2O)}2{CuII(mnt)2}] complexes lead ... precursor to achieve a new multi-metallic heteronu- clear system. In the present contribution, .... weak bond to S1 (the average Mn–S distance is. 2⋅923 Å) from [Cu(mnt)]2– anion. Thus, in ...

  8. BISMUTH(III)CHLORIDE ENVIRONMENTALLY BEGIN ONE–POT SYNTHESIS OF COUMARIN DERIVATIVE

    OpenAIRE

    Pankaj S. Chaudhari*, Dr. Shrikant S.Patil

    2016-01-01

    Bismuth(III)chloride is used as an efficient catalyst in the Von–Pachmann condensation of phenol with derivative of phenols with B–ketoesters leading to the formation of coumarine and their derivative with good yields, high purity and eco-friendly synthesis.

  9. NO2-induced synthesis of nitrato-iron(III) porphyrin with diverse ...

    Indian Academy of Sciences (India)

    NO2-induced synthesis of nitrato-iron(III) porphyrin with diverse coordination mode and the formation of isoporphyrin. ‡. JAGANNATH BHUYANa and SABYASACHI SARKARb,∗. aDepartment of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208 016, India. bDepartment of Chemistry, Bengal Engineering and ...

  10. Rh(III)-catalyzed olefination of N-sulfonyl imines: synthesis of ortho-olefinated benzaldehydes.

    Science.gov (United States)

    Zhang, Tao; Wu, Lamei; Li, Xingwei

    2013-12-20

    Rh(III)-catalyzed olefination of N-sulfonyl imines using acrylates and styrenes has been achieved for the synthesis of ortho-olefinated benaldehydes. This reaction proceeds via a chelation assisted C-H olefination/in situ hydrolysis process.

  11. Synthesis and reactivity of uranium (III) cyclopentadienyl complexes

    International Nuclear Information System (INIS)

    Foyentin, M.

    1987-01-01

    New uranium organometallic complexes are synthetized from the addition compound Cp U (THF). Reactions with lithium compounds, chlorides, alkynes and borohydrides. Oxidizing addition reactions are evidenced with alkyl halogenides. With a strong reducing agent, the complex Cp-UCH-Li allows the fixation and the reduction of nitrogen into ammonia. Lability of ligands bound to U (III) is evidenced, giving very reactive species and hence catalytic properties for these compounds. Catalytic hydrogenation of olefins is studied. Substitution reactions of alkyl groups of these complexes with olefins in presence or not of hydrogen or with alkyllithium are original [fr

  12. Synthesis, spectroscopic and antimicrobial studies of La(III), Ce(III), Sm(III) and Y(III) Metformin HCl chelates.

    Science.gov (United States)

    Refat, Moamen S; Al-Azab, Fathi M; Al-Maydama, Hussein M A; Amin, Ragab R; Jamil, Yasmin M S; Kobeasy, Mohamed I

    2015-05-05

    Metal complexes of Metformin hydrochloride were prepared using La(III), Ce(III), Sm(III) and Y(III). The resulting complexes were discussed and synthesized to serve as potential insulin-mimetic. Some physical properties and analytical data of the four complexes were checked. The elemental analysis shows that La(III), Ce(III) Sm(III) and Y(III) formed complexes with Metformin in 1:3 (metal:MF) molar ratio. All the synthesized complexes are white and possess high melting points. These complexes are soluble in dimethylsulfoxide and dimethylformamide, partially soluble in hot methanol and insoluble in water and some other organic solvents. From the spectroscopic (infrared, UV-vis and florescence), effective magnetic moment and elemental analyses data, the formula structures are suggested. The results obtained suggested that Metformin reacted with metal ions as a bidentate ligand through its two imino groups. The molar conductance measurements proved that the Metformin complexes are slightly electrolytic in nature. The kinetic thermodynamic parameters such as: E(∗), ΔH(∗), ΔS(∗) and ΔG(∗) were estimated from the DTG curves. The antibacterial evaluations of the Metformin and their complexes were also performed against some gram positive, negative bacteria as well as fungi. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Synthesis, thermal and spectroscopic behaviors of metal-drug complexes: La(III), Ce(III), Sm(III) and Y(III) amoxicillin trihydrate antibiotic drug complexes

    Science.gov (United States)

    Refat, Moamen S.; Al-Maydama, Hussein M. A.; Al-Azab, Fathi M.; Amin, Ragab R.; Jamil, Yasmin M. S.

    2014-07-01

    The metal complexes of Amoxicillin trihydrate with La(III), Ce(III), Sm(III) and Y(III) are synthesized with 1:1 (metal:Amox) molar ratio. The suggested formula structures of the complexes are based on the results of the elemental analyses, molar conductivity, (infrared, UV-visible and fluorescence) spectra, effective magnetic moment in Bohr magnetons, as well as the thermal analysis (TG), and characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM). The results obtained suggested that Amoxicillin reacted with metal ions as tridentate ligands, coordinating the metal ion through its amino, imino, and β-lactamic carbonyl. The kinetic thermodynamic parameters such as: Ea, ΔH*, ΔS* and ΔG* were estimated from the DTG curves.

  14. Synthesis, Structural and Antibacterial Studies of New Dithiocarbamate Complexes of Sb (III) And Bi (III)

    International Nuclear Information System (INIS)

    Nur Amirah Jamaluddin; Ibrahim Baba; Nazlina Ibrahim

    2014-01-01

    Six new dithiocarbamate complexes from three different amines, for example N-ethyl ethanol-, N-butylethyl- and N-benzylmethylamine were successfully prepared using in situ method. All complexes were characterized by elemental analysis, IR, UV-Vis, 13 C and 1 H NMR. Elemental analysis data (C, H, N and S) showed an agreement with the general formula of MCl(S 2 CNR ' R '' ) 2 , (M = Sb (III), Bi (III); R ' = ethyl, butyl and benzyl; R '' = ethanol, ethyl and methyl). The complexes had been characterized by infrared spectroscopy that showed a thioureido bands, v(C-N) in the region of 1427 - 1490 cm -1 followed by v(C-S) bands that can be seen in the region of 935 - 1060 cm -1 and v(M-S) bands existed in the region of 350 - 392 cm -1 . Maximum wavelength absorption for ultraviolet-visible spectroscopy for N-C-S group was at 254 nm which indicates π → π * transition. Data from 13 C NMR showed a signal in the region of 198.39 - 199.44 ppm that corresponded to the NCS 2 group. The crystal structure of bis(N,N ' utylethyldithiocarbamato)chloride antimony (III), SbCl (S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 demonstrated a five-coordination geometry, triclinic system, space group P1 with a = 10.0141(8) Armstrong, b = 10.1394(7) Am strong, c = 11.8665(9) Armstrong, α = 67.960(2) degree, β = 87.616(2) degree and γ = 80.172(2) degree. Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests were done using five dithiocarbamate complexes which are Bi Cl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , SbCl[S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 , Bi Cl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , SbCl(S 2 CN(C 4 H 9 )(C 2 H 5 )) 2 , Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 towards S. aureus, S. epidermidis, E. aerogenes and E. coli. It was found that all four complexes were active against S. aureus except SbCl(S 2 CN(C 2 H 5 )(C 2 H 4 OH)) 2 while Bi Cl(S 2 CN(C 7 H 7 )(CH 3 )) 2 and Bi Cl(S 2 CN(CH 3 )(C 6 H 11 )) 2 complexes were active against S. epidermidis with MIC value of 5.0 mg/ m

  15. NASA 3D Models: Mark III Spacesuit

    Data.gov (United States)

    National Aeronautics and Space Administration — Both the JSC Mark III and the ARC AX-5 suit have been designed to operate at a pressure of 8.3 psi. Current space shuttle spacesuits operate at 4.3 psi and require a...

  16. A Neutrally Charged Trimethylmanganese(III) Complex: Synthesis, Characterization, and Disproportionation Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Stalzer, Madelyn M.; Telser, Joshua; Krzystek, Jurek; Motta, Alessandro; Delferro, Massimiliano; Marks, Tobin J.

    2016-08-22

    The synthesis and properties of an unusual, neutrally charged and volatile N,N,N',N'-tetramethylethylenediamine trimethyl manganese(III) complex, (TMEDA)MnMe3, are described, along with its facile disproportionation to the corresponding Mn(II) and Mn(IV) complexes. Characterization by single-crystal XRD, UV-vis spectroscopy, high-frequency and -field EPR (HFEPR), magnetic susceptibility, and density functional theory (DFT) computations indicate that the (TMEDA)MnMe3 electronic structure can be described as largely square pyramidal Mn(III) centered. The paucity of manganese(III) polyalkyls and the simplicity and reactivity of this compound implicate it as a potentially useful synthetic building block.

  17. One-pot synthesis of 2H-pyrans by indium(III) chloride-catalyzed reactions. efficient synthesis of pyranocoumarins, pyranophenalenones, and pyranoquinolinones

    International Nuclear Information System (INIS)

    Lee, Yong Rok; Kim, Do Hoon; Shim, Jae Jin; Kim, Seog K.; Park, Jung Hag; Cha, Jin Soon; Lee, Chong Soon

    2002-01-01

    An efficient synthesis of 2H-pyrans is achieved by indium (III) chloride-catalyzed reactions of 1,3-dicarbonyl compounds with a variety of α.β-unsaturated aldehydes in moderates yields. This method has been applied to the synthesis of pyranocoumarins, pyranophenaleneones, and pyranoquinolinone alkaloids

  18. Parameter Estimation for the Thurstone Case III Model.

    Science.gov (United States)

    Mackay, David B.; Chaiy, Seoil

    1982-01-01

    The ability of three estimation criteria to recover parameters of the Thurstone Case V and Case III models from comparative judgment data was investigated via Monte Carlo techniques. Significant differences in recovery are shown to exist. (Author/JKS)

  19. Bio-assisted synthesis and characterization of nanostructured bismuth (III) sulphide using Clostridium acetobutylicum

    International Nuclear Information System (INIS)

    Kamaraj, Sathish Kumar; Venkatachalam, Ganesh; Arumugam, Palaniappan; Berchmans, Sheela

    2014-01-01

    Nanostructured bismuth (III) sulphide is synthesized at room temperature using a hydrogen sulphide producing microorganism namely Clostridium acetobutylicum. On contrary to chemical routes involving both the high and room temperature methods, the present experimental procedure involves a bio-assisted approach. This method is free from the usage of toxic and hazardous chemicals making it an environment friendly route. The synthesized bismuth sulphide is characterized using transmission electron microscope (TEM), powder X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and cyclic voltammetry (CV). From our experiments we find that bismuth sulphide produced using this bio-assisted approach exhibits a hexagonal shaped plate-like structures and is stabilized by the extracellular proteins present in the culture medium. - Graphical abstract: A green chemistry approach towards the synthesis of bismuth (III) sulphide nanostructures at room temperature using a hydrogen sulphide producing microorganism namely, Clostridium acetobutylicum is demonstrated. - Highlights: • Environmentally benign (greener) route towards synthesis of Bi 2 S 3 nanostructures. • Bio-assisted synthesis of Bi 2 S 3 at room temperature using Clostridium acetobutylicum. • Extracellular proteins in H 2 S producing microorganism as stabilizer for Bi 2 S 3 NPs. • Hexagonal platelets of Bi 2 S 3 possessing an orthorhombic crystalline structure

  20. Synthesis and characterization of dihexyldithiocarbamate as a chelating agent in extraction of gold(III)

    Energy Technology Data Exchange (ETDEWEB)

    Fatimah, Soja Siti, E-mail: soja-sf@upi.edu [Departemen Pendidikan Kimia, Universitas Pendidikan Indonesia, Jl. Dr. Setiabudhi No. 229, Bandung 40154 (Indonesia); Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Jl. Raya Bandung-Sumedang, Km. 21, Jatinangor (Indonesia); Bahti, Husein H.; Hastiawan, Iwan [Department of Chemistry, Faculty of Mathematics and Natural Sciences, Padjadjaran University, Jl. Raya Bandung-Sumedang, Km. 21, Jatinangor (Indonesia); Permanasari, Anna [Departemen Pendidikan Kimia, Universitas Pendidikan Indonesia, Jl. Dr. Setiabudhi No. 229, Bandung 40154 (Indonesia)

    2016-02-08

    The use of dialkyldithiocarbamates as chelating agents of transition metals have been developing for decades. Many chelating agents have been synthesized and used in the extraction of the metals. Studies on particular aspects of extraction of the metals, such as the effect of increasing hydrophobicity of chelating agents on the effectiveness of the extraction, have been done. However, despite the many studies on the synthesis and applications of this type of chelating agents, interests in the aspect of molecular structure of the synthesized ligands and of their complexes, have been limited. This study aimed at synthesizing and characterizing dihexylthiocarbamate, and using the ligand for the extraction of gold III). Characterization of the ligand and of its metal complex were done by using elemental analysis, DTG, and spectroscopic methods to include NMR, ({sup 1}H, and {sup 13}C), FTIR, and MS-ESI. Data on the synthesis, characterization, and the application of the ligand as a chelating agent are presented.

  1. Synthesis and characterization of dihexyldithiocarbamate as a chelating agent in extraction of gold(III)

    Science.gov (United States)

    Fatimah, Soja Siti; Bahti, Husein H.; Hastiawan, Iwan; Permanasari, Anna

    2016-02-01

    The use of dialkyldithiocarbamates as chelating agents of transition metals have been developing for decades. Many chelating agents have been synthesized and used in the extraction of the metals. Studies on particular aspects of extraction of the metals, such as the effect of increasing hydrophobicity of chelating agents on the effectiveness of the extraction, have been done. However, despite the many studies on the synthesis and applications of this type of chelating agents, interests in the aspect of molecular structure of the synthesized ligands and of their complexes, have been limited. This study aimed at synthesizing and characterizing dihexylthiocarbamate, and using the ligand for the extraction of gold III). Characterization of the ligand and of its metal complex were done by using elemental analysis, DTG, and spectroscopic methods to include NMR, (1H, and 13C), FTIR, and MS-ESI. Data on the synthesis, characterization, and the application of the ligand as a chelating agent are presented.

  2. Diagnosis, Synthesis and Analysis of Probabilistic Models

    NARCIS (Netherlands)

    Han, Tingting

    2009-01-01

    This dissertation considers three important aspects of model checking Markov models: diagnosis — generating counterexamples, synthesis — providing valid parameter values and analysis — verifying linear real-time properties. The three aspects are relatively independent while all contribute to

  3. Sonochemical Synthesis of Photoluminescent Nanoscale Eu(III-Containing Metal-Organic Frameworks

    Directory of Open Access Journals (Sweden)

    Cheng-an TAO

    2015-11-01

    Full Text Available Nanoscale lanthanide-containing metal-organic frameworks (MOFs have more and more interest due to their great properties and potential applications, but how to construct them easily is still challenging. Here, we present a facile and rapid synthesis of Eu(III-containing Nanoscale MOF (denoted as NMOF under ultrasonic irradiation. The effect of the ratio and the addition order of metal ions and linkers on the morphology and size of MOFs was investigated. It is found that both of the ratio and the addition order can affect the morphology and size of 1.4-benzenedicarboxylic acid(H2BDC -based MOFs, but they show no evident influence on that of H2aBDC-based MOFs. The former exhibit typical emission bands of Eu(III ions, while the latter only show the photoluminescent properties of ligands.DOI: http://dx.doi.org/10.5755/j01.ms.21.4.9695

  4. Mortality Probability Model III and Simplified Acute Physiology Score II

    Science.gov (United States)

    Vasilevskis, Eduard E.; Kuzniewicz, Michael W.; Cason, Brian A.; Lane, Rondall K.; Dean, Mitzi L.; Clay, Ted; Rennie, Deborah J.; Vittinghoff, Eric; Dudley, R. Adams

    2009-01-01

    Background: To develop and compare ICU length-of-stay (LOS) risk-adjustment models using three commonly used mortality or LOS prediction models. Methods: Between 2001 and 2004, we performed a retrospective, observational study of 11,295 ICU patients from 35 hospitals in the California Intensive Care Outcomes Project. We compared the accuracy of the following three LOS models: a recalibrated acute physiology and chronic health evaluation (APACHE) IV-LOS model; and models developed using risk factors in the mortality probability model III at zero hours (MPM0) and the simplified acute physiology score (SAPS) II mortality prediction model. We evaluated models by calculating the following: (1) grouped coefficients of determination; (2) differences between observed and predicted LOS across subgroups; and (3) intraclass correlations of observed/expected LOS ratios between models. Results: The grouped coefficients of determination were APACHE IV with coefficients recalibrated to the LOS values of the study cohort (APACHE IVrecal) [R2 = 0.422], mortality probability model III at zero hours (MPM0 III) [R2 = 0.279], and simplified acute physiology score (SAPS II) [R2 = 0.008]. For each decile of predicted ICU LOS, the mean predicted LOS vs the observed LOS was significantly different (p ≤ 0.05) for three, two, and six deciles using APACHE IVrecal, MPM0 III, and SAPS II, respectively. Plots of the predicted vs the observed LOS ratios of the hospitals revealed a threefold variation in LOS among hospitals with high model correlations. Conclusions: APACHE IV and MPM0 III were more accurate than SAPS II for the prediction of ICU LOS. APACHE IV is the most accurate and best calibrated model. Although it is less accurate, MPM0 III may be a reasonable option if the data collection burden or the treatment effect bias is a consideration. PMID:19363210

  5. DnaB gene product-independence of DNA polymerase III-directed repair synthesis in Escherichia coli K-12

    International Nuclear Information System (INIS)

    Billen, D.; Hellermann, G.R.

    1977-01-01

    An investigation has been carried out into the role of dnaB gene product in X-ray-induced repair synthesis carried out by DNA polymerase III in toluene-treated Escherichia coli K-12. A polAl polBlOO dnaB mutant deficient in both DNA polymerase I and II activities was used, and it was shown that the level of X-ray-induced, ATP-dependent, non-conservative DNA synthesis was, unlike semi-conservative DNA synthesis, unaffected by a temperature shift from 30 0 to 42 0 C. The dnaB gene product was not therefore necessary for DNA polymerase III-directed repair synthesis, which occurred in the absence of replicative synthesis. (U.K.)

  6. Synthesis, Characterization and Antioxidant Property of Quercetin-Tb(III Complex

    Directory of Open Access Journals (Sweden)

    Jafar Ezzati Nazhad Dolatabadi

    2014-01-01

    Full Text Available Purpose: Nearly all of flavonoids are good metal chelators and can chelate many metal ions to form different complexes. This article describes a synthesis of Quercetin–Tb(III in methanol, characterized by using elemental analysis, UV–visible and evaluation of its antioxidant properties. Methods: The formation of complexes is realized from the UV–visible spectra which shows that the successive formation of Quercetin–Tb(III occurs. To find out the antioxidant activity variation and the role of Tb(III ion on the antioxidant activity of the complexes different radical scavenging methods such as: 1,1-diphenyl-2-picrylhydrazyl (DPPH, ferric reducing antioxidant power (FRAP and 2,2′-azinobis 3-ethylbenzothiazoline-6-sulphonic acid (ABTS were used. Results: The results from DPPH, ABTS and FRAP methods showed that Quercetin and Quercetin–Tb(III complex are capable of donating electron or hydrogen atom, and consequently could react with free radicals or terminate chain reactions in a time- and dose-dependent manner. Conclusion: This study showed that the chelation of metal ions by Quercetin decrease the redox potential of Quercetin-metal complex.

  7. Synthesis and Luminescence Properties of Iridium(III Azide- and Triazole-Bisterpyridine Complexes

    Directory of Open Access Journals (Sweden)

    Timothy W. Schmidt

    2013-07-01

    Full Text Available We describe here the synthesis of azide-functionalised iridium(III bisterpyridines using the “chemistry on the complex” strategy. The resulting azide-complexes are then used in the copper(I-catalysed azide-alkyne Huisgen 1,3-dipolar cycloaddition “click chemistry” reaction to from the corresponding triazole-functionalised iridium(III bisterpyridines. The photophysical characteristics, including lifetimes, of these compounds were also investigated. Interestingly, oxygen appears to have very little effect on the lifetime of these complexes in aqueous solutions. Unexpectedly, sodium ascorbate acid appears to quench the luminescence of triazole-functionalised iridium(III bisterpyridines, but this effect can be reversed by the addition of copper(II sulfate, which is known to oxidize ascorbate under aerobic conditions. The results demonstrate that iridium(III bisterpyridines can be functionalized for use in “click chemistry” facilitating the use of these photophysically interesting complexes in the modification of polymers or surfaces, to highlight just two possible applications.

  8. Recovery boiler model; Soodakattilan kehitystyoe III

    Energy Technology Data Exchange (ETDEWEB)

    Janka, K.; Ylitalo, M.; Sundstroem, K.; Helke, R.; Heinola, M. [Kvaerner Pulping Oy, Tampere (Finland)

    1997-10-01

    The recovery boiler model was further tested and developed. At this moment the model includes submodels for: droplet drying, pyrolysis, char burning, gas burning and for droplet trajectory. During 1996 the formation of CH{sub 4} during pyrolysis and release of sulfur was included to the model. Further the formation of NO from fuel nitrogen and formation of thermal- NO were included to the model using Arrhenius type reaction rate equations. The calculated results are realistic and the model is used as a tool to find out methods to increase the efficiency and availability and decrease the emissions. Analysing the results of the earlier field study of 8 boilers showed that the furnace heat load, fuming rate, find the black liquor composition have influence on the enrichment of the potassium to the fly ash. (orig.)

  9. Neurologic abnormalities in mouse models of the lysosomal storage disorders mucolipidosis II and mucolipidosis III γ.

    Directory of Open Access Journals (Sweden)

    Rachel A Idol

    Full Text Available UDP-GlcNAc:lysosomal enzyme N-acetylglucosamine-1-phosphotransferase is an α2β2γ2 hexameric enzyme that catalyzes the synthesis of the mannose 6-phosphate targeting signal on lysosomal hydrolases. Mutations in the α/β subunit precursor gene cause the severe lysosomal storage disorder mucolipidosis II (ML II or the more moderate mucolipidosis III alpha/beta (ML III α/β, while mutations in the γ subunit gene cause the mildest disorder, mucolipidosis III gamma (ML III γ. Here we report neurologic consequences of mouse models of ML II and ML III γ. The ML II mice have a total loss of acid hydrolase phosphorylation, which results in depletion of acid hydrolases in mesenchymal-derived cells. The ML III γ mice retain partial phosphorylation. However, in both cases, total brain extracts have normal or near normal activity of many acid hydrolases reflecting mannose 6-phosphate-independent lysosomal targeting pathways. While behavioral deficits occur in both models, the onset of these changes occurs sooner and the severity is greater in the ML II mice. The ML II mice undergo progressive neurodegeneration with neuronal loss, astrocytosis, microgliosis and Purkinje cell depletion which was evident at 4 months whereas ML III γ mice have only mild to moderate astrocytosis and microgliosis at 12 months. Both models accumulate the ganglioside GM2, but only ML II mice accumulate fucosylated glycans. We conclude that in spite of active mannose 6-phosphate-independent targeting pathways in the brain, there are cell types that require at least partial phosphorylation function to avoid lysosomal dysfunction and the associated neurodegeneration and behavioral impairments.

  10. Neurologic abnormalities in mouse models of the lysosomal storage disorders mucolipidosis II and mucolipidosis III γ.

    Science.gov (United States)

    Idol, Rachel A; Wozniak, David F; Fujiwara, Hideji; Yuede, Carla M; Ory, Daniel S; Kornfeld, Stuart; Vogel, Peter

    2014-01-01

    UDP-GlcNAc:lysosomal enzyme N-acetylglucosamine-1-phosphotransferase is an α2β2γ2 hexameric enzyme that catalyzes the synthesis of the mannose 6-phosphate targeting signal on lysosomal hydrolases. Mutations in the α/β subunit precursor gene cause the severe lysosomal storage disorder mucolipidosis II (ML II) or the more moderate mucolipidosis III alpha/beta (ML III α/β), while mutations in the γ subunit gene cause the mildest disorder, mucolipidosis III gamma (ML III γ). Here we report neurologic consequences of mouse models of ML II and ML III γ. The ML II mice have a total loss of acid hydrolase phosphorylation, which results in depletion of acid hydrolases in mesenchymal-derived cells. The ML III γ mice retain partial phosphorylation. However, in both cases, total brain extracts have normal or near normal activity of many acid hydrolases reflecting mannose 6-phosphate-independent lysosomal targeting pathways. While behavioral deficits occur in both models, the onset of these changes occurs sooner and the severity is greater in the ML II mice. The ML II mice undergo progressive neurodegeneration with neuronal loss, astrocytosis, microgliosis and Purkinje cell depletion which was evident at 4 months whereas ML III γ mice have only mild to moderate astrocytosis and microgliosis at 12 months. Both models accumulate the ganglioside GM2, but only ML II mice accumulate fucosylated glycans. We conclude that in spite of active mannose 6-phosphate-independent targeting pathways in the brain, there are cell types that require at least partial phosphorylation function to avoid lysosomal dysfunction and the associated neurodegeneration and behavioral impairments.

  11. Circumplex Model VII: validation studies and FACES III.

    Science.gov (United States)

    Olson, D H

    1986-09-01

    This paper reviews some of the recent empirical studies validating the Circumplex Model and describes the newly developed self-report measure, FACES III. Studies testing hypotheses derived from the Circumplex Model regarding the three dimensions of cohesion, change, and communication are reviewed. Case illustrations using FACES III and the Clinical Rating Scale are presented. These two assessment tools can be used for making a diagnosis of family functioning and for assessing changes over the course of treatment. This paper reflects the continuing attempt to develop further the Circumplex Model and to bridge more adequately research, theory, and practice.

  12. Iron(III) Fluorinated Porphyrins: Greener Chemistry from Synthesis to Oxidative Catalysis Reactions.

    Science.gov (United States)

    Rebelo, Susana L H; Silva, André M N; Medforth, Craig J; Freire, Cristina

    2016-04-12

    Iron(III) fluorinated porphyrins play a central role in the biomimetics of heme enzymes and enable cleaner routes to the oxidation of organic compounds. The present work reports significant improvements in the eco-compatibility of the synthesis of 5,10,15,20-tetrakis-pentafluorophenylporphyrin (H₂TPFPP) and the corresponding iron complex [Fe(TPFPP)Cl], and the use of [Fe(TPFPP)Cl] as an oxidation catalyst in green conditions. The preparations of H₂TPFPP and [Fe(TPFPP)Cl] typically use toxic solvents and can be made significantly greener and simpler using microwave heating and optimization of the reaction conditions. In the optimized procedure it was possible to eliminate nitrobenzene from the porphyrin synthesis and replace DMF by acetonitrile in the metalation reaction, concomitant with a significant reduction of reaction time and simplification of the purification procedure. The Fe(III)porphyrin is then tested as catalyst in the selective oxidation of aromatics at room temperature using a green oxidant (hydrogen peroxide) and green solvent (ethanol). Efficient epoxidation of indene and selective oxidation of 3,5-dimethylphenol and naphthalene to the corresponding quinones is observed.

  13. Synthesis, structure, and magnetic characterization of a C3-symmetric Mn(III)3Cr(III) assembly: molecular recognition between a trinuclear Mn(III) triplesalen complex and a fac-triscyano Cr(III) complex.

    Science.gov (United States)

    Freiherr von Richthofen, Carl-Georg; Stammler, Anja; Bögge, Hartmut; DeGroot, Marty W; Long, Jeffrey R; Glaser, Thorsten

    2009-11-02

    The reaction of the tris(tetradentate) triplesalen ligand H(6)talen(t-Bu(2)), which provides three salen-like coordination environments bridged in a meta-phenylene arrangement by a phloroglucinol backbone, with Mn(II) salts under aerobic conditions, affords, in situ, the trinuclear Mn(III) triplesalen complex [(talen(t-Bu(2))){Mn(III)(solv)(n)}(3)](3+). This species then reacts with [(Me(3)tacn)Cr(CN)(3)] to form the tetranuclear complex [{(talen(t-Bu(2)))Mn(III)(3)}{(Me(3)tacn)Cr(CN)(3)}](3+) ([Mn(III)(3)Cr(III)](3+)). The regular ligand folding observed in the trinuclear triplesalen complex preorganizes the three metal ions for the reaction with three facially coordinated nitrogen atoms of [(Me(3)tacn)Cr(CN)(3)]. [{(talen(t-Bu(2)))(Mn(III)(MeOH))(3)}{(Me(3)tacn)Cr(CN)(3)}](ClO(4))(3) (1) was characterized by infrared spectroscopy, elemental analysis, mass spectrometry, electron absorption spectroscopy, and magnetic measurements. The molecular structure was established for the acetate-substituted derivative [{(talen(t-Bu(2)))(Mn(III)(MeOH))(2)(Mn(III)(OAc))}{(Me(3)tacn)Cr(CN)(3)}](ClO(4))(2) (2) by single-crystal X-ray diffraction. Variable-temperature-variable-field and mu(eff) versus T magnetic data have been analyzed in detail by full-matrix diagonalization of the appropriate spin-Hamiltonian, consisting of isotropic exchange, zero-field splitting, and Zeeman interaction components. Satisfactory reproduction of the experimental data has been obtained for the parameters J(Mn-Cr) = -0.12 +/- 0.04 cm(-1), J(Mn-Mn) = -0.70 +/- 0.03 cm(-1), and D(Mn) = -3.0 +/- 0.4 cm(-1). These generate a triply degenerate pseudo S(t) = 7/2 spin manifold, which cannot be appropriately described by a giant spin model and which exhibits a weak easy-axis magnetic anisotropy. This is corroborated by the onset of a frequency-dependent chi'' signal at low temperatures, demonstrating a slow relaxation of the magnetization indicative of 1 being a single-molecule magnet. Comparing the

  14. MOCVD synthesis of group III-nitride heterostructure nanowires for solid-state lighting.

    Energy Technology Data Exchange (ETDEWEB)

    Wang, George T.; Creighton, James Randall; Talin, Albert Alec

    2006-11-01

    Solid-state lighting (SSL) technologies, based on semiconductor light emitting devices, have the potential to reduce worldwide electricity consumption by more than 10%, which could significantly reduce U.S. dependence on imported energy and improve energy security. The III-nitride (AlGaInN) materials system forms the foundation for white SSL and could cover a wide spectral range from the deep UV to the infrared. For this LDRD program, we have investigated the synthesis of single-crystalline III-nitride nanowires and heterostructure nanowires, which may possess unique optoelectronic properties. These novel structures could ultimately lead to the development of novel and highly efficient SSL nanodevice applications. GaN and III-nitride core-shell heterostructure nanowires were successfully synthesized by metal organic chemical vapor deposition (MOCVD) on two-inch wafer substrates. The effect of process conditions on nanowire growth was investigated, and characterization of the structural, optical, and electrical properties of the nanowires was also performed.

  15. Argonne Bubble Experiment Thermal Model Development III

    Energy Technology Data Exchange (ETDEWEB)

    Buechler, Cynthia Eileen [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2018-01-11

    This report describes the continuation of the work reported in “Argonne Bubble Experiment Thermal Model Development” and “Argonne Bubble Experiment Thermal Model Development II”. The experiment was performed at Argonne National Laboratory (ANL) in 2014. A rastered 35 MeV electron beam deposited power in a solution of uranyl sulfate, generating heat and radiolytic gas bubbles. Irradiations were performed at beam power levels between 6 and 15 kW. Solution temperatures were measured by thermocouples, and gas bubble behavior was recorded. The previous report2 described the Monte-Carlo N-Particle (MCNP) calculations and Computational Fluid Dynamics (CFD) analysis performed on the as-built solution vessel geometry. The CFD simulations in the current analysis were performed using Ansys Fluent, Ver. 17.2. The same power profiles determined from MCNP calculations in earlier work were used for the 12 and 15 kW simulations. The primary goal of the current work is to calculate the temperature profiles for the 12 and 15 kW cases using reasonable estimates for the gas generation rate, based on images of the bubbles recorded during the irradiations. Temperature profiles resulting from the CFD calculations are compared to experimental measurements.

  16. A new supramolecular chromium(III) complex: Synthesis, structural determination, optical study, magnetic and antibacterial activity

    Science.gov (United States)

    Dridi, Rihab; Dhieb, Cyrine; Cherni, Saoussen Namouchi; Boudjada, Nassira Chniba; Sadfi Zouaoui, Najla; Zid, Mohamed Faouzi

    2018-01-01

    A new chromium (III) complex 1,5-Naphthyridine Trans-diaquadioxalatochromate (III) dihydrate, had been synthesized by self-assembly of chromium (III) nitrate with oxalic acid and 1,5-Naphthyridine. The complex was characterized by X-ray diffraction, Fourier Transform Infrared spectroscopy, thermogravimetric analysis and UV-Visible spectroscopy. The crystal morphology was carried out using Bravais-Friedel-Donnay-Harker (BFDH) model. Single crystal X-Ray structure determination revealed that the complex posses two crystallographically independent Cr(III) centers. Each Cr(III) has a distorted octahedron geometry involving two axial O atoms from two water molecules and four equatorial O atoms from two oxalate dianions forming trans-[Cr(C2O4)2(H2O)2]- complex anions. The charge compensation is accomplished by the incorporation of 1,5-Naphthyridine cations. Connection between these entities is ensured by means of strong hydrogen bonds giving rise to 3D supramolecular architecture. Hirshfeld surface analysis and the related 2D fingerprint plots were used for decoding plausible intermolecular interactions in the crystal packing. The magnetic properties of the complex had been investigated and discussed in the context of its structure. The antimicrobial activity was evaluated by disc diffusion method highlighting an antagonistic effect of the synthesized complex against Gram-positive and Gram-negative species.

  17. Iron(III Fluorinated Porphyrins: Greener Chemistry from Synthesis to Oxidative Catalysis Reactions

    Directory of Open Access Journals (Sweden)

    Susana L. H. Rebelo

    2016-04-01

    Full Text Available Iron(III fluorinated porphyrins play a central role in the biomimetics of heme enzymes and enable cleaner routes to the oxidation of organic compounds. The present work reports significant improvements in the eco-compatibility of the synthesis of 5,10,15,20-tetrakis-pentafluorophenylporphyrin (H2TPFPP and the corresponding iron complex [Fe(TPFPPCl], and the use of [Fe(TPFPPCl] as an oxidation catalyst in green conditions. The preparations of H2TPFPP and [Fe(TPFPPCl] typically use toxic solvents and can be made significantly greener and simpler using microwave heating and optimization of the reaction conditions. In the optimized procedure it was possible to eliminate nitrobenzene from the porphyrin synthesis and replace DMF by acetonitrile in the metalation reaction, concomitant with a significant reduction of reaction time and simplification of the purification procedure. The Fe(IIIporphyrin is then tested as catalyst in the selective oxidation of aromatics at room temperature using a green oxidant (hydrogen peroxide and green solvent (ethanol. Efficient epoxidation of indene and selective oxidation of 3,5-dimethylphenol and naphthalene to the corresponding quinones is observed.

  18. Synthesis, Characterization of La(III, Nd(III, and Er(III Complexes with Schiff Bases Derived from Benzopyran-4-one and Thier Fluorescence Study

    Directory of Open Access Journals (Sweden)

    Aida L. El-Ansary

    2012-01-01

    Full Text Available The Schiff bases, L1, L2, and L3, are synthesized from the condensation of 5,7-dihydroxy-6-formyl-2-methylbenzopyran-4-one (L with 2-aminopyridine (1, p-phenylenediamine (2, and o-phenylenediamine (3. The prepared Schiff bases react with lanthanum (III, neodymium (III, and erbium (III nitrate to give complexes with stoichiometric ratio (1 : 1 (ligand : metal. The binuclear complexes of Er(III with L3 and the three metal ions with L2 are separated. The complexes have been characterized by elemental analysis, molar conductance, electronic absorption, and infrared, 1H-NMR spectral studies. The presence of hydrated and coordinated water molecules is inferred from thermogravimetric analysis. Thermal degradation studies show that the final product is the metal oxide. The luminescence properties of the Nd(III and Er(III complexes in dimethylformamide (DMF solutions were investigated.

  19. Bioenergetics and ATP Synthesis during Exercise: Role of Group III/IV Muscle Afferents.

    Science.gov (United States)

    Broxterman, Ryan M; Layec, Gwenael; Hureau, Thomas J; Morgan, David E; Bledsoe, Amber D; Jessop, Jacob E; Amann, Markus; Richardson, Russell S

    2017-12-01

    The purpose of this study was to investigate the role of the group III/IV muscle afferents in the bioenergetics of exercising skeletal muscle beyond constraining the magnitude of metabolic perturbation. Eight healthy men performed intermittent isometric knee-extensor exercise to task failure at ~58% maximal voluntary contraction under control conditions (CTRL) and with lumbar intrathecal fentanyl to attenuate group III/IV leg muscle afferents (FENT). Intramuscular concentrations of phosphocreatine (PCr), inorganic phosphate (Pi), diprotonated phosphate (H2PO4), adenosine triphosphate (ATP), and pH were determined using phosphorous magnetic resonance spectroscopy (P-MRS). The magnitude of metabolic perturbation was significantly greater in FENT compared with CTRL for [Pi] (37.8 ± 16.8 vs 28.6 ± 8.6 mM), [H2PO4] (24.3 ± 12.2 vs 17.9 ± 7.1 mM), and [ATP] (75.8% ± 17.5% vs 81.9% ± 15.8% of baseline), whereas there was no significant difference in [PCr] (4.5 ± 2.4 vs 4.4 ± 2.3 mM) or pH (6.51 ± 0.10 vs 6.54 ± 0.14). The rate of perturbation in [PCr], [Pi], [H2PO4], and pH was significantly faster in FENT compared with CTRL. Oxidative ATP synthesis was not significantly different between conditions. However, anaerobic ATP synthesis, through augmented creatine kinase and glycolysis reactions, was significantly greater in FENT than in CTRL, resulting in a significantly greater ATP cost of contraction (0.049 ± 0.016 vs 0.038 ± 0.010 mM·min·N). Group III/IV muscle afferents not only constrain the magnitude of perturbation in intramuscular Pi, H2PO4, and ATP during small muscle mass exercise but also seem to play a role in maintaining efficient skeletal muscle contractile function in men.

  20. Thermal Modeling Method Improvements for SAGE III on ISS

    Science.gov (United States)

    Liles, Kaitlin; Amundsen, Ruth; Davis, Warren; McLeod, Shawn

    2015-01-01

    The Stratospheric Aerosol and Gas Experiment III (SAGE III) instrument is the fifth in a series of instruments developed for monitoring aerosols and gaseous constituents in the stratosphere and troposphere. SAGE III will be delivered to the International Space Station (ISS) via the SpaceX Dragon vehicle. A detailed thermal model of the SAGE III payload, which consists of multiple subsystems, has been developed in Thermal Desktop (TD). Many innovative analysis methods have been used in developing this model; these will be described in the paper. This paper builds on a paper presented at TFAWS 2013, which described some of the initial developments of efficient methods for SAGE III. The current paper describes additional improvements that have been made since that time. To expedite the correlation of the model to thermal vacuum (TVAC) testing, the chambers and GSE for both TVAC chambers at Langley used to test the payload were incorporated within the thermal model. This allowed the runs of TVAC predictions and correlations to be run within the flight model, thus eliminating the need for separate models for TVAC. In one TVAC test, radiant lamps were used which necessitated shooting rays from the lamps, and running in both solar and IR wavebands. A new Dragon model was incorporated which entailed a change in orientation; that change was made using an assembly, so that any potential additional new Dragon orbits could be added in the future without modification of the model. The Earth orbit parameters such as albedo and Earth infrared flux were incorporated as time-varying values that change over the course of the orbit; despite being required in one of the ISS documents, this had not been done before by any previous payload. All parameters such as initial temperature, heater voltage, and location of the payload are defined based on the case definition. For one component, testing was performed in both air and vacuum; incorporating the air convection in a submodel that was

  1. Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

    2015-07-15

    In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

  2. Verdazyl-lanthanide(III) one dimensional compounds: synthesis, structure and magnetic properties.

    Science.gov (United States)

    Norel, Lucie; Chamoreau, Lise-Marie; Journaux, Yves; Oms, Olivier; Chastanet, Guillaume; Train, Cyrille

    2009-05-07

    The first one-dimensional compounds where [Ln(hfac)(3)] (Ln = Gd, Tb, Dy) building blocks are bridged by a verdazyl-based radical, namely 3-imidazolyl-1,5-dimethyl-6-oxoverdazyl, were prepared and their structures elucidated; the magnetic properties were measured for all compounds and quantitatively fitted for Ln = Gd(III) using an alternate chain model leading to J(1) = -1.58 cm(-1) and to J(2) = -0.42 cm(-1).

  3. Bianchi VI0 and III models: self-similar approach

    International Nuclear Information System (INIS)

    Belinchon, Jose Antonio

    2009-01-01

    We study several cosmological models with Bianchi VI 0 and III symmetries under the self-similar approach. We find new solutions for the 'classical' perfect fluid model as well as for the vacuum model although they are really restrictive for the equation of state. We also study a perfect fluid model with time-varying constants, G and Λ. As in other studied models we find that the behaviour of G and Λ are related. If G behaves as a growing time function then Λ is a positive decreasing time function but if G is decreasing then Λ 0 is negative. We end by studying a massive cosmic string model, putting special emphasis in calculating the numerical values of the equations of state. We show that there is no SS solution for a string model with time-varying constants.

  4. Stereospecific Synthesis of Tris-heteroleptic Tris-cyclometalated Iridium(III) Complexes via Different Heteroleptic Halogen-Bridged Iridium(III) Dimers and Their Photophysical Properties.

    Science.gov (United States)

    Tamura, Yuichi; Hisamatsu, Yosuke; Kazama, Ayami; Yoza, Kenji; Sato, Kyouhei; Kuroda, Reiko; Aoki, Shin

    2018-04-16

    Herein, we report on the stereospecific synthesis of two single isomers of tris-heteroleptic tris-cyclometalated iridium(III) (Ir(III)) complexes composed of three different nonsymmetric cyclometalating ligands via heteroleptic halogen-bridged Ir dimers [Ir(tpy)(F 2 ppy)(μ-Br)] 2 17b and [Ir(mpiq)(F 2 ppy)(μ-Br)] 2 27b (tpyH: (2-(4'-tolyl)pyridine) and F 2 ppyH: (2-(4',6'-difluorophenyl)pyridine), and mpiqH: (1-(4'-methylphenyl)isoquinoline)) prepared by Zn 2+ -promoted degradation of Ir(tpy) 2 (F 2 ppy) 21 and Ir(mpiq) 2 (F 2 ppy) 26, as reported by us. Subsequently, 17b and 27b were converted to the tris-heteroleptic tris-cyclometalated Ir complexes Ir(tpy)(F 2 ppy)(mpiq) 25 consisting of tpy, F 2 ppy, and mpiq, as confirmed by spectroscopic data and X-ray crystal structure analysis. The first important point in this work is the selective synthesis of specific isomers among eight possible stereoisomers of Ir complexes having the same combination of three cyclometalating ligands. Namely, two meridional forms of 25 were synthesized and isolated. The second finding is that the different stereoisomers of 25 have different stability. Finally, different stereoisomers exhibit different emission spectra. Namely, one of its stereoisomers 25a exhibits a single broad emission from ca. 550 nm to ca. 650 nm (orange emission), while stereoisomer 25c emits dual emission at ca. 509 nm and ca. 600 nm (pale pink emission), as supported by time-dependent density functional theory calculation. To the best of our knowledge, this is the first report of the selective and efficient synthesis of different stereoisomers of tris-heteroleptic tris-cyclometalated Ir(III) complexes that have different stabilities and different photophysical properties.

  5. Mitochondrial complex III defects contribute to inefficient respiration and ATP synthesis in the myocardium of Trypanosoma cruzi-infected mice.

    Science.gov (United States)

    Wen, Jian-Jun; Garg, Nisha Jain

    2010-01-01

    In this study, we conducted a thorough analysis of mitochondrial bioenergetic function as well as the biochemical and molecular factors that are deregulated and contribute to compromised adenosine triphosphate (ATP) production in the myocardium during Trypanosoma cruzi infection. We show that ADP-stimulated state 3 respiration and ATP synthesis supported by pyruvate/malate (provides electrons to complex I) and succinate (provides electrons to complex II) substrates were significantly decreased in left ventricular tissue and isolated cardiac mitochondria of infected mice. The decreased mitochondrial ATP synthesis in infected murine hearts was not a result of uncoupling between the electron-transport chain and oxidative phosphorylation and decreased availability of the intermediary metabolites (e.g., NADH). The observed decline in the activities of complex-I, -IV, and -V was not physiologically relevant and did not contribute to compromised respiration and ATP synthesis in infected myocardium. Instead, complex III activity was decreased above the threshold level and contributed to respiratory-chain inefficiency and the resulting decline in mitochondrial ATP synthesis in infected myocardium. The loss in complex III activity occurred as a consequence of cytochrome b depletion. Treatment of infected mice with phenyl-alpha-tert-butyl nitrone (PBN, antioxidant) was beneficial in preserving the mtDNA-encoded cytochrome b expression, and subsequently resulted in improved complex III activity, mitochondrial respiration, and ATP production in infected myocardium. Overall, we provide novel data on the mechanism(s) involved in cardiac bioenergetic inefficiency during T. cruzi infection.

  6. Sensitivity analysis of the terrestrial food chain model FOOD III

    International Nuclear Information System (INIS)

    Zach, Reto.

    1980-10-01

    As a first step in constructing a terrestrial food chain model suitable for long-term waste management situations, a numerical sensitivity analysis of FOOD III was carried out to identify important model parameters. The analysis involved 42 radionuclides, four pathways, 14 food types, 93 parameters and three percentages of parameter variation. We also investigated the importance of radionuclides, pathways and food types. The analysis involved a simple contamination model to render results from individual pathways comparable. The analysis showed that radionuclides vary greatly in their dose contribution to each of the four pathways, but relative contributions to each pathway are very similar. Man's and animals' drinking water pathways are much more important than the leaf and root pathways. However, this result depends on the contamination model used. All the pathways contain unimportant food types. Considering the number of parameters involved, FOOD III has too many different food types. Many of the parameters of the leaf and root pathway are important. However, this is true for only a few of the parameters of animals' drinking water pathway, and for neither of the two parameters of mans' drinking water pathway. The radiological decay constant increases the variability of these results. The dose factor is consistently the most important variable, and it explains most of the variability of radionuclide doses within pathways. Consideration of the variability of dose factors is important in contemporary as well as long-term waste management assessment models, if realistic estimates are to be made. (auth)

  7. Synthesis of Ruthenium(III Phthalocyanine with Di-axial Bromo Ligands - A Promising Molecular Conductor with Giant Negative Magnetoresistance

    Directory of Open Access Journals (Sweden)

    Mario A.V. Gamboa

    2015-01-01

    Full Text Available The electron transport of Phthalocyanines (Pc with central metal and di-axial ligands (such as FeIII(PcL2; where L = CN, Cl, Br originates from its intermolecular Pc π-π orbital overlap while its giant negative magnetoresistance (GNMR arises from its intramolecular Pc-π(HOMO and Fe-d (s=1/2 interaction. However, the π-d interaction tends to localize itinerant electrons resulting in the decrease in the conductivity of the FeIII(PcL2 series compared to the non-magnetic CoIII(PcL2 where π-d interaction is absent. More so, the axial ligand field energy of the FeIII(PcL2 system is found to have the ability to proportionally modulate the π-d interaction. In reference thereof, theoretical calculations point that isostructural RuIII(PcBr2 would provide the best balance of π-d orbital energy interplay. That is, RuIII(PcBr2 is expected to be a molecule with high electrical conductivity and GNMR which would make it an ideal magnetic molecular conductor. This paper reports on the synthesis of RuIII(PcBr2.

  8. Manganese associated nanoparticles agglomerate of iron(III) oxide: synthesis, characterization and arsenic(III) sorption behavior with mechanism.

    Science.gov (United States)

    Gupta, Kaushik; Maity, Arjun; Ghosh, Uday Chand

    2010-12-15

    Three samples of manganese associated hydrous iron(III) oxide (MNHFO), prepared by incinerating metal hydroxide precipitate at T (± 5)=90, 300 and 600°C, showed increase of crystalline nature in XRD patterns with decreasing As(III) removal percentages. TEM images showed the increase of crystallinity from sample-1 (MNHFO-1) to sample-3 (MNHFO-3). Dimensions (nm) of particles estimated were 5.0, 7.0 and 97.5. Optimization of pH indicated that MNHFO-1 could remove aqueous As(III) efficiently at pH between 3.0 and 7.0. Kinetic and equilibrium data of reactions under the experimental conditions described the pseudo-second order and the Langmuir isotherm equations very well, respectively. The Langmuir capacity (q(m)) estimated was 691.04 mmol kg(-1). The values of enthalpy, Gibb's free energy and entropy changes (ΔH(0)=+23.23 kJ mol(-1), ΔG(0)=-3.43 to -7.20 kJ mol(-1) at T=283-323K, ΔS(0)=+0.094 kJ mol(-1)K(-1)) suggested that the reaction was endothermic, spontaneous and took place with increasing entropy. The As(III) sorbed by MNHFO-1 underwent surface oxidation to As(V), and evidences appeared from the XPS and FTIR investigations. MNHFO-1 packed column (internal diameter: 1.0 cm, height: 3.7 cm) filtered 11.5 dm(3) groundwater (105 μg As dm(-3)) with reducing arsenic concentration to ≤ 10 μg dm(-3). Copyright © 2010 Elsevier B.V. All rights reserved.

  9. Synthesis Characterization and Decomposition Studies of tris[N-N-dibenzyidithocarbaso)Indium (III) Chemical Spray Deposition of Polycrystalline CuInS2 on Copper Films

    Science.gov (United States)

    Hehemann, David G.; Lau, J. Eva; Harris, Jerry D.; Hoops, Michael D.; Duffy, Norman V.

    2005-01-01

    This paper presents the results of the synthesis characterization and decomposition studies of tris[N-N-dibenzyidithocarbaso)Indium (III) with chemical spray deposition of polycrystalline CuInS2 on Copper Films.

  10. Nebular Continuum and Line Emission in Stellar Population Synthesis Models

    Science.gov (United States)

    Byler, Nell; Dalcanton, Julianne J.; Conroy, Charlie; Johnson, Benjamin D.

    2017-05-01

    Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improve estimates of global gas properties derived with diagnostic diagrams, star formation rates based on Hα, and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H II regions and star-forming galaxies. Our models show improved agreement with the observed H II regions in the Ne III/O II plane and show satisfactory agreement with He II emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.

  11. Synthesis and characterization of lanthanide (III) complexes of 4',5'- dibromobenzo-15-crown-5

    International Nuclear Information System (INIS)

    Wenkui Dong; Rudong Yang; Ling Ma

    1998-01-01

    Six new solid complexes of lanthanide(III) nitrates with 4',5'- dibromobenzo-15-crown-5 (Br 2 B15C5), [Ln(NO 3 ) 3 Br 2 B15C5] (Ln=La-Nd) and [Ln(NO 3 ) 3 (OH 2 ) 2 ]Br 2 B15C5CH 3 CN (Ln=Sm,Eu) have been synthesized and characterized by elemental analyses, IR and UV spectra, molar conductance measurements, TG-DTA and XRD. Coordination number of the lanthanide (III) ion for La(III), Ce(III), Pr(III) and Nd(III) complexes is found to be eleven. Sm(III) and Eu(III) ions are not directly bonded to the crown ether but are bonded by hydrogen bonds. (author)

  12. Cr(III), Fe(III) and Co(III) complexes of tetradentate (ONNO) Schiff base ligands: Synthesis, characterization, properties and biological activity

    Science.gov (United States)

    Keskioğlu, Eren; Gündüzalp, Ayla Balaban; Çete, Servet; Hamurcu, Fatma; Erk, Birgül

    2008-08-01

    A series of metal complexes were synthesized from equimolar amounts of Schiff bases: 1,4-bis[3-(2-hydroxy-1-naphthaldimine)propyl]piperazine (bappnaf) and 1,8-bis[3-(2-hydroxy-1-naphthaldimine)- p-menthane (damnaf) with metal chlorides. All of synthesized compounds were characterized by elemental analyses, spectral (UV-vis, IR, 1H- 13C NMR, LC-MS) and thermal (TGA-DTA) methods, magnetic and conductance measurements. Schiff base complexes supposed in tetragonal geometry have the general formula [M(bappnaf or damnaf)]Cl· nH 2O, where M = Cr(III), Co(III) and n = 2, 3. But also Fe(III) complexes have octahedral geometry by the coordination of two water molecules and the formula is [Fe(bappnaf or damnaf)(H 2O) 2]Cl. The changes in the selected vibration bands in FT-IR indicate that Schiff bases behave as (ONNO) tetradentate ligands and coordinate to metal ions from two phenolic oxygen atoms and two azomethine nitrogen atoms. Conductance measurements suggest 1:1 electrolytic nature of the metal complexes. The synthesized compounds except bappnaf ligand have the antimicrobial activity against the bacteria: Escherichia coli (ATCC 11230), Yersinia enterocolitica (ATCC 1501), Bacillus magaterium (RSKK 5117), Bacillus subtilis (RSKK 244), Bacillus cereus (RSKK 863) and the fungi: Candida albicans (ATCC 10239). These results have been considerably interest in piperazine derivatives due to their significant applications in antimicrobial studies.

  13. Controller Synthesis using Qualitative Models and Constraints

    OpenAIRE

    Ramamoorthy, Subramanian; Kuipers, Benjamin J

    2004-01-01

    Many engineering systems require the synthesis of global behaviors in nonlinear dynamical systems. Multiple model approaches to control design make it possible to synthesize robust and optimal versions of such global behaviors. We propose a methodology called Qualitative Heterogeneous Control that enables this type of control design. This methodology is based on a separation of concerns between qualitative correctness and quantitative optimization. Qualitative sufficient conditions are derive...

  14. Synthesis, characterisation and biological properties of gold(III) compounds with modified bipyridine and bipyridylamine ligands.

    Science.gov (United States)

    Casini, Angela; Diawara, Mariam Celine; Scopelliti, Rosario; Zakeeruddin, Shaik Mohammed; Grätzel, Michael; Dyson, Paul J

    2010-03-07

    Square planar gold(III) complexes that contain functionalised bipyridine ligands of general formula [Au(N--N)Cl(2)][PF(6)] [where N--N = 2,2'-bipyridine, 4,4'-dimethyl-2,2'-bipyridine, 4,4'-dimethoxy-2,2'-bipyridine and 4,4'-diamino-2,2'-bipyridine] have been prepared and characterised by NMR spectroscopy and mass spectrometry. Two of the complexes have also been characterised in the solid state by X-ray crystallography. In addition, a gold(iii) compound bearing a dipyridin-2-ylamine ligand was also prepared and characterised. The complexes were found to undergo hydrolysis under pseudo-physiological conditions. Moreover, the complexes showed moderate to good cytotoxicity in vitro towards the A2780 human ovarian carcinoma cell line and the cisplatin resistant variant A2780cisR. Reactivity studies with biomolecules, such as reducing agents, plasmid DNA and a model protein (ubiquitin) were also performed to provide tentative insights into the mode of action of the complexes.

  15. Cellular ATP synthesis mediated by type III sodium-dependent phosphate transporter Pit-1 is critical to chondrogenesis.

    Science.gov (United States)

    Sugita, Atsushi; Kawai, Shinji; Hayashibara, Tetsuyuki; Amano, Atsuo; Ooshima, Takashi; Michigami, Toshimi; Yoshikawa, Hideki; Yoneda, Toshiyuki

    2011-01-28

    Disturbed endochondral ossification in X-linked hypophosphatemia indicates an involvement of P(i) in chondrogenesis. We studied the role of the sodium-dependent P(i) cotransporters (NPT), which are a widely recognized regulator of cellular P(i) homeostasis, and the downstream events in chondrogenesis using Hyp mice, the murine homolog of human X-linked hypophosphatemia. Hyp mice showed reduced apoptosis and mineralization in hypertrophic cartilage. Hyp chondrocytes in culture displayed decreased apoptosis and mineralization compared with WT chondrocytes, whereas glycosaminoglycan synthesis, an early event in chondrogenesis, was not altered. Expression of the type III NPT Pit-1 and P(i) uptake were diminished, and intracellular ATP levels were also reduced in parallel with decreased caspase-9 and caspase-3 activity in Hyp chondrocytes. The competitive NPT inhibitor phosphonoformic acid and ATP synthesis inhibitor 3-bromopyruvate disturbed endochondral ossification with reduced apoptosis in vivo and suppressed apoptosis and mineralization in conjunction with reduced P(i) uptake and ATP synthesis in WT chondrocytes. Overexpression of Pit-1 in Hyp chondrocytes reversed P(i) uptake and ATP synthesis and restored apoptosis and mineralization. Our results suggest that cellular ATP synthesis consequent to P(i) uptake via Pit-1 plays an important role in chondrocyte apoptosis and mineralization, and that chondrogenesis is ATP-dependent.

  16. Synthesis of novel '4+1' Tc(III)/Re(III) mixed-ligand complexes with dendritically modified ligands

    International Nuclear Information System (INIS)

    Gniazdowska, E.; Kuenstler, J.U.; Stephan, H.; Pietzsch, H.J.

    2006-01-01

    Coordination chemistry of technetium and rhenium attracts a considerable interest due to the nuclear medicine applications of their radionuclides. Inert, so-called '3+1' or '4+1' technetium/rhenium mixed-ligand complexes open a new way to application of 99 mTc/ 188 Re labeled compounds in tumor diagnosis and therapy. In the presented paper, authors describe the synthesis and study of novel 99 mTc/ 188 Re complexes with dendritically functionalized tetradentate (tripodal chelator 2,2',2''-nitrilotris(ethanethiol), NS 3 and carboxyl group-bearing ligand, NS 3 (COOH) 3 ) and monodentate (dendritically modified isocyanide, CN-R(COOMe) 3 and isocyanide-modified peptide, CN-GGY) ligands. To verify the identity of the prepared n.c.a. complexes, non-radioactive analogous '4+1' Re compounds were synthesized. The experimental data show that a dendritic modification of the tetradentate/monodentate ligands changes the complex lipophilicity and does not influence its stability

  17. A binuclear Fe(III)Dy(III) single molecule magnet. Quantum effects and models.

    Science.gov (United States)

    Ferbinteanu, Marilena; Kajiwara, Takashi; Choi, Kwang-Yong; Nojiri, Hiroyuki; Nakamoto, Akio; Kojima, Norimichi; Cimpoesu, Fanica; Fujimura, Yuichi; Takaishi, Shinya; Yamashita, Masahiro

    2006-07-19

    The binuclear [FeIII(bpca)(mu-bpca)Dy(NO3)4], having Single Molecule Magnet (SMM) properties, belonging to a series of isostructural FeIIILnIII complexes (Ln = Eu, Gd, Tb, Dy, Ho) and closely related FeIILnIII chain structures, was characterized in concise experimental and theoretical respects. The low temperature magnetization data showed hysteresis and tunneling. The anomalous temperature dependence of Mössbauer spectra is related to the onset of magnetic order, consistent with the magnetization relaxation time scale resulting from AC susceptibility measurements. The advanced ab initio calculations (CASSCF and spin-orbit) revealed the interplay of ligand field, spin-orbit, and exchange effects and probed the effective Ising nature of the lowest states, involved in the SMM and tunneling effects.

  18. Synthesis and characterization of metal soaps of lanthanides (III); Sintese e caracterizacao de saboes metalicos de lantanidios (III)

    Energy Technology Data Exchange (ETDEWEB)

    Payolla, Filipe Boccato; Ribeiro, Sidney Jose Lima; Massbni, Antonio Carlos [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), Araraquara, SP (Brazil). Instituto de Quimica; Centro Universitario de Araraquara (UNIARA), Araraquara, SP (Brazil)

    2015-07-01

    The present study describes synthesis and partial characterization of Eu{sup 3+}, Nd{sup 3+}, Dy{sup 3+}, Tb{sup 3+} and Yb{sup 3+} behenate complexes. The compounds were analyzed using IR-Spectroscopy, TG-DTG, DSC, elemental analysis, XRD, luminescence and SEM. The results show the purity of the compounds. The XRD analysis and the SEM images show the high crystallinity of the complexes. TG-DTG and DSC analyses do not show a liquid crystal behavior, as occurs with other lanthanide metallic soaps. The mass loses until 1000° C show that the compounds lose ligand fragments at specific temperatures. XRD of the residues are compatible with the respective lanthanide oxides. The luminescence analysis shows that the Eu{sup 3+}, Nd{sup 3+} and Tb{sup 3+} complexes presents appreciable emission. The Judd-Ofelt parameters obtained are compatible with the values found in the literature. It was not possible to obtain the complexes in a glass-form because it is difficult to prevent the crystallization of the complexes even using liquid nitrogen. The XDR data indicate that one of the complexes axis has 52 Å of length, agreeing with a structure containing behenate-lanthanide ion-behenate. The structures of the complexes were not fully elucidated and more analyses are necessary. The complexes presented a molar ratio of 3:1 (L:M) and were formulated as Bh{sub 3}Eu, Bh{sub 3}Nd, Bh{sub 3}Dy, Bh{sub 3}Tb e Bh{sub 3}Yb (Bh = behenate anion). (author)

  19. Synthesis and DNA interaction of a Sm(III) complex of a Schiff base ...

    African Journals Online (AJOL)

    The interaction between the Sm(III) complex of an ionic Schiff base [HL]-, derived from vanillin and L-tryptophan, and herring sperm DNA at physiological pH (7.40) has been studied by UV-Vis absorption, fluorescence and viscosity methods. The binding ratios nSm(III) : nK[HL] = 1:1 and nSm(III)L: nDNA =5:1 were confirmed ...

  20. Mn(III)-mediated formal [3+3]-annulation of vinyl azides and cyclopropanols: a divergent synthesis of azaheterocycles.

    Science.gov (United States)

    Wang, Yi-Feng; Toh, Kah Kah; Ng, Eileen Pei Jian; Chiba, Shunsuke

    2011-04-27

    Mn(III)-mediated formal [3+3]-annulation has been developed using readily available vinyl azides and cyclopropanols with a wide range of substituents. Vinyl azides were successfully applied as a three-atom unit including one nitrogen to prepare pyridines and δ-lactams by the reactions with monocyclic cyclopropanols as well as to construct 2-azabicyclo[3.3.1] and 2-azabicyclo[4.3.1] frameworks with bicyclic cyclopropanols, bicyclo[3.1.0]hexan-1-ols, and bicyclo[4.1.0]heptan-1-ols. These reactions were initiated by a radical addition of β-carbonyl radicals, generated by the one-electron oxidation of cyclopropanols with Mn(III), to vinyl azides to give iminyl radicals, which cyclized with the intramolecular carbonyl groups. In addition, application of the present methodology to a synthesis of the quaternary indole alkaloid, melinonine-E, was accomplished.

  1. Iron(iii) bis(pyrazol-1-yl)acetate based decanuclear metallacycles: synthesis, structure, magnetic properties and DFT calculations.

    Science.gov (United States)

    Gajewska, Małgorzata J; Bieńko, Alina; Herchel, Radovan; Haukka, Matti; Jerzykiewicz, Maria; Ożarowski, Andrzej; Drabent, Krzysztof; Hung, Chen-Hsiung

    2016-09-27

    The synthesis, structural aspects, magnetic interpretation and theoretical rationalizations for a new member of the ferric wheel family, a decanuclear iron(iii) complex with the formula [Fe 10 (bdtbpza) 10 (μ 2 -OCH 3 ) 20 ] (1), featuring the N,N,O tridentate bis(3,5-di-tert-butylpyrazol-1-yl)acetate ligand, are reported. The influence of the steric effect on both the core geometry and coordination mode is observed. Temperature dependent (2.0-300 K range) magnetic susceptibility studies carried out on complexes 1 established unequivocally antiferromagnetic (AF) interactions between high-spin iron(iii) centers (S = 5/2), leading to a ground state S = 0. The mechanism of AF intramolecular coupling was proved using a broken-symmetry approach within the density functional method at the B3LYP/def2-TZVP(-f)/def2-SVP level of theory.

  2. Novel Easy Preparations of Some Aromatic Iodine(I, III, and V Reagents, Widely Applied in Modern Organic Synthesis

    Directory of Open Access Journals (Sweden)

    Lech Skulski

    2003-01-01

    Full Text Available We report our novel (or considerably improved methods for the synthesis of aromatic iodides, (dichloroiodoarenes, (diacetoxyiodoarenes, [bis(trifluoroacetoxy-iodo]arenes, iodylarenes and diaryliodonium salts, as well as some facile, oxidative anion metatheses in crude diaryliodonium or tetraalkylammonium halides and, for comparison, potassium halides. All our formerly published papers were discussed and explained in our review “Organic Iodine(I, III, and V Chemistry: 10 Years of Development at the Medical University of Warsaw, Poland” (1990-2000 [1]. Our newest results are discussed below.

  3. Direct transfer of starter substrates from type I fatty acid synthase to type III polyketide synthases in phenolic lipid synthesis.

    Science.gov (United States)

    Miyanaga, Akimasa; Funa, Nobutaka; Awakawa, Takayoshi; Horinouchi, Sueharu

    2008-01-22

    Alkylresorcinols and alkylpyrones, which have a polar aromatic ring and a hydrophobic alkyl chain, are phenolic lipids found in plants, fungi, and bacteria. In the Gram-negative bacterium Azotobacter vinelandii, phenolic lipids in the membrane of dormant cysts are essential for encystment. The aromatic moieties of the phenolic lipids in A. vinelandii are synthesized by two type III polyketide synthases (PKSs), ArsB and ArsC, which are encoded by the ars operon. However, details of the synthesis of hydrophobic acyl chains, which might serve as starter substrates for the type III polyketide synthases (PKSs), were unknown. Here, we show that two type I fatty acid synthases (FASs), ArsA and ArsD, which are members of the ars operon, are responsible for the biosynthesis of C(22)-C(26) fatty acids from malonyl-CoA. In vivo and in vitro reconstitution of phenolic lipid synthesis systems with the Ars enzymes suggested that the C(22)-C(26) fatty acids produced by ArsA and ArsD remained attached to the ACP domain of ArsA and were transferred hand-to-hand to the active-site cysteine residues of ArsB and ArsC. The type III PKSs then used the fatty acids as starter substrates and carried out two or three extensions with malonyl-CoA to yield the phenolic lipids. The phenolic lipids in A. vinelandii were thus found to be synthesized solely from malonyl-CoA by the four members of the ars operon. This is the first demonstration that a type I FAS interacts directly with a type III PKS through substrate transfer.

  4. Modelling Eu(III) speciation in a Eu(III)/PAHA/α-Al2O3 ternary system

    International Nuclear Information System (INIS)

    Janot, Noemie; Reiller, Pascal E.; Benedetti, Marc F.

    2013-01-01

    In this work, modelling of Eu(III) speciation in a ternary system, i.e., in presence of purified Aldrich humic acid (PAHA) and α-Al 2 O 3 , is presented. First, the mineral surface charge is measured by potentiometric titrations and then described using the CD-MUSIC model. This model is also used to describe Eu(III) binding to the α-Al 2 O 3 surface at different pH values, ionic strength and mineral concentrations. Time resolved luminescence spectroscopy (TRLS) is then used to study the binding of Eu(III) to PAHA at pH 4 with different humic acid concentrations. The spectra are used to calculate a spectroscopic 'titration curve', used to determine Eu(III)/PAHA binding parameters in the NICA-Donnan model. Following a previous study (Janot et al., Water Res. 46, 731-740), modelling of the ternary system is based upon the definition of two PAHA pools where one fraction remains in solution and the other is adsorbed onto the mineral surface, with each possessing different proton and metal binding parameters. The modification of protonation behaviour for both fractions is examined using spectrophotometric titrations of the non adsorbed PAHA fraction at different organic/mineral ratios. These data are then used to describe Eu(III) interactions in the ternary system: Eu(III) re-partitioning in the ternary system is calculated for different pH, ionic strength and PAHA concentrations, and results are compared to experimental observations. The model is in good agreement with experimental data, except at high PAHA fractionation rates. Results show that organic complexation dominates over a large pH range, with the predominant species existing as the surface-bound fraction. Above pH 8, Eu(III) seems to be mostly complexed to the mineral surface, which is in agreement with previous spectroscopic observations (Janot et al., Environ. Sci. Technol. 45, 3224-3230). (authors)

  5. Synthesis and utilization of chitin humic acid hybrid as sorbent for Cr(III)

    Science.gov (United States)

    Santosa, Sri Juari; Siswanta, Dwi; Sudiono, Sri; Sehol, Muhamad

    2007-11-01

    New types of hybrid material have been synthesized by using four different methods of immobilization of humic acid (HA) on chitin. The most stable hybrid material toward the change of medium acidity was then utilized as sorbent for Cr(III). The HA was extracted from peat soil of Gambut District, South Kalimantan, Indonesia, using the recommended procedure of International Humic Substances Society (IHSS), while the chitin was isolated from crab shell waste through deproteination using 3.5% (w/v) NaOH and followed by removal of inorganic impurities using 1 M HCl. The four methods of immobilization of HA on chitin were (i) Method A: chitin powder (4 g) was gently poured into the stirred solution of 0.4 g HA in 40 mL of 0.01 M NaOH. After overnight stirring, the solid was separated, washed with water, and dried in oven at 70 °C. (ii) Method B: gelatinous chitin (40 g) in 250 mL of 0.5 M HCl was reacted with HA (4 g) in 500 mL of 0.5 M NaOH and aged for 24 h. The product was washed with water and dried. (iii) Method C: HA powder (0.5 g) was mixed with the stirred gel of chitin (2.5 g) in 60 mL of CaCl 2 saturated methanol and the mixture was then washed with the mixed solution of 25 mL of 2 M sodium citrate and ethylene glycol 1:1. The solid was separated, washed with water, and dried. (iv) Method D: the solution of HA (0.056 g) in 10 mL of 0.01 M NaOH was reacted with the gel of chitin (0.2 g) in 10 mL of CaCl 2 saturated methanol. After 24 h stirring, the solid was separated from the reaction medium, washed with the mixed solution of 2 M sodium citrate and ethylene glycol 1:1, and followed by washing with water and drying. Parameters investigated in this study consisted of the stability test of the immobilized HA, as well as the rate constant ( k1), capacity ( b), and energy ( E) of sorption as well as the rate constant of desorption ( k-1). The k1 and k-1 were determined according to a kinetic model of first order sorption reaching equilibrium, while the b and E

  6. Synthesis of Water-Soluble Iridium (III-Containing Nanoparticles for Biological Applications

    Directory of Open Access Journals (Sweden)

    Huanzhi Hou

    2015-01-01

    Full Text Available Water-soluble nanoparticles (Ir/PGlc-NP, Ir/β-1,3-glucan-NP based on water-soluble glycopolymers (PGlc, β-1,3-glucan polysaccharide, and conjugated phosphorescent Ir (III complexes were successfully synthesized by self-assembly. The obtained nanoparticles have good spherical morphological characterization with a mean diameter of 50 nm measured by TEM. Ir/PGlc-NP and Ir/β-1,3-glucan-NP showed the same emission maxima at 565 nm in aqueous solution and both caused effective apoptosis and death of HepG2 and Hela cells after being irradiated at 445 nm for 30 min in vitro. Fluorescence cellular imaging was conducted by confocal laser scanning microscopy (CLSM using HepG2 cells as the model cell in which the nanoparticles had successfully entered into the cytoplasm with high brightness. Furthermore, after injecting the nanoparticles into live mice in vivo, the real-time fluorescence imaging as well as the nanoparticles distribution in organs at 24 hours after administration indicated that these nanoparticles can serve as fluorescent imaging contrast for further biological applications.

  7. Mouse model of glycogen storage disease type III.

    Science.gov (United States)

    Liu, Kai-Ming; Wu, Jer-Yuarn; Chen, Yuan-Tsong

    2014-04-01

    Glycogen storage disease type IIIa (GSD IIIa) is caused by a deficiency of the glycogen debranching enzyme (GDE), which is encoded by the Agl gene. GDE deficiency leads to the pathogenic accumulation of phosphorylase limit dextrin (PLD), an abnormal glycogen, in the liver, heart, and skeletal muscle. To further investigate the pathological mechanisms behind this disease and develop novel therapies to treat this disease, we generated a GDE-deficient mouse model by removing exons after exon 5 in the Agl gene. GDE reduction was confirmed by western blot and enzymatic activity assay. Histology revealed massive glycogen accumulation in the liver, muscle, and heart of the homozygous affected mice. Interestingly, we did not find any differences in the general appearance, growth rate, and life span between the wild-type, heterozygous, and homozygous affected mice with ad libitum feeding, except reduced motor activity after 50 weeks of age, and muscle weakness in both the forelimb and hind legs of homozygous affected mice by using the grip strength test at 62 weeks of age. However, repeated fasting resulted in decreased survival of the knockout mice. Hepatomegaly and progressive liver fibrosis were also found in the homozygous affected mice. Blood chemistry revealed that alanine transaminase (ALT), aspartate transaminase (AST) and alkaline phosphatase (ALP) activities were significantly higher in the homozygous affected mice than in both wild-type and heterozygous mice and the activity of these enzymes further increased with fasting. Creatine phosphokinase (CPK) activity was normal in young and adult homozygous affected mice. However, the activity was significantly elevated after fasting. Hypoglycemia appeared only at a young age (3 weeks) and hyperlipidemia was not observed in our model. In conclusion, with the exception of normal lipidemia, these mice recapitulate human GSD IIIa; moreover, we found that repeated fasting was detrimental to these mice. This mouse model will

  8. Stereocontrolled glycoside synthesis by activation of glycosyl sulfone donors with scandium(iii) triflate.

    Science.gov (United States)

    Xolin, Amandine; Losa, Romain; Kaid, Aicha; Tresse, Cédric; Beau, Jean-Marie; Boyer, François-Didier; Norsikian, Stéphanie

    2018-01-03

    The activation of aryl glycosyl sulfone donors has been achieved using scandium(iii) triflate and has led to the selective preparation of α-mannosides resulting from a post-glycosylation anomerization.

  9. NEW THIO S2- ADDUCTS WITH ANTIMONY (III AND V HALIDE: SYNTHESIS AND INFRARED STUDY

    Directory of Open Access Journals (Sweden)

    HASSAN ALLOUCH

    2013-12-01

    Full Text Available Five new S2- adducts with SbIII and SbV halides have been synthesized and studied by infrared. Discrete structures have been suggested, the environment around the antimony being tetrahedral, trigonal bipyramidal or octahedral.

  10. Nd(III) and Dy(III) coordination compounds based on 1H-tetrazolate-5-acetic acid ligands: Synthesis, crystal structures and catalytic properties

    Energy Technology Data Exchange (ETDEWEB)

    Li Qiaoyun; Chen Dianyu; He Minghua [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Yang Gaowen, E-mail: ygwsx@126.com [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China); Shen Lei; Zhai Chun; Shen Wei; Gu Kun; Zhao Jingjing [Jiangsu Laboratory of Advanced Functional Materials, Department of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu (China)

    2012-06-15

    Reactions of 1H-tetrazolate-5-acetic acid(H{sub 2}tza) with Nd(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O or Dy(NO{sub 3}){sub 3}{center_dot}6H{sub 2}O with the presence of KOH under solvothermal conditions, produced two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)]. Both compounds were structurally characterized by elemental analysis, IR spectroscopy and single-crystal X-ray diffraction. Compounds 1 and 2 reveal 1D structures via bridging tza as linker. Furthermore, the compounds 1 and 2 showed a specific and good catalytic behavior for the polymerization of styrene, and the polymerization showed controlled characteristics. - Graphical Abstract: Two new coordination compounds, [M{sub 2}(tza){sub 3}(H{sub 2}O){sub 6}]{center_dot}2H{sub 2}O [M=Nd(1), Dy(2)] have been synthesis. 1 and 2 reveal 1D structures via bridging tza as linker, and showed a specific and good catalytic behavior for the polymerization of styrene. Highlights: Black-Right-Pointing-Pointer we have reported two novel compounds formed by H{sub 2}tza and Nd(III) or Dy(III). Black-Right-Pointing-Pointer Compounds 1 and 2 were found to have catalysis property for the photo-polymerization of styrene. Black-Right-Pointing-Pointer The high molecular weight polymers with narrow molecular weight distributions were obtained.

  11. Synthesis of activated carbon-based amino phosphonic acid chelating resin and its adsorption properties for Ce(III) removal.

    Science.gov (United States)

    Chen, Tao; Yan, Chunjie; Wang, Yixia; Tang, Conghai; Zhou, Sen; Zhao, Yuan; Ma, Rui; Duan, Ping

    2015-01-01

    This work aims to investigate the adsorption of Ce(III) onto chelating resin based on activated carbon (CRAC). The CRAC adsorbent was prepared from activated carbon (AC) followed by oxidation, silane coupling, ammoniation and phosphorylation, and characterized by Fourier transform-infrared spectrometry, nitrogen adsorption measurements and scanning electron microscopy. The effects of solution pH, adsorbent dosage and contact time were studied by batch technique. Langmuir and Freundlich isotherms were used to describe the adsorption behaviour of Ce(III) by CRAC, and the results showed that the adsorption behaviour well fitted the Langmuir model. The maximum uptake capacity (qmax) calculated by using the Langmuir equation for cerium ions was found to be 94.34 mg/g. A comparison of the kinetic models and the overall experimental data was best fitted with the type 1 pseudo second-order kinetic model. The calculated thermodynamic parameters (ΔG°, ΔH° and ΔS°) showed that the adsorption for Ce(III) was feasible, spontaneous and exothermic at 25-45 °C. The CRAC showed an excellent adsorptive selectivity towards Ce(III). Moreover, more than 82% of Ce(III) adsorbed onto CRAC could be desorbed with HCl and could be used several times.

  12. Synthesis and oxidation of CpIrIII compounds: functionalization of a Cp methyl group.

    Science.gov (United States)

    Park-Gehrke, Lisa S; Freudenthal, John; Kaminsky, Werner; Dipasquale, Antonio G; Mayer, James M

    2009-03-21

    [CpIrCl(2)](2) () and new CpIr(III)(L-L)X complexes (L-L = N-O or C-N chelating ligands; X = Cl, I, Me) have been prepared and their reactivity with two-electron chemical oxidants explored. Reaction of with PhI(OAc)(2) in wet solvents yields a new chloro-bridged dimer in which each of the Cp ligands has been singly acetoxylated to form [Cp(OAc)Ir(III)Cl(2)](2) () (Cp(OAc) = eta(5)-C(5)Me(4)CH(2)OAc). Complex and related carboxy- and alkoxy-functionalized Cp(OR) complexes can also be prepared from plus (PhIO)(n) and ROH. [Cp(OAc)Ir(III)Cl(2)](2) () and the methoxy analogue [Cp(OMe)Ir(III)Cl(2)](2) () have been structurally characterized. Treatment of [CpIrCl(2)](2) () with 2-phenylpyridine yields CpIr(III)(ppy)Cl () (ppy = cyclometallated 2-phenylpyridyl) which is readily converted to its iodide and methyl analogues CpIr(III)(ppy)I and CpIr(III)(ppy)Me (). CpIr(III) complexes were also prepared with N-O chelating ligands derived from anthranilic acid (2-aminobenzoic acid) and alpha-aminoisobutyric acid (H(2)NCMe(2)COOH), ligands chosen to be relatively oxidation resistant. These complexes and were reacted with potential two-electron oxidants including PhI(OAc)(2), hexachlorocyclohexadienone (C(6)Cl(6)O), N-fluoro-2,4,6-trimethylpyridinium (Me(3)pyF(+)), [Me(3)O]BF(4) and MeOTf (OTf = triflate, CF(3)SO(3)). Iridium(V) complexes were not observed or implicated in these reactions, despite the similarity of the potential products to known CpIr(V) species. The carbon electrophiles [Me(3)O]BF(4) and MeOTf appear to react preferentially at the N-O ligands, to give methyl esters in some cases. Overall, the results indicate that Cp is not inert under oxidizing conditions and is therefore not a good supporting ligand for oxidizing organometallic complexes.

  13. Synthesis, Structural and Spectroscopic Characterization, and Reactivities of Mononuclear Cobalt(III)-Peroxo Complexes

    OpenAIRE

    Cho, Jaeheung; Sarangi, Ritimukta; Kang, Hye Yeon; Lee, Jung Yoon; Kubo, Minoru; Ogura, Takashi; Solomon, Edward I.; Nam, Wonwoo

    2010-01-01

    Metal-dioxygen adducts are key intermediates detected in the catalytic cycles of dioxygen activation by metalloenzymes and biomimetic compounds. In this study, mononuclear cobalt(III)- peroxo complexes bearing tetraazamacrocyclic ligands, [Co(12-TMC)(O2)]+ and [Co(13-TMC)(O2)]+, were synthesized by reacting [Co(12-TMC)(CH3CN)]2+ and [Co(13-TMC)(CH3CN)]2+, respectively, with H2O2 in the presence of triethylamine. The mononuclear cobalt(III)-peroxo intermediates were isolated and characterized ...

  14. N-oxide as a traceless oxidizing directing group: mild rhodium(III)-catalyzed C-H olefination for the synthesis of ortho-alkenylated tertiary anilines.

    Science.gov (United States)

    Huang, Xiaolei; Huang, Jingsheng; Du, Chenglong; Zhang, Xingyi; Song, Feijie; You, Jingsong

    2013-12-02

    Double role: A traceless directing group also acts as an internal oxidant in a novel Rh(III) -catalyzed protocol developed for the synthesis of ortho-alkenylated tertiary anilines. A five-membered cyclometalated Rh(III) complex is proposed as a plausible intermediate and confirmed by X-ray crystallographic analysis. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Learning strategies: a synthesis and conceptual model

    Science.gov (United States)

    Hattie, John A. C.; Donoghue, Gregory M.

    2016-08-01

    The purpose of this article is to explore a model of learning that proposes that various learning strategies are powerful at certain stages in the learning cycle. The model describes three inputs and outcomes (skill, will and thrill), success criteria, three phases of learning (surface, deep and transfer) and an acquiring and consolidation phase within each of the surface and deep phases. A synthesis of 228 meta-analyses led to the identification of the most effective strategies. The results indicate that there is a subset of strategies that are effective, but this effectiveness depends on the phase of the model in which they are implemented. Further, it is best not to run separate sessions on learning strategies but to embed the various strategies within the content of the subject, to be clearer about developing both surface and deep learning, and promoting their associated optimal strategies and to teach the skills of transfer of learning. The article concludes with a discussion of questions raised by the model that need further research.

  16. Organic-inorganic hybrid supermicroporous iron(III) phosphonate nanoparticles as an efficient catalyst for the synthesis of biofuels.

    Science.gov (United States)

    Pramanik, Malay; Bhaumik, Asim

    2013-06-24

    Here we report a novel family of crystalline, supermicroporous iron(III) phosphonate nanomaterials (HFeP-1-3, HFeP-1-2, and HFeP-1-4) with different Fe(III)-to-organophosphonate ligand mole ratios. The materials were synthesized by using a hydrothermal reaction between benzene-1,3,5-triphosphonic acid and iron(III) chloride under acidic conditions (pH ≈ 4.0). Powder X-ray diffraction, N2 sorption, transmission and scanning electron microscopy (TEM and SEM) image analysis, thermogravimetric and differential thermal analysis (TGA-DTA), and FTIR spectroscopic tools were used to characterize the materials. The triclinic crystal phase [P1(2) space group] of the hybrid iron phosphonate was established by a Rietveld refinement of the PXRD analysis of HFeP-1-3 by using the MAUD program. The unit cell parameters are a = 8.749(1), b = 8.578(1), c = 17.725(3) Å; α = 104.47(3), β = 97.64(1), γ = 113.56(3)°; and V = 1013.41 Å(3). With these crystal parameters, we proposed an 24-membered-ring open framework structure for HFeP-1. Compound HFeP-1-3, with an starting Fe/ligand molar ratio of 3.0, shows the highest Brunauer-Emmett-Telller (BET) surface area of 556 m(2) g(-1) and uniform supermicropores of approximately 1.1 nm. The acidic surface of the porous iron(III) phosphonate nanoparticles was used in a highly efficient and recyclable catalytic transesterification reaction for the synthesis of biofuels under mild reaction conditions. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Climate Variability in Europe and Africa: a PAGES-PEP III Time Stream II Synthesis

    NARCIS (Netherlands)

    Partridge, Tim; Lowe, John; Barker, Philip; Hoelzmann, Philipp; Magri, Donatella; Saarnisto, Matti; Vandenberghe, Jef; Street-Perrott, F.; Gasse, Françoise

    2004-01-01

    The PEP III Europe-Africa transect extends from the arctic fringes of NW Eurasia to South Africa. It encompasses the presently temperate sector of mid-latitude Europe, the Mediterranean region, the arid and semi-arid lands of the Sahara, Sahel and the Arabian Peninsula, and the inter-tropical belt

  18. Synthesis and X-ray structure of the dysprosium(III) complex derived ...

    African Journals Online (AJOL)

    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 ...

  19. Synthesis of Pure Micro- and Nanopyrite and Their Application for As (III Removal from Aqueous Solution

    Directory of Open Access Journals (Sweden)

    Guobao Chen

    2016-01-01

    Full Text Available Arsenic is one of the materials that has a worldwide concern because of its high toxicity and chronic effects on human health. The existence of arsenic as As (III is about 56 times poisonous as As (V and more difficult to process. The investigation takes the pyrite as an adsorbent to remove As (III from waste water. Different morphology and granularity of pyrite were synthesized by hydrothermal and liquid-phase precipitation methods, respectively. The findings show that the addition of pyrite nanoparticles to the solution provided highest As (III removal efficiency of 88.53%. 1 gL−1 pyrite nanoparticles can reduce the concentration of arsenite in the waste water from an initial As content of 30 mgL−1 to 3.4 mgL−1 at pH 11. Under the similar operating conditions, the synthetic micropyrite and natural pyrite have a lower As (III removal; both were less than 70%. In addition, the synthetic pyrite nanowires obtained 86.70% removal efficiency of arsenite. The results confirmed that the morphology and granularity of pyrite can significantly influence the adsorption of arsenite removal from aqueous solution.

  20. Solid-phase synthesis of polynucleotides. III. Synthesis of polynucleotides with defined sequences by the block coupling phosphotriester method.

    OpenAIRE

    Miyoshi, K; Huang, T; Itakura, K

    1980-01-01

    Preparation of the three hexadecanucleotides, dGpTpApTpCpApCpGpApGpGpCpCpCpTpT, dCpGpApCpGpApGpCpGpTpGpApCpApCpC and cTpGpCpCpGpGpCpCpApCpGpApTpGpCpG, is described by a rapid and simple solid-phase method on polyacrylamide supports. The synthesis were performed by the extension of the method described in the previous paper using di and trinucleotides of defined sequences as an incoming 3'-phosphodiester unit. Although the coupling yields to form phosphotriester bonds are slightly lower than t...

  1. PHOTOIONIZATION MODELS FOR THE SEMI-FORBIDDEN C iii] 1909 EMISSION IN STAR-FORMING GALAXIES

    Energy Technology Data Exchange (ETDEWEB)

    Jaskot, A. E. [Department of Astronomy, Smith College, Northampton, MA 01063 (United States); Ravindranath, S. [Space Telescope Science Institute, Baltimore, MD 21218 (United States)

    2016-12-20

    The increasing neutrality of the intergalactic medium at z  > 6 suppresses Ly α emission, and spectroscopic confirmation of galaxy redshifts requires the detection of alternative ultraviolet lines. The strong [C iii]  λ 1907+C iii]  λ 1909 doublet frequently observed in low-metallicity, actively star-forming galaxies is a promising emission feature. We present CLOUDY photoionization model predictions for C iii] equivalent widths (EWs) and line ratios as a function of starburst age, metallicity, and ionization parameter. Our models include a range of C/O abundances, dust content, and gas density. We also examine the effects of varying the nebular geometry and optical depth. Only the stellar models that incorporate binary interaction effects reproduce the highest observed C iii] EWs. The spectral energy distributions from the binary stellar population models also generate observable C iii] over a longer timescale relative to single-star models. We show that diagnostics using C iii] and nebular He ii  λ 1640 can separate star-forming regions from shock-ionized gas. We also find that density-bounded systems should exhibit weaker C iii] EWs at a given ionization parameter, and C iii] EWs could, therefore, select candidate Lyman continuum-leaking systems. In almost all models, C iii] is the next strongest line at <2700 Å after Ly α , and C iii] reaches detectable levels for a wide range of conditions at low metallicity. C iii] may therefore serve as an important diagnostic for characterizing galaxies at z  > 6.

  2. PHOTOIONIZATION MODELS FOR THE SEMI-FORBIDDEN C iii] 1909 EMISSION IN STAR-FORMING GALAXIES

    International Nuclear Information System (INIS)

    Jaskot, A. E.; Ravindranath, S.

    2016-01-01

    The increasing neutrality of the intergalactic medium at z  > 6 suppresses Ly α emission, and spectroscopic confirmation of galaxy redshifts requires the detection of alternative ultraviolet lines. The strong [C iii]  λ 1907+C iii]  λ 1909 doublet frequently observed in low-metallicity, actively star-forming galaxies is a promising emission feature. We present CLOUDY photoionization model predictions for C iii] equivalent widths (EWs) and line ratios as a function of starburst age, metallicity, and ionization parameter. Our models include a range of C/O abundances, dust content, and gas density. We also examine the effects of varying the nebular geometry and optical depth. Only the stellar models that incorporate binary interaction effects reproduce the highest observed C iii] EWs. The spectral energy distributions from the binary stellar population models also generate observable C iii] over a longer timescale relative to single-star models. We show that diagnostics using C iii] and nebular He ii  λ 1640 can separate star-forming regions from shock-ionized gas. We also find that density-bounded systems should exhibit weaker C iii] EWs at a given ionization parameter, and C iii] EWs could, therefore, select candidate Lyman continuum-leaking systems. In almost all models, C iii] is the next strongest line at <2700 Å after Ly α , and C iii] reaches detectable levels for a wide range of conditions at low metallicity. C iii] may therefore serve as an important diagnostic for characterizing galaxies at z  > 6.

  3. Using primary murine intestinal enteroids to study dietary TAG absorption, lipoprotein synthesis, and the role of apoC-III in the intestine.

    Science.gov (United States)

    Jattan, Javeed; Rodia, Cayla; Li, Diana; Diakhate, Adama; Dong, Hongli; Bataille, Amy; Shroyer, Noah F; Kohan, Alison B

    2017-05-01

    Since its initial report in 2009, the intestinal enteroid culture system has been a powerful tool used to study stem cell biology and development in the gastrointestinal tract. However, a major question is whether enteroids retain intestinal function and physiology. There have been significant contributions describing ion transport physiology of human intestinal organoid cultures, as well as physiology of gastric organoids, but critical studies on dietary fat absorption and chylomicron synthesis in primary intestinal enteroids have not been undertaken. Here we report that primary murine enteroid cultures recapitulate in vivo intestinal lipoprotein synthesis and secretion, and reflect key aspects of the physiology of intact intestine in regard to dietary fat absorption. We also show that enteroids can be used to elucidate intestinal mechanisms behind CVD risk factors, including tissue-specific apolipoprotein functions. Using enteroids, we show that intestinal apoC-III overexpression results in the secretion of smaller, less dense chylomicron particles along with reduced triacylglycerol secretion from the intestine. This model significantly expands our ability to test how specific genes or genetic polymorphisms function in dietary fat absorption and the precise intestinal mechanisms that are critical in the etiology of metabolic disease. Copyright © 2017 by the American Society for Biochemistry and Molecular Biology, Inc.

  4. Effect of electronic and steric properties of 8-substituted quinolines in gold(III) complexes: Synthesis, electrochemistry, stability, interactions and antiproliferative studies.

    Science.gov (United States)

    Casado-Sánchez, Antonio; Martín-Santos, Cecilia; Padrón, José M; Mas-Ballesté, Rubén; Navarro-Ranninger, Carmen; Alemán, José; Cabrera, Silvia

    2017-09-01

    In this work the synthesis and characterization of new gold(III) complexes with quinoline ligands are described. These complexes contain different steric and electronic properties of the donor atom at 8-position of the quinoline in order to modulate their stability and their biological activity. Their redox potential, stability in organic and aqueous solvents, and their biological activity in a panel of six different human tumor cell lines are also presented. In addition, interaction studies of the complexes with model biological molecules (pBR322 and L-acetyl-N-cysteine) were carried out, suggesting that their main target are proteins. From these studies, we have found that the gold(III) complex with an N-tosyl-8-aminoquinoline ligand is the most active complex in all the tumor cell lines, including the cisplatin resistant T-47D and WiDr cell lines. Moreover, this complex showed to be the most stable compound in DMSO and saline solution, even after several hours. Copyright © 2017 Elsevier Inc. All rights reserved.

  5. Synthesis and characterization of Co(III) amidoamine complexes: influence of substituents of the ligand on catalytic cyclic carbonate synthesis from epoxide and carbon dioxide.

    Science.gov (United States)

    Ramidi, Punnamchandar; Gerasimchuk, Nikolay; Gartia, Yashraj; Felton, Charlette M; Ghosh, Anindya

    2013-09-28

    A series of amidoamine ligands (1) and their cobalt(III) complexes (2) were synthesized and characterized by various spectroscopic techniques including (1)H-NMR and X-ray crystallographic techniques. X-ray crystallography shows that one of the complexes, 2a, forms a chiral coordination polymer due to bridge formation with Li(+) associated with the complex, although the ligand is achiral. Complex 2 was employed for catalytic synthesis of cyclic carbonates from epoxides and carbon dioxide (CO2) in a solvent free condition. A strong influence of the substituents on the ligand 1 was revealed by the varied activity of complex 2. The presence of electron withdrawing groups such as chloro (2b) and nitro (2c) increases the Lewis acidity of the catalyst, which, in turn, enhances the catalytic activity of 2. An electron withdrawing group containing complexes (2b and 2c) showed exceptionally high catalytic activity with a turnover frequency (TOF) of 662 and 602 h(-1) respectively at 130 °C and 300 psig CO2 pressure. On the other hand, our studies indicate that a catalyst with an electron releasing group (2d) showed relatively lower activity with a TOF of 488 h(-1) under similar reaction conditions. Our results show that cobalt(iii) complexes follow the reactivity order of 2d < 2a < 2c < 2b.

  6. Predictive Mathematical Model for Polyhydroxybutyrate Synthesis in Escherichia coli

    OpenAIRE

    Dixon, Angela

    2011-01-01

    Polyhydroxybutyrate has been studied as a potential biodegradable replacement for petrochemical plastics. Polyhydroxybutyrate synthesis is not native to Escherichia coli, but the genes have successfully been inserted through plasmids. However, polyhydroxybutyrate production needs to be more cost-effective before it can be commercially produced. A mathematical model for polyhydroxybutyrate synthesis was developed to identify genes that could be altered to increase polyhydroxybutyrate productio...

  7. Synthesis and characterization of crystalline phosphates of plutonium(III) and plutonium(IV)

    International Nuclear Information System (INIS)

    Bamberger, C.E.; Haire, R.G.; Hellwege, H.E.; Begun, G.M.

    1984-01-01

    The formation of both PuPO 4 and PuP 2 O 7 from reactions of PuO 2 with (NH 4 ) 2 HPO 4 or BPO 4 was studied by X-ray diffraction and Raman spectroscopy. The oxidation of plutonium(III), in PuPO 4 , to plutonium(IV), in PuP 2 O 7 by air in the presence of BPO 4 and the thermal reduction of PuP 2 O 7 to PuPO 4 were demonstrated. In addition plutonium(III) trimetaphosphate Pu(PO 3 ) 3 was synthesized and characterized. Attempts to prepare plutonium(IV) orthophosphate, Pu 3 (PO 4 ) 4 , by high temperature reactions were unsuccessful; instead, mixtures of PuP 2 O 7 and a new phase identified tentatively as (PuO) 2 P 2 O 7 were obtained. (Auth.)

  8. Novel polymer anchored Cr(III) Schiff base complexes: Synthesis, characterization and antimicrobial properties

    Science.gov (United States)

    Selvi, Canan; Nartop, Dilek

    2012-09-01

    New polymer-bound Schiff bases and Cr(III) complexes have been synthesized by the reaction of 4-benzyloxybenzaldehyde, polymer-bound with 2-aminophenol, 2-amino-4-chlorophenol and 2-amino-4-methylphenol. The structure of polymeric-Schiff bases and their Cr(III) complexes have been characterized by elemental analyses, magnetic measurements, IR, UV-Vis, TG-DTA and 1H-NMR. All these compounds have also been investigated for antibacterial activity by the well-diffusion method against Staphylococcus aureus (RSKK-07035), Shigella dysenteria type 10 (RSKK 1036), Listeria monocytogenes 4b(ATCC 19115, Escherichia coli (ATCC 1230), Salmonella typhi H (NCTC 901.8394), Staphylococcus epidermis (ATCC 12228), Brucella abortus (RSKK-03026), Micrococcs luteus (ATCC 93419, Bacillus cereus sp., Pseudomonas putida sp. and for antifungal activity against Candida albicans (Y-1200-NIH).

  9. Synthesis and Structure of Titanium(III) Bis(decamethyltitanocene) Oxide

    Czech Academy of Sciences Publication Activity Database

    Pinkas, Jiří; Císařová, I.; Gyepes, Robert; Kubišta, Jiří; Horáček, Michal; Mach, Karel

    2013-01-01

    Roč. 32, č. 21 (2013), s. 6306-6314 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GAP207/12/2368; GA ČR GP203/09/P276 Institutional support: RVO:61388955 Keywords : BINUCLEAR DICYCLOPENTADIENYLTITANIUM(III) COMPLEXES * DICARBOXYLIC-ACID DIANIONS * X-RAY STRUCTURE Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.253, year: 2013

  10. Bis(maltolato)vanadium(III)-polypyridyl complexes: synthesis, characterization, DNA cleavage, and insulin mimetic activity.

    Science.gov (United States)

    Islam, Md Nazrul; Kumbhar, Anupa A; Kumbhar, Avinash S; Zeller, Matthias; Butcher, Raymond J; Dusane, Menakshi Bhat; Joshi, Bimba N

    2010-09-20

    Four vanadium(III) complexes of the general formula [V(maltol)(2)(N-N)]ClO(4), where N-N is 2,2'-bipyridine (bpy) (1); 1,10-phenanthroline (phen) (2); dipyrido[3,2-d:2',3'-f]quinoxaline (dpq) (3), and dipyrido[3,2-a:2',3'-c]phenazine (dppz) (4), have been synthesized and characterized by IR, UV-visible, NMR spectroscopies, and electrospray ionization mass spectra (ESI-MS). The complexes exhibit the typical (1)H NMR spectra for paramagnetic V(III) species. The structures of complexes 1, 2, and 3 were characterized by single crystal X-ray diffraction. All complexes are monomeric and cationic containing V(III) species ligated to one neutral polypyridyl ligand and two monoanionic bidentate maltolate ligands with a distorted octahedral geometry. The complexes show an irreversible redox peak around +0.80 V versus Ag/AgCl corresponding to one-electron oxidation of V(III) to V(IV). The time-resolved UV-visible spectral changes for the complexes during the electrolysis in acetonitrile solution at +1.0 V are consistent with one-electron oxidation of the complexes to yield the stable V(IV) species. All complexes cleave plasmid pBR322 DNA without the addition of any external agents. In vitro insulin mimetic activity against insulin responsive RIN 5f cells indicates that complex 1 has similar activity to insulin while the others have moderate insulin mimetic activity.

  11. A halogen-free synthesis of gold nanoparticles using gold(III) oxide

    Energy Technology Data Exchange (ETDEWEB)

    Sashuk, Volodymyr, E-mail: vsashuk@ichf.edu.pl; Rogaczewski, Konrad [Polish Academy of Sciences, Institute of Physical Chemistry (Poland)

    2016-09-15

    Gold nanoparticles are one of the most used nanomaterials. They are usually synthesized by the reduction of gold(III) chloride. However, the presence of halide ions in the reaction mixture is not always welcome. In some cases, these ions have detrimental influence on the morphology and structure of resulting nanoparticles. Here, we present a simple and halogen-free procedure to prepare gold nanoparticles by reduction of gold(III) oxide in neat oleylamine. The method provides the particles with an average size below 10 nm and dispersity of tens of percent. The process of nanoparticle formation was monitored using UV–Vis spectroscopy. The structure and chemical composition of the nanoparticles was determined by SEM, XPS and EDX. We also proposed the mechanism of reduction of gold(III) oxide based on MS, IR and NMR data. Importantly, the synthetic protocol is general and applicable for the preparation of other coinage metal nanoparticles from the corresponding metal oxides. For instance, we demonstrated that the absence of halogen enables efficient alloying of metals when preparing gold–silver bimetallic nanoparticles.

  12. A halogen-free synthesis of gold nanoparticles using gold(III) oxide

    International Nuclear Information System (INIS)

    Sashuk, Volodymyr; Rogaczewski, Konrad

    2016-01-01

    Gold nanoparticles are one of the most used nanomaterials. They are usually synthesized by the reduction of gold(III) chloride. However, the presence of halide ions in the reaction mixture is not always welcome. In some cases, these ions have detrimental influence on the morphology and structure of resulting nanoparticles. Here, we present a simple and halogen-free procedure to prepare gold nanoparticles by reduction of gold(III) oxide in neat oleylamine. The method provides the particles with an average size below 10 nm and dispersity of tens of percent. The process of nanoparticle formation was monitored using UV–Vis spectroscopy. The structure and chemical composition of the nanoparticles was determined by SEM, XPS and EDX. We also proposed the mechanism of reduction of gold(III) oxide based on MS, IR and NMR data. Importantly, the synthetic protocol is general and applicable for the preparation of other coinage metal nanoparticles from the corresponding metal oxides. For instance, we demonstrated that the absence of halogen enables efficient alloying of metals when preparing gold–silver bimetallic nanoparticles.

  13. Hydrothermal synthesis and crystal structure of a new lanthanum(III coordination polymer with fumaric acid

    Directory of Open Access Journals (Sweden)

    Hayet Anana

    2015-05-01

    Full Text Available The title compound, poly[diaquatris(μ4-but-2-enedioato(μ2-but-2-enedioic aciddilanthanum(III], [La2(C4H2O43(C4H4O4(H2O2]n, was synthesized by the reaction of lanthanum chloride pentahydrate with fumaric acid under hydrothermal conditions. The asymmetric unit comprises an LaIII cation, one and a half fumarate dianions (L2−, one a half-molecule of fumaric acid (H2L and one coordinated water molecule. Each LaIII cation has the same nine-coordinate environment and is surrounded by eight O atoms from seven distinct fumarate moieties, including one protonated fumarate unit and one water molecule in a distorted tricapped trigonal–prismatic environment. The LaO8(H2O polyhedra centres are edge-shared through three carboxylate bridges of the fumarate ligand, forming chains in three dimensions to construct the MOF. The crystal structure is stabilized by O—H...O hydrogen-bond interactions between the coordinated water molecule and the carboxylate O atoms, and also between oxygen atoms of fumaric acid

  14. Mononuclear ruthenium(III) complexes containing chelating thiosemicarbazones: Synthesis, characterization and catalytic property

    Science.gov (United States)

    Raja, N.; Ramesh, R.

    2010-02-01

    Mononuclear ruthenium(III) complexes of the type [RuX(EPh 3) 2(L)] (E = P or As; X = Cl or Br; L = dibasic terdentate dehydroacetic acid thiosemicarbazones) have been synthesized from the reaction of thiosemicarbazone ligands with ruthenium(III) precursors, [RuX 3(EPh 3) 3] (where E = P, X = Cl; E = As, X = Cl or Br) and [RuBr 3(PPh 3) 2(CH 3OH)] in benzene. The compositions of the complexes have been established by elemental analysis, magnetic susceptibility measurement, FT-IR, UV-vis and EPR spectral data. These complexes are paramagnetic and show intense d-d and charge transfer transitions in dichloromethane. The complexes show rhombic EPR spectra at LNT which are typical of low-spin distorted octahedral ruthenium(III) species. All the complexes are redox active and display an irreversible metal centered redox processes. Complex [RuCl(PPh 3) 2(DHA-PTSC)] ( 5) was used as catalyst for transfer hydrogenation of ketones in the presence of isopropanol/KOH and was found to be the active species.

  15. Synthesis and characterisation of the Fe(II-III) hydroxy-formate green rust

    International Nuclear Information System (INIS)

    Refait, P.; Abdelmoula, M.; Genin, J.-M. R.; Jeannin, M.

    2006-01-01

    A new methodology was envisioned in order to prepare green rust compounds build on organic anions that could intervene in microbiologically influenced corrosion processes of iron and steel. The formate ion was chosen as an example. The formation of rust was simulated by the oxidation of aqueous suspensions of Fe(OH) 2 precipitated from Fe(II) lactate and sodium hydroxide, in the presence of sodium formate to promote the formation of the corresponding green rust. The evolution of the precipitate with time was followed by transmission Moessbauer spectroscopy at 15 K. It was observed that the initial hydroxide was transformed into a new GR compound. Its spectrum is composed of three quadrupole doublets, D 1 (δ = 1.28 mm s -1 , Δ = 2.75 mm s -1 ) and D 2 (δ = 1.28 mm s -1 , Δ 2.48 mm s -1 ) that correspond to Fe(II) and D 3 (δ = 0.49 mm s -1 , Δ = 0.37 mm s -1 ) that corresponds to Fe(III). The relative area of D 3 , close to the proportion of Fe(III) in the GR, was found at 28.5 ± 1.5% (∼2/7). Raman spectroscopy confirmed that the intermediate compound was a Fe(II-III) hydroxy-formate, GR(HCOO - ).

  16. Correleation of the SAGE III on ISS Thermal Models in Thermal Desktop

    Science.gov (United States)

    Amundsen, Ruth M.; Davis, Warren T.; Liles, Kaitlin, A. K.; McLeod, Shawn C.

    2017-01-01

    The Stratospheric Aerosol and Gas Experiment III (SAGE III) instrument is the fifth in a series of instruments developed for monitoring aerosols and gaseous constituents in the stratosphere and troposphere. SAGE III was launched on February 19, 2017 and mounted to the International Space Station (ISS) to begin its three-year mission. A detailed thermal model of the SAGE III payload, which consists of multiple subsystems, has been developed in Thermal Desktop (TD). Correlation of the thermal model is important since the payload will be expected to survive a three-year mission on ISS under varying thermal environments. Three major thermal vacuum (TVAC) tests were completed during the development of the SAGE III Instrument Payload (IP); two subsystem-level tests and a payload-level test. Additionally, a characterization TVAC test was performed in order to verify performance of a system of heater plates that was designed to allow the IP to achieve the required temperatures during payload-level testing; model correlation was performed for this test configuration as well as those including the SAGE III flight hardware. This document presents the methods that were used to correlate the SAGE III models to TVAC at the subsystem and IP level, including the approach for modeling the parts of the payload in the thermal chamber, generating pre-test predictions, and making adjustments to the model to align predictions with temperatures observed during testing. Model correlation quality will be presented and discussed, and lessons learned during the correlation process will be shared.

  17. Synthesis and characterization of FeIII(μ-OH)ZnIIcomplexes: effects of a second coordination sphere and increase in the chelate ring size on the hydrolysis of a phosphate diester and DNA.

    Science.gov (United States)

    Silva, Graciela Aparecida Dos Santos; Amorim, André Luiz; Souza, Bernardo de; Gabriel, Philipe; Terenzi, Hernán; Nordlander, Ebbe; Neves, Ademir; Peralta, Rosely A

    2017-08-29

    The synthesis and characterization of three ligands and their respective heterobinuclear Fe III Zn II complexes were carried out, with the goal of mimicking the active site of purple acid phosphatases (PAPs). The ligand 2-hydroxy-3-(((2-hydroxy-5-methyl-3-(((2-(pyridin-2-yl)ethyl)(pyridin-2-ylmethyl)amino)methyl)benzyl)(pyridin-2ylmethyl)amino)methyl)-5-methylbenzaldehyde (H 2 L 2 ) was synthesized and its complex (Fe III Zn II L 2 ) was used as a basis for comparison with similar complexes previously published in the literature. Subsequent modifications were conducted in the aldehyde group, where 1,2-ethanediamine and 1,4-diaminobutane were used as side chain derivatives. The compounds Fe III Zn II L 2 (1), Fe III Zn II L 2 -et (2) and Fe III Zn II L 2 -but (3) were characterized by spectroscopic methods (infrared and UV-Vis) and ESI-MS spectrometry. Theoretical calculations were performed to provide insights into the complex structures with Fe III Zn II structures. The hydrolytic activity was analyzed both with the model substrate 2,4-BDNPP and with DNA catalyzed by complexes 1, 2 and 3.

  18. BSA-assisted synthesis of ultrasmall gallic acid–Fe(III) coordination polymer nanoparticles for cancer theranostics

    Science.gov (United States)

    Mu, Xueling; Yan, Chenglin; Tian, Qiwei; Lin, Jiaomin; Yang, Shiping

    2017-01-01

    Protein-related nanotheranostic agents hold great promise as tools to serve many clinical applications. Proteins such as BSA are used to regulate the synthesis of nondegradable inorganic nanoparticles (NPs). To fully employ the potential of such proteins, a new type of biosafe nanotheranostic agent must be designed to optimize BSA as a biomineralization agent. Here, a straightforward BSA-assisted biomineralization method was developed to prepare gallic acid (GA)–Fe(III) coordination polymer NPs. BSA-coated GA-Fe (GA-Fe@BSA) NPs were ultrasmall (3.5 nm) and showed good biocompatibility, a lower r2:r1 ratio (1.06), and strong absorption in the visible near-infrared region. T1-weighted magnetic resonance imaging of tumor-bearing mice before and after intratumoral injection with GA-Fe@BSA NPs definitively demonstrated positive change. In a subsequent in vivo study, antitumor activity was precipitated by intratumoral injection of GA-Fe@BSA NPs combined with laser treatment, suggesting excellent outcomes with this treatment method. These results describe a successful protocol in which BSA regulated the synthesis of benign organic polymer NPs. GA-Fe@BSA NPs have the potential to be ideal agents to be used in clinical theranostic nanoplatforms. PMID:29042770

  19. BSA-assisted synthesis of ultrasmall gallic acid-Fe(III) coordination polymer nanoparticles for cancer theranostics.

    Science.gov (United States)

    Mu, Xueling; Yan, Chenglin; Tian, Qiwei; Lin, Jiaomin; Yang, Shiping

    2017-01-01

    Protein-related nanotheranostic agents hold great promise as tools to serve many clinical applications. Proteins such as BSA are used to regulate the synthesis of nondegradable inorganic nanoparticles (NPs). To fully employ the potential of such proteins, a new type of biosafe nanotheranostic agent must be designed to optimize BSA as a biomineralization agent. Here, a straightforward BSA-assisted biomineralization method was developed to prepare gallic acid (GA)-Fe(III) coordination polymer NPs. BSA-coated GA-Fe (GA-Fe@BSA) NPs were ultrasmall (3.5 nm) and showed good biocompatibility, a lower r 2 : r 1 ratio (1.06), and strong absorption in the visible near-infrared region. T 1 -weighted magnetic resonance imaging of tumor-bearing mice before and after intratumoral injection with GA-Fe@BSA NPs definitively demonstrated positive change. In a subsequent in vivo study, antitumor activity was precipitated by intratumoral injection of GA-Fe@BSA NPs combined with laser treatment, suggesting excellent outcomes with this treatment method. These results describe a successful protocol in which BSA regulated the synthesis of benign organic polymer NPs. GA-Fe@BSA NPs have the potential to be ideal agents to be used in clinical theranostic nanoplatforms.

  20. Synthesis of 2,3-Benzodiazepines via Rh(III)-Catalyzed C-H Functionalization of N-Boc Hydrazones with Diazoketoesters.

    Science.gov (United States)

    Wang, Jie; Wang, Lili; Guo, Shan; Zha, Shanke; Zhu, Jin

    2017-07-07

    An efficient Rh(III)-catalyzed C-H activation protocol has been developed for the synthesis of 2,3-benzodiazepines with use of N-Boc hydrazones and diazoketoesters as substrates. The reaction features retention of the C═N and N-N bonds and selective cleavage of the N-Boc moiety.

  1. Security giving in surrogacy motherhood process as a caring model for commissioning mothers: A theory synthesis.

    Science.gov (United States)

    Zandi, Mitra; Vanaki, Zohreh; Shiva, Marziyeh; Mohammadi, Eesa; Bagheri-Lankarani, Narges

    2016-07-01

    Despite the increasing use of surrogacy, there are no caring theories/models that serve as the basis for nursing care to surrogacy commissioning mothers. This study has designed a model for caring of surrogacy commissioning mothers in 2013. The theory synthesis of Walker and Avant's strategies of theory construction (2011) was used to design a caring model/theory. The theory synthesis includes three stages: (i) selection of focal concept (the concept of "security giving in motherhood" was selected); (ii) review of studies in order to identify factors related to focal concept relevant studies (42 articles and 13 books) were reviewed, statements and concepts related to focal concept were then extracted and classified, and their relations were specified; and (iii) organization of concepts and statements within a relevant general and effective manifestation of the phenomenon under study which led to developing of a model. In this caring model/theory, entitled "security giving in surrogacy motherhood", nurses roles were conceptualized within the conceptual framework that includes three main roles: (i) coordination; (ii) participation; and (iii) security giving (physical, emotional, and legal support; empowerment; presence; relationship management between both parties and advocacy). Training surrogacy specialist nurses and establishment of surrogacy care centers are important factors for implementation of the model. This model could help to provided better caring for surrogacy clients, especially for commissioning mothers. © 2016 Japan Academy of Nursing Science.

  2. Synthesis, structural, and spectroscopic characterization and reactivities of mononuclear cobalt(III)-peroxo complexes.

    Science.gov (United States)

    Cho, Jaeheung; Sarangi, Ritimukta; Kang, Hye Yeon; Lee, Jung Yoon; Kubo, Minoru; Ogura, Takashi; Solomon, Edward I; Nam, Wonwoo

    2010-12-01

    Metal-dioxygen adducts are key intermediates detected in the catalytic cycles of dioxygen activation by metalloenzymes and biomimetic compounds. In this study, mononuclear cobalt(III)-peroxo complexes bearing tetraazamacrocyclic ligands, [Co(12-TMC)(O(2))](+) and [Co(13-TMC)(O(2))](+), were synthesized by reacting [Co(12-TMC)(CH(3)CN)](2+) and [Co(13-TMC)(CH(3)CN)](2+), respectively, with H(2)O(2) in the presence of triethylamine. The mononuclear cobalt(III)-peroxo intermediates were isolated and characterized by various spectroscopic techniques and X-ray crystallography, and the structural and spectroscopic characterization demonstrated unambiguously that the peroxo ligand is bound in a side-on η(2) fashion. The O-O bond stretching frequency of [Co(12-TMC)(O(2))](+) and [Co(13-TMC)(O(2))](+) was determined to be 902 cm(-1) by resonance Raman spectroscopy. The structural properties of the CoO(2) core in both complexes are nearly identical; the O-O bond distances of [Co(12-TMC)(O(2))](+) and [Co(13-TMC)(O(2))](+) were 1.4389(17) Å and 1.438(6) Å, respectively. The cobalt(III)-peroxo complexes showed reactivities in the oxidation of aldehydes and O(2)-transfer reactions. In the aldehyde oxidation reactions, the nucleophilic reactivity of the cobalt-peroxo complexes was significantly dependent on the ring size of the macrocyclic ligands, with the reactivity of [Co(13-TMC)(O(2))](+) > [Co(12-TMC)(O(2))](+). In the O(2)-transfer reactions, the cobalt(III)-peroxo complexes transferred the bound peroxo group to a manganese(II) complex, affording the corresponding cobalt(II) and manganese(III)-peroxo complexes. The reactivity of the cobalt-peroxo complexes in O(2)-transfer was also significantly dependent on the ring size of tetraazamacrocycles, and the reactivity order in the O(2)-transfer reactions was the same as that observed in the aldehyde oxidation reactions.

  3. Polypyrrole–titanium(IV) doped iron(III) oxide nanocomposites: Synthesis, characterization with tunable electrical and electrochemical properties

    International Nuclear Information System (INIS)

    Nandi, Debabrata; Ghosh, Arup Kumar; Gupta, Kaushik; De, Amitabha; Sen, Pintu; Duttachowdhury, Ankan; Ghosh, Uday Chand

    2012-01-01

    Highlights: ► Synthesis and characterization of polymer nanocomposite based on titanium doped iron(III) oxide. ► Electrical conductivity increased 100 times in composite with respect to polymer. ► Electrochemical capacitance of polymer composites increased with nanooxide content. ► Thermal stability of the polymer enhanced with nano oxide content. -- Abstract: Titanium(IV)-doped synthetic nanostructured iron(III) oxide (NITO) and polypyrrole (PPy) nanocomposites was fabricated by in situ polymerization using FeCl 3 as initiator. The polymer nanocomposites (PNCs) and pure NITO were characterized by X-ray diffraction, Föurier transform infrared spectroscopy, scanning electron microscopy, electron dispersive X-ray spectroscopy, transmission electron microscopy, etc. Thermo gravimetric and differential thermal analyses showed the enhancement of thermal stability of PNCs than the pure polymer. Electrical conductivity of the PNCs had increased significantly from 0.793 × 10 −2 S/cm to 0.450 S/cm with respect to the PPy, and that had been explained by 3-dimensional variable range hopping (VRH) conduction mechanisms. In addition, the specific capacitance of PNCs had increased from 147 F/g to 176 F/g with increasing NITO content than that of pure NITO (26 F/g), presumably due to the growing of mesoporous structure with increasing NITO content in PNCs which reduced the charge transfer resistance significantly.

  4. Phosphonoxins III: synthesis of α-aminophosphonate analogs of antifungal polyoxins with anti-Giardia activity.

    Science.gov (United States)

    Staake, Michael; Chauhan, Jay; Zhou, Ding; Shanker, Aaron; De Chatterjee, Atasi; Das, Siddhartha; Patterson, Steven E

    2010-10-15

    A synthesis of α-aminophosphonate analogs of polyoxins, termed phosphonoxin C1, C2, and C3, has been achieved. The key step was the addition of lithium dimethyl phosphite to the aldehyde of a protected threose derivative. α-Hydroxyphosphonate analogs C4 and C5 were also obtained by taking advantage of an unprecedented conversion of an azide to hydroxyl during treatment with hydrogen on palladium on carbon. The resulting phosphonoxin C5 inhibited the growth of an intestinal protozoan, Giardia lamblia, at low micromolar concentration.

  5. Phosphonoxins III: Synthesis of α-Aminophosphonate Analogs of Antifungal Polyoxins with Anti-Giardia activity

    Science.gov (United States)

    Staake, Michael; Chauhan, Jay; Zhou, Ding; Shanker, Aaron; De Chatterjee, Atasi; Das, Siddhartha; Patterson, Steven E.

    2010-01-01

    A synthesis of α-aminophosphonate analogs of polyoxins, termed phosphonoxin C1, C2 and C3, has been achieved. The key step was the addition of lithium dimethyl phosphite to the aldehyde of a protected threose derivative. α-Hydroxyphosphonate analogs C4 and C5 were also obtained by taking advantage of an unprecedented conversion of an azide to hydroxyl during treatment with hydrogen on palladium on carbon. The resulting phosphonoxin C5 inhibited the growth of an intestinal protozoan, Giardia lamblia, at low micromolar concentration. PMID:20857975

  6. Synthesis of hydrosoluble cryptophanes, designed to encapsulate xenon, and of hemi-cryptophanes functionalized to complex lanthanide (III) ions, with the intention to apply them in medical imaging

    International Nuclear Information System (INIS)

    Godart, Estelle

    2017-01-01

    This book details all the research work that has been done during three years of Ph-D. After a chapter dedicated to the general principles of supramolecular chemistry, and some of its applications, we focalize on the use of cage-shapes molecules (cryptophanes and hemi-cryptophanes) in order to build probes for biological imaging. We successively mention the way toward the synthesis of a hemi-cryptophane able to complex Gadolinium(III), to use it it as a proton-MRI contrast agent, then toward the elaboration of hydrosoluble cryptophanes adapted to 129 Xe NMR and MRI. This PhD manuscript ends with the synthesis of a new hemi-cryptophane functionalized to form complexes with Terbium(III) and Europium(III), whose fluorescence properties are promising. (author)

  7. Synthesis, structural characterization and photoluminescence properties of a novel La(III) complex

    Science.gov (United States)

    Köse, Muhammet; Ceyhan, Gökhan; Atcı, Emine; McKee, Vickie; Tümer, Mehmet

    2015-05-01

    In this study, a novel La(III) complex [La(H2L)2(NO3)3(MeOH)] of a Schiff base ligand was synthesized and characterized by spectroscopic and analytical methods. Single crystals of the complex suitable for X-ray diffraction study were obtained by slow diffusion of diethyl ether into a MeOH solution of the complex which was found to crystallise as [La(H2L)2(NO3)3(MeOH)]ṡ2MeOHṡH2O. The structure was solved in monoclinic crystal system, P21/n space group with unit cell parameters a = 10.5641(11), b = 12.6661(16), c = 16.0022(17) Å, α = 67.364(2), β = 83.794(2)°, γ = 70.541(2)°, V = 1862.9(4) Å3 and Z = 2 with R final value of 0.526. In the complex, the La(III) ion is ten-coordinated by O atoms, five of which come from three nitrate ions, four from the two Schiff base ligands and one from MeOH oxygen atom. The Schiff base ligands in the structure are in a zwitter ion form with the phenolic H transferred to the imine N atom. Thermal properties of the La(III) complex were examined by thermogravimetric analysis and the complex was found to be thermally stable up to 310 °C. The Schiff base ligand and its La(II) complex were screened for their in vitro antimicrobial activity against Bacillus megaterium, Staphylococcus aureus, Bacillus subtilis, Micrococcus luteus (Gram positive bacteria), Klebsiella pneumonia, Escherichia coli, Enterobacter aerogenes, Pseudomonas aeruginosa (Gram negative bacteria), Candida albicans,Yarrowia lipolytica (fungus) and Saccharomyces cerevisiae (yeast). The complex shows more antimicrobial activity than the free ligand.

  8. Synthesis, analysis and radiolysis of the cobalt III 8 hydroxyquinolinate complex

    International Nuclear Information System (INIS)

    Mestnik, S.A.C.; Silva, C.P.G. da.

    1981-11-01

    The cobalt III 8-hidroxyquinolinate complex was syntetized from a solution of cobalt II. The compound was analysed by IR absorption spectroscopy, elemental analysis and by the determination of number of ligands. The radiolytic degradation was verified by spectrophotometry after submitting samples of 10 - 3 M complex in ethanolic solution to different doses of gamma radiation from a 60 Co source. The change of maximum absorbance of the complex with different doses of gamma radiation and its UV-VIS absorption spectra are presented. The complex in the solid state was also irradiated with 6,9 Mrad of gamma radiation but it didn't present degradation. (Author) [pt

  9. Synthesis and Characterization of Novel Ruthenium(III) Complexes with Histamine

    Science.gov (United States)

    Kljun, Jakob; Petriček, Saša; Žigon, Dušan; Hudej, Rosana; Miklavčič, Damijan; Turel, Iztok

    2010-01-01

    Novel ruthenium(III) complexes with histamine [RuCl4(dmso-S)(histamineH)] · H2O (1a) and [RuCl4(dmso-S)(histamineH)] (1b) have been prepared and characterized by X-ray structure analysis. Their crystal structures are similar and show a protonated amino group on the side chain of the ligand which is not very common for a simple heterocyclic derivative such as histamine. Biological assays to test the cytotoxicity of the compound 1b combined with electroporation were performed to determine its potential for future medical applications in cancer treatment. PMID:20631838

  10. Direct Electrochemical Synthesis of Bismuth(III Phenoxides and their Coordination Compounds

    Directory of Open Access Journals (Sweden)

    Harpreet Kaur

    2012-01-01

    Full Text Available Bismuth(III phenoxides have been synthesized by electrochemical reactions of 1-naphthol, 2-naphthol, 4-aminophenol, 2-nitrophenol, 4-nitrophenol, 2-hydroxybenzoic acid, p-cresol, phenol, resorcinol, 2-tert-butylphenol and 2-tert-butyl-4-methoxyphenol at sacrificial bismuth anode and inert platinum cathode using tetrabutylammonium chloride as supporting electrolyte. The coordination compounds of these phenols with 1, 10-phenanthroline and 2, 2ʼ-bipyridyl have also been synthesized electrochemically. The solid products separated in the anode compartment have been isolated and characterized by elemental analysis and infrared spectral studies. Current efficiencies of these reactions are quite high.

  11. Unexpected synthesis of cinnamaldehyde-dimedone adduct using samarium (III) chloride

    Science.gov (United States)

    Cahyana, A. H.; Nadila, A.; Ardiansah, B.

    2017-07-01

    In the present work, 1,8-dioxooctahydroxanthene cannot be obtained from the reaction between cinnamaldehyde and dimedone (ratio 1:2) using samarium(III) chloride as a Lewis acid catalyst. The unexpected product formed is 5,5-dimethyl-2-(3-phenylallylidene)cyclohexane-1,3-dione as a result of 1:1 adduct. The product is obtained in a low to good yield and the optimum protocol can be achieved by running the reaction using 10% mol SmCl3 in water at room temperature for 2 h. This product is preliminary screened for its radical scavenging test with moderate activity.

  12. Functionalized cyclopentadienyl rhodium(III) bipyridine complexes: synthesis, characterization, and catalytic application in hydrogenation of ketones.

    Science.gov (United States)

    Wang, Wan-Hui; Suna, Yuki; Himeda, Yuichiro; Muckerman, James T; Fujita, Etsuko

    2013-07-14

    A series of highly functionalized cyclopentadienyl rhodium(III) complexes, [Cp'Rh(bpy)Br](ClO4) (Cp' = substituted cyclopentadienyl), was synthesized from various multi-substituted cyclopentadienes (Cp'H). [Rh(cod)Cl]2 and Cp'H were firstly converted to [Cp'Rh(cod)] complexes, which were then treated with Br2 to give the rhodium(III) dibromides [Cp'RhBr2]2. The novel complexes [Cp'Rh(bpy)Br](ClO4) were obtained readily by the reaction of 2,2'-bipyridine with [Cp'RhBr2]2. These rhodium complexes [Cp'Rh(bpy)Br](ClO4) were fully characterized and utilized in the hydrogenation of cyclohexanone and acetophenone with generally high yields, but they did not exhibit the same reactivity trends for the two substrate ketones. The different activity of these complexes for the different substrates may be due to the influence of the substituents on the Cp' rings.

  13. Luminescent chiral ionic Ir(III) complexes: Synthesis and photophysical properties

    Energy Technology Data Exchange (ETDEWEB)

    Ricciardi, Loredana, E-mail: loredana.ricciardi@unical.it [CNR NANOTEC-Istituto di Nanotecnologia U.O.S. Cosenza, 87036 Arcavacata di Rende (CS) (Italy); La Deda, Massimo; Ionescu, Andreea; Godbert, Nicolas; Aiello, Iolinda; Ghedini, Mauro [MAT-INLAB (Laboratorio di Materiali Molecolari Inorganici), LASCAMM and CR INSTM, Unità INSTM della Calabria, Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, 87036 Arcavacata di Rende (CS) (Italy); Fusè, Marco, E-mail: marco.fuse@unimi.it [Dipartimento di Scienze Farmaceutiche, Università di Milano, Via Golgi 19, 20133 Milano (Italy); Rimoldi, Isabella; Cesarotti, Edoardo [Dipartimento di Scienze Farmaceutiche, Università di Milano, Via Golgi 19, 20133 Milano (Italy)

    2016-02-15

    Three homologous series of luminescent octahedral ionic Ir(III) complexes (1–12) with a dual stereogenic center of general formula {sup Δ,Λ} {sup (R,S)}[(ppy){sub 2}Ir(R-campy)]X, where ppy=2-phenylpyridine, R-campy=2-methyl-5,6,7,8-tetrahydroquinolin-8-amine (Me-campy) or 8-amino-5,6,7,8-tetrahydroquinolines (H-campy) and as counterions X{sup −}=Cl{sup −} or CH{sub 3}COO{sup −} have been synthesized and characterized. The NMR characterization of each complex highlighted the diastereoisomeric purity and the absolute configuration has been confirmed by Electronic Circular Dichroism spectroscopy. The absorption and the luminescence properties of the compounds in solution and in solid state have been investigated by UV–vis, steady-state emission and time-correlated single-photon counting spectroscopy. The obtained results from the 12 compounds highlight the difficult to correlate photophysical properties in solution to the stereochemistry, while excited states decay studies of the solid state samples indicate a correlation between photophysics and packing mode which is affected by the different stereochemistry. - Highlights: • Luminescent chiral ionic Ir(III) complexes have been synthesized and characterized. • Presence in the same structure of two stereogenic centers. • Use of camphorsulfonate as resolving anion to obtain enantiomerically pure samples. • Stereoisomers produce aggregates with different emitting properties. • Lifetimes from solid samples show the presence of AIPE.

  14. Molecular iron(III) phosphonates: synthesis, structure, magnetism, and Mössbauer studies.

    Science.gov (United States)

    Goura, Joydeb; Bag, Prasenjit; Mereacre, Valeriu; Powell, Annie K; Chandrasekhar, Vadapalli

    2014-08-04

    The reaction of Fe(ClO4)2·6H2O with t-BuPO3H2 or Cl3CPO3H2 in the presence of an ancillary pyrazole phenolate as a coligand, H2phpzH [H2phpzH = 3(5)-(2-hydroxyphenyl)pyrazole], afforded tetra- and pentanuclear Fe(III) phosphonate complexes [Fe4(t-BuPO3)4(HphpzH)4]·5CH3CN·5CH2Cl2 (1) and [HNEt3]2[Fe5(μ3-O)(μ-OH)2 (Cl3CPO3)3(HphpzH)5(μ-phpzH]·3CH3CN·2H2O (2). Single-crystal X-ray structural analysis reveals that 1 possesses a cubic double-4-ring (D4R) core similar to what is found in zeolites. The molecular structure of 2 reveals it to be pentanuclear. It crystallizes in the chiral P1 space group. Magnetic studies on 1 and 2 have also been carried out, which reveal that the bridging phosphonate ligands mediate weak antiferromagnetic interactions between the Fe(III) ions. Magnetization dynamics of 1 and 2 have been corroborated by a Mössbauer spectroscopy analysis.

  15. Synthesis, characterization and antibacterial studies of ruthenium(III) complexes derived from chitosan schiff base.

    Science.gov (United States)

    Vadivel, T; Dhamodaran, M

    2016-09-01

    Chitosan can be modified chemically by condensation reaction of deacetylated chitosan with aldehyde in homogeneous phase. This condensation is carried by primary amine (NH2) with aldehyde (CHO) to form corresponding schiff base. The chitosan biopolymer schiff base derivatives are synthesized with substituted aldehydes namely 4-hydroxy-3-methoxy benzaldehyde, 2-hydroxy benzaldehyde, and 2-hydroxy-3-methoxy benzaldehyde, becomes a complexing agent or ligand. The Ruthenium(III) complexes were obtained by complexation of Ruthenium with schiff base ligands and this product exhibits as an excellent solubility and more biocompatibility. The novel series of schiff base Ruthenium(III) complexes are characterized by Elemental analysis, FT-IR spectroscopy, and Thermo-gravimetric analysis (TGA). The synthesized complexes have been subjected to antibacterial study. The antibacterial results indicated that the antibacterial activity of the complexes were more effective against Gram positive and Gram negative pathogenic bacteria. These findings are giving suitable support for developing new antibacterial agent and expand our scope for applications. Copyright © 2015 Elsevier B.V. All rights reserved.

  16. Comparative Studies of Population Synthesis Models in the ...

    Indian Academy of Sciences (India)

    Comparative Studies of Population Synthesis Models in the Framework of Modified Strömgren Filters ... The study conveys a good agreement of GALEV models with modified Strömgren colours but with poor UV model predictions and observed globular cluster data, while the spectroscopic models perform badly because of ...

  17. Synthesis, Physicochemical Properties, and Antimicrobial Studies of Iron (III Complexes of Ciprofloxacin, Cloxacillin, and Amoxicillin

    Directory of Open Access Journals (Sweden)

    Fabian I. Eze

    2014-01-01

    Full Text Available Iron (III complexes of ciprofloxacin, amoxicillin, and cloxacillin were synthesized and their aqueous solubility profiles, relative stabilities, and antimicrobial properties were evaluated. The complexes showed improved aqueous solubility when compared to the corresponding ligands. Relative thermal and acid stabilities were determined spectrophotometrically and the results showed that the complexes have enhanced thermal and acid stabilities when compared to the pure ligands. Antimicrobial studies showed that the complexes have decreased activities against most of the tested microorganisms. Ciprofloxacin complex, however, showed almost the same activity as the corresponding ligand. Job’s method of continuous variation suggested 1 : 2 metals to ligand stoichiometry for ciprofloxacin complex but 1 : 1 for cloxacillin complex.

  18. Synthesis, structural characterization and biological properties of phosphorescent iridium(III) complexes.

    Science.gov (United States)

    Bhat, Satish S; Shivalingegowda, Naveen; Revankar, Vidyanand K; Lokanath, N K; Kugaji, Manohar S; Kumbar, Vijay; Bhat, Kishore

    2017-12-01

    Two phosphorescent cyclometalated iridium(III)-triptycenyl-1,10-phenanthroline complexes [Ir(ppy) 2 (tpt-phen)] + (1) and [Ir(bhq) 2 (tpt-phen)] + (2) {ppy=2-phenylpyridine, bhq=Benzo[h]quinoline, tpt-phen=triptycenyl-1,10-phenanthroline} have been synthesized and structurally characterized. The structure of complex 2 has been studied by single crystal X-ray crystallography. The photophysical properties of complexes in a different solvent have also been investigated. The binding of complexes to the double stranded calf thymus (CT-DNA) has been investigated by spectroscopic techniques. These complexes condense originally circular plasmid DNA into particulate structures. The DNA-condensation induced by these complexes have been investigated by electrophoretic mobilty shift assay, dynamic light scattering, and fluorescence microscopy. Furthermore, the cytotoxicity of these complexes towards HeLa cells have been studied and their cellular localisation properties have been investigated by fluorescence microscopy. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Controllable synthesis, crystal structure and magnetic properties of Monomer-Dimer Cocrystallized MnIII Salen-type composite material

    Science.gov (United States)

    Wu, Qiong; Wu, Wei; Wu, Yongmei; Li, Weili; Qiao, Yongfeng; Wang, Ying; Wang, Baoling

    2018-04-01

    By the reaction of manganese-Schiff-base complexes with penta-anionic Anderson heteropolyanion, a new supramolecular architecture [Mn2(Salen)2(H2O)2][Mn(Salen)(H2O)2]2Na[IMo6O24]·8H2O (1) (salen = N,N‧-ethylene-bis (salicylideneiminate) has been isolated. Compound 1 was characterized by the single-crystal X-ray diffraction, elemental, IR and thermal gravimetric analyses. Structural analysis reveals that the unit cell simultaneously contains MnIII-Salen dimer and monomer cation fragments, for which the Anderson-type polyanions serve as counter anions. In the packing arrangement, all the MnIII dimers are well separated by polyoxometalate units and form tertiary structure together with MnIII monomers. Interestingly, different from the previous work, in the exact same reaction conditions, we are able to template MnIII-Salen complexes into different configurations by varying the charge state of polyanions. Besides, the magnetic properties of 1 were also examined by using both dc and ac magnetic field of the superconducting quantum interference devices. Most importantly, our fitting of the experimental data to a Heisenberg-type spin model shows that there exists a ferromagnetic exchange interaction ∼5 K between the spins (S = 2) on MnIII in the dimer, while antiferromagnetic ones exist among monomers and dimer (∼2 K). This meta-magnetic state could induce a slight spin frustration at low temperature, which would in turn affect the magnetic behavior. In addition, our ac field measurement of the susceptibilities suggests a typical signature for a single-molecule magnet.

  20. Modeling ecological and economic systems with STELLA : Part III

    NARCIS (Netherlands)

    Costanza, Robert; Voinov, Alexey

    2001-01-01

    This special issue contains a group of eight modeling studies covering a range of ecological and economic systems and problems. The models were all developed using Stella®, an icon-based software package specifically designed for dynamic systems modeling. Models included in the special issue were

  1. SYNTHESIS OF POLYEUGENYL OXYACETIC ACID AS A CARRIER TO SEPARATE HEAVY METAL ION Fe (III, Cr(III, Cu(II, Ni(II, Co(II, AND Pb(II THAT USING SOLVENT EXTRACTION METHOD

    Directory of Open Access Journals (Sweden)

    La Harimu

    2010-06-01

    Full Text Available Polyeugenyl oxyacetic acid has been synthesized from polyeugenol and chloroacetic acid and applied to separate metal Fe(III, Cr(III, Cu(II, Ni(II, Co(II, and Pb(II using solvent extraction method. pH effect, polyeugenyl oxyacetic acid ion carrier concentration, extraction time, and metal concentration optimized to gain optimum condition. The result of experiment indicated that polyeugenyl oxyacetic acid resulted the yellowed brown synthesis with melting point 125 °C and yield 68.9%. The Characterization of spectroscopy IR attributed by absorption to the area 1735,8 cm -1 as carbonyl extend vibration (C=O acid and 1H-NMR that was attributed by chemical shift at 4.6 ppm as carboxy proton (CH2-C=0. The metal separation optimum condition gained pH 3-6 for ion Fe(III, pH 5 for ion Cr(III, Ni(II, and Co(II and pH 6 for ion Cu(II, and Pb(II. Optimum carrier concentraction 5 mL, 10 mL, and 15 mL for ion Fe(III, and ion Cr(III, Ni(II, Co(II, and ion Cu(II, Pb(II respectively. Extraction time 2.5 h for ion Fe(III, 20 h for ion Cr(III, and 36 h for ion Cu(II, Pb(II, Ni(II, and Co(II. Metal concentration that would extracted correctly (0.75-5 x 10-4 M for ion Fe(III, (0.75-2.5 x 10-4 M for ion Cr(III, Ni(II, and Co(II and (0.75-1 x 10-4 M for ion Cu(II and Pb(II. The best polyeugenil oxyacetic acid response to separate ion Fe(III than other ions with selectivity order Fe(III> Cr(III> Cu(II> Pb(II> Ni(II> Co(II.   Keywords: polyeugenil oxyacetic acid, pH, extraction time, metal concentraction, solvent extraction

  2. Inert and stable erbium(III)-cored complexes based on metalloporphyrins bearing aryl-ether dendron for optical amplification: synthesis and emission enhancement

    International Nuclear Information System (INIS)

    Oh, Jae Buem; Kim, Yong Hee; Nah, Min Kook; Kim, Hwan Kyu

    2005-01-01

    We have developed novel inert and stable erbium (Er)(III)-cored complexes based on metalloporphyrins for optical amplification. The functionalized metalloporphyrin ligands have been designed and synthesized to provide enough coordination sites for the formation of inert and stable 9-coordinated Er(III)-cored complexes. Er 3+ ions were encapsulated by the metalloporphyrin ligands, such as Zn(II)- and Pt(II)-porphyrins. The near-infrared (IR) emission intensity of Er 3+ ion is much stronger in the Er(III)-cored complex based on Pt(II)-porphyrin than Er(III)-cored complex based on Zn(II)-porphyrin. Furthermore, we have incorporated a G2-aryl-ether functionalized dendron into the Er(III)-cored complex, yielding an Er(III)-cored dendrimer complex bearing the Pt(II)-porphyrin. The Er(III)-cored dendrimer complex shows the stronger near-IR emission intensity than the corresponding complex based on Pt(II)-porphyrin by seven times in solid state. The lifetimes of the emission band of Pt(II)-porphyrin ligands in the visible region were found to be 30 and 40 μs for the Er(III)-cored complex and the Er(III)-cored dendrimer complex based on Pt(II)-porphyrin in deoxygenated THF solution samples, respectively. Also, in both cases, the sensitized luminescence intensity is increased in deoxygenated solution. Therefore, it indicates that the energy transfer from the metalloporphyrins to Er 3+ ions takes places through the triplet state. In this paper, the synthesis and photophysical properties of novel Er(III)-cored complexes based on metalloporphyrins and Er(III)-cored dendrimer complex based on metalloporphyrin will be discussed

  3. Spectroscopic investigations on the complexation of Cm(III) and Eu(III) with organic model ligands and their binding mode in human urine (in vitro)

    International Nuclear Information System (INIS)

    Heller, Anne

    2011-01-01

    In case of incorporation, trivalent actinides (An(III)) and lanthanides (Ln(III)) pose a serious health risk to humans. An(III) are artificial, highly radioactive elements which are mainly produced during the nuclear fuel cycle in nuclear power plants. Via hazardous accidents or nonprofessional storage of radioactive waste, they can be released in the environment and enter the human food chain. In contrast, Ln(III) are nonradioactive, naturally occurring elements with multiple applications in technique and medicine. Consequently it is possible that humans get in contact and incorporate both, An(III) and Ln(III). Therefore, it is of particular importance to elucidate the behaviour of these elements in the human body. While macroscopic processes such as distribution, accumulation and excretion are studied quite well, knowledge about the chemical binding form (speciation) of An(III) and Ln(III) in various body fluids is still sparse. In the present work, for the first time, the speciation of Cm(III) and Eu(III) in natural human urine (in vitro) has been investigated spectroscopically and the formed complex identified. For this purpose, also basic investigations on the complex formation of Cm(III) and Eu(III) in synthetic model urine as well as with the urinary relevant, organic model ligands urea, alanine, phenylalanine, threonine and citrate have been performed and the previously unknown complex stability constants determined. Finally, all experimental results were compared to literature data and predictions calculated by thermodynamic modelling. Since both, Cm(III) and Eu(III), exhibit unique luminescence properties, particularly the suitability of time-resolved laser-induced fluorescence spectroscopy (TRLFS) could be demonstrated as a method to investigate these metal ions in untreated, complex biofluids. The results of this work provide new scientific findings on the biochemical reactions of An(III) and Ln(III) in human body fluids on a molecular scale and

  4. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    International Nuclear Information System (INIS)

    Koo, Bon Kweon

    2013-01-01

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN) 2 - as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes

  5. Regulation of mammalian autophagy by class II and III PI 3-kinases through PI3P synthesis.

    Science.gov (United States)

    Devereaux, Kelly; Dall'Armi, Claudia; Alcazar-Roman, Abel; Ogasawara, Yuta; Zhou, Xiang; Wang, Fan; Yamamoto, Akitsugu; De Camilli, Pietro; Di Paolo, Gilbert

    2013-01-01

    Synthesis of phosphatidylinositol-3-phosphate (PI3P) by Vps34, a class III phosphatidylinositol 3-kinase (PI3K), is critical for the initial steps of autophagosome (AP) biogenesis. Although Vps34 is the sole source of PI3P in budding yeast, mammalian cells can produce PI3P through alternate pathways, including direct synthesis by the class II PI3Ks; however, the physiological relevance of these alternate pathways in the context of autophagy is unknown. Here we generated Vps34 knockout mouse embryonic fibroblasts (MEFs) and using a higher affinity 4x-FYVE finger PI3P-binding probe found a Vps34-independent pool of PI3P accounting for (~)35% of the total amount of this lipid species by biochemical analysis. Importantly, WIPI-1, an autophagy-relevant PI3P probe, still formed some puncta upon starvation-induced autophagy in Vps34 knockout MEFs. Additional characterization of autophagy by electron microscopy as well as protein degradation assays showed that while Vps34 is important for starvation-induced autophagy there is a significant component of functional autophagy occurring in the absence of Vps34. Given these findings, class II PI3Ks (α and β isoforms) were examined as potential positive regulators of autophagy. Depletion of class II PI3Ks reduced recruitment of WIPI-1 and LC3 to AP nucleation sites and caused an accumulation of the autophagy substrate, p62, which was exacerbated upon the concomitant ablation of Vps34. Our studies indicate that while Vps34 is the main PI3P source during autophagy, class II PI3Ks also significantly contribute to PI3P generation and regulate AP biogenesis.

  6. Synthesis and Crystal Structures of Ni(II)/(III) and Zn(II) Complexes with Schiff Base Ligands

    Energy Technology Data Exchange (ETDEWEB)

    Koo, Bon Kweon [Catholic Univ., of Daegu, Daegu (Korea, Republic of)

    2013-12-15

    Coordination polymers are of great interest due to their intriguing structural motifs and potential applications in optical, electronic, magnetic, and porous materials. The most commonly used strategy for designing such materials relies on the utilization of multidentate N- or Odonor ligands which have the capacity to bridge between metal centers to form polymeric structures. The Schiff bases with N,O,S donor atoms are an useful source as they are readily available and easily form stable complexes with most transition metal ions. Schiff bases are also important intermediates in synthesis of some bioactive compounds and are potent anti-bacterial, anti-fungal, anticancer and antiviral compounds. In this work, the Schiff bases, Hapb and Hbpb, derived from 2-acetylpyridene or 2-benzoylpyridine and benzhydrazide were taken as trifunctional (N,N,O) monobasic ligand (Scheme 1). This ligand is of important because the π-delocalization of charge and the configurational flexibility of their molecular chain can give rise to a great variety of coordination modes. Although many metal.Schiff base complexes have been reported, the 1D, 2D, and 3D networks of coordination polymers linked through the bridging of ligands such as dicyanamide, N(CN){sub 2}{sup -} as coligand have been little published. In the process of working to extend the dimensionality of the metal-Schiff base complexes using benzilic acid as a bridging ligand, we obtained three simple metal (II)/(III) complexes of acetylpyridine/2-benzoyl pyridine based benzhydrazide ligand. Therefore, we report here the synthesis and crystal structures of the complexes.

  7. Synthesis and Biological Activities of Lanthanide (III) Nitrate Complexes with N-(2-hydroxynaphthalen-1-yl) methylene) Nicotinohydrazide Schiff Base.

    Science.gov (United States)

    Hijazi, Ahmed K; Taha, Ziyad A; Ajlouni, Abdulaziz M; Al-Momani, Waleed M; Idris, Idris M; Hamra, Eman A

    2016-01-01

    The field of coordination chemistry has registered a phenomenal growth during the last few decades. It is well known that precious metals have been used for medicinal purposes for at least 3500 years. At that time, precious metals were believed to benefit health because of their rarity, but research has now well established the link between medicinal properties of inorganic drugs and specific biological properties. The current study was designed to explain the synthesis and characterization of the lanthanide (III) nitrate complexes with N-(2-hydroxynaphthalen-1-yl) methylene) nicotinohydrazide schiff base and to evaluate the antibacterial and the antioxidant activities of the schiff base and it's lanthanide ion complexes. Antimicrobial activity of the Lanthanide (III) nitrate complexes with N-(2- hydroxynaphthalen-1-yl) methylene) nicotinohydrazide schiff base was estimated by minimum inhibitory concentration (MIC, µg/mL) using a micro-broth dilution method for different clinical isolates such as Eschereshia coli and Enterococcus faecalis. The antioxidant activities of the ligand and its lanthanide complexes were tested using a UV-Visible spectrophotometer by preparing 5x10-4M of all tested samples and DPPH in Dimethyl sulphoxide (DMSO). Our present study has shown that moderate antimicrobial activity exists against both ligand and its complexes. There was no significant difference between Gram-positive and Gram-negative bacteria towards the tested ligand and its complexes. The free ligand has scavenging activity between 13-21 % while all complexes are more efficient in quenching DPPH than free ligand. The results obtained herein indicate that the ligand and its complexes have a considerable antibacterial activity as well as antioxidant activity in quenching DPPH. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  8. Synthesis and application of Amberlite xad-4 functionalized with alizarin red-s for preconcentration and adsorption of rhodium (III)

    Science.gov (United States)

    2012-01-01

    A new chelating resin was prepared by coupling Amberlite XAD-4 with alizarin red-s through an azo spacer, characterized by infra-red spectroscopy and thermal analysis and studied for Rh(III) preconcentration using inductively coupled plasma atomic emission spectroscopy (ICP-AES) for rhodium monitoring in the environment. The optimum pH for sorption of the metal ion was 6.5. The sorption capacity was found 2.1 mg/g of resin for Rh(III). A recovery of 88% was obtained for the metal ion with 1.5 M HCl as eluting agent. Kinetic adsorption data were analyzed by adsorption and desorption times of Rh(III) on modified resin. Scat chard analysis revealed that the homogeneous binding sites were formed in the polymers. The linear regression equation was Q/C = –1.3169Q + 27.222 (R2 = 0.9239), for Rh were formed in the SPE sorbent,Kd and Qmax for the affinity binding sites were calculated to be 0.76 μmol/mL and 20.67 μmol/g, respectively. The equilibrium data and parameters of Rh(III) adsorption on modified resin were analyzed by Langmuir, Freundlich, Temkin and Redlich–Peterson models. The experimental adsorption isotherm was in good concordance with Langmuir and Freundlich models (R2 > 0.998) and based on the Langmuir isotherm the maximum amount of adsorption (qmax) was 4.842 mg/g. The method was applied for rhodium ions determination in environmental samples. with high recovery (>80%). PMID:23369526

  9. Synthesis and Application of Amberlite Xad-4 Functionalized with Alizarin Red-S for Preconcentration and Adsorption of Rhodium (iii

    Directory of Open Access Journals (Sweden)

    Hossein Sid Kalal

    2012-09-01

    Full Text Available A new chelating resin was prepared by coupling Amberlite XAD-4 with alizarin red-s through an azo spacer, characterized by infra-red spectroscopy and thermal analysis and studied for Rh(III preconcentration using inductively coupled plasma atomic emissionspectroscopy (ICP-AES for rhodium monitoring in the environment. The optimum pH for sorption of the metal ion was 6.5. The sorption capacity was found 2.1 mg/g of resin for Rh(III. A recovery of 88% was obtained for the metal ion with 1.5 M HCl as eluting agent.Kinetic adsorption data were analyzed by adsorption and desorption times of Rh(III on modified resin. Scat chard analysis revealed that the homogeneous binding sites were formed in the polymers. The linear regression equation was Q/C = –1.3169Q + 27.222 (R2 = 0.9239,for Rh were formed in the SPE sorbent,Kd and Qmax for the affinity binding sites were calculated to be 0.76 μmol/mL and 20.67 μmol/g, respectively. The equilibrium data and parameters of Rh(III adsorption on modified resin were analyzed by Langmuir, Freundlich,Temkin and Redlich–Peterson models. The experimental adsorption isotherm was in good concordance with Langmuir and Freundlich models (R2 > 0.998 and based on the Langmuir isotherm the maximum amount of adsorption (qmax was 4.842 mg/g. The method was applied for rhodium ions determination in environmental samples. with high recovery (>80%.

  10. Synthesis and application of Amberlite xad-4 functionalized with alizarin red-s for preconcentration and adsorption of rhodium (III

    Directory of Open Access Journals (Sweden)

    Sid Kalal Hossein

    2012-09-01

    Full Text Available Abstract A new chelating resin was prepared by coupling Amberlite XAD-4 with alizarin red-s through an azo spacer, characterized by infra-red spectroscopy and thermal analysis and studied for Rh(III preconcentration using inductively coupled plasma atomic emission spectroscopy (ICP-AES for rhodium monitoring in the environment. The optimum pH for sorption of the metal ion was 6.5. The sorption capacity was found 2.1 mg/g of resin for Rh(III. A recovery of 88% was obtained for the metal ion with 1.5 M HCl as eluting agent. Kinetic adsorption data were analyzed by adsorption and desorption times of Rh(III on modified resin. Scat chard analysis revealed that the homogeneous binding sites were formed in the polymers. The linear regression equation was Q/C = –1.3169Q + 27.222 (R2 = 0.9239, for Rh were formed in the SPE sorbent,Kd and Qmax for the affinity binding sites were calculated to be 0.76 μmol/mL and 20.67 μmol/g, respectively. The equilibrium data and parameters of Rh(III adsorption on modified resin were analyzed by Langmuir, Freundlich, Temkin and Redlich–Peterson models. The experimental adsorption isotherm was in good concordance with Langmuir and Freundlich models (R2 > 0.998 and based on the Langmuir isotherm the maximum amount of adsorption (qmax was 4.842 mg/g. The method was applied for rhodium ions determination in environmental samples. with high recovery (>80%.

  11. Synthesis, characterization and DNA-binding studies on La(III) and Ce(III) complexes containing ligand of N-phenyl-2-pyridinecarboxamide.

    Science.gov (United States)

    He, Xin-Qian; Lin, Qiu-Yue; Hu, Rui-Ding; Lu, Xiao-Hong

    2007-09-01

    La(III) and Ce(III) complexes containing ligand of N-phenyl-2-pyridinecarboxamide (HL) were synthesized and characterized by elemental analyses, conductivity measurement, IR spectra and thermal analysis. The general formulas of the complexes were [Ln(HL)(3)(H(2)O)(2)](NO(3))(3).2H(2)O [Ln=La(III), Ce(III)]. The results indicated that the oxygen of carbonyl and the nitrogen of pyridyl coordinated to Ln(III), and there were also two water molecules taking part in coordination. Ln(III) and HL formed 1:3 chelate complexes and the coordination number was eight. The interaction between the complexes and DNA was studied by means of UV-vis spectra, fluorescence spectra, SERS spectra and agarose gel electrophoresis. The results showed that complexes can bind to DNA. The binding ability decreased in following order: La(III) complex, Ce(III) complex, and HL. The interaction modes between DNA and the three compounds were found to be mainly intercalative.

  12. Polyketide synthesis in tobacco plants transformed with a Plumbago zeylanica type III hexaketide synthase.

    Science.gov (United States)

    Jadhav, Supriya; Phapale, Prasad; Thulasiram, Hirekodathakallu V; Bhargava, Sujata

    2014-02-01

    A type III polyketide synthase from Plumbago zeylanica (PzPKS) was cloned and expressed in tobacco plants to study whether the transgenic tobacco plants expressing PzPKS synthesize the pharmacologically important polyketide, plumbagin. High resolution mass spectrometry based metabolite profiling of two transgenic events and wild type tobacco plants was carried out to investigate changes in polyketides, including plumbagin. Ten polyketides, which included six pyrones and four naphthalene derivatives, were identified in PzPKS transgenic plants. While one pyrone, styryl-2-pyranone, was detected in both, wild type and transgenic tobacco plants, three pyrones were expressed only in the leaves of transgenic tobacco plants. The transgenic tobacco plants did not accumulate plumbagin, but showed accumulation of isoshinanolone in the roots, which is postulated to be the reduction product of plumbagin. In addition, leaves of transgenic tobacco plants accumulated 3-methyl-1,8-naphthalenediol, a postulated precursor of plumbagin. The results indicated the requirement of additional Plumbago-specific components in the biosynthetic pathway of this polyketide. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Synthesis and spectral studies on monometallic ruthenium (III complexes of N-(2-hydroxysalicyliden-1-ylmethylenebenzoylhydrazide

    Directory of Open Access Journals (Sweden)

    N.K. Kar

    2017-02-01

    Full Text Available A novel Schiff base ligand (H2L derived from the condensation of benzoyl hydrazine and salicylaldehyde and its metal complexes with Ru (III ion has been synthesized and characterized by elemental analyses, thermal analysis (TGA, conductance measurements, magnetic moments IR, UV–vis spectra. The complexes were given the formulae [Ru(L-HCl2(H2O] (1, [Ru(L-HCl2(py] (2, [Ru(L-HCl2(2-pic] (3, [Ru(L-HCl2(3-pic] (4, [Ru(L-HCl2(4-pic] (5. Molar conductance in DMF (N,N-dimethyl formamide solution indicates that the complexes are non-electrolytes. Magnetic susceptibility measurements indicate that all the complexes are mononuclear and one-electron paramagnetic. Electronic spectral studies suggest six coordinate metal ions in its complexes. IR spectra reveal that H2L ligand coordinates in keto-form to ruthenium metal ion in its complexes. ESR studies of the complexes are also reported.

  14. Synthesis, spectroscopic, DFT and in vitro biological studies of vanadium(III) complexes of aryldithiocarbonates

    Science.gov (United States)

    Andotra, Savit; Kumar, Sandeep; Kour, Mandeep; Vikas; Chayawan; Sharma, Vishal; Jaglan, Sundeep; Pandey, Sushil. K.

    2017-06-01

    Vanadium(III) tris(dithiocarbonates), [(ROCS2)3V] (R = o-, m-, p-CH3C6H4 and 4-Cl-3-CH3C6H3) and donor stabilized addition complexes [(ROCS2)2V(Cl)·L] [L = NC5H5 or P(C6H5)3] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR (1H, 13C and 31P) spectroscopic studies. The cytotoxicity of the complexes was measured in vitro using the cultivated human cell lines. In addition, the antioxidant activities of the ligands and its vanadium complexes were also investigated through their scavenging effect on DPPH radicals. The antimicrobial activity of ligands and some complexes has been conducted against three bacterial strains and fungus. The density functional theory (DFT) calculations of ligands and vanadium complexes were performed by the DFT/B3LYP/LANL2DZ method to obtain the optimized molecular geometry, vibrational frequencies, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), thermodynamic properties and various other quantum-mechanical parameters.

  15. Three-dimensional (3-D) Circumplex Model and revised scoring of FACES III.

    Science.gov (United States)

    Olson, D H

    1991-03-01

    FACES III can, however, continue to be a useful scale now that the Circumplex Model has been expanded into a three-dimensional design. Past and future studies would benefit from using FACES III as a linear dimension with high scores representing Balanced types and low scores representing Extreme types. This approach means that many past studies with FACES III need to be re-analyzed and/or re-interpreted in light of this 3-D Model. This revised scoring will significantly increase the number of studies that support the basic hypotheses of the Circumplex model, that Balanced families tend to function in more effective ways. It is clear from more recent work with the Clinical Rating Scale (CRS) that the lack of support for the curvilinear hypotheses of the Circumplex Model is due to the limitations of the FACES instrument and not the underlying theoretical model. The CRS clearly demonstrated the curvilinear pattern that has been hypothesized. It is important that future studies using FACES III analyze data in a linear way that fits with the three-dimensional model. In this way, there is a better match conceptually and methodologically between FACES III and the Circumplex Model. It is also highly recommended that future studies use both the self-report of FACES and the observational approaches to family assessment of the Clinical Rating Scale. This combined approach will help advance the field conceptually, methodologically, and clinically.

  16. Multicomponent Synthesis of Isoindolinone Frameworks via RhIII -Catalysed in situ Directing Group-Assisted Tandem Oxidative Olefination/Michael Addition.

    Science.gov (United States)

    Wang, Liang; Liu, Xi; Liu, Jian-Biao; Shen, Jun; Chen, Qun; He, Ming-Yang

    2018-04-04

    A Rh III -catalysed three-component synthesis of isoindolinone frameworks via direct assembly of benzoyl chlorides, o-aminophenols and activated alkenes has been developed. The process involves in situ generation of o-aminophenol (OAP)-based bidentate directing group (DG), Rh III -catalysed tandem ortho C-H olefination and subsequent cyclization via aza-Michael addition. This protocol exhibits good chemoselectivity and functional group tolerance. Computational studies showed that the presence of hydroxyl group on the N-aryl ring could enhance the chemoselectivity of the reaction. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Very-Long-Baseline Radio Interferometry: The Mark III System for Geodesy, Astrometry, and Aperture Synthesis.

    Science.gov (United States)

    Rogers, A E; Cappallo, R J; Hinteregger, H F; Levine, J I; Nesman, E F; Webber, J C; Whitney, A R; Clark, T A; Ma, C; Ryan, J; Corey, B E; Counselman, C C; Herring, T A; Shapiro, I I; Knight, C A; Shaffer, D B; Vandenberg, N R; Lacasse, R; Mauzy, R; Rayhrer, B; Schupler, B R; Pigg, J C

    1983-01-07

    The Mark III very-long-baseline interferometry (VLBI) system allows recording and later processing of up to 112 megabits per second from each radio telescope of an interferometer array. For astrometric and geodetic measurements, signals from two radio-frequency bands (2.2 to 2.3 and 8.2 to 8.6 gigahertz) are sampled and recorded simultaneously at all antenna sites. From these dual-band recordings the relative group delays of signals arriving at each pair of sites can be corrected for the contributions due to the ionosphere. For many radio sources for which the signals are sufficiently intense, these group delays can be determined with uncertainties under 50 picoseconds. Relative positions of widely separated antennas and celestial coordinates of radio sources have been determined from such measurements with 1 standard deviation uncertainties of about 5 centimeters and 3 milliseconds of arc, respectively. Sample results are given for the lengths of baselines between three antennas in the United States and three in Europe as well as for the arc lengths between the positions of six extragalactic radio sources. There is no significant evidence of change in any of these quantities. For mapping the brightness distribution of such compact radio sources, signals of a given polarization, or of pairs of orthogonal polarizations, can be recorded in up to 28 contiguous bands each nearly 2 megahertz wide. The ability to record large bandwidths and to link together many large radio telescopes allows detection and study of compact sources with flux densities under 1 millijansky.

  18. Expanding the family of uranium(III) alkyls. Synthesis and characterization of mixed-ligand derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Matson, Ellen M.; Kiernicki, John J.; Fanwick, Phillip E.; Bart, Suzanne C. [Department of Chemistry, Purdue University, West Lafayette, IN (United States)

    2016-06-15

    The generation of uranium(III) alkyls supported by hydrotris(pyrazolyl)borate (Tp) and pentamethylcyclopentadienyl (Cp*) ligands is reported. Mixed ancillary ligand frameworks were synthesized by treating TpUI{sub 2}(THF){sub 3} (1) and Cp*UI{sub 2}(THF){sub 3} with potassium hydrotris(pyrazolyl)borate salts. Addition of one equivalent of potassium hydrotris(3,5-dimethylpyrazolyl)borate (Tp*) generated TpTp*UI (2), while treatment of Cp*UI{sub 2}(THF){sub 3} with either KTp or KTp* resulted in the respective formation of Cp*TpUI(THF) (3) or Cp*Tp*UI(THF) (4). Alkylation of 2 with KCH{sub 2}Ph or NaCH{sub 2}SiMe{sub 3} furnished TpTp*UCH{sub 2}Ph (2-CH{sub 2}Ph) or TpTp*UCH{sub 2}SiMe{sub 3} (2-CH{sub 2}SiMe{sub 3}). Similarly, treatment of 3 with NaCH{sub 2}SiMe{sub 3} formed Cp*TpUCH{sub 2}SiMe{sub 3} (3-CH{sub 2}SiMe{sub 3}), whereas treatment of 4 with KCH{sub 2}Ph generated Cp*Tp*UCH{sub 2}Ph (4-CH{sub 2}Ph). All compounds were characterized by multinuclear NMR, IR, and electronic absorption spectroscopy. Compounds 2-CH{sub 2}Ph, 3, and 3-CH{sub 2}SiMe{sub 3} were structurally characterized using X-ray crystallography as well. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. THE UTILIZATION OF Fe(III WASTE OF ETCHING INDUSTRY AS QUALITY ENHANCHEMENT MATERIAL IN CERAMIC ROOFTILE SYNTHESIS

    Directory of Open Access Journals (Sweden)

    Eva Vaulina Yulistia Delsy

    2015-11-01

    Full Text Available Waste is produced from various industrial activities. FeCl3 used in this study as an addition to the material quality in synthesis of ceramic rooftile from Kalijaran village clay, Purbalingga. Etching industrial waste FeCl3 contacted with clay. Waste being varied waste as diluted and undiluted while clay grain size varied as 60, 80, 100, 140, and 230 mesh. Both clay and waste are contacted at 30-100 minutes. The results showed that the optimum of time and grain size variation is clay with 80 mesh grain size within 70 minutes. While physical properties of the rooftile contained Fe meet all ISO standards and are known to tile, the best quality is to use clay that has been in contact with the waste that is created 1000 times dilution. The stripping test of Fe (III by rain water and sea water showed that the average rate of Fe-striped of the tile body that is made with soaked with diluted waste are 0.068 ppm/day and 0.055 ppm/day while for tile bodies soaked with waste is not diluted are 0.0722 ppm/day and 0.0560 ppm/day.

  20. Rhode Island Model Evaluation & Support System: Building Administrator. Edition III

    Science.gov (United States)

    Rhode Island Department of Education, 2015

    2015-01-01

    Rhode Island educators believe that implementing a fair, accurate, and meaningful educator evaluation and support system will help improve teaching, learning, and school leadership. The primary purpose of the Rhode Island Model Building Administrator Evaluation and Support System (Rhode Island Model) is to help all building administrators improve.…

  1. Depth no-synthesis-error model for view synthesis in 3-D video.

    Science.gov (United States)

    Zhao, Yin; Zhu, Ce; Chen, Zhenzhong; Yu, Lu

    2011-08-01

    Currently, 3-D Video targets at the application of disparity-adjustable stereoscopic video, where view synthesis based on depth-image-based rendering (DIBR) is employed to generate virtual views. Distortions in depth information may introduce geometry changes or occlusion variations in the synthesized views. In practice, depth information is stored in 8-bit grayscale format, whereas the disparity range for a visually comfortable stereo pair is usually much less than 256 levels. Thus, several depth levels may correspond to the same integer (or sub-pixel) disparity value in the DIBR-based view synthesis such that some depth distortions may not result in geometry changes in the synthesized view. From this observation, we develop a depth no-synthesis-error (D-NOSE) model to examine the allowable depth distortions in rendering a virtual view without introducing any geometry changes. We further show that the depth distortions prescribed by the proposed D-NOSE profile also do not compromise the occlusion order in view synthesis. Therefore, a virtual view can be synthesized losslessly if depth distortions follow the D-NOSE specified thresholds. Our simulations validate the proposed D-NOSE model in lossless view synthesis and demonstrate the gain with the model in depth coding.

  2. Synthesis and characterization of lanthanide(III) complexes of 1-naphthoxy-, 2-naphthoxy- and 8-quinolinyloxyacetic acids

    International Nuclear Information System (INIS)

    Sivakolunthu, S.; Sivasubramanian, S.

    1994-01-01

    Lanthanum(III), praseodymium(III), neodymium(III), samarium(III), gadolinium(III), terbium(III) and dysprosium(III) chelates of the type [M(RCOO) 3 ].2H 2 O with the ligands 1-naphthoxy-, 2-naphthoxy- and 8-quinolinyloxyacetic acids have been isolated and characterized on the basis of elemental analysis, spectral, magnetic and thermal data. The IR data show that the bonding of the carboxylato group to the metal ion is bidentate. A coordination number of six is suggested for the rare earth metal ions in these complexes. (author). 9 refs., 2 tabs

  3. Measurement and modeling of advanced coal conversion processes, Volume III

    Energy Technology Data Exchange (ETDEWEB)

    Ghani, M.U.; Hobbs, M.L.; Hamblen, D.G. [and others

    1993-08-01

    A generalized one-dimensional, heterogeneous, steady-state, fixed-bed model for coal gasification and combustion is presented. The model, FBED-1, is a design and analysis tool that can be used to simulate a variety of gasification, devolatilization, and combustion processes. The model considers separate gas and solid temperatures, axially variable solid and gas flow rates, variable bed void fraction, coal drying, devolatilization based on chemical functional group composition, depolymerization, vaporization and crosslinking, oxidation, and gasification of char, and partial equilibrium in the gas phase.

  4. Synthesis, spectroscopic, thermal and antifungal studies on lanthanum(III) and praseodymium(III) derivatives of 1,1-diacetylferrocenyl hydrazones

    Science.gov (United States)

    Sengupta, S. K.; Pandey, O. P.; Rai, Anita; Sinha, A.

    2006-09-01

    A series of new coordination complexes of La(III) and Pr(III) with hydrazones, derived from 1,1-diacetylferrocene and different aromatic acid hydrazides have been synthesized and characterized by elemental analyses, electrical conductance, magnetic moment, IR, 1H NMR, UV-vis spectra and molar conductance. The thermal behaviour of the complexes under non-isothermal condition was investigated by TG and DTG techniques. The antifungal activity of hydrazones and their corresponding complexes were also investigated.

  5. Stereoselective synthesis of 1,3-disubstituted isoindolines via Rh(III)-catalyzed tandem oxidative olefination-cyclization of 4-aryl cyclic sulfamidates.

    Science.gov (United States)

    Son, Se-Mi; Seo, Yeon Ji; Lee, Hyeon-Kyu

    2016-03-21

    Rh(III)-catalyzed tandem ortho C-H olefination of cyclic 4-aryl sulfamidates (1) and subsequent intramolecular cyclization are described. This reaction serves as a method for the direct and stereoselective synthesis of 1,3-disubstituted isoindolines (3) starting with enantiomerically enriched 4-aryl cyclic sulfamidates. In this process, the configurational integrity of the stereogenic center in the starting cyclic sulfamidate is completely retained. In addition, the process generates trans-1,3-disubstituted isoindolines exclusively.

  6. Synthesis and characterization of iron (II and III) phosphates by X-ray diffraction and Scanning Electron Microscopy of high vacuum

    International Nuclear Information System (INIS)

    Diaz F, J.C.; Solis M, L.; Garcia R, G.; Romero G, E.T.

    2002-01-01

    The XRD and Sem techniques for determining the mineralogical and structural composition of iron II and III phosphates have been used. The mineralogical and structural composition of the materials revealed that they are the ferrous phosphate and the ferric phosphate. The contribution of the synthesis and characterization of these phosphates is that they can be used as components in the geological barriers capable to avoiding the dispersion from the hazardous radioactive materials to the environment. (Author)

  7. Carbon dioxide stripping in aquaculture -- part III: model verification

    Science.gov (United States)

    Colt, John; Watten, Barnaby; Pfeiffer, Tim

    2012-01-01

    Based on conventional mass transfer models developed for oxygen, the use of the non-linear ASCE method, 2-point method, and one parameter linear-regression method were evaluated for carbon dioxide stripping data. For values of KLaCO2 down at higher values of KLaCO2. How to correct KLaCO2 for gas phase enrichment remains to be determined. The one-parameter linear regression model was used to vary the C*CO2 over the test, but it did not result in a better fit to the experimental data when compared to the ASCE or fixed C*CO2 assumptions.

  8. Model validation studies of solar systems, Phase III. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Lantz, L.J.; Winn, C.B.

    1978-12-01

    Results obtained from a validation study of the TRNSYS, SIMSHAC, and SOLCOST solar system simulation and design are presented. Also included are comparisons between the FCHART and SOLCOST solar system design programs and some changes that were made to the SOLCOST program. Finally, results obtained from the analysis of several solar radiation models are presented. Separate abstracts were prepared for ten papers.

  9. Toward a Model of Vocational Persistence Among Seminarians: Part III

    Science.gov (United States)

    Lee, James L.

    1970-01-01

    Assumptions underlying model rely on Cartwright and Harary's (1960) definition of Heider's cognitive balance theory and Festinger's (1957) cognitive dissonance theory. Diagrams illustrate degree of balance between personal and reference group (curch authorities, classmates, family) attitudes. Parts I and II in earlier issues. (CJ)

  10. Computer - based modeling in extract sciences research -III ...

    African Journals Online (AJOL)

    Molecular modeling techniques have been of great applicability in the study of the biological sciences and other exact science fields like agriculture, mathematics, computer science and the like. In this write up, a list of computer programs for predicting, for instance, the structure of proteins has been provided. Discussions on ...

  11. Evolutionary Synthesis Models as a Tool and Guide Towards the First Galaxies

    Science.gov (United States)

    Schaerer, Daniel

    We summarize the principles and fundamental ingredients of evolutionary synthesis models, which are stellar evolution, stellar atmospheres, the IMF, star-formation histories, nebular emission, and also attenuation from the ISM and IGM. The chapter focusses in particular on issues of importance for predictions of metal-poor and Population III dominated galaxies.We review recent predictions for the main physical properties and related observables of star-forming galaxies based on up-to-date inputs. The predicted metallicity dependence of these quantities and their physical causes are discussed. The predicted observables include in particular the restframe UV-to-optical domain with continuum emission from stars and the ionized ISM, as well as emission lines from H, He, and metals.Based on these predictions we summarize the main observational signatures (emission line strengths, colors etc.), which can be used to distinguish "normal" stellar populations from very metal-poor objects or even Pop III.Evolutionary synthesis models provide an important and fundamental tool for studies of galaxy formation and evolution, from the nearby Universe back to first galaxies. They are used in many applications to interpret existing observations, to predict and guide future missions/instruments, and to allow direct comparisons between state-of-the-art galaxy simulations and observations.

  12. Synthesis, spectroscopic characterization and antibacterial studies of lanthanide(III) Schiff base complexes containing N, O donor atoms

    Science.gov (United States)

    Lekha, L.; Raja, K. Kanmani; Rajagopal, G.; Easwaramoorthy, D.

    2014-01-01

    A series of six Ln(III) Schiff base complexes, Pr(III), Sm(III), Gd(III), Tb(III), Er(III) and Yb(III), were synthesized using sodium salt of Schiff base, 2-[(5-bromo-2-hydroxy-benzylidene)-amino]-3-hydroxy-propionic acid, derived from L-serine and 5-bromosalicylaldehyde. These complexes having general formula [Ln(L)(NO3)2(H2O)]·NO3 were characterized by elemental analysis, conductivity measurements, UV-Vis, FT-IR, mass spectrometry and fluorescence studies. Elemental analysis and conductivity measurements suggest the complexes have a 1:1 stoichiometry. From the spectral studies it has been concluded that Ln(III) complexes display eight coordination. The Schiff base and its Ln(III) metal complexes have also been screened for their antibacterial activities by Agar diffusion method.

  13. Improving Hybrid III injury assessment in steering wheel rim to chest impacts using responses from finite element Hybrid III and human body model.

    Science.gov (United States)

    Holmqvist, Kristian; Davidsson, Johan; Mendoza-Vazquez, Manuel; Rundberget, Peter; Svensson, Mats Y; Thorn, Stefan; Törnvall, Fredrik

    2014-01-01

    The main aim of this study was to improve the quality of injury risk assessments in steering wheel rim to chest impacts when using the Hybrid III crash test dummy in frontal heavy goods vehicle (HGV) collision tests. Correction factors for chest injury criteria were calculated as the model chest injury parameter ratios between finite element (FE) Hybrid III, evaluated in relevant load cases, and the Total Human Model for Safety (THUMS). This is proposed to be used to compensate Hybrid III measurements in crash tests where steering wheel rim to chest impacts occur. The study was conducted in an FE environment using an FE-Hybrid III model and the THUMS. Two impactor shapes were used, a circular hub and a long, thin horizontal bar. Chest impacts at velocities ranging from 3.0 to 6.0 m/s were simulated at 3 impact height levels. A ratio between FE-Hybrid III and THUMS chest injury parameters, maximum chest compression C max, and maximum viscous criterion VC max, were calculated for the different chest impact conditions to form a set of correction factors. The definition of the correction factor is based on the assumption that the response from a circular hub impact to the middle of the chest is well characterized and that injury risk measures are independent of impact height. The current limits for these chest injury criteria were used as a basis to develop correction factors that compensate for the limitations in biofidelity of the Hybrid III in steering wheel rim to chest impacts. The hub and bar impactors produced considerably higher C max and VC max responses in the THUMS compared to the FE-Hybrid III. The correction factor for the responses of the FE-Hybrid III showed that the criteria responses for the bar impactor were consistently overestimated. Ratios based on Hybrid III and THUMS responses provided correction factors for the Hybrid III responses ranging from 0.84 to 0.93. These factors can be used to estimate C max and VC max values when the Hybrid III is

  14. Asymmetric Gepner models III. B-L lifting

    Energy Technology Data Exchange (ETDEWEB)

    Gato-Rivera, B. [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); Schellekens, A.N., E-mail: t58@nikhef.n [NIKHEF Theory Group, Kruislaan 409, 1098 SJ Amsterdam (Netherlands); Instituto de Fisica Fundamental, CSIC, Serrano 123, Madrid 28006 (Spain); IMAPP, Radboud Universiteit, Nijmegen (Netherlands)

    2011-06-21

    In the same spirit as heterotic weight lifting, B-L lifting is a way of replacing the superfluous and ubiquitous U(1){sub B-L} with something else with the same modular properties, but different conformal weights and ground state dimensions. This method works in principle for all variants of (2,2) constructions, such as orbifolds, Calabi-Yau manifolds, free bosons and fermions and Gepner models, since it only modifies the universal SO(10)xE{sub 8} part of the CFT. However, it can only yield chiral spectra if the 'internal' sector of the theory provides a simple current of order 5. Here we apply this new method to Gepner models. Including exceptional invariants, 86 of them have the required order 5 simple current, and 69 of these yield chiral spectra. Three family spectra occur abundantly.

  15. Adiabatic analysis of collisions. III. Remarks on the spin model

    International Nuclear Information System (INIS)

    Fano, U.

    1979-01-01

    Analysis of a spin-rotation model illustrates how transitions between adiabatic channel states stem from the second, rather than from the first, rate of change of these states, provided that appropriate identification of channels and scaling of the independent variable are used. These remarks, like the earlier development of a post-adiabatic approach, aim at elucidating the surprising success of approximate separation of variables in the treatment of complex mechanical systems

  16. A global magnetic topology model for magnetic clouds. III

    International Nuclear Information System (INIS)

    Hidalgo, M. A.

    2014-01-01

    In two previous papers, we presented a global model for the analysis of magnetic clouds (MCs), where the three components of the magnetic field were fitted to the corresponding Geocentric Solar Ecliptic experimental data, obtaining reliable information, for example, about the orientation of these events in the interplanetary medium. That model, due to its non-force-free character, (∇p ≠ 0), could be extended to determine the plasma behavior. In the present work, we develop that extension, now including the plasma behavior inside the cloud through the analysis of the plasma pressure, and define a fitting procedure where the pressure and the magnetic field components are fitted simultaneously. After deducing the magnetic field topology and the current density components of the model, we calculate the expression of the pressure tensor and, in particular, its trace. In light of the results, we conclude that incorporating the plasma behavior in the analysis of the MCs can give us a better scenario in which to understand the physical mechanisms involved in the evolution of such magnetic structures in the interplanetary medium.

  17. Some five-dimensional Bianchi type-iii string cosmological models in general relativity

    International Nuclear Information System (INIS)

    Samanta, G.C.; Biswal, S.K.; Mohanty, G.; Rameswarpatna, Bhubaneswar

    2011-01-01

    In this paper we have constructed some five-dimensional Bianchi type-III cosmological models in general relativity when source of gravitational field is a massive string. We obtained different classes of solutions by considering different functional forms of metric potentials. It is also observed that one of the models is not physically acceptable and the other models possess big-bang singularity. The physical and kinematical behaviors of the models are discussed

  18. First Synthesis of a Binuclear [Mn(II)(bipy)-Fe(III)(porphyrin)] Complex: Spectroscopic Characterization and First Evidence of Reversible Formation of Manganese(III) as Manganese Peroxidase.

    Science.gov (United States)

    Policar, Clotilde; Artaud, Isabelle; Mansuy, Daniel

    1996-01-03

    A [(P)Fe(III)-Mn(II)] bimetallic complex, mimicking the active site of manganese peroxidase, has been synthesized. A modified highly fluorinated porphyrin, 5,10,15-tris(pentafluorophenyl)-20-(o-aminophenyl)porphyrin, has been used to introduce, through a short spacer linked to the amino function, a manganese auxiliary ligand, 6-aminomethyl-2,2'-bipyridine. Two successive metalations by FeCl(2) and MnCl(2) afforded the [(P)Fe(III)-Mn(II)] bimetallic complex that has been characterized by elemental analysis and FAB(+) mass spectrometry. X-band EPR spectroscopy and magnetic susceptibility measurements were in agreement with two high spin Fe(III) and Mn(II) centers without magnetic exchange interaction. Moreover, there is no higher intermolecular association through &mgr;-chloro bridging as observed by EPR with a simpler chloromanganese complex, Mn(bipy)(2)Cl(2), at high concentration. Addition of pentafluoroiodosobenzene in methanol at 0 degrees C led to the progressive and complete disappearance of the EPR Mn(II) signals, that were recovered after addition of a phenol. This result is consistent with Mn(III) formation. This production of Mn(III) requires the presence of the iron porphyrin and is proposed to occur through the intermediate formation of a Fe(IV) dimethoxide species which can be related to the oxidation of Mn(II) catalyzed by manganese peroxidase compound II.

  19. Gallium(III)-Containing, Sandwich-Type Heteropolytungstates: Synthesis, Solution Characterization, and Hydrolytic Studies toward Phosphoester and Phosphoanhydride Bond Cleavage.

    Science.gov (United States)

    Kandasamy, Balamurugan; Vanhaecht, Stef; Nkala, Fiona Marylyn; Beelen, Tessa; Bassil, Bassem S; Parac-Vogt, Tatjana N; Kortz, Ulrich

    2016-09-19

    The gallium(III)-containing heteropolytungstates [Ga4(H2O)10(β-XW9O33)2](6-) (X = As(III), 1; Sb(III), 2) were synthesized in aqueous acidic medium by reaction of Ga(3+) ions with the trilacunary, lone-pair-containing [XW9O33](9-). Polyanions 1 and 2 are isostructural and crystallized as the hydrated sodium salts Na6[Ga4(H2O)10(β-AsW9O33)2]·28H2O (Na-1) and Na6[Ga4(H2O)10(β-SbW9O33)2]·30H2O (Na-2) in the monoclinic space group P21/c, with unit cell parameters a = 16.0218(12) Å, b = 15.2044(10) Å, c = 20.0821(12) Å, and β = 95.82(0)°, as well as a = 16.0912(5) Å, b = 15.2178(5) Å, c = 20.1047(5) Å, and β = 96.2(0)°, respectively. The corresponding tellurium(IV) derivative [Ga4(H2O)10(β-TeW9O33)2](4-) (3) was also prepared, by direct reaction of sodium tungstate, tellurium(IV) oxide, and gallium nitrate. Polyanion 3 crystallized as the mixed rubidium/sodium salt Rb2Na2[Ga4(H2O)10(β-TeW9O33)2]·28H2O (RbNa-3) in the triclinic space group P1̅ with unit cell parameters a = 12.5629(15) Å, b = 13.2208(18) Å, c = 15.474(2) Å, α = 80.52(1)°, β = 84.37(1)°, and γ = 65.83(1)°. All polyanions 1-3 were characterized in the solid state by single-crystal XRD, FT-IR, TGA, and elemental analysis, and polyanion 2 was also characterized in solution by (183)W NMR and UV-vis spectroscopy. Polyanion 2 was used as a homogeneous catalyst toward adenosine triphosphate (ATP) and the DNA model substrate 4-nitrophenylphosphate, monitored by (1)H and (31)P NMR spectroscopy. The encapsulated gallium(III) centers in 2 promote the Lewis acidic synergistic activation of the hydrolysis of ATP and DNA model substrates at a higher rate in near-physiological conditions. A strong interaction of 2 with the P-O bond of ATP was evidenced by changes in chemical shift values and line broadening of the (31)P nucleus in ATP upon addition of the polyanion.

  20. The joint WAIS-III and WMS-III factor structure: development and cross-validation of a six-factor model of cognitive functioning.

    Science.gov (United States)

    Tulsky, David S; Price, Larry R

    2003-06-01

    During the standardization of the Wechsler Adult Intelligence Scale (3rd ed.; WAIS-III) and the Wechsler Memory Scale (3rd ed.; WMS-III) the participants in the normative study completed both scales. This "co-norming" methodology set the stage for full integration of the 2 tests and the development of an expanded structure of cognitive functioning. Until now, however, the WAIS-III and WMS-III had not been examined together in a factor analytic study. This article presents a series of confirmatory factor analyses to determine the joint WAIS-III and WMS-III factor structure. Using a structural equation modeling approach, a 6-factor model that included verbal, perceptual, processing speed, working memory, auditory memory, and visual memory constructs provided the best model fit to the data. Allowing select subtests to load simultaneously on 2 factors improved model fit and indicated that some subtests are multifaceted. The results were then replicated in a large cross-validation sample (N = 858).

  1. Computer modelling of the chemical speciation of Americium (III) in human body fluids

    International Nuclear Information System (INIS)

    Jiang, Shu-bin; Lei, Jia-rong; Wang, He-yi; Zhong, Zhi-jing; Yang, Yong; Du, Yang

    2008-01-01

    A multi-phase equilibrium model consisted of multi-metal ion and low molecular mass ligands in human body fluid has been constructed to discuss the speciation of Am 3+ in gastric juice, sweat, interstitial fluid, intracellular fluid and urine of human body, respectively. Computer simulations indicated that the major Am(III)P Species were Am 3+ , [Am Cl] 2+ and [AmH 2 PO 4 ] 2+ at pH 4 became dominant with higher pH value when [Am] = 1 x 10 -7 mol/L in gastric juice model and percentage of AmPO 4 increased with [Am]. in sweat system, Am(III) existed with soluble species at pH 4.2∼pH 7.5 when [Am] = 1 x 10 -7 mol/L and Am(III) existed with Am 3+ and [Am OH] 2+ at pH 6.5 when [Am] -10 mol/L or [Am] > 5 x 10 -8 mol/L . With addition of EDTA, the Am(III) existed with soluble [Am EDTA] - whereas the Am(III) existed with insoluble AmPO 4 when [Am] > 1 x 10 -12 mol/L at interstitial fluid. The major Am(III) species was AmPO 4 at pH 7.0 and [Am]=4 x 10 -12 mol/L in intracellular fluid, which implied Am(III) represented strong cell toxicity. The percentage of Am(III) soluble species increased at lower pH hinted that the Am(III), in the form of aerosol, ingested by macrophage, could released into interstitial fluid and bring strong toxicity to skeleton system. The soluble Am(III) species was dominant when pH 4 when pH > 4.5 when [Am] = 1 x 10 -10 Pmol/L in human urine, so it was favorable to excrete Am(III) from kidney by taking acid materials. (author)

  2. Projective limits of state spaces III. Toy-models

    Science.gov (United States)

    Lanéry, Suzanne; Thiemann, Thomas

    2018-01-01

    In this series of papers, we investigate the projective framework initiated by Kijowski (1977) and Okołów (2009, 2014, 2013) [1,2], which describes the states of a quantum theory as projective families of density matrices. A short reading guide to the series can be found in Lanéry (2016). A strategy to implement the dynamics in this formalism was presented in our first paper Lanéry and Thiemann (2017) (see also Lanéry, 2016, section 4), which we now test in two simple toy-models. The first one is a very basic linear model, meant as an illustration of the general procedure, and we will only discuss it at the classical level. In the second one, we reformulate the Schrödinger equation, treated as a classical field theory, within this projective framework, and proceed to its (non-relativistic) second quantization. We are then able to reproduce the physical content of the usual Fock quantization.

  3. Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III)-Fe(III)-Cr(III)-Cl-H2O system at 25°C

    Science.gov (United States)

    André, Laurent; Christov, Christomir; Lassin, Arnault; Azaroual, Mohamed

    2018-03-01

    The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(III)Cl3(s) (M= Al, Fe, Cr) minerals solubility in Na-Al(III)-Cr(III)-Fe(III)-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III) mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III) remediation). Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production). Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

  4. Modeling of alkynes: synthesis and theoretical properties

    Directory of Open Access Journals (Sweden)

    Renato Rosseto

    2003-06-01

    Full Text Available In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.

  5. Synthesis and luminescence spectroscopy of YNbO4 doped with Eu(III

    Directory of Open Access Journals (Sweden)

    A.M.G. Massabni

    1998-10-01

    Full Text Available The solid compound YNbO4:Eu3+ was synthesized by an usual solid state reaction and a non-conventional method of thermal decomposition of precursors. X-ray diffraction data of the monoclinic YNbO4 were used to identify the crystalline M-fergusonite phase. The symmetry of the luminescent Eu3+ site is very close to the D2 point symmetry. Spectroscopic quantities, namely, the 5D0-7F0/5D0-7F2 intensity ratio, the 5D0-7F1 transition splitting (DE0-1 and the intensity parameters Wl (l = 2, 4 were obtained from the emission spectrum at 77 K. In this sequence their values are 4.0 10-3, 103 cm-1, 18.0 10-20 cm2 and 3.2 10-20 cm2. Theoretical predictions are discussed in terms of the simple overlap model (SOM. The yttrium niobate structural data were taken as basis to obtain the spherical coordinates of the ligand oxygen atoms. The Eu-O distances being corrected in the frame of rare earth niobate series vs. atomic number. Their predicted values are 3.9 10-3, 85 cm-1, 14.9 10-20 cm2 and 3.0 10-20 cm2, assuming 0.9 as the effective charge of the ligand ions and their polarizabilities relative to the metal-ligand (M-L distance as follows [R(Å/ a(Å3]: 2.443/0.6, 2.427/1.2, 2.370/2.3, 2.349/3.5.

  6. Analysis and synthesis of solutions for the agglomeration process modeling

    Science.gov (United States)

    Babuk, V. A.; Dolotkazin, I. N.; Nizyaev, A. A.

    2013-03-01

    The present work is devoted development of model of agglomerating process for propellants based on ammonium perchlorate (AP), ammonium dinitramide (ADN), HMX, inactive binder, and nanoaluminum. Generalization of experimental data, development of physical picture of agglomeration for listed propellants, development and analysis of mathematical models are carried out. Synthesis of models of various phenomena taking place at agglomeration implementation allows predicting of size and quantity, chemical composition, structure of forming agglomerates and its fraction in set of condensed combustion products. It became possible in many respects due to development of new model of agglomerating particle evolution on the surface of burning propellant. Obtained results correspond to available experimental data. It is supposed that analogical method based on analysis of mathematical models of particular phenomena and their synthesis will allow implementing of the agglomerating process modeling for other types of metalized solid propellants.

  7. Integrating Model of the Project Independence Evaluation System. Volume III. User's Guide

    Energy Technology Data Exchange (ETDEWEB)

    Shaw, M.L.; Hutzler, M.J.

    1979-03-01

    Volume III of the six-volume series documenting the Integrating Model of PIES provides a potential PIES user with a description of how PIES operates with particular emphasis on the possible variations in assumptions and data that can be made in specifying alternative scenarios. PIES is described as it existed on January 1, 1978. The introductory chapter is followed by Section II, an overview of the structure and components of PIES. Section III discusses each of the PIES components in detail; describes the Demand Model; contains a description of the models, assumptions, and data which provide supply side inputs to the PIES Integrating Model; and concludes with a discussion of those aspects of PIES which extend the scope of the analysis beyond the national energy market. Section IV discusses two reports produced by the PIES Integrating Model: the PIES Integrating Model Report and the Coal Transportation Report. (MCW)

  8. Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide and Its Neodymium(III) and Thallium(III) Complexes.

    Science.gov (United States)

    Obasi, Lawrence Nnamdi; Oruma, Uchechukwu Susan; Al-Swaidan, Ibrahim Abdulrazak; Ramasami, Ponnadurai; Ezeorah, Chigozie Julius; Ochonogor, Alfred Ezinna

    2017-02-22

    N -(Benzothiazol-2-yl)-4-chlorobenzenesulphonamide (NBTCS) was synthesized by condensation reaction of 4-chlorobenzenesulphonyl chloride and 2-aminobenzothiazole in acetone under reflux. Neodymium(III) and thallium(III) complexes of the ligand were also synthesized. Both ligand and metal complexes were characterized using UV-Vis, IR, ¹H- and 13 C-NMR spectroscopies, elemental analysis and molar conductance measurement. IR studies revealed that the ligand is tridentate and coordinates to the metal ions through nitrogen and oxygen atoms of the sulphonamide group and nitrogen atom attached to benzothiazole ring. The neodymium(III) complex displays a coordination number of eight while thallium(III) complex displays a coordination number of six. The ligand and its complexes were screened in vitro for their antibacterial activities against Escherichia coli strains ( E. coli 6 and E. coli 13 ), Proteus species, Staphylococcus aureus and Pseudomonas aeruginosa using the agar well diffusion technique. The synthesized compounds were found to be more active against the microorganisms screened relative to ciprofloxacin, gentamicin and co-trimoxazole.

  9. Manganese-incorporated iron(III) oxide–graphene magnetic nanocomposite: synthesis, characterization, and application for the arsenic(III)-sorption from aqueous solution

    International Nuclear Information System (INIS)

    Nandi, Debabrata; Gupta, Kaushik; Ghosh, Arup Kumar; De, Amitabha; Banerjee, Sangam; Ghosh, Uday Chand

    2012-01-01

    High specific surface area of graphene (GR) has gained special scientific attention in developing magnetic GR nanocomposite aiming to apply for the remediation of diverse environmental problems like point-of-use water purification and simultaneous separation of contaminants applying low external magnetic field ( x 2+ Fe 2−x 3+ O 4 2− ) (IMBO)–GR nanocomposite is reported by exfoliating the GR layers. Latest microscopic, spectroscopic, powder X-ray diffraction, BET surface area, and superconducting quantum interference device characterizations showed that the material is a magnetic nanocomposite with high specific surface area (280 m 2 g −1 ) and pore volume (0.3362 cm 3 g −1 ). Use of this composite for the immobilization of carcinogenic As(III) from water at 300 K and pH ∼7.0 showed that the nanocomposite has higher binding efficiency with As(III) than the IMBO owing to its high specific surface area. The composite showed almost complete (>99.9 %) As(III) removal (≤10 μg L −1 ) from water. External magnetic field of 0.3 T efficiently separated the water dispersed composite (0.01 g/10 mL) at room temperature (300 K). Thus, this composite is a promising material which can be used effectively as a potent As(III) immobilizer from the contaminated groundwater (>10 μg L −1 ) to improve drinking water quality.

  10. Synthesis, Characterization and Antibacterial Studies of N-(Benzothiazol-2-yl-4-chlorobenzenesulphonamide and Its Neodymium(III and Thallium(III Complexes

    Directory of Open Access Journals (Sweden)

    Lawrence Nnamdi Obasi

    2017-02-01

    Full Text Available N-(Benzothiazol-2-yl-4-chlorobenzenesulphonamide (NBTCS was synthesized by condensation reaction of 4-chlorobenzenesulphonyl chloride and 2-aminobenzothiazole in acetone under reflux. Neodymium(III and thallium(III complexes of the ligand were also synthesized. Both ligand and metal complexes were characterized using UV-Vis, IR, 1H- and 13C-NMR spectroscopies, elemental analysis and molar conductance measurement. IR studies revealed that the ligand is tridentate and coordinates to the metal ions through nitrogen and oxygen atoms of the sulphonamide group and nitrogen atom attached to benzothiazole ring. The neodymium(III complex displays a coordination number of eight while thallium(III complex displays a coordination number of six. The ligand and its complexes were screened in vitro for their antibacterial activities against Escherichia coli strains (E. coli 6 and E. coli 13, Proteus species, Staphylococcus aureus and Pseudomonas aeruginosa using the agar well diffusion technique. The synthesized compounds were found to be more active against the microorganisms screened relative to ciprofloxacin, gentamicin and co-trimoxazole.

  11. Evaluating FACES III and the Circumplex Model: 2,440 families.

    Science.gov (United States)

    Green, R G; Harris, R N; Forte, J A; Robinson, M

    1991-03-01

    Previous evaluations of the Circumplex Model's curvilinear hypothesis using FACES instruments have yielded conflicting results. A review of the different research procedures and samples used in those investigations revealed that none of the studies had samples large and/or heterogenous enough to test the curvilinear hypothesis adequately. The present study evaluates the curvilinear hypothesis of family functioning and the concurrent validity of FACES III with a sample of optimal size (N = 2,440 families) and diversity. The lack of support for the curvilinear hypothesis in this "greenhouse" sample is explained by different findings for the two FACES III subscales. There was no relationship between the study's measures of well-being and the adaptability subscale and a linear relationship between these measures and the cohesion subscale. Implications of these findings for the continuing use of the FACES III and for the Circumplex Model of Marital and Family Systems are discussed.

  12. Synthesis of AG@AgCl Core-Shell Structure Nanowires and Its Photocatalytic Oxidation of Arsenic (III) Under Visible Light.

    Science.gov (United States)

    Qin, Yanyan; Cui, Yanping; Tian, Zhen; Wu, Yangling; Li, Yilian

    2017-12-01

    Ag@AgCl core-shell nanowires were synthesized by oxidation of Ag nanowires with moderate FeCl 3 , which exhibited excellent photocatalytic activity for As(III) oxidation under visible light. It was proved that the photocatalytic oxidation efficiency was significantly dependent on the mole ratio of Ag:AgCl. The oxidation rate of As(III) over Ag@AgCl core-shell nanowires first increased with the decrease of Ag 0 percentage, up until the optimized synthesis mole ratio of Ag nanowires:FeCl 3 was 2.32:2.20, with 0.023 mg L -1  min -1 As(III) oxidation rate; subsequently, the oxidation rate dropped with the further decrease of Ag 0 percentage. Effects of the pH, ionic strength, and concentration of humic acid on Ag@AgCl photocatalytic ability were also studied. Trapping experiments using radical scavengers confirmed that h + and ·O 2 - acted as the main active species during the visible-light-driven photocatalytic process for As(III) oxidation. The recycling experiments validated that Ag@AgCl core-shell nanowires were a kind of efficient and stable photocatalyst for As(III) oxidation under visible-light irradiation.

  13. Synthesis, evaluation and molecular modelling studies of some ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 122; Issue 2. Synthesis, evaluation and molecular modelling studies of some novel 3-(3 ... The compounds have been characterized on the basis of elemental analysis and spectral data. All the compounds were evaluated for their HIV-1 RT inhibitory activity. Among ...

  14. Concentrated Language Encounter Instruction Model III in Reading and Creative Writing Abilities

    Science.gov (United States)

    Promnont, Piyapong; Rattanavich, Saowalak

    2015-01-01

    The research is aimed to study the development of eleventh grade students' reading, creative writing abilities, satisfaction taught through the concentrated language encounter instruction method, CLE model III. One experimental group time series design was used, and the data was analyzed by MANOVA with repeated measures, t-test for one-group…

  15. Tilted Bianchi Type III Wet Dark Fluid Cosmological Model in Saez and Ballester Theory

    Science.gov (United States)

    Sahu, Subrata Kumar; Kantila, Endale Nigatu; Gebru, Dawit Melese

    2016-01-01

    Tilted Bianchi-III wet dark fluid cosmological model is investigated in the frame work of Saez and Ballester theory (Phys. Lett. A. 113:467, 1986). Exact solutions to the field equations are derived when the metric potentials are functions of cosmic time only. Some physical and geometrical properties of the solutions are also discussed.

  16. Synthesis, structure and photoluminescence of novel lanthanide (Tb(III), Gd(III)) complexes with 6-diphenylamine carbonyl 2-pyridine carboxylate

    International Nuclear Information System (INIS)

    An Baoli; Gong Menglian; Cheah, Kok-Wai; Wong, Wai-Kwok; Zhang Jiming

    2004-01-01

    A novel organic ligand, 6-diphenylamine carbonyl 2-pyridine carboxylic acid (HDPAP), and the corresponding lanthanide complexes, tris(6-diphenylamine carbonyl 2-pyridine carboxylato) terbium(III) (Tb-DPAP) and tris(6-diphenylamine carbonyl 2-pyridine carboxylato) gadolinium(III) (Gd-DPAP) have been designed and synthesized. The crystal structure and photoluminescence of Tb-DPAP and Gd-DPAP have been studied. The results showed that the lanthanide complexes have electroneutral structures, and the solid terbium complex emits characteristic green fluorescence of Tb(III) ions at room temperature while the gadolinium complex emits the DPAP ligand phosphorescence. The lowest triplet level of DPAP ligand was calculated from the phosphorescence spectrum of Gd-DPAP in N,N-dimethyl formamide (DMF) dilute solution determined at 77 K, and the energy transfer mechanisms in the lanthanide complexes were discussed. The lifetimes of the 5 D 4 levels of Tb 3+ ions in the terbium complex were examined using time-resolved spectroscopy, and the values are 0.0153±0.0001 ms for solid Tb(DPAP) 3 ·11.5H 2 O and 0.074±0.007 ms for 2.5x10 -5 mol/l Tb-DPAP ethanol solution

  17. Thermodynamic model for solution behavior and solid-liquid equilibrium in Na-Al(III-Fe(III-Cr(III-Cl-H2O system at 25°C

    Directory of Open Access Journals (Sweden)

    André Laurent

    2018-03-01

    Full Text Available The knowledge of the thermodynamic behavior of multicomponent aqueous electrolyte systems is of main interest in geo-, and environmental-sciences. The main objective of this study is the development of a high accuracy thermodynamic model for solution behavior, and highly soluble M(IIICl3(s (M= Al, Fe, Cr minerals solubility in Na-Al(III-Cr(III-Fe(III-Cl-H2O system at 25°C. Comprehensive thermodynamic models that accurately predict aluminium, chromium and iron aqueous chemistry and M(III mineral solubilities as a function of pH, solution composition and concentration are critical for understanding many important geochemical and environmental processes involving these metals (e.g., mineral dissolution/alteration, rock formation, changes in rock permeability and fluid flow, soil formation, mass transport, toxic M(III remediation. Such a model would also have many industrial applications (e.g., aluminium, chromium and iron production, and their corrosion, solve scaling problems in geothermal energy and oil production. Comparisons of solubility and activity calculations with the experimental data in binary and ternary systems indicate that model predictions are within the uncertainty of the data. Limitations of the model due to data insufficiencies are discussed. The solubility modeling approach, implemented to the Pitzer specific interaction equations is employed. The resulting parameterization was developed for the geochemical Pitzer formalism based PHREEQC database.

  18. Type III intermittency: a nonlinear dynamic model of EEG burst suppression.

    Science.gov (United States)

    Rae-Grant, A D; Kim, Y W

    1994-01-01

    Burst suppression electroencephalograms from 9 comatose patients have been studied using nonlinear dynamic techniques. These EEG records show many dynamical features characteristic of nonlinear systems, including sensitive dependence on initial conditions, self-organization, similarity across scales, and intermittency. Histograms of burst durations showed an asymmetric distribution with a decreasing tail of increasing duration. Interpreting the histograms from the standpoint of intermittency classifications of iterated dynamical maps, the absence of any conspicuous maximal cut-off duration suggests a type III intermittency. The power-law exponent of the decreasing tail is -3/2 for type III intermittency in the large scale sample size limit, and we have found the EEGs to be consistent with type III intermittency behavior. We have also developed a nonlinear algorithm which models burst suppression pattern based on a low dimensional return map. Burst suppression pattern appears to be the constrained activity of a nonlinear dynamical system at the transition to chaos.

  19. A novel model surgery technique for LeFort III advancement.

    Science.gov (United States)

    Vachiramon, Amornpong; Yen, Stephen L-K; Lypka, Michael; Bindignavale, Vijay; Hammoudeh, Jeffrey; Reinisch, John; Urata, Mark M

    2007-09-01

    Current techniques for model surgery and occlusal splint fabrication lack the ability to mark, measure and plan the position of the orbital rim for LeFort III and Monobloc osteotomies. This report describes a model surgery technique for planning the three dimensional repositioning of the orbital rims. Dual orbital pointers were used to mark the infraorbital rim during the facebow transfer. These pointer positions were transferred onto the surgical models in order to follow splint-determined movements. Case reports are presented to illustrate how the model surgery technique was used to differentiate the repositioning of the orbital rim from the occlusal correction in single segment and combined LeFort III/LeFort I osteotomies.

  20. MFI-molecular sieve membranes:synthesis, characterization and modelling

    OpenAIRE

    Jareman, Fredrik

    2002-01-01

    This work concerns evaluation by permeation measurements and modeling of thin (<2µm) MFI molecular sieve membranes and, to a smaller extent, synthesis of such materials. The membranes have been synthesized on graded a-alumina microfiltration filters using The seed film method. Scanning electron microscopy and x-ray diffraction were used for characterization in addition to permeation measurements. Mathematical models describing membrane flux for real membranes and defect distributions were ...

  1. A Statistical Model for Synthesis of Detailed Facial Geometry

    OpenAIRE

    Golovinskiy, Aleksey; Matusik, Wojciech; Pfister, Hanspeter; Rusinkiewicz, Szymon; Funkhouser, Thomas

    2006-01-01

    Detailed surface geometry contributes greatly to the visual realism of 3D face models. However, acquiring high-resolution face geometry is often tedious and expensive. Consequently, most face models used in games, virtual reality, or computer vision look unrealistically smooth. In this paper, we introduce a new statistical technique for the analysis and synthesis of small three-dimensional facial features, such as wrinkles and pores. We acquire high-resolution face geometry for people across ...

  2. Air quality and climate change, Topic 3 of the Model Inter-Comparison Study for Asia Phase III (MICS-Asia III) - Part 1: Overview and model evaluation

    Science.gov (United States)

    Gao, Meng; Han, Zhiwei; Liu, Zirui; Li, Meng; Xin, Jinyuan; Tao, Zhining; Li, Jiawei; Kang, Jeong-Eon; Huang, Kan; Dong, Xinyi; Zhuang, Bingliang; Li, Shu; Ge, Baozhu; Wu, Qizhong; Cheng, Yafang; Wang, Yuesi; Lee, Hyo-Jung; Kim, Cheol-Hee; Fu, Joshua S.; Wang, Tijian; Chin, Mian; Woo, Jung-Hun; Zhang, Qiang; Wang, Zifa; Carmichael, Gregory R.

    2018-04-01

    Topic 3 of the Model Inter-Comparison Study for Asia (MICS-Asia) Phase III examines how online coupled air quality models perform in simulating high aerosol pollution in the North China Plain region during wintertime haze events and evaluates the importance of aerosol radiative and microphysical feedbacks. A comprehensive overview of the MICS-Asia III Topic 3 study design, including descriptions of participating models and model inputs, the experimental designs, and results of model evaluation, are presented. Six modeling groups from China, Korea and the United States submitted results from seven applications of online coupled chemistry-meteorology models. Results are compared to meteorology and air quality measurements, including data from the Campaign on Atmospheric Aerosol Research Network of China (CARE-China) and the Acid Deposition Monitoring Network in East Asia (EANET). The correlation coefficients between the multi-model ensemble mean and the CARE-China observed near-surface air pollutants range from 0.51 to 0.94 (0.51 for ozone and 0.94 for PM2.5) for January 2010. However, large discrepancies exist between simulated aerosol chemical compositions from different models. The coefficient of variation (SD divided by the mean) can reach above 1.3 for sulfate in Beijing and above 1.6 for nitrate and organic aerosols in coastal regions, indicating that these compositions are less consistent from different models. During clean periods, simulated aerosol optical depths (AODs) from different models are similar, but peak values differ during severe haze events, which can be explained by the differences in simulated inorganic aerosol concentrations and the hygroscopic growth efficiency (affected by varied relative humidity). These differences in composition and AOD suggest that future models can be improved by including new heterogeneous or aqueous pathways for sulfate and nitrate formation under hazy conditions, a secondary organic aerosol (SOA) formation chemical

  3. Suited and Unsuited Hybrid III Impact Testing and Finite Element Model Characterization

    Science.gov (United States)

    Lawrence, C.; Somers, J. T.; Baldwin, M. A.; Wells, J. A.; Newby, N.; Currie, N. J.

    2016-01-01

    NASA spacecraft design requirements for occupant protection are a combination of the Brinkley Dynamic Response Criteria and injury assessment reference values (IARV) extracted from anthropomorphic test devices (ATD). For the ATD IARVs, the requirements specify the use of the 5th percentile female Hybrid III and the 95th percentile male Hybrid III. Each of these ATDs is required to be fitted with an articulating pelvis (also known as the aerospace pelvis) and a straight spine. The articulating pelvis is necessary for the ATD to fit into spacecraft seats, while the straight spine is required as injury metrics for vertical accelerations are better defined for this configuration. Sled testing of the Hybrid III 5th Percentile Female Anthropomorphic Test Device (ATD) was performed at Wright-Patterson Air Force Base (WAPFB). Two 5th Percentile ATDs were tested, the Air Force Research Lab (AFRL) and NASA owned Hybrid III ATDs with aerospace pelvises. Testing was also conducted with a NASA-owned 95th Percentile Male Hybrid III with aerospace pelvis at WPAFB. Testing was performed using an Orion seat prototype provided by Johnson Space Center (JSC). A 5-point harness comprised of 2 inch webbing was also provided by JSC. For suited runs, a small and extra-large Advanced Crew Escape System (ACES) suit and helmet were also provided by JSC. Impact vectors were combined frontal/spinal and rear/lateral. Some pure spinal and rear axis testing was also performed for model validation. Peak accelerations ranged between 15 and 20-g. This range was targeted because the ATD responses fell close to the IARV defined in the Human-Systems Integration Requirements (HSIR) document. Rise times varied between 70 and 110 ms to assess differences in ATD responses and model correlation for different impact energies. The purpose of the test series was to evaluate the Hybrid III ATD models in Orion-specific landing orientations both with and without a spacesuit. The results of these tests were used

  4. Pyrroloindolone synthesis via a Cp*Co(III)-catalyzed redox-neutral directed C-H alkenylation/annulation sequence.

    Science.gov (United States)

    Ikemoto, Hideya; Yoshino, Tatsuhiko; Sakata, Ken; Matsunaga, Shigeki; Kanai, Motomu

    2014-04-09

    A unique synthetic utility of a Cp*Co(III) catalyst in comparison with related Cp*Rh(III) catalysts is described. A C2-selective indole alkenylation/annulation sequence proceeded smoothly with catalytic amount of a [Cp*Co(III)(C6H6)](PF6)2 complex and KOAc. Intramolecular addition of an alkenyl-Cp*Co species to a carbamoyl moiety gave pyrroloindolones in 58-89% yield in one pot. Clear difference was observed between the catalytic activity of the Cp*Co(III) complex and those of Cp*Rh(III) complexes, highlighting the unique nucleophilic activity of the organocobalt species. The Cp*Co(III) catalysis was also suitable for simple alkenylation process of N-carbamoyl indoles, and broad range of alkynes, including terminal alkynes, were applicable to give C2-alkenylated indoles in 50-99% yield. Mechanistic studies on C-H activation step under Cp*Co(III) catalysis with the aid of an acetate unit as well as evaluation of the difference between organo-Co(III) species and organo-Rh(III) species are also described.

  5. Synthesis and characterization of a heptadentate (N4O3 Schiff base ligand and associated La(III, Sm(III and Gd(III complexes, and a theoretical study

    Directory of Open Access Journals (Sweden)

    Sadegh Salehzadeh

    2010-04-01

    Full Text Available A new symmetrical potentially heptadentate (N4O3 Schiff base ligand {N[CH2CH2CH2N=CH(2-OH-5-BrC6H3]3} (H3L6 and associated neutral Gd(III, La(III and Sm(III complexes, were synthesized. The new compounds were characterized by IR spectroscopy, elemental analysis and mass spectrometry in all cases and in the case of ligand also with NMR spectroscopy. The relative capability of H3L6 to encapsulate a lanthanide ion, herein La(III, has been theoretically studied by ab initio restricted Hartree-Fock (RHF and DFT (B3LYP methods. The calculation confirmed that the H3L6 ligand can effectively encapsulate a lanthanide ion and enforce a seven-coordinate geometry.

  6. RF building block modeling: optimization and synthesis

    NARCIS (Netherlands)

    Cheng, W.

    2012-01-01

    For circuit designers it is desirable to have relatively simple RF circuit models that do give decent estimation accuracy and provide sufficient understanding of circuits. Chapter 2 in this thesis shows a general weak nonlinearity model that meets these demands. Using a method that is related to

  7. Modeling and synthesis of strong ground motion

    Indian Academy of Sciences (India)

    Numerical examples are shown for illustration by taking Kutch earthquake-2001 as a case study. 1. ... Ground motion; source mechanism models; empirical Green's functions; seismological models; Kutch earthquake. J. Earth Syst. Sci. 117 ..... hybrid global search method which is a combi- nation of simulated annealing and ...

  8. Simulation model for wind energy storage systems. Volume III. Program descriptions. [SIMWEST CODE

    Energy Technology Data Exchange (ETDEWEB)

    Warren, A.W.; Edsinger, R.W.; Burroughs, J.D.

    1977-08-01

    The effort developed a comprehensive computer program for the modeling of wind energy/storage systems utilizing any combination of five types of storage (pumped hydro, battery, thermal, flywheel and pneumatic). An acronym for the program is SIMWEST (Simulation Model for Wind Energy Storage). The level of detail of SIMWEST is consistent with a role of evaluating the economic feasibility as well as the general performance of wind energy systems. The software package consists of two basic programs and a library of system, environmental, and load components. Volume III, the SIMWEST program description contains program descriptions, flow charts and program listings for the SIMWEST Model Generation Program, the Simulation program, the File Maintenance program and the Printer Plotter program. Volume III generally would not be required by SIMWEST user.

  9. Regulatory activity based risk model identifies survival of stage II and III colorectal carcinoma.

    Science.gov (United States)

    Liu, Gang; Dong, Chuanpeng; Wang, Xing; Hou, Guojun; Zheng, Yu; Xu, Huilin; Zhan, Xiaohui; Liu, Lei

    2017-11-17

    Clinical and pathological indicators are inadequate for prognosis of stage II and III colorectal carcinoma (CRC). In this study, we utilized the activity of regulatory factors, univariate Cox regression and random forest for variable selection and developed a multivariate Cox model to predict the overall survival of Stage II/III colorectal carcinoma in GSE39582 datasets (469 samples). Patients in low-risk group showed a significant longer overall survival and recurrence-free survival time than those in high-risk group. This finding was further validated in five other independent datasets (GSE14333, GSE17536, GSE17537, GSE33113, and GSE37892). Besides, associations between clinicopathological information and risk score were analyzed. A nomogram including risk score was plotted to facilitate the utilization of risk score. The risk score model is also demonstrated to be effective on predicting both overall and recurrence-free survival of chemotherapy received patients. After performing Gene Set Enrichment Analysis (GSEA) between high and low risk groups, we found that several cell-cell interaction KEGG pathways were identified. Funnel plot results showed that there was no publication bias in these datasets. In summary, by utilizing the regulatory activity in stage II and III colorectal carcinoma, the risk score successfully predicts the survival of 1021 stage II/III CRC patients in six independent datasets.

  10. PETRA. The Forecast Model. Synthesis report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-01

    The aim of the PETRA project was to develop a model that could recreate the main aspects involved in the demand for travel. The attainment of this objective requires that the model system should retain a high degree of detail and be based on disaggregate models. This was both to ensure an accurate representation of the underlying behavioural intentions, and allow analysis of the underlying travel demand and related aspects across a number of dimensions. This has been achieved in all main respects. The model system is capable of close reproduction of the observed behaviour and generally responds as expected to changes, exhibiting consistent and plausible reactions. The dis-aggregation of the forecast population, according to the various criteria, allows the model to clearly illustrates the behavioural differences between different population segments. Thus, it seems reasonable to conclude that PETRA is capable of detailed analyses of the distributional and behavioural effects of policy changes. (au) EFP-94. 20 refs.

  11. Gold(I)/Gold(III)-Catalyzed Selective Synthesis of N-Sulfonyl Enaminone Isomers from Sulfonamides and Ynones via Two Distinct Reaction Pathways.

    Science.gov (United States)

    Lee, Dabon; Kim, Sang Min; Hirao, Hajime; Hong, Soon Hyeok

    2017-09-15

    Au-catalyzed chemoselective methods for synthesizing N-sulfonyl enaminones are developed. Two different isomers are obtained in a chemocontrolled manner by employing the different properties of Au(I) and Au(III) catalysts. Hydroamidation and proton-assisted carbonyl activation followed by Meyer-Schuster rearrangement are proposed as the working mechanisms for the reactions. A wide range of substrates afforded moderate to excellent yields and selectivities. These reactions represent the first examples of transition-metal-catalyzed enamine synthesis from sulfonamides and alkynes.

  12. Synthesis, Characterization, and Antimicrobial and Antispermatogenic Activity of Bismuth(III and Arsenic(III Derivatives of Biologically Potent Nitrogen and Sulfur Donor Ligands

    Directory of Open Access Journals (Sweden)

    Latika Dawara

    2012-01-01

    Full Text Available A series of Bi(III and As(III complexes with two N∩S donor ligands, 1-(4-chloro-2-oxo-2H-chromen-3-yl-methylene-thiosemicarbazide (L1H and N′-[1-(2-oxo-2H-chrome-3yl-ethylidene]-hydrazinecarbodithionic acid benzyl ester (L2H have been synthesized by the reaction of BiCl3 and Ph3As with ligands in 1 : 1 and 1 : 2 molar ratios. All the synthesized compounds were characterized by elemental analyses, melting point determinations, and a combination of electronic, IR, 1H NMR, 13C NMR spectroscopic techniques, and X-ray diffraction for structure elucidation. In order to evaluate the effect of metal ions upon chelation, both the ligands and their complexes have been screened for their antimicrobial activity against the various pathogenic bacterial and fungal strains. The metal complexes have shown to be more antimicrobial against the microbial species as compared to free ligands. Both the ligands and their corresponding metal complexes have been tested for their antifertility activity in male albino rats. The marked reduction in sperm motility and density resulted in infertility. Significant alterations were found in biochemical parameters of reproductive organs in treated animals as compared to control group. It is concluded that all these effects may finally impair the fertility of male rats.

  13. Combining oximes with azides to create a novel 1-D [NaCo(III)(2)] system: synthesis, structure and solid-state NMR.

    Science.gov (United States)

    Pathmalingam, Thushan; Habib, Fatemah; Widdifield, Cory M; Loiseau, Francis; Burchell, Tara J; Gorelsky, Serge I; Beauchemin, André M; Bryce, David L; Murugesu, Muralee

    2010-02-14

    The synthesis and structure of a novel complex with the formula [NaCo(III)(2)(dmo)(2)(mu-N(3))(3)(N(3))(2)](infinity), , are reported. Complex was synthesized from the reaction of 1-(dimethylamino)propan-2-one oxime (Hdmo), CoCl(2).6H(2)O, and NaN(3) in MeOH. It crystallizes in the monoclinic space group C2/c. The molecular structure consists of one Na(I) and two Co(III) ions bridged by two oxime ligands, two end-to-end azide and three end-on azide anions. The units are linked, forming a 1-D chain. This complex was characterized by UV-Vis spectroscopy where the data confirm the presence of low-spin Co(III) ions. Solid-state (23)Na NMR experiments indicate the presence of one magnetically unique site in the repeating unit, that sample purity in the bulk powdered form is high, and that it possesses microcrystalline order. Solid-state (59)Co NMR experiments at ultra-high field (B(0) = 21.1 T) are in agreement with the structure obtained through X-ray crystallography where the Co(III) ions are coordinated to five nitrogen atoms as well as an oxygen atom.

  14. NATO Reference Mobility Model (NRMM) Modeling of the DEMO III Experimental Unmanned Ground Vehicle (XUV)

    National Research Council Canada - National Science Library

    Vong, Timothy

    1999-01-01

    The Advanced Weapons Concepts Branch, Army Research Laboratory (ARL), was asked to assess and evaluate the predicted cross-country performance of the current DEMO III Experimental Unmanned Ground Vehicle (XUV...

  15. Solution chemistry of Mo(III) and Mo(IV): Thermodynamic foundation for modeling localized corrosion

    International Nuclear Information System (INIS)

    Wang Peiming; Wilson, Leslie L.; Wesolowski, David J.; Rosenqvist, Joergen; Anderko, Andrzej

    2010-01-01

    To investigate the behavior of molybdenum dissolution products in systems that approximate localized corrosion environments, solubility of Mo(III) in equilibrium with solid MoO 2 has been determined at 80 deg. C as a function of solution acidity, chloride concentration and partial pressure of hydrogen. The measurements indicate a strong increase in solubility with acidity and chloride concentration and a weak effect of hydrogen partial pressure. The obtained results have been combined with literature data for systems containing Mo(III), Mo(IV), and Mo(VI) in solutions to develop a comprehensive thermodynamic model of aqueous molybdenum chemistry. The model is based on a previously developed framework for simulating the properties of electrolyte systems ranging from infinite dilution to solid saturation or fused salt limit. To reproduce the measurements, the model assumes the presence of a chloride complex of Mo(III) (i.e., MoCl 2+ ) and hydrolyzed species (MoOH 2+ , Mo(OH) 2 + , and Mo(OH) 3 0 ) in addition to the Mo 3+ ion. The model generally reproduces the experimental data within experimental scattering and provides a tool for predicting the phase behavior and speciation in complex, concentrated aqueous solutions. Thus, it provides a foundation for simulating the behavior of molybdenum species in localized corrosion environments.

  16. Bianchi Type-III Cosmological Models in Lyra's Geometry in the Presence of Massive Scalar Field

    Science.gov (United States)

    Singh, J. K.; Rani, Sarita

    2015-02-01

    Spatially homogeneous and totally anisotropic Bianchi type-III cosmological models in the theory based on Lyra's geometry in Gauss normal gauge in the presence of an attractive massive scalar field have been investigated. To get the deterministic model in terms of cosmic time, it has been assumed that the expansion scalar Θ in the models is proportional to the shear scalar σ. Two models, one with variable deceleration parameter and another with constant deceleration parameter have been discussed. To discuss the model with constant deceleration parameter, we have used the special law of variation for Hubble's parameter proposed by (Berman Nuovo Cimento 74B, 184, 1983). The physical and geometrical properties of the models have been discussed. The energy conditions of the models are verified. It has been concluded that one of the universe models approaches to isotropy through the evolution of the universe, in some special cases.

  17. Voice Quality Modelling for Expressive Speech Synthesis

    Directory of Open Access Journals (Sweden)

    Carlos Monzo

    2014-01-01

    Full Text Available This paper presents the perceptual experiments that were carried out in order to validate the methodology of transforming expressive speech styles using voice quality (VoQ parameters modelling, along with the well-known prosody (F0, duration, and energy, from a neutral style into a number of expressive ones. The main goal was to validate the usefulness of VoQ in the enhancement of expressive synthetic speech in terms of speech quality and style identification. A harmonic plus noise model (HNM was used to modify VoQ and prosodic parameters that were extracted from an expressive speech corpus. Perception test results indicated the improvement of obtained expressive speech styles using VoQ modelling along with prosodic characteristics.

  18. Synthesis of novel fluorescent probe Tb(III)-7-carboxymethoxy-4-methylcoumarin complex for sensing of DNA

    Energy Technology Data Exchange (ETDEWEB)

    Hussein, Belal H.M., E-mail: belalhussein102@yahoo.com [Department of Chemistry, Faculty of Science, Suez Canal University, Ismailia (Egypt); Azab, Hassan A. [Department of Chemistry, Faculty of Science, Suez Canal University, Ismailia (Egypt); Fathalla, Walid [Department of Mathematical and Physical Sciences, Faculty of Engineering, Port-Said University, Port-Said (Egypt); Ali, Sherin A.M. [Department of Mathematical and Physical Sciences, Faculty of Engineering, Suez Canal University, Ismailia (Egypt)

    2013-02-15

    New fluorescent probe Tb(III) (7-carboxymethoxy-4-methylcoumarin)2(SCN) (C2H5OH)(H2O) was synthesized and characterized by spectroscopy and thermal analysis. The absorption and fluorescence spectra of 7-carboxymethoxy-4-methylcoumarin (CMMC) and Tb(III)-CMMC complex have been measured in different solvents. The interactions of Tb(III)-CMMC complex with calf thymus nucleic acid (CT-DNA) have been investigated using steady state fluorescence measurements. The changes in the fluorescence intensity have been used for the quantitative determination of DNA with LOD of 3.45 ng in methanol-water (9:1, v/v). The association constants of DNA with Tb(III)-CMMC complex was found to be 2.62 Multiplication-Sign 1010 M{sup -1}. - Highlights: Black-Right-Pointing-Pointer New fluorescent probe Terbium (III)-7-carboxy methoxy-4-methylcoumarin complex has been synthesized and characterized. Black-Right-Pointing-Pointer FTIR spectrum of Tb(III)-complex shows a characteristic band for thiocyanate group. Black-Right-Pointing-Pointer DNA interaction with Terbium (III)-7-carboxy methoxy-4-methylcoumarin has been studied by fluorescence techniques. Black-Right-Pointing-Pointer The change in the fluorescence intensity has been used for the quantitative determination of DNA. Black-Right-Pointing-Pointer The result was better than most of the well-known methods including the ethidium bromide method.

  19. Synthesis, Characterization, DNA Interaction, and Antitumor Activities of La (III) Complex with Schiff Base Ligand Derived from Kaempferol and Diethylenetriamine.

    Science.gov (United States)

    Wang, Qin; Huang, Yu; Zhang, Jin-Sheng; Yang, Xin-Bin

    2014-01-01

    A novel La (III) complex, [LaL(H2O)3]NO3 ·3H2O, with Schiff base ligand L derived from kaempferol and diethylenetriamine, has been synthesized and characterized by elemental analysis, IR, UV-visible, (1)H NMR, thermogravimetric analysis, and molar conductance measurements. The fluorescence spectra, circular dichroism spectra, and viscosity measurements and gel electrophoresis experiments indicated that the ligand L and La (III) complex could bind to CT-DNA presumably via intercalative mode and the La (III) complex showed a stronger ability to bind and cleave DNA than the ligand L alone. The binding constants (K b ) were evaluated from fluorescence data and the values ranged from 0.454 to 0.659 × 10(5) L mol(-1) and 1.71 to 17.3 × 10(5) L mol(-1) for the ligand L and La (III) complex, respectively, in the temperature range of 298-310 K. It was also found that the fluorescence quenching mechanism of EB-DNA by ligand L and La (III) complex was a static quenching process. In comparison to free ligand L, La (III) complex exhibited enhanced cytotoxic activities against tested tumor cell lines HL-60 and HepG-2, which may correlate with the enhanced DNA binding and cleaving abilities of the La (III) complex.

  20. Molecular model of a type III secretion system needle: Implications for host-cell sensing.

    Science.gov (United States)

    Deane, Janet E; Roversi, Pietro; Cordes, Frank S; Johnson, Steven; Kenjale, Roma; Daniell, Sarah; Booy, Frank; Picking, William D; Picking, Wendy L; Blocker, Ariel J; Lea, Susan M

    2006-08-15

    Type III secretion systems are essential virulence determinants for many Gram-negative bacterial pathogens. The type III secretion system consists of cytoplasmic, transmembrane, and extracellular domains. The extracellular domain is a hollow needle protruding above the bacterial surface and is held within a basal body that traverses both bacterial membranes. Effector proteins are translocated, via this external needle, directly into host cells, where they subvert normal cell functions to aid infection. Physical contact with host cells initiates secretion and leads to formation of a pore, thought to be contiguous with the needle channel, in the host-cell membrane. Here, we report the crystal structure of the Shigella flexneri needle subunit MxiH and a complete model for the needle assembly built into our three-dimensional EM reconstruction. The model, combined with mutagenesis data, reveals that signaling of host-cell contact is relayed through the needle via intersubunit contacts and suggests a mode of binding for a tip complex.

  1. Sound Synthesis of Objects Swinging through Air Using Physical Models

    Directory of Open Access Journals (Sweden)

    Rod Selfridge

    2017-11-01

    Full Text Available A real-time physically-derived sound synthesis model is presented that replicates the sounds generated as an object swings through the air. Equations obtained from fluid dynamics are used to determine the sounds generated while exposing practical parameters for a user or game engine to vary. Listening tests reveal that for the majority of objects modelled, participants rated the sounds from our model as plausible as actual recordings. The sword sound effect performed worse than others, and it is speculated that one cause may be linked to the difference between expectations of a sound and the actual sound for a given object.

  2. Hydrogencyanamide-bridged one-dimensional polymers built on Mn(III)-Schiff base fragments: synthesis, structure, and magnetism.

    Science.gov (United States)

    Yuan, Mei; Zhao, Fei; Zhang, Wen; Pan, Feng; Wang, Zhe-Ming; Gao, Song

    2007-01-01

    The ability of NCNH(-) to construct transition metal coordination polymers and to transmit magnetic coupling was investigated. By introduction of various tetradentate Schiff base ligands (L) and different solvents (S), nine NCNH(-)-bridged manganese(III) coordination complexes were obtained. Their structures can be divided into three types: I) NCNH-bridged chains built on mononuclear [Mn(III)(L)] units, [Mn(III)(L)(mu(1,3)-NCNH)](n) (L=5-Brsalen (1), 5-Clsalen (2)); II) NCNH-bridged chains built on dinuclear [Mn(III) (2)(L)(2)] units, complexes 3-8, [Mn(III) (2)(L)(2)(mu(1,3)-NCNH)]ClO(4)S (L=salen, 5-Fsalen, 5-Clsalen, 5-OCH(3)salen; S=CH(3)OH or C(2)H(5)OH); III) NCNH-bridged Mn(III) dimers linked by hydrogen bonds into a 1D polymer, {[Mn(III)(3-OCH(3)salen)(H(2)O)](2)(mu(1,3)-NCNH)}ClO(4) x 0.5 H(2)O (9, salen=N,N'-bis(salicylidene)-1,2-diaminoethane). In these complexes, the N[triple chemical bond]C--NH(-) resonance structure dominates the bonding mode of the NCNH(-) ligand adopting the mu(1,3)-bridging mode. Magnetic characterization shows that the asymmetric NCNH(-) bridge transmits antiferromagnetic interaction between Mn(III) ions and often favors the weak ferromagnetism caused by spin canting in these one-dimensional chains. However, these complexes exhibit different magnetic behaviors at low temperatures.

  3. High-field EPR investigations of Mn(III)Mn(IV) and Mn(II)Mn(III) states of dimanganese catalase and related model systems.

    Science.gov (United States)

    Teutloff, Christian; Schäfer, Kai-Oliver; Sinnecker, Sebastian; Barynin, Vladimir; Bittl, Robert; Wieghardt, Karl; Lendzian, Friedhelm; Lubitz, Wolfgang

    2005-11-01

    Multi-frequency EPR experiments at 9, 34 and 94 GHz are reported on the antiferromagnetically coupled mixed valence Mn(II)Mn(III) complex of manganese catalase and on several dinuclear manganese model systems. They are compared with similar experiments obtained earlier for the Mn(III)Mn(IV) states. It is demonstrated how accurate information on the G- and 55Mn hyperfine tensors can be derived from this approach. Furthermore, the effect of oxidation state, planarity of the manganese-oxygen core and the type of ligands bridging the manganese ions on the magnetic resonance parameters and the related electronic structure is investigated. 'Broken-symmetry' density functional calculations on two Mn(III)Mn(IV) complexes, including the superoxidized state of the catalase, are presented. The agreement between calculated and experimental EPR parameters and complex geometries is remarkably good. Implications of these results for the structure and function of the dimanganese catalase are discussed. Copyright 2005 John Wiley & Sons, Ltd

  4. String cloud cosmologies for Bianchi type-III models with electromagnetic field

    Science.gov (United States)

    Tripathy, S. K.; Sahu, S. K.; Routray, T. R.

    2008-06-01

    The Saez-Ballester field equations for spatially homogeneous and anisotropic Bianchi type-III cosmological models have been solved for pure geometric cosmic string cloud pervading the universe either in the absence or in presence of electromagnetic field. It has been established here that the model does not survive for geometric cosmic string cloud pervading the universe when there is no electromagnetic field. But in presence of electromagnetic field the model can have plausible solutions fostering the idea that strings forming the surface of the world sheet have to co-exist with electromagnetic field.

  5. Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

    Directory of Open Access Journals (Sweden)

    Nour E. A. Abdel-Sattar

    2017-01-01

    Full Text Available This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

  6. OPTIMASI PEMILIHAN LOKASI FASILITAS PENGOLAHAN LIMBAH ELEKTRONIK (E-WASTE DI INDONESIA DENGAN MODEL ELECTRE III

    Directory of Open Access Journals (Sweden)

    Pertiwi Andarani

    2015-01-01

    Full Text Available Limbah elektronik adalah masalah yang muncul di Indonesia karena mengandung bahan yang berpotensi berbahaya. Dalam rangka menciptakan manajemen yang ramah lingkungan dari limbah elektronik, fasilitas yang memadai diperlukan. Tujuan dari penelitian ini adalah untuk memilih lokasi yang optimal untuk mengembangkan fasilitas pengolahan limbah elektronik (FLPE. Pemilihan lokasi yang optimal dilakukan dengan menggunakan metode model ELECTRE III. ELECTRE adalah keluarga metode analisis keputusan multi-kriteria yang berasal di Eropa. Kriteria yang dipilih untuk analisis ini adalah penduduk setempat, penduduk yang dilayani, persentase belanja bulanan, harga rata-rata rumah tangga per unit, populasi pengangguran, status finansial dari penduduk lokal, jarak dari fasilitas yang telah ada, dan jarak dari pelabuhan terdekat. ELECTRE III membutuhkan penentuan tiga ambang batas, yaitu ambang kelalaian (q, ambang batas preferensi (p, dan ambang veto (v dalam upaya untuk lebih beradaptasi dengan ketidakpastian. Bobot masing-masing kriteria yang ditentukan sesuai dengan kepentingan relatif terhadap kriteria lain. Lokasi optimal untuk FPLE adalah Provinsi Banten berdasarkan model ELECTRE III.   Kata Kunci: limbah elektronik, fasilitas, optimasi, ELECTRE Abstract E-waste is an emerging issue in Indonesia due to its potentially hazardous content and some precious metal. In order to create an environmentally sound management of e-waste, a facility is necessary. The objectives of this study are to to select the optimal location of e-waste dismantling and sorting facility (DSF/FLPE.  The optimal location selection was conducted using the method of ELECTRE III model. ELECTRE is a family of multi-criteria decision analysis methods that originated in Europe. The criteria chosen for this analysis are local population, population served, the percentage of monthly expenditure, average household price per unit, unemployed population, financial status of the local population

  7. Two Dimensional Modeling of III-V Heterojunction Gate All Around Tunnel Field Effect Transistor

    OpenAIRE

    Manjula Vijh; R.S. Gupta; Sujata Pandey

    2017-01-01

    Tunnel Field Effect Transistor is one of the extensively researched semiconductor devices, which has captured attention over the conventional Metal Oxide Semiconductor Field Effect Transistor. This device, due to its varied advantages, is considered in applications where devices are scaled down to deep sub-micron level. Like MOSFETs, many geometries of TFETs have been studied and analyzed in the past few years. This work, presents a two dimensional analytical model for a III-V Heterojunction ...

  8. Synthesis, magnetic and spectral studies of lanthanide(III) chloride complexes of hydrazones of isonicotinic acid hydrazide

    International Nuclear Information System (INIS)

    Agarwal, R.K.; Agarwal, Himanshu; Prasad, Ram

    1996-01-01

    The synthesis, magnetic and spectral properties of trivalent lanthanide chlorides with N-isonicotinamidobenzalaldimine (INH-BENZ), N-isonicotinamidoanisalaldimine (INH-ANSL) and N-isonicotinamido-p-dimethylaminobenzalaldimine (INH-PDAB) are described. 13 refs., 2 tabs

  9. Bianchi VI{sub 0} and III models: self-similar approach

    Energy Technology Data Exchange (ETDEWEB)

    Belinchon, Jose Antonio, E-mail: abelcal@ciccp.e [Departamento de Fisica, ETS Arquitectura, UPM, Av. Juan de Herrera 4, Madrid 28040 (Spain)

    2009-09-07

    We study several cosmological models with Bianchi VI{sub 0} and III symmetries under the self-similar approach. We find new solutions for the 'classical' perfect fluid model as well as for the vacuum model although they are really restrictive for the equation of state. We also study a perfect fluid model with time-varying constants, G and LAMBDA. As in other studied models we find that the behaviour of G and LAMBDA are related. If G behaves as a growing time function then LAMBDA is a positive decreasing time function but if G is decreasing then LAMBDA{sub 0} is negative. We end by studying a massive cosmic string model, putting special emphasis in calculating the numerical values of the equations of state. We show that there is no SS solution for a string model with time-varying constants.

  10. BWR Mark III containment analyses using a GOTHIC 8.0 3D model

    International Nuclear Information System (INIS)

    Jimenez, Gonzalo; Serrano, César; Lopez-Alonso, Emma; Molina, M del Carmen; Calvo, Daniel; García, Javier; Queral, César; Zuriaga, J. Vicente; González, Montserrat

    2015-01-01

    Highlights: • The development of a 3D GOTHIC code model of BWR Mark-III containment is described. • Suppression pool modelling based on the POOLEX STB-20 and STB-16 experimental tests. • LOCA and SBO transient simulated to verify the behaviour of the 3D GOTHIC model. • Comparison between the 3D GOTHIC model and MAAP4.07 model is conducted. • Accurate reproduction of pre severe accident conditions with the 3D GOTHIC model. - Abstract: The purpose of this study is to establish a detailed three-dimensional model of Cofrentes NPP BWR/6 Mark III containment building using the containment code GOTHIC 8.0. This paper presents the model construction, the phenomenology tests conducted and the selected transient for the model evaluation. In order to study the proper settings for the model in the suppression pool, two experiments conducted with the experimental installation POOLEX have been simulated, allowing to obtain a proper behaviour of the model under different suppression pool phenomenology. In the transient analyses, a Loss of Coolant Accident (LOCA) and a Station Blackout (SBO) transient have been performed. The main results of the simulations of those transients were qualitative compared with the results obtained from simulations with MAAP 4.07 Cofrentes NPP model, used by the plant for simulating severe accidents. From this comparison, a verification of the model in terms of pressurization, asymmetric discharges and high pressure release were obtained. The completeness of this model has proved to adequately simulate the thermal hydraulic phenomena which occur in the containment during accidental sequences

  11. Synthesis, Spectroscopic Studies and Biological Activities of Mixed Metal (III Complexes of Uracil with 1, 10-Phenanthroline

    Directory of Open Access Journals (Sweden)

    Shatha M. H.Obaid

    2017-09-01

    Full Text Available New complexes of the [M(Ura(Phen(OH2Cl2]Cl.2H2O type, where (Ura uracil ; (Phen 1,10-phenanthroline hydrate; M (Cr+3 , Fe+3 and La+3 were synthesized from mix ligand and characterized . These complexes have been characterized by the elemental micro analysis, spectral (FT-IR., UV-Vis, 1HNMR, 13CNMR and Mass and magnetic susceptibility as well the molar conductive mensuration. Cr+3, Fe+3 and La+3- complexes of six–coordinated were proposed for the insulated for three metal(III complexes for molecular formulas following into uracil property and 1,10-phenanthroline hydrate present . The proposed molecular structure for all metal (III complexes is octahedral geometries .The biological activity was tested of metal(III salts, ligands as well as metal(III complexes to the pathogenic bacteria as well as the antifungal activity has been studied .

  12. Yttrium (III chloride catalyzed Mannich reaction: An efficient procedure for the synthesis of β-amino carbonyl compounds

    Directory of Open Access Journals (Sweden)

    Venkateswarlu Yekkirala

    2014-12-01

    Full Text Available Yttrium (III chloride catalyzed Mannich reaction of aldehydes with ketones and amines in acetonitrile at reflux temperature to give various β-amino carbonyl compounds in very good yields.

  13. Mathematical Model of Synthesis Catalyst with Local Reaction Centers

    Directory of Open Access Journals (Sweden)

    I. V. Derevich

    2017-01-01

    Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

  14. Synthesis, crystal structure, fluorescent and antioxidation properties of cerium(III) and europium(III) complexes with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine

    International Nuclear Information System (INIS)

    Tang, Xia; Shi, Xinkui; Xu, Yuling; Shen, Kesheng; Mao, Shanshan; Wu, Huilu

    2017-01-01

    Two aliphatic ether Schiff base lanthanide complexes (Ln = Eu, Ce) with bis(3-methoxysalicylidene)-3-oxapentane-1,5-diamine (Bod), were synthesized and characterized by physicochemical and spectroscopic methods. [Eu(Bod)(NO 3 ) 3 ] (1) is a discrete mononuclear species and [Ce(Bod)(NO 3 ) 3 DMF] ∞ (2) exhibits an inorganic coordination polymer. In the two complexes, the metal ions both are ten-coordinated and the geometric structure around the Ln III atom can be described as distorted hexadecahedron. Under excitation at room temperature, the red shift in the fluorescence band of the ligand in the complexes compared with that of the free ligand can be attributed to coordination of the rare earth ions to the ligand. Moreover, the antioxidant activities of the two complexes were investigated. The results demonstrated that the complexes have better scavenging activity than both the ligand and the usual antioxidants on the hydroxyl and superoxide radicals. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. PIO I-II tendencies. Part 2. Improving the pilot modeling

    Directory of Open Access Journals (Sweden)

    Ioan URSU

    2011-03-01

    Full Text Available The study is conceived in two parts and aims to get some contributions to the problem ofPIO aircraft susceptibility analysis. Part I, previously published in this journal, highlighted the mainsteps of deriving a complex model of human pilot. The current Part II of the paper considers a properprocedure of the human pilot mathematical model synthesis in order to analyze PIO II typesusceptibility of a VTOL-type aircraft, related to the presence of position and rate-limited actuator.The mathematical tools are those of semi global stability theory developed in recent works.

  16. Texture synthesis models and material perception in the visual periphery

    Science.gov (United States)

    Balas, Benjamin

    2015-03-01

    The feature vocabularies used to support texture synthesis algorithms are increasingly being used to examine various aspects of human visual perception. These algorithms offer both a rich set of features that are typically sufficient to capture the appearance of complex natural inputs and a means of carrying out psychophysical experiments using synthetic textures as a proxy for the transformations ostensibly carried out by the visual system when processing natural images using summary statistics. Texture synthesis algorithms have recently been successfully applied to a wide range of visual tasks including texture perception, visual crowding, visual search, among others. Presently, we used both nonparametric and parametric texture synthesis models to investigate the nature of material perception in the visual periphery. We asked participants to classify images of four natural materials (metal, stone, water, and wood) when briefly presented in the visual periphery and compared the errors made under these viewing conditions to the errors made when judging the material category of synthetic images made from the original targets. We found that the confusions made under these two scenarios were substantially different, suggesting that these particular models do not appear to account for material perception in the periphery.

  17. Modeling consonant-vowel coarticulation for articulatory speech synthesis.

    Directory of Open Access Journals (Sweden)

    Peter Birkholz

    Full Text Available A central challenge for articulatory speech synthesis is the simulation of realistic articulatory movements, which is critical for the generation of highly natural and intelligible speech. This includes modeling coarticulation, i.e., the context-dependent variation of the articulatory and acoustic realization of phonemes, especially of consonants. Here we propose a method to simulate the context-sensitive articulation of consonants in consonant-vowel syllables. To achieve this, the vocal tract target shape of a consonant in the context of a given vowel is derived as the weighted average of three measured and acoustically-optimized reference vocal tract shapes for that consonant in the context of the corner vowels /a/, /i/, and /u/. The weights are determined by mapping the target shape of the given context vowel into the vowel subspace spanned by the corner vowels. The model was applied for the synthesis of consonant-vowel syllables with the consonants /b/, /d/, /g/, /l/, /r/, /m/, /n/ in all combinations with the eight long German vowels. In a perception test, the mean recognition rate for the consonants in the isolated syllables was 82.4%. This demonstrates the potential of the approach for highly intelligible articulatory speech synthesis.

  18. Negative emotionality across diagnostic models: RDoC, DSM-5 Section III, and FFM.

    Science.gov (United States)

    Gore, Whitney L; Widiger, Thomas A

    2018-03-01

    The research domain criteria (RDoC) were established in an effort to explore underlying dimensions that cut across many existing disorders and to provide an alternative to the Diagnostic and Statistical Manual of Mental Disorders, Fifth Edition (DSM-5). One purpose of the present study was to suggest a potential alignment of RDoC negative valence with 2 other dimensional models of negative emotionality: five-factor model (FFM) neuroticism and the DSM-5 Section III negative affectivity. A second purpose of the study, though, was to compare their coverage of negative emotionality, more specifically with respect to affective instability. Participants were adult community residents (N = 90) currently in mental health treatment. Participants received self-report measures of RDoC negative valence, FFM neuroticism, and DSM-5 Section III negative affectivity, along with measures of affective instability, borderline personality disorder, and impairment. Findings suggested that RDoC negative valence is commensurate with FFM neuroticism and DSM-5 Section III negative affectivity, and it would be beneficial if it was expanded to include affective instability. (PsycINFO Database Record (c) 2018 APA, all rights reserved).

  19. Serotonin synthesis, release and reuptake in terminals: a mathematical model

    Directory of Open Access Journals (Sweden)

    Best Janet

    2010-08-01

    Full Text Available Abstract Background Serotonin is a neurotransmitter that has been linked to a wide variety of behaviors including feeding and body-weight regulation, social hierarchies, aggression and suicidality, obsessive compulsive disorder, alcoholism, anxiety, and affective disorders. Full understanding of serotonergic systems in the central nervous system involves genomics, neurochemistry, electrophysiology, and behavior. Though associations have been found between functions at these different levels, in most cases the causal mechanisms are unknown. The scientific issues are daunting but important for human health because of the use of selective serotonin reuptake inhibitors and other pharmacological agents to treat disorders in the serotonergic signaling system. Methods We construct a mathematical model of serotonin synthesis, release, and reuptake in a single serotonergic neuron terminal. The model includes the effects of autoreceptors, the transport of tryptophan into the terminal, and the metabolism of serotonin, as well as the dependence of release on the firing rate. The model is based on real physiology determined experimentally and is compared to experimental data. Results We compare the variations in serotonin and dopamine synthesis due to meals and find that dopamine synthesis is insensitive to the availability of tyrosine but serotonin synthesis is sensitive to the availability of tryptophan. We conduct in silico experiments on the clearance of extracellular serotonin, normally and in the presence of fluoxetine, and compare to experimental data. We study the effects of various polymorphisms in the genes for the serotonin transporter and for tryptophan hydroxylase on synthesis, release, and reuptake. We find that, because of the homeostatic feedback mechanisms of the autoreceptors, the polymorphisms have smaller effects than one expects. We compute the expected steady concentrations of serotonin transporter knockout mice and compare to

  20. A note on tilted Bianchi type VIh models: the type III bifurcation

    Science.gov (United States)

    Coley, A. A.; Hervik, S.

    2008-10-01

    In this note we complete the analysis of Hervik, van den Hoogen, Lim and Coley (2007 Class. Quantum Grav. 24 3859) of the late-time behaviour of tilted perfect fluid Bianchi type III models. We consider models with dust, and perfect fluids stiffer than dust, and eludicate the late-time behaviour by studying the centre manifold which dominates the behaviour of the model at late times. In the dust case, this centre manifold is three-dimensional and can be considered a double bifurcation as the two parameters (h and γ) of the type VIh model are varied. We therefore complete the analysis of the late-time behaviour of tilted ever-expanding Bianchi models of types I VIII.

  1. Population Synthesis Models for Normal Galaxies with Dusty Disks

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    2003-09-01

    Full Text Available To investigate the SEDs of galaxies considering the dust extinction processes in the galactic disks, we present the population synthesis models for normal galaxies with dusty disks. We use PEGASE (Fioc & Rocca-Volmerange 1997 to model them with standard input parameters for stars and new dust parameters. We find that the model results are strongly dependent on the dust parameters as well as other parameters (e.g. star formation history. We compare the model results with the observations and discuss about the possible explanations. We find that the dust opacity functions derived from studies of asymptotic giant branch stars are useful for modeling a galaxy with a dusty disk.

  2. Synthesis, characterization and single crystal X-ray analysis of chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III

    Directory of Open Access Journals (Sweden)

    H.P.S. Chauhan

    2015-07-01

    Full Text Available The title compound chlorobis(N,N-dimethyldithiocarbamato-S,S′antimony(III has been prepared in distilled acetonitrile and characterized by physicochemical [melting point and molecular weight determination, elemental analysis (C, H, N, S & Sb], spectral [FT–IR, far IR, NMR (1H & 13C] studies. The crystal and molecular structure was further confirmed using single crystal X-ray diffraction analysis which features a five-coordinate geometry for antimony(III within a ClS4 donor set. The distortion in the co-planarity of ClSbS3 evidences the stereochemical influence exerts by the lone pair of electrons on antimony(III. Two centrosymmetrically related molecule held together via C–H···Cl secondary interaction result in molecular aggregation of the compound.

  3. Synthesis, characterization, thermal and electrical conductance studies of La(III) complexes with 3-substituted triazole Schiff bases

    International Nuclear Information System (INIS)

    Siddappa, K.; Angadi, S.D.; Shikkargol, R.K.

    2009-01-01

    Lanthanum (III) complexes of Schiff bases of 3-aminomethyl-4-amino-5-mercapto-l, 2, 4-triazole (I-IV) and 3-methyl- 4-amino-5-mercapto-l, 2, 4-triazole (V-VIII) have been synthesized and characterised by elemental analysis, spectral and thermal studies. The molar conductance measurement indicates that they are non-electrolytes. The elemental analysis for these complexes shows that the ligands (I-IV) form, the complexes of the type ML.C1.H 2 O (where L is a doubly deprotonated ligand) whereas ligands (V-VIII) forms the complexes of the type ML 2 .C1.H 2 O (where L is singly deprotonated ligand). In all the complexes La (III) ion shows coordination number of six.. The DC electrical conductivity of La(III) complexes shows semiconductive nature. (author)

  4. A Novel Framework Antimony (III) Phosphate: Synthesis and Structure of NaSb 3O 2(PO 4) 2

    Science.gov (United States)

    Adair, Brian A.; de Delgado, Graciela Díaz; Miguel Delgado, J.; Cheetham, Anthony K.

    2000-04-01

    The antimony (III) phosphate, NaSb3O2(PO4)2, is a framework structure built from SbIII and PV centers; orthorhombic, space group Pca21 (No. 29), a=13.944(3), b=6.6822(13), c=20.886(4) Å, V=1946.1(7) Å3, Z=8. Stereochemically active lone pairs of electrons associated with SbIIIO5 and SbIIIO4 polyhedra point into eight-ring channels, approximately 5×7 Å2, which dominate the architecture of the title compound. Charge-compensating sodium cations occupy the remaining space in the channels.

  5. A model of high-affinity antibody binding to type III group B Streptococcus capsular polysaccharide.

    Science.gov (United States)

    Wessels, M R; Muñoz, A; Kasper, D L

    1987-12-01

    We recently reported that the single repeating-unit pentasaccharide of type III group B Streptococcus (GBS) capsular polysaccharide is only weakly reactive with type III GBS antiserum. To further elucidate the relationship between antigen-chain length and antigenicity, tritiated oligosaccharides derived from type III capsular polysaccharide were used to generate detailed saturation binding curves with a fixed concentration of rabbit antiserum in a radioactive antigen-binding assay. A graded increase in affinity of antigen-antibody binding was seen as oligosaccharide size increased from 2.6 repeating units to 92 repeating units. These differences in affinity of antibody binding to oligosaccharides of different molecular size were confirmed by immunoprecipitation and competitive ELISA, two independent assays of antigen-antibody binding. Analysis of the saturation binding experiment indicated a difference of 300-fold in antibody-binding affinity for the largest versus the smallest tested oligosaccharides. Unexpectedly, the saturation binding values approached by the individual curves were inversely related to oligosaccharide chain length on a molar basis but equivalent on a weight basis. This observation is compatible with a model in which binding of an immunoglobulin molecule to an antigenic site on the polysaccharide facilitates subsequent binding of antibody to that antigen.

  6. Model studies of methanol synthesis on copper catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, J.; Nakamura, I.; Uchijima, T. [Univ. of Tsukuba, Ibaraki (Japan); Watanabe, T. [Research Inst. of Innovative Technology for Earth, Kyoto (Japan); Fujitani, T. [National Inst. for Resources and Environment, Ibaraki (Japan)

    1996-12-31

    The synthesis of methanol by the hydrogenation of CO{sub 2} over Zn-deposited and Zn-free copper surfaces has been studied using an XPS apparatus combined with a high-pressure flow reactor (18 atm). It was shown that the Zn deposited on Cu(111) and poly-Cu acted as a promoter for methanol synthesis, while the Zn on Cu(110) and Cu(100) had no such a promotional effect. The turnover frequency (TOF) for Zn/Cu(111) linearly increased with Zn coverage below {Theta}Zn--0.19, and then decreased above {Theta}Zn=0.20. The optimum TOF obtained at {Theta}Zn--0-19 was thirteen-fold larger than TOF for the Zn-free Cu(111) surface. On the other hand, no promotional effect of Zn was observed for the reverse water-gas shift reaction on all the surfaces. The results indicate the formation of special sites for methanol synthesis on Zn/Cu(111). The Zn-deposited Cu(111) can be regarded as a model of Cu/ZnO catalysts because the TOF and the activation energy for methanol formation over the Zn-deposited Cu(111) were in fairly good agreement with those for the Cu/ZnO powder catalysts. The post-reaction surface analysis by XPS showed the formation of formate species (HCOOa). The formate coverage was proportional to the activity for methanol formation below {Theta}Zn=0.20, suggesting that the hydrogenation of the formate species is the rate-determining step of methanol formation. The formate species was stabilized by Zn species on Cu(111) in the absence of ZnO species. STM results on the Zn-deposited Cu(111) suggested the formation of a Cu-Zn surface alloy. The presence of special sites for methanol synthesis was also indicated in the results of powder catalysts.

  7. Synthesis, Crystal Structures, Magnetic Properties, and Theoretical Investigation of a New Series of NiII-LnIII-WVHeterotrimetallics: Understanding the SMM Behavior of Mixed Polynuclear Complexes.

    Science.gov (United States)

    Vieru, Veacheslav; Pasatoiu, Traian D; Ungur, Liviu; Suturina, Elizaveta; Madalan, Augustin M; Duhayon, Carine; Sutter, Jean-Pascal; Andruh, Marius; Chibotaru, Liviu F

    2016-12-05

    The polynuclear compounds containing anisotropic metal ions often exhibit efficient barriers for blocking of magnetization at fairly arbitrary geometries. However, at variance with mononuclear complexes, which usually become single-molecule magnets (SMM) under the sole requirement of a highly axial crystal field at the metal ion, the factors influencing the SMM behavior in polynuclear complexes, especially, with weakly axial magnetic ions, still remain largely unrevealed. As an attempt to clarify these conditions, we present here the synthesis, crystal structures, magnetic behavior, and ab initio calculations for a new series of Ni II -Ln III -W V trimetallics, [(CN) 7 W(CN)Ni(H 2 O)(valpn)Ln(H 2 O) 4 ]·H 2 O (Ln = Y 1, Eu 2, Gd 3, Tb 4, Dy 5, Lu 6). The surprising finding is the absence of the magnetic blockage even for compounds involving strongly anisotropic Dy III and Tb III metal ions. This is well explained by ab initio calculations showing relatively large transversal components of the g-tensor in the ground exchange Kramers doublets of 1 and 4 and large intrinsic tunneling gaps in the ground exchange doublets of 3 and 5. In order to get more insight into this behavior, another series of earlier reported compounds with the same trinuclear [W V Ni II Ln III ] core structure, [(CN) 7 W(CN)Ni(dmf)(valdmpn)Ln(dmf) 4 ]·H 2 O (Ln = Gd III 7, Tb III 8a, Dy III 9, Ho III 10), [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Tb(dmf) 2.5 (H 2 O) 1.5 ]·H 2 O·0.5dmf 8b, and [(CN) 7 W(CN)Ni(H 2 O)(valdmpn)Er(dmf) 3 (H 2 O) 1 ]·H 2 O·0.5dmf 11, has been also investigated theoretically. In this series, only 8b exhibits SMM behavior which is confirmed by the present ab initio calculations. An important feature for the entire series is the strong ferromagnetic coupling between Ni(II) and W(V), which is due to an almost perfect trigonal dodecahedron geometry of the octacyano wolframate fragment. The reason why only 8b is an SMM is explained by positive zero-field splitting on the nickel

  8. Spectroscopic investigations on the complexation of Cm(III) and Eu(III) with organic model ligands and their binding mode in human urine (in vitro); Spektroskopische Untersuchungen zur Komplexbildung von Cm(III) und Eu(III) mit organischen Modellliganden sowie ihrer chemischen Bindungsform in menschlichem Urin (in vitro)

    Energy Technology Data Exchange (ETDEWEB)

    Heller, Anne

    2011-10-26

    In case of incorporation, trivalent actinides (An(III)) and lanthanides (Ln(III)) pose a serious health risk to humans. An(III) are artificial, highly radioactive elements which are mainly produced during the nuclear fuel cycle in nuclear power plants. Via hazardous accidents or nonprofessional storage of radioactive waste, they can be released in the environment and enter the human food chain. In contrast, Ln(III) are nonradioactive, naturally occurring elements with multiple applications in technique and medicine. Consequently it is possible that humans get in contact and incorporate both, An(III) and Ln(III). Therefore, it is of particular importance to elucidate the behaviour of these elements in the human body. While macroscopic processes such as distribution, accumulation and excretion are studied quite well, knowledge about the chemical binding form (speciation) of An(III) and Ln(III) in various body fluids is still sparse. In the present work, for the first time, the speciation of Cm(III) and Eu(III) in natural human urine (in vitro) has been investigated spectroscopically and the formed complex identified. For this purpose, also basic investigations on the complex formation of Cm(III) and Eu(III) in synthetic model urine as well as with the urinary relevant, organic model ligands urea, alanine, phenylalanine, threonine and citrate have been performed and the previously unknown complex stability constants determined. Finally, all experimental results were compared to literature data and predictions calculated by thermodynamic modelling. Since both, Cm(III) and Eu(III), exhibit unique luminescence properties, particularly the suitability of time-resolved laser-induced fluorescence spectroscopy (TRLFS) could be demonstrated as a method to investigate these metal ions in untreated, complex biofluids. The results of this work provide new scientific findings on the biochemical reactions of An(III) and Ln(III) in human body fluids on a molecular scale and

  9. Interactive effects of climate and wildland fires on forests and other ecosystems—section III synthesis

    Science.gov (United States)

    Nancy E. Grulke

    2009-01-01

    The chapters in Section III of this book provide an overview of how components of climate change, including air pollution, are likely to interact with fire in modifying key ecosystem processes, whether those processes were demographic, successional, or elemental cycling. These chapters primarily  discuss increased temperature, reduced available soil moisture, and...

  10. Developing a type-III wind turbine model for stability studies of the Hydro-Quebec network

    Energy Technology Data Exchange (ETDEWEB)

    Langlois, Charles-Eric; Lefebvre, Daniel [Hydro-Quebec TransEnergie, Montreal, QC (Canada); Dube, Laurent [DEI Technology, Montreal, QC (Canada); Gagnon, Richard [Hydro-Quebec IREQ, Varennes, QC (Canada)

    2009-07-01

    This paper presents a type-III (with DFIG) wind turbine model developed by Hydro-Quebec for stability studies. The model was built in EMTPWorks for use in PSS/E via an EMTP-PSS/E multi-model interface, also developed by Hydro-Quebec. The type-III model includes a physical representation of the asynchronous generator with rotor flux transients and two-mass shaft dynamics. The paper describes the turbine controls and discusses the design basis of the model. The model was validated with a full-transient detailed MATLAB/SimPowerSystems model developed by Hydro-Quebec. The latter was successfully compared with measurements from some disturbances on the Hydro-Quebec network. Test comparisons with a type-III generic model from the PSS/E library are presented. (orig.)

  11. Binuclear ruthenium(III) bis(thiosemicarbazone) complexes: synthesis, spectral, electrochemical studies and catalytic oxidation of alcohol.

    Science.gov (United States)

    Mohamed Subarkhan, M; Ramesh, R

    2015-03-05

    A new series of binuclear ruthenium(III) thiosemicarbazone complexes of general formula [(EPh3)2(X)2Ru-L-Ru(X)2(EPh3)2] (where E=P or As; X=Cl or Br; L=NS chelating bis(thiosemicarbazone ligands) has been synthesized and characterized by analytical and spectral (FT-IR, UV-Vis and EPR). IR spectra show that the thiosemicarbazones behave as monoanionic bidentate ligands coordinating through the azomethine nitrogen and thiolate sulphur. The electronic spectra of the complexes indicate that the presence of d-d and intense LMCT transitions in the visible region. The complexes are paramagnetic (low spin d(5)) in nature and all the complexes show rhombic distortion around the ruthenium ion with three different 'g' values (gx≠gy≠gz) at 77K. All the complexes are redox active and exhibit an irreversible metal centered redox processes (Ru(III)-Ru(III)/Ru(IV)-Ru(IV); Ru(III)-Ru(III)/Ru(II)-Ru(II)) within the potential range of 0.38-0.86V and -0.39 to -0.66 V respectively, versus Ag/AgCl. Further, the catalytic efficiency of one of the complexes [Ru2Cl2(AsPh3)4(L1)] (4) has been investigated in the case of oxidation of primary and secondary alcohols into their corresponding aldehydes and ketones in the presence of N-methylmorpholine-N-oxide(NMO) as co-oxidant. The formation of high valent Ru(V)O species is proposed as catalytic intermediate for the catalytic cycle. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. Synthesis of Ce(III)-doped Fe3O4 magnetic particles for efficient removal of antimony from aqueous solution

    International Nuclear Information System (INIS)

    Qi, Zenglu; Joshi, Tista Prasai; Liu, Ruiping; Liu, Huijuan; Qu, Jiuhui

    2017-01-01

    Highlights: • Doping of Ce into Fe 3 O 4 was achieved based on a facile solvothermal method. • After doping, the removal capacity was increased by 5 times for “Sb(V)” and 2 times for “Sb(III)”. • Decreasing pH improved adsorption of Sb(V) but decreased adsorption of Sb(III). • Antimony sorption mechanisms on Ce-doped Fe 3 O 4 were illustrated. - Abstract: Aqueous antimony (Sb) pollution from human activity is of great concern in drinking water due to its adverse health effect. Magnetic Fe 3 O 4 particles, with high separation ability from solution, have been considered as a low-cost Sb adsorbent for contaminants. However, the limited adsorption capacity has restricted its practical application. In this study, a solvothermal approach was developed for doping Ce(III) into Fe 3 O 4 , thereby increasing the adsorption efficacy for both Sb(III) and Sb(V). In contrast to un-doped Fe 3 O 4 , the adsorption capacity towards Sb(III) and Sb(V) in Ce-doped materials increased from 111.4 to 224.2 mg/g and from 37.2 to 188.1 mg/g at neutral pH, respectively. Based on the combined results of XPS, XRD, and FTIR, it confirmed that Ce atom successfully doped into the Fe 3 O 4 structure, resulting in the decreased particle size, increased the surface area, and isoelectric point. Furthermore, the vibrating sample magnetometer (VSM) results showed that the Ce doping process had some side effects on the primitive magnetic property, but remaining the high separation potential during water treatment. According to the high removal efficiency and magnetic property, the Ce-doped Fe 3 O 4 of great simplicity should be a promising adsorbent for aqueous Sb removal.

  13. Synthesis, model and stability of helically coiled carbon nanotubes

    DEFF Research Database (Denmark)

    Fejes, Dora; Raffai, Manuella; Hernadi, Klara

    2013-01-01

    Structural model of helically coiled carbon nanotubes is proposed. It is constructed by means of topological coordinate method. Relaxation and cohesive energy calculation are performed by molecular mechanics, using second-generation bond order potential for hydrocarbons introduced by D. W. Brenner....... Our experiments focused on the production and development of catalysts for the synthesis of helically coiled CNTs (carbon nanotubes). The catalysts were tested in the decomposition of acetylene by CCVD (Catalytic Chemical Vapor Deposition) method. The carbon deposit was imaged by TEM (Transmission...

  14. Bianchi Type-III Dark Energy Model in a Saez-Ballester Scalar-Tensor Theory

    Science.gov (United States)

    Naidu, R. L.; Satyanarayana, B.; Reddy, D. R. K.

    2012-09-01

    In this paper, we investigate Bianchi type-III universe which has dynamical energy density. We introduce three different skewness parameters along spatial directions to quantify the deviation of pressure from isotropy. We also assume that the skewness parameters are time dependent. The Saez-Ballester (J. Phys. Lett. A 113:467, 1986) field equations have been solved by applying a variation law for generalized Hubble's parameter given by Bermann (Nuovo Cimento B 74:182, 1983). Some physical and kinematical properties of dark energy model are discussed.

  15. Traveling waves in a diffusive predator-prey model with holling type-III functional response

    International Nuclear Information System (INIS)

    Li Wantong; Wu Shiliang

    2008-01-01

    We establish the existence of traveling wave solutions and small amplitude traveling wave train solutions for a reaction-diffusion system based on a predator-prey model with Holling type-III functional response. The analysis is in the three-dimensional phase space of the nonlinear ordinary differential equation system given by the diffusive predator-prey system in the traveling wave variable. The methods used to prove the results are the shooting argument, invariant manifold theory and the Hopf bifurcation theorem

  16. Final Report. Fumex-III. Improvement of Models Used for Fuel Behaviour Simulation

    International Nuclear Information System (INIS)

    Kulacsy, Katalin

    2013-01-01

    The FUMEX-III coordinated research programme organised by the IAEA was the first FUMEX exercise in which AEKI (Hungarian Academy of Sciences KFKI Atomic Energy Research Institute) took part with the partial support of Paks NPP. The aim of the participation was to test the code FUROM developed at AEKI against not only measurements but also other fuel behaviour simulation codes, to share and discuss modelling experience and issues, and to establish acquaintance with fuel modellers in other countries. Among the numerous cases proposed for the programme, AEKI chose to simulate normal operation up to high burn-up and ramp tests, with special interest in VVER rods and PWR rods with annular pellets. The US PWR 16x16, the SPC RE GINNA, the Kola3-MIR, the IFA-519.9 cases and the AREVA idealised rod were thus selected. The present Final Report gives a short description of the FUROM models relevant to the selected cases, presents the results for the 5 cases and summarises the conclusions of the FUMEX-III programme. The input parameters used for the simulations can be found in the Appendix at the end of the Report. Observations concerning the IFPE datasets are collected for each dataset in their respective Sections for possible use in the IFPE database. (author)

  17. PENGEMBANGAN MODEL UNTUK SIMULASI KESELAMATAN REAKTOR PWR 1000 MWe GENERASI III+ MENGGUNAKAN PROGRAM KOMPUTER RELAP5

    Directory of Open Access Journals (Sweden)

    Andi Sofrany Ekariansyah

    2015-04-01

    Full Text Available Reaktor daya PWR AP1000 yang didesain oleh Westinghouse adalah reaktor Generasi III+ pertama yang telah menerima persetujuan desain dari U.S. Nuclear Regulatory Commission (NRC. Saat ini utilitas China telah memulai pembangunan beberapa unit AP1000 di dua tapak terpilih untuk rencana operasi pada 2013-2015. AP1000 sebagai desain PWR berdasarkan teknologi teruji dari desain PWR lainnya yang dibuat oleh Westinghouse dengan penguatan pada sistem keselamatan pasif dengan demikian dapat dipertimbangkan untuk dibangun di Indonesia bila mengacu pada persyaratan pada PP 43/2006 mengenai Perijinan Reaktor Nuklir. Namun demikian, desain tersebut perlu diverifikasi oleh Technical Support Organization (TSO independen sebelum dapat dibangun di Indonesia. Verifikasi dapat dilakukan menggunakan paket program RELAP5 dalam bentuk analisis kecelakaan. Selama ini analisis kecelakaan PLTN dilakukan untuk tipe PWR 1000 MWe dari generasi II atau tipe konvensional. Mengingat saat ini referensi yang menggambarkan teknologi AP1000 yang menyertakan teknologi keselamatan pasif sudah tersedia maka dilakukan kegiatan pemodelan yang nantinya dapat digunakan untuk melakukan analisis kecelakaan. Metode pengembangan model mengacu pada pedoman IAEA yang terdiri dari pengumpulan data instalasi, pengembangan engineering data dan penyusunan input deck, verifikasi dan validasi data input. Model yang berhasil dikembangkan secara umum telah mewakili sistem AP1000 secara keseluruhan dan dianggap sebagai model dasar. Model tersebut telah diverifikasi dan divalidasi dengan data desain yang terdapat pada referensi dimana respon parameter termohidraulika menunjukkan perbedaan hasil ± 3% selain untuk parameter penurunan tekanan teras yang lebih rendah 13%. Sebagai model dasar, input deck yang diperoleh dapat dikembangkan lebih lanjut dengan mengintegrasikan pemodelan sistem keselamatan, sistem proteksi, dan sistem kendali yang spesifik AP1000 untuk keperluan simulasi keselamatan yang lebih

  18. Stereoselective Synthesis of Functionalized 1,3-Disubstituted Isoindolines via Rh(III)-Catalyzed Tandem Oxidative Olefination-Cyclization of 4-Aryl-cyclic Sulfamidate-5-Carboxylates.

    Science.gov (United States)

    Achary, Raghavendra; Jung, In-A; Son, Se-Mi; Lee, Hyeon-Kyu

    2017-07-21

    A new method for the direct, stereoselective synthesis of highly functionalized 1,3-disubstituted isoindolines 6 from enantiomerically enriched cyclic 4-aryl-sulfamidate-5-carboxylates (5) is described. The process involves sulfamidate directed, Rh(III)-catalyzed tandem ortho C-H olefination of the 4-aryl-sulfamidate-5-carboxylates and subsequent cyclization by aza-Michael addition. In the reaction, which generates trans-1,3-disubstituted isoindolines exclusively, the configurational integrity of the stereogenic center in the starting cyclic sulfamidate is completely retained in the product. Examples are provided which show that the cyclic sulfamidate moiety not only serves as a chiral directing group but also as a versatile handle for further functionalization of the generated isoindoline ring system.

  19. The catalytic ozonization of model lignin compounds in the presence of Fe(III) ions

    Science.gov (United States)

    Ben'ko, E. M.; Mukovnya, A. V.; Lunin, V. V.

    2007-05-01

    The ozonization of several model lignin compounds (guaiacol, 2,6-dimethoxyphenol, phenol, and vanillin) was studied in acid media in the presence of iron(III) ions. It was found that Fe3+ did not influence the initial rate of the reactions between model phenols and ozone but accelerated the oxidation of intermediate ozonolysis products. The metal concentration dependences of the total ozone consumption and effective rate constants of catalytic reaction stages were determined. Data on reactions in the presence of oxalic acid as a competing chelate ligand showed that complex formation with Fe3+ was the principal factor that accelerated the ozonolysis of model phenols at the stage of the oxidation of carboxylic dibasic acids and C2 aldehydes formed as intermediate products.

  20. A probabilistic model for component-based shape synthesis

    KAUST Repository

    Kalogerakis, Evangelos

    2012-07-01

    We present an approach to synthesizing shapes from complex domains, by identifying new plausible combinations of components from existing shapes. Our primary contribution is a new generative model of component-based shape structure. The model represents probabilistic relationships between properties of shape components, and relates them to learned underlying causes of structural variability within the domain. These causes are treated as latent variables, leading to a compact representation that can be effectively learned without supervision from a set of compatibly segmented shapes. We evaluate the model on a number of shape datasets with complex structural variability and demonstrate its application to amplification of shape databases and to interactive shape synthesis. © 2012 ACM 0730-0301/2012/08-ART55.

  1. Copper(I)-catalyzed cycloaddition of bismuth(III) acetylides with organic azides: synthesis of stable triazole anion equivalents.

    Science.gov (United States)

    Worrell, Brady T; Ellery, Shelby P; Fokin, Valery V

    2013-12-02

    Fully loaded: Readily accessible and shelf-stable 1-bismuth(III) acetylides react rapidly and regiospecifically with organic azides in the presence of a copper(I) catalyst. The reaction tolerates many functional groups and gives excellent yields of the previously unreported 5-bismuth triazolides. This uniquely reactive intermediate is functionalized under mild reaction conditions to give fully substituted 1,2,3-triazoles. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Diastereoselective Synthesis of Symmetrical and Unsymmetrical Tetrahydropyridines Catalyzed by Bi(III) Immobilized on Triazine Dendrimer Stabilized Magnetic Nanoparticles.

    Science.gov (United States)

    Asadi, Beheshteh; Landarani-Isfahani, Amir; Mohammadpoor-Baltork, Iraj; Tangestaninejad, Shahram; Moghadam, Majid; Mirkhani, Valiollah; Amiri Rudbari, Hadi

    2017-06-12

    Unsymmetrical 1,2,5,6-tetrahydropyridine-3-carboxylates were obtained for the first time from a five-component Fe 3 O 4 @TDSN-Bi(III)-catalyzed reaction of aryl aldehydes, aryl amines, and ethyl acetoacetate. This magnetically separable catalyst enabled the selective incorporation of two different aryl amines or two different aryl aldehydes into the product, and provided excellent yields, short reaction times, mild reaction conditions, satisfactory catalyst recyclability, and low catalyst loading.

  3. Synthesis and characterization of dinuclear complexes containing the Fe(III)-F...(H2O)M(II) motif

    DEFF Research Database (Denmark)

    Ghiladi, M; Jensen, K.B.; Jiang, Jianzhong

    1999-01-01

    the general formulation [(bpbp)Fe(F)2M(H2O)n]-[BF4]2, M=Zn or Cu, n=1; M=Co or Fe, n=2. Two terminal fluoride ions are bound to the iron(III) ion and one or two water ligands to the adjacent divalent metal ion. The fluoride ligands are derived from the hydrolysis of tetrafluoroborate. In the crystal structure...

  4. Synthesis, characterization, spectroscopic and crystallographic investigation of Cobalt(III) schiff base complex with two perpendicular diamine coumarin ligands

    Czech Academy of Sciences Publication Activity Database

    Ketata, I.; Mechi, L.; Ben Ayed, T.; Dušek, Michal; Petříček, Václav; Ben Hassen, R.

    2012-01-01

    Roč. 2, č. 2 (2012), s. 33-39 ISSN 2161-7406 Grant - others:AV ČR(CZ) AP0701 Program:Akademická prémie - Praemium Academiae Institutional research plan: CEZ:AV0Z10100521 Keywords : hydroxycoumarin derivative * CoIII complex * 1H NMR * UV- Visible * single crystal X-Ray diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism

  5. Copper(I)-Catalyzed Cycloaddition of Bismuth(III) Acetylides with Organic Azides: Synthesis of Stable Triazole Anion Equivalents

    Science.gov (United States)

    Worrell, Brady T.; Ellery, Shelby P.

    2014-01-01

    Readily accessible and shelf-stable 1-bismuth(III) acetylides react rapidly and regiospecifically with organic azides in the presence of a copper(I) catalyst. The reaction tolerates many functional groups and gives excellent yields of the previously unreported, bench-stable 5-bismuth triazolides. This uniquely reactive intermediates can be further functionalized under extremely mild conditions to give fully substituted 1,2,3-triazoles. PMID:24130150

  6. Synthesis and evaluation of new polynuclear organometallic Ru(II), Rh(III) and Ir(III) pyridyl ester complexes as in vitro antiparasitic and antitumor agents.

    Science.gov (United States)

    Chellan, Prinessa; Land, Kirkwood M; Shokar, Ajit; Au, Aaron; An, Seung Hwan; Taylor, Dale; Smith, Peter J; Riedel, Tina; Dyson, Paul J; Chibale, Kelly; Smith, Gregory S

    2014-01-14

    New polynuclear organometallic Platinum Group Metal (PGM) complexes containing di- and tripyridyl ester ligands have been synthesised and characterised using analytical and spectroscopic techniques including (1)H, (13)C NMR and infrared spectroscopy. Reaction of these polypyridyl ester ligands with either [Ru(p-cymene)Cl2]2, [Rh(C5Me5)Cl2]2 or [Ir(C5Me5)Cl2]2 dimers yielded the corresponding di- or trinuclear organometallic complexes. The polyaromatic ester ligands act as monodentate donors to each metal centre and this coordination mode was confirmed upon elucidation of the molecular structures for two of the dinuclear complexes. The di- and trinuclear PGM complexes synthesized were evaluated for inhibitory effects on the human protozoal parasites Plasmodium falciparum strain NF54 (chloroquine sensitive), Trichomonas vaginalis strain G3 and the human ovarian cancer cell lines, A2780 (cisplatin-sensitive) and A2780cisR (cisplatin-resistant) cell lines. All of the complexes were observed to have moderate to high antiplasmodial activities and the compounds with the best activities were evaluated for their ability to inhibit formation of synthetic hemozoin in a cell free medium. The in vitro antitumor evaluation of these complexes revealed that the trinuclear pyridyl ester complexes demonstrated moderate activities against the two tumor cell lines and were also less toxic to model non-tumorous cells.

  7. New mixed valence defect dicubane cobalt(II)/cobalt(III) complex: Synthesis, crystal structure, photoluminescence and magnetic properties

    Science.gov (United States)

    Coban, Mustafa Burak; Gungor, Elif; Kara, Hulya; Baisch, Ulrich; Acar, Yasemin

    2018-02-01

    A new defect dicubane cobalt(II)/cobalt(III), [(CoII2CoIII2L42(H2O)(CH3COO)(CH3COOH]. 4H2O complex (1) where H2L = [1-(3-hydroxypropyliminomethyl)naphthalene-2-ol], has been synthesized and characterized by element analysis, FT-IR, solid UV-Vis spectroscopy and single crystal X-ray diffraction. The crystal structure determination shows a cationic tetrameric arrangement consisting of a defect dicubane core with two missing vertexes. Each cobalt ion has a distorted octahedral geometry with six coordinate ordered CoII and CoIII ions. The solid state photoluminescence properties of complex (1) and its ligand H2L have been investigated under UV light at 349 nm in the visible region. H2L exhibits blue emission while complex (1) shows red emission at room temperature. Variable-temperature magnetic susceptibility measurements on the complex (1) in the range 2-300 K indicate an antiferromagnetic interaction.

  8. Synthesis, characteristics and luminescent properties of a new Tb(III) ternary complex applied in near UV-based LED

    Science.gov (United States)

    Sun, Naiqun; Li, Liping; Yang, Yamin; Zhang, Aiqin; Jia, Husheng; Liu, Xuguang; Xu, Bingshe

    2015-11-01

    A novel Tb(III) ternary complex, Tb(p-BBA)3UA, was synthesized with 4-benzoylbenzoic acid (p-BBA) as primary ligand and undecylenic acid (UA) as reactive ligand. Tb(III) complex exhibits high thermal stability and wide and strong excitation bands from 310 nm to 400 nm when monitored at 543 nm, which matches well with the 365 nm UV chip. The complex displays Tb(III) characteristic peaks at 488, 543, 584 and 619 nm under the excitation of 365 nm UV-light. The intramolecular energy transfer process was also discussed. Meanwhile, the complex has longer fluorescence lifetime (1.317 ms) and higher quantum yield (44.8%). When used in LED with 365 nm UV chip (power efficiency is 17.3 lm/W), the complex still maintained its qualified luminescent performance. All the results indicate that Tb(p-BBA)3UA can be applied as a green component for fabrication of near UV-based white LED.

  9. Synthesis, structure, photophysical and electroluminescent properties of a blue-green self-host phosphorescent iridium(III) complex

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Jing; Wang, Hua [Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024 (China); Xu, Huixia, E-mail: xuhuixiatyut@163.com [Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024 (China); Li, Jie; Wu, Yuling; Du, Xiaogang [Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024 (China); Xu, Bingshe, E-mail: xubs@tyut.edu.cn [Key Laboratory of Interface Science and Engineering in Advanced Materials, Taiyuan University of Technology, Taiyuan 030024 (China); College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China)

    2015-07-15

    A kind of blue-green self-host phosphorescent iridium(III) complex, (CzPhBI){sub 2}Ir(tfmptz) [CzPhBI = 9-(6-(2-phenyl-1-benzimidazolyl)hexyl)-9-carbazole; tfmptz = 2-(5-trifluoromethyl-1,2,4-triazolyl)pyridine], was designed and synthesized. The synthesized iridium(III) complex was characterized by {sup 1}H NMR, {sup 19}F NMR, FT-IR, elemental analysis and X-ray single-crystal diffraction, respectively. Its thermal properties, optical properties and electrochemical properties were also investigated. The host-free organic electroluminescent devices with the configuration of ITO/MoO{sub 3} (3 nm)/NPB (30 nm)/TAPC (15 nm)/(CzPhBI){sub 2}Ir(tfmptz) (30 nm)/TBPI (30 nm)/LiF (1 nm)/Al (100 nm) had been fabricated. The devices exhibited excellent performance indicating that (CzPhBI){sub 2}Ir(tfmptz) was a promising phosphorescent material. - Highlights: • A blue-green self-host phosphorescent iridium(III) complex was synthesized. • The molecular structure, and photophysical properties were investigated. • Electroluminescent performance in host-free devices were discussed. • The maximum current efficiency 8.2 cd A{sup −1} and the maximum brightness 5420 cd m{sup −2} were achieved.

  10. Development and Implementation of Efficiency-Improving Analysis Methods for the SAGE III on ISS Thermal Model Originating

    Science.gov (United States)

    Liles, Kaitlin; Amundsen, Ruth; Davis, Warren; Scola, Salvatore; Tobin, Steven; McLeod, Shawn; Mannu, Sergio; Guglielmo, Corrado; Moeller, Timothy

    2013-01-01

    The Stratospheric Aerosol and Gas Experiment III (SAGE III) instrument is the fifth in a series of instruments developed for monitoring aerosols and gaseous constituents in the stratosphere and troposphere. SAGE III will be delivered to the International Space Station (ISS) via the SpaceX Dragon vehicle in 2015. A detailed thermal model of the SAGE III payload has been developed in Thermal Desktop (TD). Several novel methods have been implemented to facilitate efficient payload-level thermal analysis, including the use of a design of experiments (DOE) methodology to determine the worst-case orbits for SAGE III while on ISS, use of TD assemblies to move payloads from the Dragon trunk to the Enhanced Operational Transfer Platform (EOTP) to its final home on the Expedite the Processing of Experiments to Space Station (ExPRESS) Logistics Carrier (ELC)-4, incorporation of older models in varying unit sets, ability to change units easily (including hardcoded logic blocks), case-based logic to facilitate activating heaters and active elements for varying scenarios within a single model, incorporation of several coordinate frames to easily map to structural models with differing geometries and locations, and streamlined results processing using an Excel-based text file plotter developed in-house at LaRC. This document presents an overview of the SAGE III thermal model and describes the development and implementation of these efficiency-improving analysis methods.

  11. Chemical analysis of simulated high level waste glasses to support stage III sulfate solubility modeling

    Energy Technology Data Exchange (ETDEWEB)

    Fox, K. M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2016-03-17

    The U.S. Department of Energy (DOE), Office of Environmental Management (EM) is sponsoring an international, collaborative project to develop a fundamental model for sulfate solubility in nuclear waste glass. The solubility of sulfate has a significant impact on the achievable waste loading for nuclear waste forms within the DOE complex. These wastes can contain relatively high concentrations of sulfate, which has low solubility in borosilicate glass. This is a significant issue for low-activity waste (LAW) glass and is projected to have a major impact on the Hanford Tank Waste Treatment and Immobilization Plant (WTP). Sulfate solubility has also been a limiting factor for recent high level waste (HLW) sludge processed at the Savannah River Site (SRS) Defense Waste Processing Facility (DWPF). The low solubility of sulfate in glass, along with melter and off-gas corrosion constraints, dictate that the waste be blended with lower sulfate concentration waste sources or washed to remove sulfate prior to vitrification. The development of enhanced borosilicate glass compositions with improved sulfate solubility will allow for higher waste loadings and accelerate mission completion.The objective of the current scope being pursued by SHU is to mature the sulfate solubility model to the point where it can be used to guide glass composition development for DWPF and WTP, allowing for enhanced waste loadings and waste throughput at these facilities. A series of targeted glass compositions was selected to resolve data gaps in the model and is identified as Stage III. SHU fabricated these glasses and sent samples to SRNL for chemical composition analysis. SHU will use the resulting data to enhance the sulfate solubility model and resolve any deficiencies. In this report, SRNL provides chemical analyses for the Stage III, simulated HLW glasses fabricated by SHU in support of the sulfate solubility model development.

  12. From Large-Scale Synthesis to Lighting Device Applications of Ternary I-III-VI Semiconductor Nanocrystals: Inspiring Greener Material Emitters.

    Science.gov (United States)

    Chen, Bingkun; Pradhan, Narayan; Zhong, Haizheng

    2018-01-18

    Quantum dots with fabulous size-dependent and color-tunable emissions remained as one of the most exciting inventories in nanomaterials for the last 3 decades. Even though a large number of such dot nanocrystals were developed, CdSe still remained as unbeatable and highly trusted lighting nanocrystals. Beyond these, the ternary I-III-VI family of nanocrystals emerged as the most widely accepted greener materials with efficient emissions tunable in visible as well as NIR spectral windows. These bring the high possibility of their implementation as lighting materials acceptable to the community and also to the environment. Keeping these in mind, in this Perspective, the latest developments of ternary I-III-VI nanocrystals from their large-scale synthesis to device applications are presented. Incorporating ZnS, tuning the composition, mixing with other nanocrystals, and doping with Mn ions, light-emitting devices of single color as well as for generating white light emissions are also discussed. In addition, the future prospects of these materials in lighting applications are also proposed.

  13. Ruthenium(III) Complexes of Heterocyclic Tridentate (ONN) Schiff Base: Synthesis, Characterization and its Biological Properties as an Antiradical and Antiproliferative Agent

    Science.gov (United States)

    Ejidike, Ikechukwu P.; Ajibade, Peter A.

    2016-01-01

    The current work reports the synthesis, spectroscopic studies, antiradical and antiproliferative properties of four ruthenium(III) complexes of heterocyclic tridentate Schiff base bearing a simple 2′,4′-dihydroxyacetophenone functionality and ethylenediamine as the bridging ligand with RCHO moiety. The reaction of the tridentate ligands with RuCl3·3H2O lead to the formation of neutral complexes of the type [Ru(L)Cl2(H2O)] (where L = tridentate NNO ligands). The compounds were characterized by elemental analysis, UV-vis, conductivity measurements, FTIR spectroscopy and confirmed the proposed octahedral geometry around the Ru ion. The Ru(III) compounds showed antiradical potentials against 2,2-Diphenyl-1-Picrylhydrazyl (DPPH) and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) radicals, with DPPH scavenging capability in the order: [(PAEBOD)RuCl2] > [(BZEBOD)RuCl2] > [(MOABOD)RuCl2] > [Vit. C] > [rutin] > [(METBOD)RuCl2], and ABTS radical in the order: [(PAEBOD)RuCl2] < [(MOABOD)RuCl2] < [(BZEBOD)RuCl2] < [(METBOD)RuCl2]. Furthermore, in vitro anti-proliferative activity was investigated against three human cancer cell lines: renal cancer cell (TK-10), melanoma cancer cell (UACC-62) and breast cancer cell (MCF-7) by SRB assay. PMID:26742030

  14. Ruthenium(III Complexes of Heterocyclic Tridentate (ONN Schiff Base: Synthesis, Characterization and its Biological Properties as an Antiradical and Antiproliferative Agent

    Directory of Open Access Journals (Sweden)

    Ikechukwu P. Ejidike

    2016-01-01

    Full Text Available The current work reports the synthesis, spectroscopic studies, antiradical and antiproliferative properties of four ruthenium(III complexes of heterocyclic tridentate Schiff base bearing a simple 2′,4′-dihydroxyacetophenone functionality and ethylenediamine as the bridging ligand with RCHO moiety. The reaction of the tridentate ligands with RuCl3·3H2O lead to the formation of neutral complexes of the type [Ru(LCl2(H2O] (where L = tridentate NNO ligands. The compounds were characterized by elemental analysis, UV-vis, conductivity measurements, FTIR spectroscopy and confirmed the proposed octahedral geometry around the Ru ion. The Ru(III compounds showed antiradical potentials against 2,2-Diphenyl-1-Picrylhydrazyl (DPPH and 2,2′-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid (ABTS radicals, with DPPH scavenging capability in the order: [(PAEBODRuCl2] > [(BZEBODRuCl2] > [(MOABODRuCl2] > [Vit. C] > [rutin] > [(METBODRuCl2], and ABTS radical in the order: [(PAEBODRuCl2] < [(MOABODRuCl2] < [(BZEBODRuCl2] < [(METBODRuCl2]. Furthermore, in vitro anti-proliferative activity was investigated against three human cancer cell lines: renal cancer cell (TK-10, melanoma cancer cell (UACC-62 and breast cancer cell (MCF-7 by SRB assay.

  15. Modelling of the L-band brightness temperatures measured with ELBARA III radiometer on Bubnow wetland

    Science.gov (United States)

    Gluba, Lukasz; Sagan, Joanna; Lukowski, Mateusz; Szlazak, Radoslaw; Usowicz, Boguslaw

    2017-04-01

    Microwave radiometry has become the main tool for investigating soil moisture (SM) with remote sensing methods. ESA - SMOS (Soil Moisture and Ocean Salinity) satellite operating at L-band provides global distribution of soil moisture. An integral part of SMOS mission are calibration and validation activities involving measurements with ELBARA III which is an L-band microwave passive radiometer. It is done in order to improve soil moisture retrievals - make them more time-effective and accurate. The instrument is located at Bubnow test-site, on the border of cultivated field, fallow, meadow and natural wetland being a part of Polesie National Park (Poland). We obtain both temporal and spatial dependences of brightness temperatures for varied types of land covers with the ELBARA III directed at different azimuths. Soil moisture is retrieved from brightness temperature using L-band Microwave Emission of the Biosphere (L-MEB) model, the same as currently used radiative transfer model for SMOS. Parametrization of L-MEB, as well as input values are still under debate. We discuss the results of SM retrievals basing on data obtained during first year of the radiometer's operation. We analyze temporal dependences of retrieved SM for one-parameter (SM), two-parameter (SM, τ - optical depth) and three-parameter (SM, τ, Hr - roughness parameter) retrievals, as well as spatial dependences for specific dates. Special case of Simplified Roughness Parametrization, combining the roughness parameter and optical depth, is considered. L-MEB processing is supported by the continuous measurements of soil moisture and temperature obtained from nearby agrometeorological station, as well as studies on the soil granulometric composition of the Bubnow test-site area. Furthermore, for better estimation of optical depth, the satellite-derived Normalized Difference Vegetation Index (NDVI) was employed, supported by measured in situ vegetation parameters (such as Leaf Area Index and Vegetation

  16. T3_MM: a Markov model effectively classifies bacterial type III secretion signals.

    Science.gov (United States)

    Wang, Yejun; Sun, Ming'an; Bao, Hongxia; White, Aaron P

    2013-01-01

    Type III Secretion Systems (T3SSs) play important roles in the interaction between gram-negative bacteria and their hosts. T3SSs function by translocating a group of bacterial effector proteins into the host cytoplasm. The details of specific type III secretion process are yet to be clarified. This research focused on comparing the amino acid composition within the N-terminal 100 amino acids from type III secretion (T3S) signal sequences or non-T3S proteins, specifically whether each residue exerts a constraint on residues found in adjacent positions. We used these comparisons to set up a statistic model to quantitatively model and effectively distinguish T3S effectors. In this study, the amino acid composition (Aac) probability profiles conditional on its sequentially preceding position and corresponding amino acids were compared between N-terminal sequences of T3S and non-T3S proteins. The profiles are generally different. A Markov model, namely T3_MM, was consequently designed to calculate the total Aac conditional probability difference, i.e., the likelihood ratio of a sequence being a T3S or a non-T3S protein. With T3_MM, known T3S and non-T3S proteins were found to well approximate two distinct normal distributions. The model could distinguish validated T3S and non-T3S proteins with a 5-fold cross-validation sensitivity of 83.9% at a specificity of 90.3%. T3_MM was also shown to be more robust, accurate, simple, and statistically quantitative, when compared with other T3S protein prediction models. The high effectiveness of T3_MM also indicated the overall Aac difference between N-termini of T3S and non-T3S proteins, and the constraint of Aac exerted by its preceding position and corresponding Aac. An R package for T3_MM is freely downloadable from: http://biocomputer.bio.cuhk.edu.hk/softwares/T3_MM. T3_MM web server: http://biocomputer.bio.cuhk.edu.hk/T3DB/T3_MM.php.

  17. Synthesis, characterization and interaction of N,N'-dipyridoxyl (1,4-butanediamine) Co(III) salen complex with DNA and HSA

    Science.gov (United States)

    Janati Fard, F.; Mashhadi Khoshkhoo, Z.; Mirtabatabaei, H.; Housaindokht, M. R.; Jalal, R.; Eshtiagh Hosseini, H.; Bozorgmehr, M. R.; Esmaeili, A. A.; Javan Khoshkholgh, M.

    2012-11-01

    Co(III) salen complex with N,N'-dipyridoxyl (1,4-butanediamine) Schiff-base ligand as tetradentate ligand was synthesized and characterized by the elemental and spectroscopic analysis. The interaction of this complex with calf thymus DNA (ct DNA) has been investigated in vitro using UV absorption, fluorescence spectroscopy, thermal denaturation and gel electrophoresis techniques. The binding constant has been estimated to be 1 × 104 M-1 using UV absorption. The addition of ct DNA to Co(III) salen solution resulted in a fluorescence quenching. The binding constant and site size binding have been calculated in connection with other experimental observations show that the interactive model between Co(III) salen and ct DNA is an intercalative one. The interaction between plasmid DNA (pTZ57R DNA) and this complex is confirmed by gel electrophoresis studies. Furthermore, the interaction between HSA and Co(III) salen complex was investigated by UV absorption, fluorescence spectroscopy and molecular modeling. The binding constant for the interaction of this complex with HSA were found to be 3.854 × 104 M-1 using UV absorption, which was in good agreement with the binding constant obtained from fluorescence method (3.866 × 104 M-1). The binding distance between HSA and this complex was estimated to be 2.48 nm according to Förster theory of non-radioactive energy transfer. Molecular modeling studies suggested that hydrophobic interaction was the predominant intermolecular forces stabilizing Co(III) complex-HSA system.

  18. Kinetic model of ammonia synthesis in the solar nebula

    Science.gov (United States)

    Norris, T. L.

    1980-03-01

    Kinetic model of ammonia formation by iron catalysis in the primordial solar nebula is developed. The maximum time to reach equilibrium concentration is determined for various temperatures between 1000 and 200 K on the basis of reaction rates derived from industrial data on iron catalysts for ammonia. Application of the method for calculating the equilibrium time to an arbitrary nebula cooling model which maximizes the time available for ammonia synthesis results in an upper limit of 3% of the equilibrium value to the proportion of nitrogen in the form of ammonia at the time of planetary accretion, with ammonia abundance decreasing with distance from the sun. It is concluded that kinetic rather than equilibrium considerations control the abundance of ammonia in the solar nebula, and implications of the dominance of nitrogen for the evolution of the atmospheres of the terrestrial and Jovian planets and the composition of comets are indicated.

  19. Modeling of composite synthesis in conditions of controlled thermal explosion

    Science.gov (United States)

    Kukta, Yaroslav; Knyazeva, Anna

    2017-12-01

    The paper proposes the model for the titanium-based composite synthesis from powders of titanium and carbon of non-stoichiometric composition. The model takes into account the mixture heating from chamber walls, the dependence of liquidus and solidus temperatures on the composition of reacting mixture and the formation of possible irreversible phases. The reaction retardation by the reaction product is taken into consideration in kinetic laws. As an example, the results of temperature and conversion level calculation are presented for the system Ti-C with the summary reaction for different temperatures of chamber walls heating. It was revealed that the reaction retardation being the reaction product can be the cause of incomplete conversion in the thermal explosion conditions. Non-stoichiometric composition leads to the conditions of degenerated mode when some additional heating is necessary to complete the reaction.

  20. Modelling of the enzymatic kinetically controlled synthesis of cephalexin

    NARCIS (Netherlands)

    Schroën, C.G.P.H.; Fretz, C.B.; Bruin, de V.H.; Berendsen, W.; Moody, H.M.; Roos, E.C.; Roon, van J.L.; Kroon, P.J.; Strubel, M.; Janssen, A.E.M.; Tramper, J.

    2002-01-01

    In this study the influence of diffusion limitation on enzymatic kinetically controlled cephalexin synthesis from phenylglycine amide and 7-aminodeacetoxycephalosporinic acid (7-ADCA) was investigated systematically. It was found that if diffusion limitation occurred, both the synthesis/hydrolysis

  1. Synthesis, crystal structures, and luminescent properties of two series' of new lanthanide (III) amino-carboxylate-phosphonates.

    Science.gov (United States)

    Zhou, Tian-Hua; Yi, Fei-Yan; Li, Pei-Xin; Mao, Jiang-Gao

    2010-02-01

    Hydrothermal reactions of lanthanide(III) chlorides with 4-HOOC-C(6)H(4)-CH(2)NHCH(2)PO(3)H(2) (H(3)L) at different ligand-to-metal (L/M) ratios afforded nine new lanthanide(III) carboxylate-phosphonates with two types of 3D network structures, namely, LnCl(HL)(H(2)O)(2) (Ln = Sm, 1; Eu, 2; Gd, 3; Tb, 4; Dy, 5; Er, 6) and [Ln(2)(HL)(H(2)L)(L)(H(2)O)(2)].4H(2)O (Ln = Nd, 7; Sm, 8; Eu, 9). Compounds 1-6 are isostructural and feature a 3D network in which the LnO(7)Cl polyhedra are interconnected by bridging CPO(3) tetrahedra into 2D inorganic layers parallel to the bc plane. These layers are further cross-linked by organic groups of the carboxylate-phosphonate ligands via the coordination of the carboxylate groups into a pillared-layered architecture. Compounds 7-9 are also isostructural and feature a 3D open-framework composed of 1D lanthanide(III) phosphonate inorganic slabs which are further bridged by organic groups of the carboxylate-phosphonate liagnds via the coordination of the carboxylate groups, forming large 1D tunnels along the b-axis which are filled by lattice water molecules. Luminescent measurements indicate that compounds 2, 4, and 5 show strong emission bands in red, green, and yellow light region, respectively. Magnetic properties of 2, 3, 5, and 7 have also been studied.

  2. Metabolic modeling of synthesis gas fermentation in bubble column reactors.

    Science.gov (United States)

    Chen, Jin; Gomez, Jose A; Höffner, Kai; Barton, Paul I; Henson, Michael A

    2015-01-01

    A promising route to renewable liquid fuels and chemicals is the fermentation of synthesis gas (syngas) streams to synthesize desired products such as ethanol and 2,3-butanediol. While commercial development of syngas fermentation technology is underway, an unmet need is the development of integrated metabolic and transport models for industrially relevant syngas bubble column reactors. We developed and evaluated a spatiotemporal metabolic model for bubble column reactors with the syngas fermenting bacterium Clostridium ljungdahlii as the microbial catalyst. Our modeling approach involved combining a genome-scale reconstruction of C. ljungdahlii metabolism with multiphase transport equations that govern convective and dispersive processes within the spatially varying column. The reactor model was spatially discretized to yield a large set of ordinary differential equations (ODEs) in time with embedded linear programs (LPs) and solved using the MATLAB based code DFBAlab. Simulations were performed to analyze the effects of important process and cellular parameters on key measures of reactor performance including ethanol titer, ethanol-to-acetate ratio, and CO and H2 conversions. Our computational study demonstrated that mathematical modeling provides a complementary tool to experimentation for understanding, predicting, and optimizing syngas fermentation reactors. These model predictions could guide future cellular and process engineering efforts aimed at alleviating bottlenecks to biochemical production in syngas bubble column reactors.

  3. SYNTHESIS AND PHYSICO-CHEMICAL STUDIES OF HETEROMETALLIC NITRILOTRIACETATES OF CHROMIUM(III WITH SOME 3d METALS

    Directory of Open Access Journals (Sweden)

    Victor Ciorne

    2006-06-01

    Full Text Available Heterometallic complexes of chromium (III with some 3d metals have been synthesized based on nitrilotriacetic acid (H3nta, like M(bpy2Cr2(OH2(nta2·nH2O, where M = Mn2+, Co2+, Ni2+ and Zn2+; bpy = α,α′- bipyridine; n = 8 or 9. Their chemical composition has been determined from the results of the elemental analysis and thermogravimetric study. The coordination modes of the nta3 ̄ ligand and the type of chemical bonds have been proposed basing on IR spectra.

  4. Synthesis of Fluorine-Containing 6-Arylpurine Derivatives via Cp*Co(III)-Catalyzed C-H Bond Activation.

    Science.gov (United States)

    Murakami, Nanami; Yoshida, Misaki; Yoshino, Tatsuhiko; Matsunaga, Shigeki

    2018-01-01

    Cp*Co(III)-catalyzed (Cp*=pentamethylcyclopentadienyl) C-H bond functionalization of 6-arylpurines using gem-difluoroalkenes and allyl fluorides is described. The reaction with gem-difluoroalkenes afforded monofluoroalkenes with high (Z)-selectivity, while the reaction with allyl fluorides led to C-H allylation in moderate (Z)-selectivity. Both reactions proceeded using a user-friendly single-component catalyst [Cp*Co(CH 3 CN) 3 ](SbF 6 ) 2 in fluorinated alcohol solvents without any additives. Robustness was also demonstrated by a preparative-scale reaction under air.

  5. Synthesis, spectral and thermal studies of some lanthanide(III) complexes of 4-[N-(benzalidene) amino] antipyrine thiosemicarbazone

    International Nuclear Information System (INIS)

    Singh, Lakshman; Tyagi, Neelam; Dhaka, Naresh P.; Sindhu, S.K.

    1999-01-01

    A new series of sixteen lanthanide(III) complexes of 4[N-(benzalidene) amino] antipyrine thiosemicarbazone (BAAPTS) with the general composition LnX 3 .n(BAAPTS) (X =Cl - , n = 2; X = NO -3 , n = 1; Ln = La, Pr, Nd, Sm, Gd, Tb, Dy and Ho) have been synthesized and characterized by chemical analysis, conductance, molar weight, magnetic moments measurements, infrared and electronic spectra. The ligand BAAPTS behaves as neutral tridentate (N, N, S) ligand. The probable coordination number is nine in these complexes. (author)

  6. 2-(2′-Pyridyl)-4,6-diphenylphosphinine versus 2-(2′-Pyridyl)-4,6-diphenylpyridine: Synthesis, Characterization, and Reactivity of Cationic RhIII and IrIII Complexes Based on Aromatic Phosphorus Heterocycles

    NARCIS (Netherlands)

    de Krom, I.; Broeckx, L.E.E.; Lutz, M.; Müller, Christian

    2013-01-01

    The bidentate P,N hybrid ligand 1 allows access for the first time to novel cationic phosphinine-based RhIII and IrIII complexes, broadening significantly the scope of low-coordinate aromatic phosphorus heterocycles for potential applications. The coordination chemistry of 1 towards RhIII and IrIII

  7. Synthesis and characterization of a uranium(III) complex containing a redox-active 2,2'-bipyridine ligand.

    Science.gov (United States)

    Kraft, Steven J; Fanwick, Phillip E; Bart, Suzanne C

    2010-02-01

    Hydrotris(3,5-dimethylpyrazolyl)borate uranium(III) diiodide derivatives have been prepared as an entry into low-valent uranium chemistry with these ligands. The bis(tetrahydrofuran) adduct, Tp*UI(2)(THF)(2) (1) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate), was synthesized by addition of sodium hydrotris(3,5-dimethylpyrazolyl)borate (NaTp*) to an equivalent of UI(3)(THF)(4). Addition of 2,2'-bipyridine (2,2'-bpy) to 1 displaced the THF molecules producing Tp*UI(2)(2,2'-bpy) (2). Both derivatives were characterized by (1)H NMR and IR spectroscopies, magnetic measurements, and X-ray crystallography. Reduction of both species was attempted with two equivalents of potassium graphite. The reduction of 1 did not result in a clean product, but rather decomposition and ligand redistribution. However, compound 2 was reduced to form Tp*(2)U(2,2'-bpy), 3, which is composed of a uranium(III) ion with a radical monoanionic bipyridine ligand. This was confirmed by X-ray crystallography, which revealed distortions in the bond lengths of the bipyridine consistent with reduction. Further support was obtained by (1)H NMR spectroscopy, which showed resonances shifted far upfield, consistent with radical character on the 2,2'-bipyridine ligand. Future studies will explore the reactivity of this compound as well as the consequences for redox-activity in the bipyridine ligand.

  8. Metalloprobes: Synthesis, Characterization, and Potency of a Novel Gallium(III) Complex in Human Epidermal Carcinoma Cells

    Science.gov (United States)

    Harpstrite, Scott E.; Prior, Julie; Rath, Nigam P.; Sharma, Vijay

    2009-01-01

    Multidrug resistance (MDR) mediated by overexpression of the MDR1 gene product, P-glycoprotein (Pgp), represents one of the best characterized barriers to chemotherapeutic treatment in cancer and may be a pivotal factor in progression of Alzheimer’s disease (AD). Thus, agents capable of probing Pgp-mediated transport could be beneficial in biomedical imaging. Herein, we synthesized and structurally characterized a gallium(III) complex of the naphthol-Schiff base ligand (5). The crystal structure revealed octahedral geometry for the metallodrug. Cytotoxicity profiles of 5 were evaluated in KB-3-1 (Pgp−) and KB-8-5 (Pgp+) human epidermal carcinoma cell lines. Compared with an LC50 (the half-maximal cytotoxic concentration) value of 1.93 μM in drug-sensitive (Pgp−) cells, the gallium(III) complex 5 demonstrated an LC50 value > 100 μM in drug-resistant (Pgp+) cells, thus indicating that 5 was recognized by the Pgp as its substrate, thereby extruded from the cells and sequestered away from their cytotoxic targets. Radiolabeled analogues of 5 could be beneficial in noninvasive imaging of Pgp-mediated transport in vivo. PMID:17617464

  9. Design and Synthesis of Pyrimidine-Based Iridium(III) Complexes with Horizontal Orientation for Orange and White Phosphorescent OLEDs.

    Science.gov (United States)

    Cui, Lin-Song; Liu, Yuan; Liu, Xiang-Yang; Jiang, Zuo-Quan; Liao, Liang-Sheng

    2015-05-27

    Two phosphorescent Ir(III) complexes Ir(ppm)2(acac) and Ir(dmppm)2(acac) were synthesized and characterized with emission ranged at 584/600 nm and high photoluminescence quantum yields (PLQYs) of 0.90/0.92, respectively. The angle-dependent PL spectra analysis reveals that the two orange iridium(III) complexes embodied horizontal orientation property. The high photoluminescence quantum yield and high horizontal dipoles ratio determine their excellent device performance. The devices based on Ir(ppm)2(acac) and Ir(dmppm)2(acac) achieved efficiencies of 26.8% and 28.2%, respectively, which can be comparable to the best orange phosphorescent devices reported in the literature. Furthermore, with the introduction of FIrpic as sky-blue emitter, phosphorescent two-element white organic light-emitting devices (OLEDs) have been realized with external quantum efficiencies (EQEs) as high as 25%, which are the highest values among the reported two-element white OLEDs.

  10. Steady Modeling for an Ammonia Synthesis Reactor Based on a Novel CDEAS-LS-SVM Model

    Directory of Open Access Journals (Sweden)

    Zhuoqian Liu

    2014-01-01

    Full Text Available A steady-state mathematical model is built in order to represent plant behavior under stationary operating conditions. A novel modeling using LS-SVR based on Cultural Differential Evolution with Ant Search is proposed. LS-SVM is adopted to establish the model of the net value of ammonia. The modeling method has fast convergence speed and good global adaptability for identification of the ammonia synthesis process. The LS-SVR model was established using the above-mentioned method. Simulation results verify the validity of the method.

  11. A mode III moving interfacial crack based on strip magneto-electric polarization saturation model

    International Nuclear Information System (INIS)

    Xia, Xiaodong; Zhong, Zheng

    2015-01-01

    This paper deals with a mode III Yoffe-type interfacial crack propagating subsonically under the moving strip magneto-electric saturation model. Nonlinear effects are characterized by different magnetic and electric saturation strips around the crack tip. Employing the extended Stroh method, we obtain generalized moving interfacial dislocation densities analytically under impermeable magneto-electric crack boundary conditions. The generalized intensity factor and local energy release rate with nonlinear effects are derived as fracture parameters for the moving magneto-electro-elastic (MEE) interfacial crack. Numerical results are presented to show the characteristics of fracture dominant parameters with respect to the loading as well as the propagation velocity. In addition, a dimensionless parameter defined by the ratio of the volume fraction of the composite constituents is proposed to evaluate the influences of the MEE bimaterial properties. This research will give us ideas on material selection for optimizing the fracture toughness of MEE composites. (paper)

  12. Apoptotic and chemotherapeutic properties of iron(III-salophene in an ovarian cancer animal model

    Directory of Open Access Journals (Sweden)

    Thilo S Lange

    2008-12-01

    Full Text Available Thilo S Lange1,2, Carolyn McCourt2, Rakesh K Singh2, Kyu Kwang Kim2, Ajay P Singh3, Brian S Luisi4, Onur Alptürk5, Robert M Strongin6, Laurent Brard21Division of Biology and Medicine Brown University, Providence, R1, USA; 2Molecular Therapeutics Laboratory, Program in Women’s Oncology, Department of Obstetrics and Gynecology, Women and Infants’ Hospital of RI, Warren Alpert Medical School of Brown University, Providence, RI, USA; 3Department of Plant Biology, Rutgers University, New Brunswick, NJ, USA; 4Department of Chemistry, Brown University, Providence, RI, USA; 5Department of Medicine, University of Pittsburgh School of Medicine, Pittsburgh, PA, USA; 6Department of Chemistry, Portland State University, Portland, OR, USAAbstract: The cytotoxicity of organometallic compounds iron(III-, cobalt(III-, manganese(II-, and copper(II-salophene (-SP on platinum-resistant ovarian cancer cell lines was compared. Fe-SP displayed selective cytotoxicity (IC50 at ∼1 μM against SKOV-3 and OVCAR-3 cell lines while Co-SP caused cytotoxic effects only at higher concentrations (IC50 at 60 μM and Cu-SP effects were negligible. High cytotoxicity of Mn-SP (30–60 μM appeared to be nonspecific because the Mn-chloride salt reduced cell viability similarly. The effect of Fe-SP at 1 μM proved to be ovarian cancer cell selective when compared to a panel of cell lines derived from different tumors. The first irreversible step in the induction of cell death by Fe-SP occurred after 3 hrs as indicated by the mitochondrial transmembrane potential (ΔΨm and was mainly linked to apoptotic, not necrotic events. To evaluate the toxicity of Fe-SP in vivo we conducted an acute toxicity study in rats. The LD50 of Fe-SP is >2000 mg/kg orally and >5.5 mg/kg body weight by intraperitoneal injection. An ovarian cancer animal model showed that the chemotherapeutic relevant dose of Fe-SP in rats is 0.5–1 mg/kg body weight. The present report suggests that Fe-SP is a

  13. Synthesis, characterization and in vitro and in vivo photodynamic activities of a gallium(iii) tris(ethoxycarbonyl)corrole.

    Science.gov (United States)

    Zhang, Zhao; Wang, Hua-Hua; Yu, Hua-Jun; Xiong, Yu-Zhen; Zhang, Hai-Tao; Ji, Liang-Nian; Liu, Hai-Yang

    2017-07-25

    Corroles have been previously demonstrated to be a new and promising photosensitizer (PS) in photodynamic therapy (PDT) for cancer cells. This research reported the preparation of an electron-deficient flat gallium(iii) tris(ethoxycarbonyl)corrole (1-Ga). Its in vitro PDT activities towards different cancer cell lines were examined, and the best PDT activity was observed in A549 cell lines. 1-Ga could penetrate the cell membrane rapidly and exhibit remarkable photo-cytotoxicity. 1-Ga can induce A549 cell apoptosis via ROS-mediated mitochondrial pathways, in which p38 and sirt-1 proteins play a key role. A PTD test in vivo showed that 1-Ga can significantly reduce the growth of A549 xenografted tumor cells without an obvious loss of mice weight upon PDT treatment.

  14. Cerium(III) pivalate [Ce(Piv)3(HPiv)3]2: synthesis, crystal structure, and thermal stability

    International Nuclear Information System (INIS)

    Khudyakov, M.Yu.; Kuz'mina, N.P.; Pisarevskij, A.P.; Martynenko, L.I.

    2002-01-01

    Complex [Ce(Piv) 3 (HPiv) 3 ] 2 was prepared by precipitation of cerium(III) nitrate aqueous solution with salt NH 4 (Piv) (HPiv = pivalic acid) and subsequent recrystallization from 5% HPiv solution in hexane. According to data of X-ray diffraction analysis and IR spectroscopy crystal structure of the complex is built of centrally symmetric dimers, in which cerium atoms are bound by four bridge pivalate ligands. Thermal analysis suggests that heating of the complex in nitrogen atmosphere results first in splitting off six HPiv molecules in the range of 90-190 deg C and then in thermolysis of Ce(Piv) 3 formed at 290-450 deg C. Sublimation of Ce(Piv) 3 occurs in the range of 290-350 deg C along with thermolysis during heating in vacuum (0.01 mm Hg), which permits preparing CeO 2 films by the method of chemical precipitation from gaseous phase [ru

  15. Development of a hydrogen diffusion gothic model of MARK III-containment

    Energy Technology Data Exchange (ETDEWEB)

    Hung, Zhen-Yu [National Tsing Hua Univ., Dept. of Engineering and System Science, Hsinchu, Taiwan (China); Huang, Yu-Kai; Pei, Bau-Shei [National Tsing Hua Univ., Inst. of Nuclear Engineering Science, Hsinchu, Taiwan (China); Hsu, Wen-Sheng [National Tsing Hua Univ., Nuclear Science and Technology Development Center, Hsinchu, Taiwan (China); Chen, Yen-Shu [Institute of Nuclear Energy Research, Nuclear Engineering Div., Taiyuan County, Taiwan (China)

    2015-07-15

    The accident that occurred at the Fukushima Daiichi Nuclear Power Plant is a reminder of the danger of hydrogen explosion within a reactor building. Sufficiently high hydrogen concentration may cause an explosion that could damage the structure, resulting in the release of radioisotopes into the environment. In the first part of this study, a gas diffusion experiment was performed, in which helium was used as the working fluid. An analytical model was also developed using the GOTHIC code and the model predictions of the helium distribution were found to be in good agreement with the experimentally measured data. In the second part of the study, a model of the Mark III containment of the Kuosheng Plant in Taiwan was developed, and was applied to a long-term station blackout (SBO) accident similar to that of the Fukushima plant. The hydrogen generation was calculated using the Modular Accident Analysis Program and was used as the boundary condition for the GOTHIC containment model. The simulation results revealed that the hydrogen concentration at the first floor of the wetwell in the containment reached 4 % 9.7 h after the accident. This indicated the possibility of dangerous conditions inside the containment. Although active hydrogen ignitors are already installed in the Kuosheng plant, the findings of this study indicate that it may be necessary to add passive recombiners to prolong an SBO event.

  16. Development of a hydrogen diffusion gothic model of MARK III-containment

    International Nuclear Information System (INIS)

    Hung, Zhen-Yu; Huang, Yu-Kai; Pei, Bau-Shei; Hsu, Wen-Sheng; Chen, Yen-Shu

    2015-01-01

    The accident that occurred at the Fukushima Daiichi Nuclear Power Plant is a reminder of the danger of hydrogen explosion within a reactor building. Sufficiently high hydrogen concentration may cause an explosion that could damage the structure, resulting in the release of radioisotopes into the environment. In the first part of this study, a gas diffusion experiment was performed, in which helium was used as the working fluid. An analytical model was also developed using the GOTHIC code and the model predictions of the helium distribution were found to be in good agreement with the experimentally measured data. In the second part of the study, a model of the Mark III containment of the Kuosheng Plant in Taiwan was developed, and was applied to a long-term station blackout (SBO) accident similar to that of the Fukushima plant. The hydrogen generation was calculated using the Modular Accident Analysis Program and was used as the boundary condition for the GOTHIC containment model. The simulation results revealed that the hydrogen concentration at the first floor of the wetwell in the containment reached 4 % 9.7 h after the accident. This indicated the possibility of dangerous conditions inside the containment. Although active hydrogen ignitors are already installed in the Kuosheng plant, the findings of this study indicate that it may be necessary to add passive recombiners to prolong an SBO event.

  17. Synthesis, photophysical and electrochemical properties, and protein-binding studies of luminescent cyclometalated iridium(III) bipyridine estradiol conjugates.

    Science.gov (United States)

    Lo, Kenneth Kam-Wing; Zhang, Kenneth Yin; Chung, Chi-Keung; Kwok, Karen Ying

    2007-01-01

    A new series of luminescent cyclometalated iridium(III) bipyridine estradiol conjugates [Ir(N-C)2(N-N)](PF6) (N-N = 5-(4-(17alpha-ethynylestradiolyl)phenyl)-2,2'-bipyridine, bpy-est, HN-C = 2-phenylpyridine, Hppy (1 a), 1-phenylpyrazole, Hppz (2 a), 7,8-benzoquinoline, Hbzq (3 a), 2-phenylquinoline, Hpq (4 a), 2-((1,1'-biphenyl)-4-yl)benzothiazole, Hbsb (5 a); N-N = 4-(N-(6-(4-(17alpha-ethynylestradiolyl)benzoylamino)hexyl)aminocarbonyl)-4'-methyl-2,2'-bipyridine, bpy-C6-est, HN-C = Hppy (1 b), Hppz (2 b), Hbzq (3 b), Hpq (4 b), Hbsb (5 b)) was synthesized, characterized, and their photophysical and electrochemical properties studied. Upon photoexcitation, all the complexes displayed intense and long-lived emission in fluid solutions at 298 K and in low-temperature glass. The emission of complexes 1 a-3 a and 1 b-3 b was assigned to a triplet metal-to-ligand charge-transfer ((3)MLCT) (dpi(Ir)-->pi*(bpy-est and N-C-)) state mixed with some triplet intraligand ((3)IL) (pi-->pi*) (N-C- and N-N) character. However, the emissive states of the pq- and bsb- complexes 4 a, 4 b, 5 a, and 5 b showed substantial (3)IL (pi-->pi*) (pq-/bsb-) character. The lipophilicity of all the complexes was determined by reversed-phase HPLC. Upon binding to estrogen receptor alpha, all of these iridium(III) estradiol conjugates exhibited emission enhancement and lifetime extension, rendering them a novel series of luminescent probes for this receptor.

  18. Are paleoclimate model ensembles consistent with the MARGO data synthesis?

    Directory of Open Access Journals (Sweden)

    J. C. Hargreaves

    2011-08-01

    Full Text Available We investigate the consistency of various ensembles of climate model simulations with the Multiproxy Approach for the Reconstruction of the Glacial Ocean Surface (MARGO sea surface temperature data synthesis. We discover that while two multi-model ensembles, created through the Paleoclimate Model Intercomparison Projects (PMIP and PMIP2, pass our simple tests of reliability, an ensemble based on parameter variation in a single model does not perform so well. We show that accounting for observational uncertainty in the MARGO database is of prime importance for correctly evaluating the ensembles. Perhaps surprisingly, the inclusion of a coupled dynamical ocean (compared to the use of a slab ocean does not appear to cause a wider spread in the sea surface temperature anomalies, but rather causes systematic changes with more heat transported north in the Atlantic. There is weak evidence that the sea surface temperature data may be more consistent with meridional overturning in the North Atlantic being similar for the LGM and the present day. However, the small size of the PMIP2 ensemble prevents any statistically significant results from being obtained.

  19. Dynamic Model of an Ammonia Synthesis Reactor Based on Open Information

    OpenAIRE

    Jinasena, Asanthi; Lie, Bernt; Glemmestad, Bjørn

    2016-01-01

    Ammonia is a widely used chemical, hence the ammonia manufacturing process has become a standard case study in the scientific community. In the field of mathematical modeling of the dynamics of ammonia synthesis reactors, there is a lack of complete and well documented models. Therefore, the main aim of this work is to develop a complete and well documented mathematical model for observing the dynamic behavior of an industrial ammonia synthesis reactor system. The model is complete enough to ...

  20. Development and validation of a model TRIGA Mark III reactor with code MCNP5

    International Nuclear Information System (INIS)

    Galicia A, J.; Francois L, J. L.; Aguilar H, F.

    2015-09-01

    The main purpose of this paper is to obtain a model of the reactor core TRIGA Mark III that accurately represents the real operating conditions to 1 M Wth, using the Monte Carlo code MCNP5. To provide a more detailed analysis, different models of the reactor core were realized by simulating the control rods extracted and inserted in conditions in cold (293 K) also including an analysis for shutdown margin, so that satisfied the Operation Technical Specifications. The position they must have the control rods to reach a power equal to 1 M Wth, were obtained from practice entitled Operation in Manual Mode performed at Instituto Nacional de Investigaciones Nucleares (ININ). Later, the behavior of the K eff was analyzed considering different temperatures in the fuel elements, achieving calculate subsequently the values that best represent the actual reactor operation. Finally, the calculations in the developed model for to obtain the distribution of average flow of thermal, epithermal and fast neutrons in the six new experimental facilities are presented. (Author)

  1. Trihalomethane exposures in indoor swimming pools: a level III fugacity model.

    Science.gov (United States)

    Dyck, Roberta; Sadiq, Rehan; Rodriguez, Manuel J; Simard, Sabrina; Tardif, Robert

    2011-10-15

    The potential for generation of disinfection byproducts (DBPs) in swimming pools is high due to the concentrations of chlorine required to maintain adequate disinfection, and the presence of organics introduced by the swimmers. Health Canada set guidelines for trihalomethanes (THMs) in drinking water; however, no such guideline exists for swimming pool waters. Exposure occurs through ingestion, inhalation and dermal contact in swimming pools. In this research, a multimedia model is developed to evaluate exposure concentrations of THMs in the air and water of an indoor swimming pool. THM water concentration data were obtained from 15 indoor swimming pool facilities in Quebec (Canada). A level III fugacity model is used to estimate inhalation, dermal contact and ingestion exposure doses. The results of the proposed model will be useful to perform a human health risk assessment and develop risk management strategies including developing health-based guidelines for disinfection practices and the design of ventilation system for indoor swimming pools. Copyright © 2011 Elsevier Ltd. All rights reserved.

  2. Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems.

    Science.gov (United States)

    Musumeci, Domenica; Rozza, Lucia; Merlino, Antonello; Paduano, Luigi; Marzo, Tiziano; Massai, Lara; Messori, Luigi; Montesarchio, Daniela

    2015-08-21

    The interaction of the anticancer Ru(iii) complex AziRu - in comparison with its analogue NAMI-A, currently in advanced clinical trials as an antimetastatic agent - with DNA model systems, both single stranded and duplex oligonucleotides, was investigated using a combined approach, including absorption UV-vis spectroscopy, circular dichroism (CD) and electrospray mass spectrometry (ESI-MS) techniques. UV-vis absorption spectra of the Ru complexes were recorded at different times in a pseudo-physiological solution, to monitor the ligand exchange processes in the absence and in the presence of the examined oligonucleotides. CD experiments provided information on the overall conformational changes of the DNA model systems induced by these metal complexes. UV- and CD-monitored thermal denaturation studies were performed to analyse the effects of AziRu and NAMI-A on the stability of the duplex structures. ESI-MS experiments, carried out on the oligonucleotide/metal complex mixtures under investigation, allowed us to detect the formation of stable adducts between the guanine-containing oligomers and the ruthenium complexes. These data unambiguously demonstrate that both AziRu and NAMI-A can interact with the DNA model systems. Although very similar in their structures, the two metal compounds manifest a markedly different reactivity with the examined sequences, respectively, with either a naked Ru(3+) ion or a Ru(Im)(3+) (Im = imidazole) fragment being incorporated into the oligonucleotide structure via stable linkages.

  3. Homeostatic mechanisms in dopamine synthesis and release: a mathematical model

    Directory of Open Access Journals (Sweden)

    Nijhout H Frederik

    2009-09-01

    Full Text Available Abstract Background Dopamine is a catecholamine that is used as a neurotransmitter both in the periphery and in the central nervous system. Dysfunction in various dopaminergic systems is known to be associated with various disorders, including schizophrenia, Parkinson's disease, and Tourette's syndrome. Furthermore, microdialysis studies have shown that addictive drugs increase extracellular dopamine and brain imaging has shown a correlation between euphoria and psycho-stimulant-induced increases in extracellular dopamine 1. These consequences of dopamine dysfunction indicate the importance of maintaining dopamine functionality through homeostatic mechanisms that have been attributed to the delicate balance between synthesis, storage, release, metabolism, and reuptake. Methods We construct a mathematical model of dopamine synthesis, release, and reuptake and use it to study homeostasis in single dopaminergic neuron terminals. We investigate the substrate inhibition of tyrosine hydroxylase by tyrosine, the consequences of the rapid uptake of extracellular dopamine by the dopamine transporters, and the effects of the autoreceoptors on dopaminergic function. The main focus is to understand the regulation and control of synthesis and release and to explicate and interpret experimental findings. Results We show that the substrate inhibition of tyrosine hydroxylase by tyrosine stabilizes cytosolic and vesicular dopamine against changes in tyrosine availability due to meals. We find that the autoreceptors dampen the fluctuations in extracellular dopamine caused by changes in tyrosine hydroxylase expression and changes in the rate of firing. We show that short bursts of action potentials create significant dopamine signals against the background of tonic firing. We explain the observed time courses of extracellular dopamine responses to stimulation in wild type mice and mice that have genetically altered dopamine transporter densities and the observed

  4. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Hosni, Mongia [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Farhat, Samir, E-mail: farhat@lspm.cnrs.fr [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Viana, Bruno [LCMCP Chimie-Paristech, UPMC, Collège de France, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Mgaidi, Arbi [Laboratoire de chimie minérale industrielle université Tunis el Manar (Tunisia)

    2014-12-05

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation.

  5. Modeling methodology for supply chain synthesis and disruption analysis

    Science.gov (United States)

    Wu, Teresa; Blackhurst, Jennifer

    2004-11-01

    The concept of an integrated or synthesized supply chain is a strategy for managing today's globalized and customer driven supply chains in order to better meet customer demands. Synthesizing individual entities into an integrated supply chain can be a challenging task due to a variety of factors including conflicting objectives, mismatched incentives and constraints of the individual entities. Furthermore, understanding the effects of disruptions occurring at any point in the system is difficult when working toward synthesizing supply chain operations. Therefore, the goal of this research is to present a modeling methodology to manage the synthesis of a supply chain by linking hierarchical levels of the system and to model and analyze disruptions in the integrated supply chain. The contribution of this research is threefold: (1) supply chain systems can be modeled hierarchically (2) the performance of synthesized supply chain system can be evaluated quantitatively (3) reachability analysis is used to evaluate the system performance and verify whether a specific state is reachable, allowing the user to understand the extent of effects of a disruption.

  6. Domestication as a model system for the extended evolutionary synthesis.

    Science.gov (United States)

    Zeder, Melinda A

    2017-10-06

    One of the challenges in evaluating arguments for extending the conceptual framework of evolutionary biology involves the identification of a tractable model system that allows for an assessment of the core assumptions of the extended evolutionary synthesis (EES). The domestication of plants and animals by humans provides one such case study opportunity. Here, I consider domestication as a model system for exploring major tenets of the EES. First I discuss the novel insights that niche construction theory (NCT, one of the pillars of the EES) provides into the domestication processes, particularly as they relate to five key areas: coevolution, evolvability, ecological inheritance, cooperation and the pace of evolutionary change. This discussion is next used to frame testable predictions about initial domestication of plants and animals that contrast with those grounded in standard evolutionary theory, demonstrating how these predictions might be tested in multiple regions where initial domestication took place. I then turn to a broader consideration of how domestication provides a model case study consideration of the different ways in which the core assumptions of the EES strengthen and expand our understanding of evolution, including reciprocal causation, developmental processes as drivers of evolutionary change, inclusive inheritance, and the tempo and rate of evolutionary change.

  7. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    International Nuclear Information System (INIS)

    Hosni, Mongia; Farhat, Samir; Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine; Viana, Bruno; Mgaidi, Arbi

    2014-01-01

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation

  8. GCR Environmental Models III: GCR Model Validation and Propagated Uncertainties in Effective Dose

    Science.gov (United States)

    Slaba, Tony C.; Xu, Xiaojing; Blattnig, Steve R.; Norman, Ryan B.

    2014-01-01

    This is the last of three papers focused on quantifying the uncertainty associated with galactic cosmic rays (GCR) models used for space radiation shielding applications. In the first paper, it was found that GCR ions with Z>2 and boundary energy below 500 MeV/nucleon induce less than 5% of the total effective dose behind shielding. This is an important finding since GCR model development and validation have been heavily biased toward Advanced Composition Explorer/Cosmic Ray Isotope Spectrometer measurements below 500 MeV/nucleon. Weights were also developed that quantify the relative contribution of defined GCR energy and charge groups to effective dose behind shielding. In the second paper, it was shown that these weights could be used to efficiently propagate GCR model uncertainties into effective dose behind shielding. In this work, uncertainties are quantified for a few commonly used GCR models. A validation metric is developed that accounts for measurements uncertainty, and the metric is coupled to the fast uncertainty propagation method. For this work, the Badhwar-O'Neill (BON) 2010 and 2011 and the Matthia GCR models are compared to an extensive measurement database. It is shown that BON2011 systematically overestimates heavy ion fluxes in the range 0.5-4 GeV/nucleon. The BON2010 and BON2011 also show moderate and large errors in reproducing past solar activity near the 2000 solar maximum and 2010 solar minimum. It is found that all three models induce relative errors in effective dose in the interval [-20%, 20%] at a 68% confidence level. The BON2010 and Matthia models are found to have similar overall uncertainty estimates and are preferred for space radiation shielding applications.

  9. Synthesis of potent inhibitor/span>s of β-ketoacyl-acyl carrier protein synthase III as potential antimicrobial agents.

    Science.gov (United States)

    Liu, Yan; Zhong, Wu; Li, Rui-Juan; Li, Song

    2012-04-25

    Mycobacterium tuberculosis FabH, an essential enzyme in the mycolic acid biosynthetic pathway, is an attractive target for novel anti-tubercolosis agents. Structure-based design and synthesis of 1-(4-carboxybutyl)-4-(4-(substituted benzyloxy)phenyl)-1H-pyrrole-2-carboxylic acid derivatives 7a-h, a subset of eight potential FabH inhibitors, is described in this paper. The Vilsmeier-Haack reaction was employed as a key step. The structures of all the newly synthesized compounds were identified by IR, ¹H-NMR, ¹³C-NMR, ESI-MS and HRMS. The alamarBlue™ microassay was employed to evaluate the compounds 7a-h against Mycobacterium tuberculosis H₃₇Rv. The results demonstrate that the compound 7d possesses good in vitro antimycobacterial activity against Mycobacterium tuberculosis H₃₇Rv (Minimum Inhibitory Concentration value [MIC], 12.5 µg/mL).These compounds may prove useful in the discovery and development of new anti-tuberculosis drugs.

  10. Hydrothermal synthesis, structure, heterogeneous catalytic activity and photoluminescent properties of a novel homoleptic Sm(III)-organic framework

    Energy Technology Data Exchange (ETDEWEB)

    Ay, Burak [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Yildiz, Emel, E-mail: eeyildiz@cu.edu.tr [Department of Chemistry, Arts and Science Faculty,Çukurova University, 01330 Adana (Turkey); Felts, Ashley C.; Abboud, Khalil A. [Department of Chemistry, University of Florida, Gainesville, FL 32611 (United States)

    2016-12-15

    A novel metal-organic framework, (H{sub 2}pip){sub n}[Sm{sub 2}(pydc){sub 4}(H{sub 2}O){sub 2}]{sub n} (1) (H{sub 2}pydc=2,6-pyridinedicarboxylic acid, H{sub 2}pip=piperazine) has been synthesized under hydrothermal conditions and characterized by the elemental analysis, inductively coupled plasma (ICP) spectrometer, fourier transform infrared (FT-IR) spectra, thermogravimetric analysis (TGA), single crystal X-ray diffraction analysis and powder X-ray diffraction (PXRD). The structure of 1 was determined to be three-dimensional, linked along Sm-O-Sm chains. The asymmetric unit consisted of one singly anionic fragment consisting of Sm(III) coordinated to two H{sub 2}pydc ligands and one water, and one half of a protonated H{sub 2}pip, which sits on an inversion center. 1 exhibited luminescence emission bands at 534 nm at room temperature when excited at 440 nm. Its thermal behavior and catalytic performance were investigated and the selectivity was measured as 100% for the oxidation of thymol to thymoquinone. - Graphical abstract: A novel 3D lanthanide-organic framework has been synthesized under hydrothermal conditions. The thermal behavior and catalytic performance of 1 were investigated and its selectivity was measured as 100% for the oxidation of thymol to thymoquinone.

  11. Synthesis, structures and magnetic properties of two chiral mixed-valence iron(ii,iii) coordination networks.

    Science.gov (United States)

    Xue, Yun-Shan; Tan, Xu; Zhou, Mengjie; Mei, Hua; Xu, Yan

    2017-12-21

    Two rare chiral mixed-valence iron(ii,iii) coordination networks d-and l-{[Fe II FeO(BTC) 3 (DEF) 3 ]·0.5H 2 O} n (d-1 and l-1) (H 3 BTC = 1,3,5-benzenetricarboxylic acid; DEF = N,N-diethylformamide) have been synthesized without any chiral auxiliary under the solvothermal conditions and structurally characterized by single crystal X-ray crystallography. Structural analysis indicates that these two polymers d-1 and l-1 are enantiomers. The only difference between d-1 and l-1 is that the framework of compound l-1 consists of left-handed double helical chains, while d-1 consists of right-handed double helical chains. Two distinct subunits (SBUs), {(μ 3 -O)Fe(COO) 6 (DEF) 3 } and {Fe II (COO) 6 }, are observed in both structures simultaneously. The integration of two distinct SBUs leads to a trinodal (3,3,6)-connected net with an unusual structural topology. Interestingly, despite the achiral nature of H 3 BTC, the resulting framework exhibits rare chiral helical channels. The experiments show that dodecatungstosilic acid acts as a catalyst which could increase the conversion of the initial reactant. The magnetic studies indicate antiferromagnetic interactions between Fe 3+ ions. Additionally, the luminescence studies revealed that the compound exhibited strong photoluminescence emissions at room temperature with a peak at 457 nm, owing to the strong interactions between organic linkers and metal clusters.

  12. Chromium(III) complexes bearing 2-benzazole-1,10-phenanthrolines: synthesis, molecular structures and ethylene oligomerization and polymerization.

    Science.gov (United States)

    Zhang, Min; Wang, Kefeng; Sun, Wen-Hua

    2009-08-28

    The 2-benzazole-1,10-phenanthrolines and their chromium(III) complexes were synthesized and characterized by elemental and spectroscopic analyses as well as by single-crystal X-ray crystallography. X-Ray crystallographic analyses of C6 and C8 reveal an octahedral geometry around both chromium centers. The electronic spectra of the chromium complexes exhibit d-d transitions typically of a pseudo-octahedral coordinated d(3) ion, falling into the region nu(1)(4)A(2g)-->(4)T(2g) 600-700 nm,nu(2)(4)A(2g)-->(4)T(1g)(F) 430-470 nm, and the 10Dq values between 15674 and 16529 cm(-1). The variation of the heteroatoms (X = N, O, S) in benzazole group shows regular influence on the 10Dq values as 10Dq (O) > 10Dq (N) > 10Dq (S), which reflects the sigma-donor/pi-acceptor properties of these benzazole ligands. Upon activation with modified methylaluminoxane (MMAO), these complexes exhibited high activities for ethylene oligomerization (up to 7.36 x 10(6) g mol(-1) (Cr) h(-1)) and ethylene polymerization (up to 1.28 x 10(6) g mol(-1) (Cr) h(-1)). The effects of non-coordinated N, O or S heteroatoms in the ligands have been examined, and interestingly catalytic activities also strictly adhered to the trend O > N > S under various ethylene pressures. Reaction conditions significantly influenced the catalytic properties of the complexes.

  13. Physiotherapy and low back pain - part iii: outcomes research utilising the biosychosocial model: psychosocial outcomes

    Directory of Open Access Journals (Sweden)

    L. D. Bardin

    2003-02-01

    has evolved that necessitates the use of a biopsychosocial model, focusing on illness rather than disease and incorporating the biological, psychological and social aspects that are important to understand and to study LBP in its chronic form. Traditional outcome measures that measure elements within the biological component are limited to assess the spectrum of impacts caused by chronic low back pain (CLBP and the validity, reliability and sensitivity of some of these measures has been questioned.Few physiologic tests of spine function are clinically meaningful to patients, objective physical findings can be absent, and in CLBP disability and activity intolerance are often disproportional to the original injury. Biological outcomes should be complemented by outcomes of the psychosocial aspects of back pain that measure the considerable functional and emotional impact on the quality of life of patients experiencing low back dysfunction. Outcomes research is an analysis of clinical practice as it actually occurs and can  make a valuable contribution to understanding the multidimensional impact of LBP. Psychosocial aspects of the biopsychosocial model for outcomes research are discussed in part III: functional status/disability, psychological impairment, patient satisfaction, health related quality of life

  14. Physiotherapy and low back pain - part iii: outcomes research utilising the biosychosocial model: psychosocial outcomes

    Directory of Open Access Journals (Sweden)

    L. D. Bardin

    2003-02-01

    Full Text Available A comprehensive understanding of low back pain (LBPhas evolved that necessitates the use of a biopsychosocial model, focusing on illness rather than disease and incorporating the biological, psychological and social aspects that are important to understand and to study LBP in its chronic form. Traditional outcome measures that measure elements within the biological component are limited to assess the spectrum of impacts caused by chronic low back pain (CLBP and the validity, reliability and sensitivity of some of these measures has been questioned.Few physiologic tests of spine function are clinically meaningful to patients, objective physical findings can be absent, and in CLBP disability and activity intolerance are often disproportional to the original injury. Biological outcomes should be complemented by outcomes of the psychosocial aspects of back pain that measure the considerable functional and emotional impact on the quality of life of patients experiencing low back dysfunction. Outcomes research is an analysis of clinical practice as it actually occurs and can  make a valuable contribution to understanding the multidimensional impact of LBP. Psychosocial aspects of the biopsychosocial model for outcomes research are discussed in part III: functional status/disability, psychological impairment, patient satisfaction, health related quality of life

  15. Modeling and experimental assessment of a buried Leu–Ile mutation in dengue envelope domain III

    International Nuclear Information System (INIS)

    Kulkarni, Manjiri R.; Numoto, Nobutaka; Ito, Nobutoshi; Kuroda, Yutaka

    2016-01-01

    Envelope protein domain III (ED3) of the dengue virus is important for both antibody binding and host cell interaction. Here, we focused on how a L387I mutation in the protein core could take place in DEN4 ED3, but cannot be accommodated in DEN3 ED3 without destabilizing its structure. To this end, we modeled a DEN4_L387I structure using the Penultimate Rotamer Library and taking the DEN4 ED3 main-chain as a fixed template. We found that three out of seven Ile 387 conformers fit in DEN4 ED3 without introducing the severe atomic clashes that are observed when DEN3 serotype’s ED3 is used as a template. A more extensive search using 273 side-chain rotamers of the residues surrounding Ile 387 confirmed this prediction. In order to assess the prediction, we determined the crystal structure of DEN4_L387I at 2 Å resolution. Ile 387 indeed adopted one of the three predicted rotamers. Altogether, this study demonstrates that the effects of single mutations are to a large extent successfully predicted by systematically modeling the side-chain structures of the mutated as well as those of its surrounding residues using fixed main-chain structures and assessing inter-atomic steric clashes. More accurate and reliable predictions require considering sub-angstrom main-chain deformation, which remains a challenging task. - Highlights: • We mutated L387I of DEN4 ED3 and examined its effects on structure and stability. • We modeled the side-chain of Ile 387 using DEN4 ED3's structure as a template. • We determined the crystal structure of DEN4_L387I and confirmed the modeling. • Side-chain repacking occurring around Ile 387 involved >3 inter-connected residues. • These results explained why L387I mutation in DEN4 ED3 conserves thermostability.

  16. Carbonic anhydrase III (Car3 is not required for fatty acid synthesis and does not protect against high-fat diet induced obesity in mice.

    Directory of Open Access Journals (Sweden)

    Sarah W Renner

    Full Text Available Carbonic anhydrases are a family of enzymes that catalyze the reversible condensation of water and carbon dioxide to carbonic acid, which spontaneously dissociates to bicarbonate. Carbonic anhydrase III (Car3 is nutritionally regulated at both the mRNA and protein level. It is highly enriched in tissues that synthesize and/or store fat: liver, white adipose tissue, brown adipose tissue, and skeletal muscle. Previous characterization of Car3 knockout mice focused on mice fed standard diets, not high-fat diets that significantly alter the tissues that highly express Car3. We observed lower protein levels of Car3 in high-fat diet fed mice treated with niclosamide, a drug published to improve fatty liver symptoms in mice. However, it is unknown if Car3 is simply a biomarker reflecting lipid accumulation or whether it has a functional role in regulating lipid metabolism. We focused our in vitro studies toward metabolic pathways that require bicarbonate. To further determine the role of Car3 in metabolism, we measured de novo fatty acid synthesis with in vitro radiolabeled experiments and examined metabolic biomarkers in Car3 knockout and wild type mice fed high-fat diet. Specifically, we analyzed body weight, body composition, metabolic rate, insulin resistance, serum and tissue triglycerides. Our results indicate that Car3 is not required for de novo lipogenesis, and Car3 knockout mice fed high-fat diet do not have significant differences in responses to various diets to wild type mice.

  17. Synthesis, Photochemical, and Redox Properties of Gold(I) and Gold(III) Pincer Complexes Incorporating a 2,2':6',2"-Terpyridine Ligand Framework.

    Science.gov (United States)

    Gimeno, M Concepción; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M Elena; Rodríguez-Castillo, María; Tena, María-Teresa; Day, David P; Lawrence, Elliot J; Wildgoose, Gregory G

    2015-11-16

    Reaction of [Au(C6F5)(tht)] (tht = tetrahydrothiophene) with 2,2':6',2"-terpyridine (terpy) leads to complex [Au(C6F5)(η(1)-terpy)] (1). The chemical oxidation of complex (1) with 2 equiv of [N(C6H4Br-4)3](PF6) or using electrosynthetic techniques affords the Au(III) complex [Au(C6F5)(η(3)-terpy)](PF6)2 (2). The X-ray diffraction study of complex 2 reveals that the terpyridine acts as tridentate chelate ligand, which leads to a slightly distorted square-planar geometry. Complex 1 displays fluorescence in the solid state at 77 K due to a metal (gold) to ligand (terpy) charge transfer transition, whereas complex 2 displays fluorescence in acetonitrile due to excimer or exciplex formation. Time-dependent density functional theory calculations match the experimental absorption spectra of the synthesized complexes. In order to further probe the frontier orbitals of both complexes and study their redox behavior, each compound was separately characterized using cyclic voltammetry. The bulk electrolysis of a solution of complex 1 was analyzed by spectroscopic methods confirming the electrochemical synthesis of complex 2.

  18. Expression of metallothionein-I, -II, and -III in Alzheimer disease and animal models of neuroinflammation

    DEFF Research Database (Denmark)

    Hidalgo, Juan; Penkowa, Milena; Espejo, Carmen

    2006-01-01

    In recent years it has become increasingly clear that the metallothionein (MT) family of proteins is important in neurobiology. MT-I and MT-II are normally dramatically up-regulated by neuroinflammation. Results for MT-III are less clear. MTs could also be relevant in human neuropathology. In Alz......-II, and MT-III in brain physiology....

  19. Simple Models for Model-based Portfolio Load Balancing Controller Synthesis

    DEFF Research Database (Denmark)

    Edlund, Kristian Skjoldborg; Mølbak, Tommy; Bendtsen, Jan Dimon

    2010-01-01

    This paper presents a collection of models of so-called 'effectuators', i.e., subsystems in a power plant portfolio that represent control actions with associated dynamics and actuation costs. These models are derived in order to facilitate higher-level model-based control synthesis of a portfolio...... of generation units existing in an electrical power supply network, for instance in model-based predictive control or declarative control schemes. We focus on the effectuators found in the Danish power system. In particular, the paper presents models for boiler load, district heating, condensate throttling...... and wind turbine effectuators. Each model is validated against actual measurement data. Considering their simplicity, the models fit the observed data very well and are thus suitable for control purposes....

  20. Comparison of the Mortality Probability Admission Model III, National Quality Forum, and Acute Physiology and Chronic Health Evaluation IV hospital mortality models: implications for national benchmarking*.

    Science.gov (United States)

    Kramer, Andrew A; Higgins, Thomas L; Zimmerman, Jack E

    2014-03-01

    To examine the accuracy of the original Mortality Probability Admission Model III, ICU Outcomes Model/National Quality Forum modification of Mortality Probability Admission Model III, and Acute Physiology and Chronic Health Evaluation IVa models for comparing observed and risk-adjusted hospital mortality predictions. Retrospective paired analyses of day 1 hospital mortality predictions using three prognostic models. Fifty-five ICUs at 38 U.S. hospitals from January 2008 to December 2012. Among 174,001 intensive care admissions, 109,926 met model inclusion criteria and 55,304 had data for mortality prediction using all three models. None. We compared patient exclusions and the discrimination, calibration, and accuracy for each model. Acute Physiology and Chronic Health Evaluation IVa excluded 10.7% of all patients, ICU Outcomes Model/National Quality Forum 20.1%, and Mortality Probability Admission Model III 24.1%. Discrimination of Acute Physiology and Chronic Health Evaluation IVa was superior with area under receiver operating curve (0.88) compared with Mortality Probability Admission Model III (0.81) and ICU Outcomes Model/National Quality Forum (0.80). Acute Physiology and Chronic Health Evaluation IVa was better calibrated (lowest Hosmer-Lemeshow statistic). The accuracy of Acute Physiology and Chronic Health Evaluation IVa was superior (adjusted Brier score = 31.0%) to that for Mortality Probability Admission Model III (16.1%) and ICU Outcomes Model/National Quality Forum (17.8%). Compared with observed mortality, Acute Physiology and Chronic Health Evaluation IVa overpredicted mortality by 1.5% and Mortality Probability Admission Model III by 3.1%; ICU Outcomes Model/National Quality Forum underpredicted mortality by 1.2%. Calibration curves showed that Acute Physiology and Chronic Health Evaluation performed well over the entire risk range, unlike the Mortality Probability Admission Model and ICU Outcomes Model/National Quality Forum models. Acute

  1. DECOVALEX - Mathematical models of coupled T-H-M processes for nuclear waste repositories. Report of phase III

    International Nuclear Information System (INIS)

    Jing, L.; Rutqvist, J.; Stephansson, O.

    1995-12-01

    This report presents the methodologies and results of the field/laboratory experiments and mathematical modeling defined for the phase III of the project. Results from test cases 2-6 are given in separate chapters of the report (which have been indexed separately), and the last chapter discusses the lessons learned from the three phases of the DECOVALEX project

  2. Exact Kantowski-Sachs and Bianchi types I and III cosmological models with a conformally invariant scalar field

    International Nuclear Information System (INIS)

    Accioly, A.J.

    1985-01-01

    Exact solutions of the Einstein-Conformally Invariant Scalar Field Equations are obtained for Kantowski-Sachs and Bianchi types I and III cosmologies. The presence of the conformally invariant scalar field is responsible for some interesting features of the solutions. In particular it is found that the Bianchi I model is consistent with the big-bang theory of cosmology. (Author) [pt

  3. DECOVALEX III PROJECT. Modelling of FEBEX In-Situ Test. Task1 Final Report

    Energy Technology Data Exchange (ETDEWEB)

    Alonso, E.E.; Alcoverro, J. [Univ. Politecnica de Catalunya, Barcelona (Spain)] (comps.)

    2005-02-15

    Task 1 of DECOVALEX III was conceived as a benchmark exercise supported by all field and laboratory data generated during the performance of the FEBEX experiment designed to study thermo-hydro-mechanical and thermo-hydro-geochemical processes of the buffer and rock in the near field. The task was defined as a series of three successive blind prediction exercises (Parts A, B and C), which cover the behaviour of both the rock and bentonite barrier. Research teams participating in the FEBEX task were given, for each of the three parts, a set of field and laboratory data theoretically sufficient to generate a proper model and were asked to submit predictions, at given locations and time, for some of the measured variables. The merits and limitations of different modeling approaches were therefore established. The teams could perform additional calculations, once the actual 'solution' was disclosed. Final calculations represented the best approximation that a given team could provide, always within the general time constraints imposed by the General DECOVALEX III Organization. This report presents the works performed for Task 1. It contains the case definitions and evaluations of modelling results for Part A, B and C, and the overall evaluation of the works performed. The report is completed by a CD-ROM containing a set of final reports provided by the modeling teams participating in each of the three parts defined. These reports provide the necessary details to better understand the nature of the blind or final predictions included in this report. The report closes with a set of conclusions, which provides a summary of the main findings and highlights the lessons learned, some of which were summarized below. The best predictions of the water inflow into the excavated tunnel are found when the hydro geological model is properly calibrated on the basis of other known flow measurements in the same area. The particular idealization of the rock mass (equivalent

  4. A Behavioral Handwriting Model for Static and Dynamic Signature Synthesis.

    Science.gov (United States)

    Ferrer, Miguel A; Diaz, Moises; Carmona-Duarte, Cristina; Morales, Aythami

    2017-06-01

    The synthetic generation of static handwritten signatures based on motor equivalence theory has been recently proposed for biometric applications. Motor equivalence divides the human handwriting action into an effector dependent cognitive level and an effector independent motor level. The first level has been suggested by others as an engram, generated through a spatial grid, and the second has been emulated with kinematic filters. Our paper proposes a development of this methodology in which we generate dynamic information and provide a unified comprehensive synthesizer for both static and dynamic signature synthesis. The dynamics are calculated by lognormal sampling of the 8-connected continuous signature trajectory, which includes, as a novelty, the pen-ups. The forgery generation imitates a signature by extracting the most perceptually relevant points of the given genuine signature and interpolating them. The capacity to synthesize both static and dynamic signatures using a unique model is evaluated according to its ability to adapt to the static and dynamic signature inter- and intra-personal variability. Our highly promising results suggest the possibility of using the synthesizer in different areas beyond the generation of unlimited databases for biometric training.

  5. The dnaE173 mutator mutation confers on the alpha subunit of Escherichia coli DNA polymerase III a capacity for highly processive DNA synthesis and stable binding to primer/template DNA.

    Science.gov (United States)

    Yanagihara, Fusamitsu; Yoshida, Shohei; Sugaya, Yutaka; Maki, Hisaji

    2007-08-01

    The strong mutator mutation dnaE173 which causes an amino-acid substitution in the alpha subunit of DNA polymerase III is unique in its ability to induce sequence-substitution mutations. We showed previously that multiple biochemical properties of DNA polymerase III holoenzyme of Escherichia coli are simultaneously affected by the dnaE173 mutation. These effects include a severely reduced proofreading capacity, an increased resistance to replication-pausing on the template DNA, a capability to readily promote strand-displacement DNA synthesis, a reduced rate of DNA chain elongation, and an ability to catalyze highly processive DNA synthesis in the absence of the beta-clamp subunit. Here we show that, in contrast to distributive DNA synthesis exhibited by wild-type alpha subunit, the dnaE173 mutant form of alpha subunit catalyzes highly processive DNA chain elongation without the aid of the beta-clamp. More surprisingly, the dnaE173 alpha subunit appeared to form a stable complex with primer/template DNA, while no such affinity was detected with wild-type alpha subunit. We consider that the highly increased affinity of alpha subunit for primer/template DNA is the basis for the pleiotropic effects of the dnaE173 mutation on DNA polymerase III, and provides a clue to the molecular mechanisms underlying sequence substitution mutagenesis.

  6. Synthesis and characterization of iron (II and III) phosphates by X-ray diffraction and Scanning Electron Microscopy of high vacuum; Sintesis y caracterizacion de fosfatos de hierro (II, III) por difraccion de rayos X y microscopia electronica de barrido de alto vacio

    Energy Technology Data Exchange (ETDEWEB)

    Diaz F, J.C.; Solis M, L.; Garcia R, G.; Romero G, E.T. [Departamento de Quimica, Instituto Nacional de Investigaciones Nucleares, A.P. 18-1027, 11801 Mexico D.F. (Mexico)

    2002-07-01

    The XRD and Sem techniques for determining the mineralogical and structural composition of iron II and III phosphates have been used. The mineralogical and structural composition of the materials revealed that they are the ferrous phosphate and the ferric phosphate. The contribution of the synthesis and characterization of these phosphates is that they can be used as components in the geological barriers capable to avoiding the dispersion from the hazardous radioactive materials to the environment. (Author)

  7. Validated Competing Event Model for the Stage I-II Endometrial Cancer Population

    Energy Technology Data Exchange (ETDEWEB)

    Carmona, Ruben; Gulaya, Sachin; Murphy, James D. [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); Rose, Brent S. [Harvard Radiation Oncology Program, Harvard Medical School, Boston, Massachusetts (United States); Wu, John; Noticewala, Sonal [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); McHale, Michael T. [Department of Reproductive Medicine, Division of Gynecologic Oncology, University of California San Diego, La Jolla, California (United States); Yashar, Catheryn M. [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States); Vaida, Florin [Department of Family and Preventive Medicine, Biostatistics and Bioinformatics, University of California San Diego Medical Center, San Diego, California (United States); Mell, Loren K., E-mail: lmell@ucsd.edu [Department of Radiation Medicine and Applied Sciences, University of California San Diego, La Jolla, California (United States)

    2014-07-15

    Purpose/Objectives(s): Early-stage endometrial cancer patients are at higher risk of noncancer mortality than of cancer mortality. Competing event models incorporating comorbidity could help identify women most likely to benefit from treatment intensification. Methods and Materials: 67,397 women with stage I-II endometrioid adenocarcinoma after total hysterectomy diagnosed from 1988 to 2009 were identified in Surveillance, Epidemiology, and End Results (SEER) and linked SEER-Medicare databases. Using demographic and clinical information, including comorbidity, we sought to develop and validate a risk score to predict the incidence of competing mortality. Results: In the validation cohort, increasing competing mortality risk score was associated with increased risk of noncancer mortality (subdistribution hazard ratio [SDHR], 1.92; 95% confidence interval [CI], 1.60-2.30) and decreased risk of endometrial cancer mortality (SDHR, 0.61; 95% CI, 0.55-0.78). Controlling for other variables, Charlson Comorbidity Index (CCI) = 1 (SDHR, 1.62; 95% CI, 1.45-1.82) and CCI >1 (SDHR, 3.31; 95% CI, 2.74-4.01) were associated with increased risk of noncancer mortality. The 10-year cumulative incidences of competing mortality within low-, medium-, and high-risk strata were 27.3% (95% CI, 25.2%-29.4%), 34.6% (95% CI, 32.5%-36.7%), and 50.3% (95% CI, 48.2%-52.6%), respectively. With increasing competing mortality risk score, we observed a significant decline in omega (ω), indicating a diminishing likelihood of benefit from treatment intensification. Conclusion: Comorbidity and other factors influence the risk of competing mortality among patients with early-stage endometrial cancer. Competing event models could improve our ability to identify patients likely to benefit from treatment intensification.

  8. Spectroscopic, structural characterizations and antioxidant capacity of the chromium (III) niacinamide compound as a diabetes mellitus drug model

    Science.gov (United States)

    Refat, Moamen S.; El-Megharbel, Samy M.; Hussien, M. A.; Hamza, Reham Z.; Al-Omar, Mohamed A.; Naglah, Ahmed M.; Afifi, Walid M.; Kobeasy, Mohamed I.

    2017-02-01

    New binuclear chromium (III) niacinamide compound with chemical formula [Cr2(Nic)(Cl)6(H2O)4]·H2O was obtained upon the reaction of chromium (III) chloride with niacinamide (Nic) in methanol solvent at 60 °C. The proposed structure was discussed with the help of microanalytical analyses, conductivity, spectroscopic (FT-IR and UV-vis.), magnetic calculations, thermogravimetric analyses (TG/TGA), and morphological studies (X-ray of solid powder and scan electron microscopy. The infrared spectrum of free niacinamide in comparison with its chromium (III) compound indicated that the chelation mode occurs via both nitrogen atoms of pyridine ring and primary -NH2 group. The efficiency of chromium (III) niacinamide compound in decreasing of glucose level of blood and HbA1c in case of diabetic rats was checked. The ameliorating gluconeogenic enzymes, lipid profile and antioxidant defense capacities are considered as an indicator of the efficiency of new chromium (III) compound as antidiabetic drug model.

  9. Modeling and computer simulation of ion beam synthesis of nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Strobel, M.

    1999-11-01

    The following topics were dealt with: ion beam synthesis of nanoclusters, kinetic three dimensional lattice Monte Carlo method, Ostwald ripening, redistribution of implanted impurities, buried layer formation, comparisation to experimental results.

  10. Indicators of residential traffic exposure: Modelled NOX, traffic proximity, and self-reported exposure in RHINE III

    Science.gov (United States)

    Carlsen, Hanne Krage; Bäck, Erik; Eneroth, Kristina; Gislason, Thorarinn; Holm, Mathias; Janson, Christer; Jensen, Steen Solvang; Johannessen, Ane; Kaasik, Marko; Modig, Lars; Segersson, David; Sigsgaard, Torben; Forsberg, Bertil; Olsson, David; Orru, Hans

    2017-10-01

    Few studies have investigated associations between self-reported and modelled exposure to traffic pollution. The objective of this study was to examine correlations between self-reported traffic exposure and modelled (a) NOX and (b) traffic proximity in seven different northern European cities; Aarhus (Denmark), Bergen (Norway), Gothenburg, Umeå, and Uppsala (Sweden), Reykjavik (Iceland), and Tartu (Estonia). We analysed data from the RHINE III (Respiratory Health in Northern Europe, http://www.rhine.nu)

  11. Sound Synthesis and Musical Composition by Physical Modelling of Self-Sustained Oscillating Structures

    OpenAIRE

    Poyer, François; Cadoz, Claude

    2007-01-01

    Paper 3 - Audio Synthesis (Oral Presentations); International audience; In this paper, we present the first results of a study that is carried out with the sound synthesis and musical creation environment GENESIS on self-sustained oscillating structures models. Based on the mass-interaction CORDIS-ANIMA physical modelling formalism, GENESIS has got the noteworthy property that it allows to work both on sound itself and on musical composition in a single coherent environment. By taking as a st...

  12. Visual Representation in GENESIS as a tool for Physical Modeling, Sound Synthesis and Musical Composition

    OpenAIRE

    Villeneuve, Jérôme; Cadoz, Claude; Castagné, Nicolas

    2015-01-01

    The motivation of this paper is to highlight the importance of visual representations for artists when modeling and simulating mass-interaction physical networks in the context of sound synthesis and musical composition. GENESIS is a musician-oriented software environment for sound synthesis and musical composition. However, despite this orientation, a substantial amount of effort has been put into building a rich variety of tools based on static or dynamic visual representations of models an...

  13. Modeling and experimental assessment of a buried Leu–Ile mutation in dengue envelope domain III

    Energy Technology Data Exchange (ETDEWEB)

    Kulkarni, Manjiri R. [Department of Biotechnology and Life Science, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16, Nakamachi, Koganei-shi, Tokyo, 184-8588 (Japan); Numoto, Nobutaka; Ito, Nobutoshi [Department of Structural Biology, Medical Research Institute, Tokyo Medical and Dental University, 1-5-45, Yushima Bunkyo-ku, Tokyo, 113-8510 (Japan); Kuroda, Yutaka, E-mail: ykuroda@cc.tuat.ac.jp [Department of Biotechnology and Life Science, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16, Nakamachi, Koganei-shi, Tokyo, 184-8588 (Japan)

    2016-02-26

    Envelope protein domain III (ED3) of the dengue virus is important for both antibody binding and host cell interaction. Here, we focused on how a L387I mutation in the protein core could take place in DEN4 ED3, but cannot be accommodated in DEN3 ED3 without destabilizing its structure. To this end, we modeled a DEN4-L387I structure using the Penultimate Rotamer Library and taking the DEN4 ED3 main-chain as a fixed template. We found that three out of seven Ile{sup 387} conformers fit in DEN4 ED3 without introducing the severe atomic clashes that are observed when DEN3 serotype’s ED3 is used as a template. A more extensive search using 273 side-chain rotamers of the residues surrounding Ile{sup 387} confirmed this prediction. In order to assess the prediction, we determined the crystal structure of DEN4-L387I at 2 Å resolution. Ile{sup 387} indeed adopted one of the three predicted rotamers. Altogether, this study demonstrates that the effects of single mutations are to a large extent successfully predicted by systematically modeling the side-chain structures of the mutated as well as those of its surrounding residues using fixed main-chain structures and assessing inter-atomic steric clashes. More accurate and reliable predictions require considering sub-angstrom main-chain deformation, which remains a challenging task. - Highlights: • We mutated L387I of DEN4 ED3 and examined its effects on structure and stability. • We modeled the side-chain of Ile{sup 387} using DEN4 ED3's structure as a template. • We determined the crystal structure of DEN4-L387I and confirmed the modeling. • Side-chain repacking occurring around Ile{sup 387} involved >3 inter-connected residues. • These results explained why L387I mutation in DEN4 ED3 conserves thermostability.

  14. Synthesis of magnetic orderly mesoporous α-Fe2O3nanocluster derived from MIL-100(Fe) for rapid and efficient arsenic(III,V) removal.

    Science.gov (United States)

    Liu, Zhongmin; Chen, Jitao; Wu, Yongchuan; Li, Yaru; Zhao, Jingyu; Na, Ping

    2018-02-05

    A calcination time regulation method has been unprecedentedly used to adjust the orderly meso-structure of novel α-Fe 2 O 3 nanoclusters derived from MIL-100(Fe) (MIL: Materials of Institute Lavoisier). The as-synthesized magnetic orderly mesoporous α-Fe 2 O 3 nanoclusters were characterized by XRD, SEM, TEM, TGA, N 2 adsorption-desorption isotherms, VSM, Zeta potential, FTIR and XPS. The 6h calcinated α-Fe 2 O 3 nanocluster exhibited the optimal properties, including the high specific surface area and the orderly mesoporous properties, which facilitate the arsenic(III,V) adsorption capacity. The maximum adsorption capacities of As(III) and As(V) were 109.89 and 181.82mgg -1 , respectively, and adsorption equilibrium can be reached just within 30min. The kinetics intra-particle diffusion model and adsorption isotherms reveal that the adsorption rate is controlled by pore diffusion and the adsorption process belongs to Langmuir monolayer adsorption. These results indicate that the orderly mesoporous structure of α-Fe 2 O 3 nanoclusters plays a key role in rapid and efficient adsorption for arsenic(III,V). Meanwhile, adsorption mechanism verifies that arsenic can react with active sites (Fe-OH) to form complexes by Fe-O-As bond. Moreover, α-Fe 2 O 3 nanocluster can be separated easily due to its excellent magnetism. Above all, the magnetism orderly mesoporous α-Fe 2 O 3 nanocluster is a promising adsorbent for emergent treatment of arsenic in practice. Copyright © 2017 Elsevier B.V. All rights reserved.

  15. Microfluidic very large scale integration (VLSI) modeling, simulation, testing, compilation and physical synthesis

    CERN Document Server

    Pop, Paul; Madsen, Jan

    2016-01-01

    This book presents the state-of-the-art techniques for the modeling, simulation, testing, compilation and physical synthesis of mVLSI biochips. The authors describe a top-down modeling and synthesis methodology for the mVLSI biochips, inspired by microelectronics VLSI methodologies. They introduce a modeling framework for the components and the biochip architecture, and a high-level microfluidic protocol language. Coverage includes a topology graph-based model for the biochip architecture, and a sequencing graph to model for biochemical application, showing how the application model can be obtained from the protocol language. The techniques described facilitate programmability and automation, enabling developers in the emerging, large biochip market. · Presents the current models used for the research on compilation and synthesis techniques of mVLSI biochips in a tutorial fashion; · Includes a set of "benchmarks", that are presented in great detail and includes the source code of several of the techniques p...

  16. Model-Based Synthesis of Visual Speech Movements from 3D Video

    Directory of Open Access Journals (Sweden)

    Edge JamesD

    2009-01-01

    Full Text Available We describe a method for the synthesis of visual speech movements using a hybrid unit selection/model-based approach. Speech lip movements are captured using a 3D stereo face capture system and split up into phonetic units. A dynamic parameterisation of this data is constructed which maintains the relationship between lip shapes and velocities; within this parameterisation a model of how lips move is built and is used in the animation of visual speech movements from speech audio input. The mapping from audio parameters to lip movements is disambiguated by selecting only the most similar stored phonetic units to the target utterance during synthesis. By combining properties of model-based synthesis (e.g., HMMs, neural nets with unit selection we improve the quality of our speech synthesis.

  17. Bianchi type-I and -III modified holographic Ricci Dark energy models in Saez-Ballester theory

    Science.gov (United States)

    Rao, V. U. M.; Divya Prasanthi, U. Y.

    2017-02-01

    In this work, we study the spatially homogeneous and anisotropic Bianchi type-III (B-III) and locally rotationally symmetric (LRS) Binachi type-I (B-I) models filled with matter and dark energy in the framework of the Saez-Ballester (1986) scalar-tensor theory of gravitation. Here, we consider the modified holographic Ricci dark energy as the viable candidate to dark energy. To obtain a deterministic solution we consider the time-varying deceleration parameter, which leads to the average scale factor a(t)=[sinh(α t)]^{1/k}. This average scale factor describes a model which generates a smooth transition of the universe from the early decelerating phase to the recent accelerating phase. The physical and kinematical aspects of the models are discussed through figures and also found to be in good agreement with recent astrophysical observations under suitable conditions.

  18. Finite-Element Model-Based Design Synthesis of Axial Flux PMBLDC Motors

    DEFF Research Database (Denmark)

    Fasil, Muhammed; Mijatovic, Nenad; Jensen, Bogi Bech

    2016-01-01

    This paper discusses design synthesis of a permanent magnet brushless DC (PMBLDC) machine using a finite element (FE) model. This work differentiates itself from the past studies by following a synthesis approach, in which many designs that satisfy performance criteria are considered instead...... of a unique solution. The designer can later select a design, based on comparing parameters of the designs, which are critical to the application that the motor will be used. The presented approach makes it easier to define constraints for a design synthesis problem. A detailed description of the setting up...... is demonstrated by designing a segmented axial torus PMBLDC motor for an electric two-wheeler....

  19. Computational method and system for modeling, analyzing, and optimizing DNA amplification and synthesis

    Science.gov (United States)

    Vandersall, Jennifer A.; Gardner, Shea N.; Clague, David S.

    2010-05-04

    A computational method and computer-based system of modeling DNA synthesis for the design and interpretation of PCR amplification, parallel DNA synthesis, and microarray chip analysis. The method and system include modules that address the bioinformatics, kinetics, and thermodynamics of DNA amplification and synthesis. Specifically, the steps of DNA selection, as well as the kinetics and thermodynamics of DNA hybridization and extensions, are addressed, which enable the optimization of the processing and the prediction of the products as a function of DNA sequence, mixing protocol, time, temperature and concentration of species.

  20. Kinetic model building using advanced nuclear medicine techniques: the kinetics of chromium(III) in the human body

    International Nuclear Information System (INIS)

    Lim, T.H.

    1978-06-01

    The purpose of this study is to investigate whether a valid index of chromium (III) nutritional status can be determined with satisfaction through in vivo kinetic analysis. Three normal subjects and three patients suffering from hemochromatosis were periodically scanned with the Donner Laboratory computerized whole body scanners, starting seconds after radiochromium(III) was administered intravenously, up to a period of 84 days. The activity in the liver, adipose and muscle tissues, spleen and bone was quantitated and corrected, by subtraction of the blood circulation activity in that organ; the major concentration was found in the liver and spleen. From the series of scan images, a kinetic model for the radiochromium(III) metabolic pathway was constructed. Computer analysis showed a significant difference between the two classes of subjects in organs as well as whole body radiochromium(III) transfer. Interpretation of these results showed that in patients with excessive iron stores, a smaller amount of chromium bound to plasma protein was found and a corresponding decrease in transfer of chromium into stores in the liver and other tissues was also found

  1. Enhanced FAA-hybrid III numerical dummy model in Madymo for aircraft occupant safety assessment

    NARCIS (Netherlands)

    Boucher, H.; Waagmeester, C.D.

    2003-01-01

    To improve survivability and to minimize the risk of injury to occupants in helicopter crash events, a complete Cabin Safety System concept including safety features and an enhanced FAA-Hybrid III dummy were developed within the HeliSafe project. A numerical tool was also created and validated to

  2. Rich dynamics of a food chain model with ratio-dependent type III ...

    African Journals Online (AJOL)

    dependent type III functional response. The investigations that are presented in this paper focus on the computation of food chain with and without time delay. Two types of discrete time delay in top level predator population are considered. In first type ...

  3. Parametric Hidden Markov Models for Recognition and Synthesis of Movements

    DEFF Research Database (Denmark)

    Herzog, Dennis; Krüger, Volker; Grest, Daniel

    2008-01-01

    In humanoid robotics, the recognition and synthesis of parametric movements plays an extraordinary role for robot human interaction. Such a parametric movement is a movement of a particular type (semantic), for example, similar pointing movements performed at different table-top positions. For un...

  4. Synthesis and photooxidation of furylthymines; chemiexcitation model studies

    NARCIS (Netherlands)

    Dannenberg, W.; Feringa, Bernard

    1984-01-01

    A method for the synthesis of 1-(5-methyl-2-furoyl)thymine (7) and 1-(5-methyl-2-furyl)thymine (8) is described. Trimethylsilyliodide catalysed addition of 5-methyl-2,4-bis(trimethylsilyloxy)pyrimidine (9) to 2-methyl-2,5-dihydro-2,5-dimethoxyfuran yielded the new thymine derivative 13.

  5. A Synthesis of Equilibrium and Historical Models of Landform Development.

    Science.gov (United States)

    Renwick, William H.

    1985-01-01

    The synthesis of two approaches that can be used in teaching geomorphology is described. The equilibrium approach explains landforms and landform change in terms of equilibrium between landforms and controlling processes. The historical approach draws on climatic geomorphology to describe the effects of Quaternary climatic and tectonic events on…

  6. Modeling, Growth and Characterization of III-V and Dilute Nitride Antimonide Materials and Solar Cells

    Science.gov (United States)

    Maros, Aymeric

    III-V multijunction solar cells have demonstrated record efficiencies with the best device currently at 46 % under concentration. Dilute nitride materials such as GaInNAsSb have been identified as a prime choice for the development of high efficiency, monolithic and lattice-matched multijunction solar cells as they can be lattice-matched to both GaAs and Ge substrates. These types of cells have demonstrated efficiencies of 44% for terrestrial concentrators, and with their upright configuration, they are a direct drop-in product for today's space and concentrator solar panels. The work presented in this dissertation has focused on the development of relatively novel dilute nitride antimonide (GaNAsSb) materials and solar cells using plasma-assisted molecular beam epitaxy, along with the modeling and characterization of single- and multijunction solar cells. Nitrogen-free ternary compounds such as GaInAs and GaAsSb were investigated first in order to understand their structural and optical properties prior to introducing nitrogen. The formation of extended defects and the resulting strain relaxation in these lattice-mismatched materials is investigated through extensive structural characterization. Temperature- and power-dependent photoluminescence revealed an inhomogeneous distribution of Sb in GaAsSb films, leading to carrier localization effects at low temperatures. Tuning of the growth parameters was shown to suppress these Sb-induced localized states. The introduction of nitrogen was then considered and the growth process was optimized to obtain high quality GaNAsSb films lattice-matched to GaAs. Near 1-eV single-junction GaNAsSb solar cells were produced. The best devices used a p-n heterojunction configuration and demonstrated a current density of 20.8 mA/cm2, a fill factor of 64 % and an open-circuit voltage of 0.39 V, corresponding to a bandgap-voltage offset of 0.57 V, comparable with the state-of-the-art for this type of solar cells. Post-growth annealing

  7. Modelling of flame temperature of solution combustion synthesis of ...

    Indian Academy of Sciences (India)

    Administrator

    other, the health risks associated with the use of allograft. (Hing et al 1999). .... very important reaction parameter. The lower value of furnace temperature was selected as 400°C and the upper value as 700°C. (iii) The precursor batch size was also identified as an ... of the value leads to unstable combustion flame. The con-.

  8. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    OpenAIRE

    Vesa Välimäki; Henri Penttinen; Mikael Laurson; Jonte Knif; Cumhur Erkut

    2004-01-01

    A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a s...

  9. Validation of the 5th and 95th Percentile Hybrid III Anthropomorphic Test Device Finite Element Model

    Science.gov (United States)

    Lawrence, C.; Somers, J. T.; Baldwin, M. A.; Wells, J. A.; Newby, N.; Currie, N. J.

    2014-01-01

    NASA spacecraft design requirements for occupant protection are a combination of the Brinkley criteria and injury metrics extracted from anthropomorphic test devices (ATD's). For the ATD injury metrics, the requirements specify the use of the 5th percentile female Hybrid III and the 95th percentile male Hybrid III. Furthermore, each of these ATD's is required to be fitted with an articulating pelvis and a straight spine. The articulating pelvis is necessary for the ATD to fit into spacecraft seats, while the straight spine is required as injury metrics for vertical accelerations are better defined for this configuration. The requirements require that physical testing be performed with both ATD's to demonstrate compliance. Before compliance testing can be conducted, extensive modeling and simulation are required to determine appropriate test conditions, simulate conditions not feasible for testing, and assess design features to better ensure compliance testing is successful. While finite element (FE) models are currently available for many of the physical ATD's, currently there are no complete models for either the 5th percentile female or the 95th percentile male Hybrid III with a straight spine and articulating pelvis. The purpose of this work is to assess the accuracy of the existing Livermore Software Technology Corporation's FE models of the 5th and 95th percentile ATD's. To perform this assessment, a series of tests will be performed at Wright Patterson Air Force Research Lab using their horizontal impact accelerator sled test facility. The ATD's will be placed in the Orion seat with a modified-advanced-crew-escape-system (MACES) pressure suit and helmet, and driven with loadings similar to what is expected for the actual Orion vehicle during landing, launch abort, and chute deployment. Test data will be compared to analytical predictions and modelling uncertainty factors will be determined for each injury metric. Additionally, the test data will be used to

  10. Cyclometalated Iridium(III) Complexes Containing 4,4'-π-Conjugated 2,2'-Bipyridine Derivatives as the Ancillary Ligands: Synthesis, Photophysics, and Computational Studies.

    Science.gov (United States)

    Sarma, Monima; Chatterjee, Tanmay; Bodapati, Ramakrishna; Krishnakanth, Katturi Naga; Hamad, Syed; Rao, S Venugopal; Das, Samar K

    2016-04-04

    This article demonstrates a series of cyclometalated Ir(III) complexes of the type [Ir(III)(C^N)2(N^N)](PF6), where C^N is 2-phenylpyridine, and N^N corresponds to the 4,4'-π-conjugated 2,2'-bipyridine ancillary ligands. All these compounds were synthesized through splitting of the binuclear dichloro-bridged complex precursor, [Ir(C^N)2(μ-Cl)]2, with the appropriate bipyridine ligands followed by the anion exchange reaction. The linear and nonlinear absorption properties of the synthesized complexes were investigated. The absorption spectra of all the title complexes exhibit a broad structureless feature in the spectral region of 350-700 nm with two bands being well-resolved in most of the cases. The structures of all the compounds were modeled in dichloromethane using the density functional theory (DFT) algorithm. The nature of electronic transitions was further comprehended on the basis of time-dependent DFT analysis, which indicates that the origins of various bands are primarily due to intraligand charge transfer transitions along with mixed-metal and ligand-centered transitions. The synthesized compounds are found to be nonemissive at room temperature because of probable nonradiative deactivation pathways of the T1 state that compete with the radiative (phosphorescence) decay modes. However, the frozen solutions of compounds Ir(MS 3) and Ir(MS 5) phosphoresce at the near-IR region, the other complexes remaining nonemissive up to 800 nm wavelength window. The two-photon absorption studies on the synthesized complexes reveal that values of the absorption cross-section are quite notable and lie in the range of 300-1000 GM in the picosecond case and 45-186 GM in the femtosecond case.

  11. A decision theoretical modeling for Phase III investments and drug licensing.

    Science.gov (United States)

    Miller, Frank; Burman, Carl-Fredrik

    2017-09-18

    For a new candidate drug to become an approved medicine, several decision points have to be passed. In this article, we focus on two of them: First, based on Phase II data, the commercial sponsor decides to invest (or not) in Phase III. Second, based on the outcome of Phase III, the regulator determines whether the drug should be granted market access. Assuming a population of candidate drugs with a distribution of true efficacy, we optimize the two stakeholders' decisions and study the interdependence between them. The regulator is assumed to seek to optimize the total public health benefit resulting from the efficacy of the drug and a safety penalty. In optimizing the regulatory rules, in terms of minimal required sample size and the Type I error in Phase III, we have to consider how these rules will modify the commercial optimization made by the sponsor. The results indicate that different Type I errors should be used depending on the rarity of the disease.

  12. A Best-Evidence Synthesis of Research on Orientation and Mobility Involving Tactile Maps and Models

    Science.gov (United States)

    Wright, Tessa; Harris, Beth; Sticken, Eric

    2010-01-01

    A review of the literature from 1965 to 2008 on tactile maps and models in orientation and mobility yielded four pre-experimental and three experimental articles. The articles were analyzed via best-evidence synthesis--a combined narrative and statistical approach--allowing for recommendations for the most effective use of tactile maps and models.…

  13. Two-Higgs-doublet type-II and -III models and t → ch at the LHC

    Energy Technology Data Exchange (ETDEWEB)

    Arhrib, A. [Universite Abdelmalek Essaadi, Departement de Mathematiques, Faculte des Sciences et Techniques, B. 416, Tangier (Morocco); National Center for Theoretical Sciences, Physics Division, Hsinchu (China); Benbrik, R. [Cadi Ayyad University, LPHEA, Semlalia, Marrakech (Morocco); Faculte Polydisciplinaire de Safi, MSISM Team, Sidi Bouzid, B.P 4162, Safi (Morocco); Chen, Chuan-Hung [National Cheng-Kung University, Department of Physics, Tainan (China); Gomez-Bock, Melina [Universidad de las Americas Puebla, DAFM, Cholula, PUE (Mexico); Semlali, Souad [Cadi Ayyad University, LPHEA, Semlalia, Marrakech (Morocco)

    2016-06-15

    We study the constraints of the generic two-Higgs-doublet model (2HDM) type-III and the impacts of the new Yukawa couplings. For comparisons, we revisit the analysis in the 2HDM type-II. To understand the influence of all involving free parameters and to realize their correlations, we employ a χ-square fitting approach by including theoretical and experimental constraints, such as the S, T, and U oblique parameters, the production of standard model Higgs and its decay to γγ, WW*/ZZ*, τ{sup +}τ{sup -}, etc. The errors of the analysis are taken at 68, 95.5, and 99.7% confidence levels. Due to the new Yukawa couplings being associated with cos(β - α) and sin(β - α), we find that the allowed regions for sin α and tan β in the type-III model can be broader when the dictated parameter χ{sub F} is positive; however, for negative χ{sub F}, the limits are stricter than those in the type-II model. By using the constrained parameters, we find that the deviation from the SM in h → Zγ can be of O(10 %). Additionally, we also study the top-quark flavor-changing processes induced at the tree level in the type-III model and find that when all current experimental data are considered, we get Br(t → c(h, H)) < 10{sup -3} for m{sub h} = 125.36 and m{sub h} = 150 GeV, and Br(t → cA) slightly exceeds 10{sup -3} for m{sub A} = 130 GeV. (orig.)

  14. Synthesis and Characterization of 8-Yttrium(III-Containing 81-Tungsto-8-Arsenate(III, [Y8(CH3COO(H2O18(As2W19O684(W2O62(WO4]43−

    Directory of Open Access Journals (Sweden)

    Masooma Ibrahim

    2015-06-01

    Full Text Available The 8-yttrium(III-containing 81-tungsto-8-arsenate(III [Y8(CH3COO(H2O18(As2W19O684(W2O62(WO4]43− (1 has been synthesized in a one-pot reaction of yttrium(III ions with [B-α-AsW9O33]9− in 1 M NaOAc/HOAc buffer at pH 4.8. Polyanion 1 is composed of four {As2W19O68} units, two {W2O10} fragments, one {WO6} group, and eight YIII ions. The hydrated cesium-sodium salt of 1 (CsNa-1 was characterized in the solid-state by single-crystal XRD, FT-IR spectroscopy, thermogravimetric and elemental analyses.

  15. Parameter Estimation of a Plucked String Synthesis Model Using a Genetic Algorithm with Perceptual Fitness Calculation

    Directory of Open Access Journals (Sweden)

    Riionheimo Janne

    2003-01-01

    Full Text Available We describe a technique for estimating control parameters for a plucked string synthesis model using a genetic algorithm. The model has been intensively used for sound synthesis of various string instruments but the fine tuning of the parameters has been carried out with a semiautomatic method that requires some hand adjustment with human listening. An automated method for extracting the parameters from recorded tones is described in this paper. The calculation of the fitness function utilizes knowledge of the properties of human hearing.

  16. Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

    DEFF Research Database (Denmark)

    Hellman, A.; Honkala, Johanna Karoliina; Remediakis, Ioannis

    2009-01-01

    A recently published first-principles model for the ammonia synthesis on an unpromoted Ru-based catalyst is extended to also describe ammonia decomposition. In addition, further analysis concerning trends in ammonia productivity, surface conditions during the reaction, and macro......-properties, such as apparent activation energies and reaction orders are provided. All observed trends in activity are captured by the model and the absolute value of ammonia synthesis/decomposition productivity is predicted to within a factor of 1-100 depending on the experimental conditions. Moreover it is shown: (i...

  17. Mathematical model of Fischer-Tropsch catalyst pellet with pointed centers of synthesis

    Science.gov (United States)

    Derevich, I. V.; Fokina, A. Yu

    2017-11-01

    The productivity of Fischer-Tropsch reactors is determined by the efficiency of heat and mass transfer processes inside the catalyst pellets. To reduce the diffusion resistance, the pellet base is made porous. The porous structure of the granules causes a discrete arrangement of cobalt metallic microparticles whose size can reach tens of microns. The distance between these active centres significantly exceeds their characteristic size and the homogeneous catalyst model is incorrect. A mathematical model of heat and mass transfer processes inside a porous spherical pellet with localised active centres is proposed. The heat of the exothermic synthesis reaction is removed from the surface of the granule to the synthesis gas stream washing the catalyst pellet by heat transfer. The components of the synthesis gas enter the granule surface as a result of mass transfer. On the basis of the self-consistent field method, the values of the temperature and concentration of the synthesis gas components at the active centres were determined. It is shown that there is a critical temperature of the synthesis gas washing the granule, exceeding critical temperature leads to a substantial overheating of the active centres. In this case, the surface of the catalyst pellet is superheated slightly. The principal difference between the homogeneous and heterogeneous models in catalytic reactions is discussed.

  18. Synthesis, crystal structure and antiproliferative mechanisms of 2-acetylpyridine-thiosemicarbazones Ga(III) with a greater selectivity against tumor cells.

    Science.gov (United States)

    Qi, Jinxu; Zheng, Yunyun; Qian, Kun; Tian, Liang; Zhang, Guo-Xin; Cheng, Zhen; Wang, Yihong

    2017-12-01

    Thiosemicarbazone Ga(III) complexes (C3-C5) were synthesized and characterized by X-ray single crystal diffraction, and they were all 1:1 ligand/Ga(III) complexes. The antiproliferative activity of these Ga(III) complexes was tested against three cancer cell lines, demonstrating that Ga(III) complexes showed about 3-10 folds more anticancer activity than their ligands alone. Importantly, thiosemicarbazones and Ga(III) complexes have a low toxicity to human fetal lung fibroblast cells (MRC-5) and exhibit a high therapeutic index for tumor cells. The results of UV-visible spectroscopy showed that the binding constant of C4 with Topo-I-DNA was significantly higher than that of L4. The Ga(III) complex (C4) caused Topo-I inhibition and distinct DNA cleavage. Moreover, Ga(III) complex and thiosemicarbazone ligand prolonged the G1 phase in NCI-H460 cell cycle, which might be depended on the ability of these compounds to affect the expression of cell cycle related proteins. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. B→ηK* and B→φKs decays in the two Higgs doublet model III

    International Nuclear Information System (INIS)

    Wang Shuaiwei; Song Taiping; Lv Linxia

    2008-01-01

    Using the QCD factorization approach, we investigate the large branching ratios of B→ηK * decays and the S φK s anomaly of B→φK s decay in the two Higgs doublet model III. With the contributions of flavour-changing neutral current mediated by the neutral Higgs bosons H 0 , h 0 and A 0 at the tree level, we provide a coherent resolution to these anomalies within the constrained parameter spaces, which are 120 bs λ ss |<136. This will be really interesting in searching for the signs of new physics. (authors)

  20. Bianchi type-III bulk viscous cosmic string model in a scalar-tensor theory of gravitation

    Science.gov (United States)

    Vidyasagar, T.; Purnachandra Rao, C.; Bhuvana Vijaya, R.; Reddy, D. R. K.

    2014-01-01

    A spatially homogeneous and anisotropic Bianchi type-III space-time is considered in the presence of bulk viscous fluid containing one dimensional cosmic strings in the frame work of a scalar-tensor theory of gravity proposed by Saez and Ballester (in Phys. Lett. A 113:467, 1986). We have obtained a determinate solution of the field equations of this theory, using (i) a barotropic equation of state for the pressure and density and (ii) the bulk viscous pressure is proportional to the energy density. Some physical properties of the model are also discussed.

  1. Hopf and Bautin Bifurcation in a Tritrophic Food Chain Model with Holling Functional Response Types III and IV

    Science.gov (United States)

    Castellanos, Víctor; Castillo-Santos, Francisco Eduardo; Dela-Rosa, Miguel Angel; Loreto-Hernández, Iván

    In this paper, we analyze the Hopf and Bautin bifurcation of a given system of differential equations, corresponding to a tritrophic food chain model with Holling functional response types III and IV for the predator and superpredator, respectively. We distinguish two cases, when the prey has linear or logistic growth. In both cases we guarantee the existence of a limit cycle bifurcating from an equilibrium point in the positive octant of ℝ3. In order to do so, for the Hopf bifurcation we compute explicitly the first Lyapunov coefficient, the transversality Hopf condition, and for the Bautin bifurcation we also compute the second Lyapunov coefficient and verify the regularity conditions.

  2. Application of UV-irradiated Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton systems to degrade model and natural occurring naphthenic acids.

    Science.gov (United States)

    Zhang, Ying; Chelme-Ayala, Pamela; Klamerth, Nikolaus; Gamal El-Din, Mohamed

    2017-07-01

    Naphthenic acids (NAs) are a highly complex mixture of organic compounds naturally present in bitumen and identified as the primary toxic constituent of oil sands process-affected water (OSPW). This work investigated the degradation of cyclohexanoic acid (CHA), a model NA compound, and natural occurring NAs during the UV photolysis of Fe(III)-nitrilotriacetic acid (UV-Fe(III)NTA) and UV-NTA-Fenton processes. The results indicated that in the UV-Fe(III)NTA process at pH 8, the CHA removal increased with increasing NTA dose (0.18, 0.36 and 0.72 mM), while it was independent of the Fe(III) dose (0.09, 0.18 and 0.36 mM). Moreover, the three Fe concentrations had no influence on the photolysis of the Fe(III)NTA complex. The main responsible species for the CHA degradation was hydroxyl radical (OH), and the role of dissolved O 2 in the OH generation was found to be negligible. Real OSPW was treated with the UV-Fe(III)NTA and UV-NTA-Fenton advanced oxidation processes (AOPs). The removals of classical NAs (O 2 -NAs), oxidized NAs with one additional oxygen atom (O 3 -NAs) and with two additional oxygen atoms (O 4 -NAs) were 44.5%, 21.3%, and 25.2% in the UV-Fe(III)NTA process, respectively, and 98.4%, 86.0%, and 81.0% in the UV-NTA-Fenton process, respectively. There was no influence of O 2 on the NA removal in these two processes. The results also confirmed the high reactivity of the O 2 -NA species with more carbons and increasing number of rings or double bond equivalents. This work opens a new window for the possible treatment of OSPW at natural pH using these AOPs. Copyright © 2017 Elsevier Ltd. All rights reserved.

  3. Thermodynamic models to predict gas-liquid solubilities in the methanol synthesis, the methanol-higher alcohol synthesis, and the Fischer-Tropsch synthesis via gas-slurry processes

    NARCIS (Netherlands)

    Breman, B.B; Beenackers, A.A C M

    1996-01-01

    Various thermodynamic models were tested concerning their applicability to predict gas-liquid solubilities, relevant for synthesis gas conversion to methanol, higher alcohols, and hydrocarbons via gas-slurry processes. Without any parameter optimization the group contribution equation of state

  4. Model-Based Learning: A Synthesis of Theory and Research

    Science.gov (United States)

    Seel, Norbert M.

    2017-01-01

    This article provides a review of theoretical approaches to model-based learning and related research. In accordance with the definition of model-based learning as an acquisition and utilization of mental models by learners, the first section centers on mental model theory. In accordance with epistemology of modeling the issues of semantics,…

  5. Synthesis of N'-(1-pyridin-2-ylmethylene)-2-furohydrazide and its application in construction of a highly selective PVC-based membrane sensor for La(III) ions.

    Science.gov (United States)

    Zamani, Hassan Ali; Ganjali, Mohammad Reza; Norouzi, Parviz; Adib, Mahdi; Aceedy, Mohammad

    2006-07-01

    A highly La(III) ion-selective PVC membrane sensor based on N'-(1-pyridin-2-ylmethylene)-2-furohydrazide (NPYFH) as an excellent sensing material was successfully developed. The electrode shows a good selectivity for La(III) ion with respect to most common cations including alkali, alkaline earth, transition and heavy metal ions. The proposed sensor exhibits a wide linear response with slope of 19.2 +/- 0.6 mV per decade over the concentration range of 1.0 x 10(-6) - 1.0 x 10(-1) M, and a detection limit of 7.0 x 10(-7) M of La(III) ions. The sensor response is independent of pH in the range of 3.5-10.0. The proposed electrode was applied as an indicator electrode in potentiometric titration of La(III) ion with EDTA.

  6. Synthesis and characterization of meridional isomer of uns-cis-(ethylenediamine-N-N'-di-3-propionato-(S-norleucinatocobalt(III semihydrate

    Directory of Open Access Journals (Sweden)

    SRECKO R. TRIFUNOVIC

    2000-07-01

    Full Text Available The meridional geometrical isomer of uns-cis-(ethylenediamine-N-N'-di-3-propionato(S-norleucinatocobalt(III complex has been prepared by the reaction of sodium uns-cis-(ethylenediamine-N-N'-di-3-propionato(carbonatocobaltate(III with S-norleucine at 75°C. The complex was isolated choromatographically and characterized by elemental analyses, electron absorption and infrared spectroscopy.

  7. The Qinshan phase III project-a successful model of sino-canadian cooperation

    International Nuclear Information System (INIS)

    Pang, S.H.H.; Alikhan, S.; Gu Jun

    2005-01-01

    The Qinshan Phase III (CANDU) Project, the largest-scale cooperative project between China and Canada, was completed in 2003 well in advance of the schedule and 10% under budget. The Third Qinshan (Phase III) Nuclear Power Plant (TQNPP) was built in record times: Unit 1 achieved commercial operation on December 31, 2002 and Unit 2 on July 20, 2003, 43 days and 115 days ahead of schedule respectively. Improvements in design and construction methods allowed Unit 1 to be constructed in 51.5 months from First Concrete to Criticality - a record in China for nuclear power plants. The key factors are project management and project management tools, quality assurance, construction methods, electronic documentation with configuration control that provides up-to-date on-line information, CADDS design linked with material management and control. New design and construction techniques were introduced by combining conventional AECL practices with working experiences in China. The most advanced tools and techniques for achieving optimum construction quality, schedule and cost were used. Successful application of advanced project management methods and tools has benefited TQNPC in its subsequent plant operation, and the Chinese contractors in advancing their capabilities in future nuclear projects in China as well as enhancing their opportunities internationally. Excellent co-operation and teamwork within the integrated TQNPC/AECL Commissioning Team with well documented QA program, process and procedures also contributed to the remarkable success of the Project. AECL's initial assessment, based on lessons learned, showed that the project schedule could readily be reduced to 66 months and the capital costs reduced by 25% for a replication project. AECL is building on this experience and successful results of TQNPP in its Advanced CANDU Reactor TM (ACR TM ) ** design. (authors)

  8. Fatigue crack growth in mixed mode I+III+III non proportional loading conditions in a 316 stainless steel, experimental analysis and modelization of the effects of crack tip plasticity

    International Nuclear Information System (INIS)

    Fremy, F.

    2012-01-01

    This thesis deals with fatigue crack growth in non-proportional variable amplitude mixed mode I + II + III loading conditions and analyses the effects of internal stresses stemming from the confinement of the plastic zone in small scale yielding conditions. The tests showed that there are antagonistic long-distance and short-distance effects of the loading history on fatigue crack growth. The shape of loading path, and not only the maximum and minimum values in this path, is crucial and, by comparison, the effects of contact and friction are of lesser importance. Internal stresses play a major role on the fatigue crack growth rate and on the crack path. An approach was developed to analyze the elastic-plastic behavior of a representative section of the crack front using the FEA. A model reduction technic is used to extract the relevant information from the FE results. To do so, the velocity field is partitioned into mode I, II, III elastic and plastic components, each component being characterized by an intensity factor and a fixed spatial distribution. The calculations were used to select seven loading paths in I + II and I + II + III mixed mode conditions, which all have the same amplitudes for each mode, the same maximum, minimum and average values. These paths are supposed to be equivalent in the sense of common failure criteria, but differ significantly when the elastic-plastic behavior of the material is accounted for. The results of finite element simulations and of simulations using a simplified model proposed in this thesis are both in agreement with experimental results. The approach was also used to discuss the role of mode III loading steps. Since the material behavior is nonlinear, the nominal loading direction does not coincide with the plastic flow direction. Adding a mode III loading step in a mode I+II fatigue cycle, may, in some cases, significantly modify the behaviour of the crack (crack growth rate, crack path and plastic flow). (author)

  9. Discovery of Antibiotics-derived Polymers for Gene Delivery using Combinatorial Synthesis and Cheminformatics Modeling

    Science.gov (United States)

    Potta, Thrimoorthy; Zhen, Zhuo; Grandhi, Taraka Sai Pavan; Christensen, Matthew D.; Ramos, James; Breneman, Curt M.; Rege, Kaushal

    2014-01-01

    We describe the combinatorial synthesis and cheminformatics modeling of aminoglycoside antibiotics-derived polymers for transgene delivery and expression. Fifty-six polymers were synthesized by polymerizing aminoglycosides with diglycidyl ether cross-linkers. Parallel screening resulted in identification of several lead polymers that resulted in high transgene expression levels in cells. The role of polymer physicochemical properties in determining efficacy of transgene expression was investigated using Quantitative Structure-Activity Relationship (QSAR) cheminformatics models based on Support Vector Regression (SVR) and ‘building block’ polymer structures. The QSAR model exhibited high predictive ability, and investigation of descriptors in the model, using molecular visualization and correlation plots, indicated that physicochemical attributes related to both, aminoglycosides and diglycidyl ethers facilitated transgene expression. This work synergistically combines combinatorial synthesis and parallel screening with cheminformatics-based QSAR models for discovery and physicochemical elucidation of effective antibiotics-derived polymers for transgene delivery in medicine and biotechnology. PMID:24331709

  10. Discovery of antibiotics-derived polymers for gene delivery using combinatorial synthesis and cheminformatics modeling.

    Science.gov (United States)

    Potta, Thrimoorthy; Zhen, Zhuo; Grandhi, Taraka Sai Pavan; Christensen, Matthew D; Ramos, James; Breneman, Curt M; Rege, Kaushal

    2014-02-01

    We describe the combinatorial synthesis and cheminformatics modeling of aminoglycoside antibiotics-derived polymers for transgene delivery and expression. Fifty-six polymers were synthesized by polymerizing aminoglycosides with diglycidyl ether cross-linkers. Parallel screening resulted in identification of several lead polymers that resulted in high transgene expression levels in cells. The role of polymer physicochemical properties in determining efficacy of transgene expression was investigated using Quantitative Structure-Activity Relationship (QSAR) cheminformatics models based on Support Vector Regression (SVR) and 'building block' polymer structures. The QSAR model exhibited high predictive ability, and investigation of descriptors in the model, using molecular visualization and correlation plots, indicated that physicochemical attributes related to both, aminoglycosides and diglycidyl ethers facilitated transgene expression. This work synergistically combines combinatorial synthesis and parallel screening with cheminformatics-based QSAR models for discovery and physicochemical elucidation of effective antibiotics-derived polymers for transgene delivery in medicine and biotechnology. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. GALEV evolutionary synthesis models – I. Code, input physics and web

    NARCIS (Netherlands)

    Kotulla, R.; Fritze, U.; Weilbacher, P.; Anders, P.

    2009-01-01

    GALEV (GALaxy EVolution) evolutionary synthesis models describe the evolution of stellar populations in general, of star clusters as well as of galaxies, both in terms of resolved stellar populations and of integrated light properties over cosmological time-scales of ≥13 Gyr from the onset of star

  12. Synthesis of semantic modelling and risk analysis methodology applied to animal welfare

    NARCIS (Netherlands)

    Bracke, M.B.M.; Edwards, S.A.; Metz, J.H.M.; Noordhuizen, J.P.T.M.; Algers, B.

    2008-01-01

    Decision-making on animal welfare issues requires a synthesis of information. For the assessment of farm animal welfare based on scientific information collected in a database, a methodology called `semantic modelling¿ has been developed. To date, however, this methodology has not been generally

  13. Absorption tuning of the green fluorescent protein chromophore: synthesis and studies of model compounds

    DEFF Research Database (Denmark)

    Brøndsted Nielsen, Mogens; Andersen, Lars Henrik; Rinza, Tomás Rocha

    2011-01-01

    The green fluorescent protein (GFP) chromophore is a heterocyclic compound containing a p-hydroxybenzylidine attached to an imidazol-5(4H)-one ring. This review covers the synthesis of a variety of model systems for elucidating the intrinsic optical properties of the chromophore in the gas phase...

  14. A discourse model of affect for text-to-speech synthesis

    CSIR Research Space (South Africa)

    Schlunz, GI

    2013-12-01

    Full Text Available This paper introduces a model of affect to improve prosody in text-to-speech synthesis. It operates on the discourse level of text to predict the underlying linguistic factors that contribute towards emotional appraisal, rather than any particular...

  15. SYNTHESIS OF NEURAL NETWORK MODEL REFERENCE CONTROLLER FOR AIMING AND STABILIZING SYSTEM

    Directory of Open Access Journals (Sweden)

    B.I. Kuznetsov

    2015-11-01

    Full Text Available The aim of this work is the synthesis of neural network reference model controller. The synthesis is performed in MATLAB for the problem of control of the aiming and stabilization system for the special equipment of moving objects. This paper presents the synthesis of the neural network reference model controller to meet the given performance characteristics of operation for the aiming and stabilization system for the special equipment of moving objects. Simulink tool in MATLAB is used to build the block diagram of double-loop neural network system of aiming and stabilization, where the reference model controller is put in the velocity loop and P-regulator is put in the position loop, with feedforward velocity control. Presented the method of synthesis of the neural network reference model controller that is implemented in the Neural Network Toolbox in MATLAB. System tests with the broad range of parameter values determined the key parameters defining the control quality. Optimal values of the key parameters were found to provide the highest control performance. System simulation and analysis of the obtained results is given.

  16. Evaluation of Simulated Marine Aerosol Production Using the WaveWatchIII Prognostic Wave Model Coupled to the Community Atmosphere Model within the Community Earth System Model

    Energy Technology Data Exchange (ETDEWEB)

    Long, M. S. [Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences; Keene, William C. [Univ. of Virginia, Charlottesville, VA (United States). Dept. of Environmental Sciences; Zhang, J. [Univ. of North Dakota, Grand Forks, ND (United States). Dept. of Atmospheric Sciences; Reichl, B. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Shi, Y. [Univ. of North Dakota, Grand Forks, ND (United States). Dept. of Atmospheric Sciences; Hara, T. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Reid, J. S. [Naval Research Lab. (NRL), Monterey, CA (United States); Fox-Kemper, B. [Brown Univ., Providence, RI (United States). Earth, Environmental and Planetary Sciences; Craig, A. P. [National Center for Atmospheric Research, Boulder, CO (United States); Erickson, D. J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division; Ginis, I. [Univ. of Rhode Island, Narragansett, RI (United States). Graduate School of Oceanography; Webb, A. [Univ. of Tokyo (Japan). Dept. of Ocean Technology, Policy, and Environment

    2016-11-08

    Primary marine aerosol (PMA) is emitted into the atmosphere via breaking wind waves on the ocean surface. Most parameterizations of PMA emissions use 10-meter wind speed as a proxy for wave action. This investigation coupled the 3rd generation prognostic WAVEWATCH-III wind-wave model within a coupled Earth system model (ESM) to drive PMA production using wave energy dissipation rate – analogous to whitecapping – in place of 10-meter wind speed. The wind speed parameterization did not capture basin-scale variability in relations between wind and wave fields. Overall, the wave parameterization did not improve comparison between simulated versus measured AOD or Na+, thus highlighting large remaining uncertainties in model physics. Results confirm the efficacy of prognostic wind-wave models for air-sea exchange studies coupled with laboratory- and field-based characterizations of the primary physical drivers of PMA production. No discernible correlations were evident between simulated PMA fields and observed chlorophyll or sea surface temperature.

  17. Optics Elements for Modeling Electrostatic Lenses and Accelerator Components: III. Electrostatic Deflectors

    International Nuclear Information System (INIS)

    Brown, T.A.; Gillespie, G.H.

    1999-01-01

    Ion-beam optics models for simulating electrostatic prisms (deflectors) of different geometries have been developed for the computer code TRACE 3-D. TRACE 3-D is an envelope (matrix) code, which includes a linear space charge model, that was originally developed to model bunched beams in magnetic transport systems and radiofrequency (RF) accelerators. Several new optical models for a number of electrostatic lenses and accelerator columns have been developed recently that allow the code to be used for modeling beamlines and accelerators with electrostatic components. The new models include a number of options for: (1) Einzel lenses, (2) accelerator columns, (3) electrostatic prisms, and (4) electrostatic quadrupoles. A prescription for setting up the initial beam appropriate to modeling 2-D (continuous) beams has also been developed. The models for electrostatic prisms are described in this paper. The electrostatic prism model options allow the modeling of cylindrical, spherical, and toroidal electrostatic deflectors. The application of these models in the development of ion-beam transport systems is illustrated through the modeling of a spherical electrostatic analyzer as a component of the new low energy beamline at CAMS

  18. Model for the mechanism and regulation of chitosan synthesis in Mucor rouxii

    International Nuclear Information System (INIS)

    Davis, L.L.; Bartnicki-Garcia, S.

    1984-01-01

    The cell walls of mucoraceous fungi are characterized by the joint occurrence of chitosan and chitin, the β-1,4-linked polysaccharides of G1cN and G1cNAc, respectively. It has been proposed that chitosan is made from chitin by enzymatic deacetylation, but the evidence is inconclusive since the deacetylase isolated from Mucor rouxii is effective against glycol chitin, but not against genuine chitin; consequently, chitosan synthesis in vitro was not achieved. The authors discovered that the same deacetylase can deacetylate chitin efficiently if it is allowed to act on chitin chains as they are being formed; i.e. the simultaneous presence and operation of chitin synthetase and chitin deacetylase is required for chitosan synthesis. Subsequent studies on the effect of digitonin on chitosan synthesis were the basis for a model the authors have developed for the regulation of chitosan and chitin syntheses in vivo

  19. River water quality model no. 1 (RWQM1): III. Biochemical submodel selection

    DEFF Research Database (Denmark)

    Vanrolleghem, P.; Borchardt, D.; Henze, Mogens

    2001-01-01

    The new River Water Quality Model no.1 introduced in the two accompanying papers by Shanahan et al. and Reichert et al. is comprehensive. Shanahan et al. introduced a six-step decision procedure to select the necessary model features for a certain application. This paper specifically addresses one...... of these steps, i.e. the selection of submodels of the comprehensive biochemical conversion model introduced in Reichert et al. Specific conditions for inclusion of one or the other conversion process or model component are introduced, as are some general rules that can support the selection. Examples...... of simplified models are presented....

  20. Model-Based Synthesis of Locally Contingent Responses to Global Market Signals

    Directory of Open Access Journals (Sweden)

    Nicholas R. Magliocca

    2015-09-01

    Full Text Available Rural livelihoods and the land systems on which they depend are increasingly influenced by distant markets through economic globalization. Place-based analyses of land and livelihood system sustainability must then consider both proximate and distant influences on local decision-making. Thus, advancing land change theory in the context of economic globalization calls for a systematic understanding of the general processes as well as local contingencies shaping local responses to global signals. Synthesis of insights from place-based case studies is a path forward for developing such systematic knowledge. This paper introduces a generalized agent-based modeling framework for model-based synthesis to investigate the relative importance of structural versus agent-level factors in driving land-use and livelihood responses to changing global market signals. Six case-study sites that differed in environmental conditions, market access and influence, and livelihood settings were analyzed. Stronger market signals generally led to intensification and/or expansion of agriculture or increased non-farm labor, while changes in agents’ risk attitudes prompted heterogeneous local responses to global market signals. These results demonstrate model-based synthesis as a promising approach to overcome many of the challenges of current synthesis methods in land change science and identify generalized as well as locally contingent responses to global market signals.

  1. Simulating Cellulose Structure, Properties, Thermodynamics, Synthesis, and Deconstruction with Atomistic and Coarse-Grain Models

    Energy Technology Data Exchange (ETDEWEB)

    Crowley, M. F.; Matthews, J.; Beckham, G.; Bomble, Y.; Hynninen, A. P.; Ciesielski, P. F.

    2012-01-01

    Cellulose is still a mysterious polymer in many ways: structure of microfibrils, thermodynamics of synthesis and degradation, and interactions with other plant cell wall components. Our aim is to uncover the details and mechanisms of cellulose digestion and synthesis. We report the details of the structure of cellulose 1-beta under several temperature conditions and report here the results of these studies and connections to experimental measurements and the measurement in-silico the free energy of decrystallization of several morphologies of cellulose. In spatially large modeling, we show the most recent work of mapping atomistic and coarse-grain models into tomographic images of cellulose and extreme coarse-grain modeling of interactions of large cellulase complexes with microfibrils. We discuss the difficulties of modeling cellulose and suggest future work both experimental and theoretical to increase our understanding of cellulose and our ability to use it as a raw material for fuels and materials.

  2. Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles

    Science.gov (United States)

    Hellman, A.; Honkala, K.; Remediakis, I. N.; Logadóttir, Á.; Carlsson, A.; Dahl, S.; Christensen, C. H.; Nørskov, J. K.

    2009-06-01

    A recently published first-principles model for the ammonia synthesis on an unpromoted Ru-based catalyst is extended to also describe ammonia decomposition. In addition, further analysis concerning trends in ammonia productivity, surface conditions during the reaction, and macro-properties, such as apparent activation energies and reaction orders are provided. All observed trends in activity are captured by the model and the absolute value of ammonia synthesis/decomposition productivity is predicted to within a factor of 1-100 depending on the experimental conditions. Moreover it is shown: (i) that small changes in the relative adsorption potential energies are sufficient to get a quantitative agreement between theory and experiment ( Appendix A) and (ii) that it is possible to reproduce results from the first-principles model by a simple micro-kinetic model ( Appendix B).

  3. Comprehensive Mechanistic Insight into Cooperative Lewis Acid/Cp*CoIII-Catalyzed C-H/N-H Activation for the Synthesis of Isoquinolin-3-ones.

    Science.gov (United States)

    Wang, Qiong; Huang, Fang; Jiang, Langhuan; Zhang, Chuanxue; Sun, Chuanzhi; Liu, Jianbiao; Chen, Dezhan

    2018-03-05

    The mechanism of B(C 6 F 5 ) 3 promoted Cp*Co III -catalyzed C-H functionalization was investigated in detail employing density functional theory (DFT). The formation free energy of every possible species in the multicomponent complex system was explored and the optimal active catalyst was screened out. The results uncover the role of B(C 6 F 5 ) 3 played in forming active catalyst is from the coordination with OAc - , but not from the formation of [I(C 6 F 5 ) 3 B] - , and no acceleration effect is found in C-H activation as well as the formation of Co III -carbene intermediate. Moreover, present theoretical results elucidate the Cp*Co III -catalyzed C-H activation is mediated by imine N-coordination other than general proposed the sequence of N-deprotonation directed C-H activation. The metal-controlled C-H/N-H selectivity was then elucidated by insighting into [Cp*Co III OAc] + /[Cp*Rh III OAc] + -catalyzed C-H and N-H activations, respectively.

  4. SYNTHESIS OF INFORMATION MODEL FOR ALTERNATIVE FUNCTIONAL DIAGNOSTICS PROCEDURE

    OpenAIRE

    P. F. Shchapov; R. P. Miguschenko

    2014-01-01

    Probabilistic approaches in information theory and information theory of measurement, allowing to calculate and analyze the amount expected to models measuring conversions and encoding tasks random measurement signals were considered. A probabilistic model of diagnostic information model transformation and diagnostic procedures was developed. Conditions for obtaining the maximum amount of diagnostic information were found out.

  5. Analysis and synthesis for interval type-2 fuzzy-model-based systems

    CERN Document Server

    Li, Hongyi; Lam, Hak-Keung; Gao, Yabin

    2016-01-01

    This book develops a set of reference methods capable of modeling uncertainties existing in membership functions, and analyzing and synthesizing the interval type-2 fuzzy systems with desired performances. It also provides numerous simulation results for various examples, which fill certain gaps in this area of research and may serve as benchmark solutions for the readers. Interval type-2 T-S fuzzy models provide a convenient and flexible method for analysis and synthesis of complex nonlinear systems with uncertainties.

  6. DECOVALEX III PROJECT. Mathematical Models of Coupled Thermal-Hydro-Mechanical Processes for Nuclear Waste Repositories. Executive Summary

    International Nuclear Information System (INIS)

    Jing, L.; Stephansson, O.; Kautzky, F.

    2005-02-01

    DECOVALEX is an international consortium of governmental agencies associated with the disposal of high-level nuclear waste in a number of countries. The consortium's mission is the DEvelopment of COupled models and their VALidation against EXperiments. Hence the acronym/name DECOVALEX. Currently, agencies from Canada, Finland, France, Germany, Japan, Spain, Switzerland, Sweden, United Kingdom, and the United States are in DECOVALEX. Emplacement of nuclear waste in a repository in geologic media causes a number of physical processes to be intensified in the surrounding rock mass due to the decay heat from the waste. The four main processes of concern are thermal, hydrological, mechanical and chemical. Interactions or coupling between these heat-driven processes must be taken into account in modeling the performance of the repository for such modeling to be meaningful and reliable. DECOVALEX III is organized around four tasks. The FEBEX (Full-scale Engineered Barriers EXperiment) in situ experiment being conducted at the Grimsel site in Switzerland is to be simulated and analyzed in Task 1. Task 2, centered around the Drift Scale Test (DST) at Yucca Mountain in Nevada, USA, has several sub-tasks (Task 2A, Task 2B, Task 2C and Task 2D) to investigate a number of the coupled processes in the DST. Task 3 studies three benchmark problems: a) the effects of thermal-hydrologic-mechanical (THM) coupling on the performance of the near-field of a nuclear waste repository (BMT1); b) the effect of upscaling THM processes on the results of performance assessment (BMT2); and c) the effect of glaciation on rock mass behavior (BMT3). Task 4 is on the direct application of THM coupled process modeling in the performance assessment of nuclear waste repositories in geologic media. This executive summary presents the motivation, structure, objectives, approaches, and the highlights of the main achievements and outstanding issues of the tasks studied in the DECOVALEX III project. The

  7. A fast method for Stokes profile synthesis. Radiative transfer modeling for ZDI and Stokes profile inversion

    Science.gov (United States)

    Carroll, T. A.; Kopf, M.; Strassmeier, K. G.

    2008-09-01

    Context: The major challenges for a fully polarized radiative transfer driven approach to Zeeman-Doppler imaging are still the enormous computational requirements. In every cycle of the iterative interplay between the forward process (spectral synthesis) and the inverse process (derivative based optimization) the Stokes profile synthesis requires several thousand evaluations of the polarized radiative transfer equation for a given stellar surface model. Aims: To cope with these computational demands and to allow for the incorporation of a full Stokes profile synthesis into Doppler- and Zeeman-Doppler imaging applications as well as into large scale solar Stokes profile inversions, we present a novel fast and accurate synthesis method for calculating local Stokes profiles. Methods: Our approach is based on artificial neural network models, which we use to approximate the complex non-linear mapping between the most important atmospheric parameters and the corresponding Stokes profiles. A number of specialized artificial neural networks, are used to model the functional relation between the model atmosphere, magnetic field strength, field inclination, and field azimuth, on one hand and the individual components (I,Q,U,V) of the Stokes profiles, on the other hand. Results: We performed an extensive statistical evaluation and show that our new approach yields accurate local as well as disk-integrated Stokes profiles over a wide range of atmospheric conditions. The mean rms errors for the Stokes I and V profiles are well below 0.2% compared to the exact numerical solution. Errors for Stokes Q and U are in the range of 1%. Our approach does not only offer an accurate approximation to the LTE polarized radiative transfer it, moreover, accelerates the synthesis by a factor of more than 1000.

  8. Laboratory Testing, Characterization and Mathematical Modeling of the Moniwrist III by Ross-Hime Designs, Incorporated

    National Research Council Canada - National Science Library

    Skormin, Victor A

    2005-01-01

    .... It is proposed to enhance the system performance through development of an optimal comptroller extending the conventional state-variable and model reference control laws, with dynamic programming...

  9. Glucocorticoids inhibit the synthesis rate of type III collagen, but do not affect the hepatic clearance of its aminoterminal propeptide (PIIINP)

    DEFF Research Database (Denmark)

    Hansen, M; Stoltenberg, M; Høst, N B

    1995-01-01

    The aminoterminal propeptide of type III procollagen (PIIINP) is a marker of type III collagen metabolism. The serum concentration of PIIINP is increased during inflammation, probably reflecting stimulated biosynthesis of type III collagen. Serum PIIINP decreases during glucocorticoid treatment...... on the serum PIIINP level in pigs combined with a simultaneous determination of the hepatic extraction of PIIINP. The serum level of PIIINP decreased by approximately 30% within 2 h following glucocorticoid injection (p ....05-0.33) and neither changed after administration of methylprednisolone nor differ from that of the controls. Injection of methylprednisolone did not influence the gel filtration profile. The results of this study confirm the previous finding of serum PIIINP being decreased following glucocorticoid administration...

  10. Second-sphere coordination complex via hydrogen bonding: Synthesis, characterization, X-ray crystal structure determination and packing of hexaamminecobalt(III) chloride di( para-nitrobenzoate)

    Science.gov (United States)

    Sharma, Raj Pal; Bala, Ritu; Sharma, Rajni; Perez, Julio; Miguel, Daniel

    2006-09-01

    A reddish orange coloured crystalline solid of hexaamminecobalt(III) chloride di( para-nitrobenzoate) was obtained when hexaamminecobalt(III) chloride was reacted with the sodium salt of para-nitrobenzoic acid (1:3 molar ratio) in hot aqueous medium. This cobalt(III) complex salt has been characterized by elemental analyses and spectroscopic techniques (e.g. UV/visible, IR and NMR). Single-crystal X-ray structure determination of the title complex salt revealed that it contains the cationic cobaltammine ([Co(NH 3) 6] 3+) and mixed anions (Cl -, NO 2C 6H 4COO -), which are held together by electrostatic forces attractions through second-sphere coordination, i.e. N-H⋯O (carboxylate and nitro) and N-H⋯Cl hydrogen bonds, resulting in a three-dimensional network.

  11. A rare mu-hydroxo-bridged species. synthesis, structure, and properties of mu-hydroxo(tetraphenylporphyrinatomanganese(III))(phthalocyaninato(azido)chromium(III)), [(TPP)Mn-O(H)-CrPc(N3)].

    Science.gov (United States)

    Donzello, Maria Pia; Bartolino, Laura; Ercolani, Claudio; Rizzoli, Corrado

    2006-08-21

    A novel ditetrapyrrolic, heteroleptic, and heterometallic (Mn-Cr) mu-hydroxo-bridged complex has been prepared, and its structural and general properties have been studied. The species mu-hydroxo(tetraphenylporphyrinatomanganese(III))(phthalocyaninato(azido)chromium(III)), [(TPP)Mn-O(H)-CrPc(N3)], isolated as a chloronaphthalene (ClNP) solvate, has been structurally characterized by single-crystal X-ray work. The two (TPP)Mn and CrPc(N3) fragments are held together by the bridging mu-hydroxo ion with long Mn-O [1.993(5) A] and Cr-O [1.976(5) A] bond distances and a Mn-O(H)-Cr angle of 163.7(3) degrees . The five-coordinate Mn center in the (TPP)Mn fragment is displaced from the TPP rigorously planar central N4 core by 0.128 A, and the environment is typical of a Mn(III) high-spin site. The six-coordinate Cr(III) in the CrPc(N3) moiety lies practically in the plane of the phthalocyanine macrocycle (displacement toward the azido group: 0.054 A). The average Mn-N(pyr) and Cr-N(pyr) bond distances are 2.011(6) and 1.982(6) A, respectively, and the Mn-Cr bond distance is 3.929(2) A. The porphyrin and phthalocyanine rings are in an almost eclipsed position [5.16(2) degrees ], and the mean planes of the two macrocycles form a dihedral angle of 5.79(4) degrees. Crystal data for [(TPP)Mn-O(H)-CrPc(N3)].2ClNP, C76H45CrMnN15O.2C10H7Cl: a = 16.645(3) A, b = 17.692(4) A, c = 25.828(5) A, alpha = 90 degrees , beta = 98.79(3) degrees , gamma = 90 degrees , space group P2(1)/c (No. 14), V = 7517(3) A(3), Z = 4, R1 = 0.086, and wR2 = 0.267. IR and UV-vis-near-IR spectral and room temperature magnetic susceptibility data of the [Mn-Cr] species are also presented.

  12. Global modeling of land water and energy balances. Part III: Interannual variability

    Science.gov (United States)

    Shmakin, A.B.; Milly, P.C.D.; Dunne, K.A.

    2002-01-01

    The Land Dynamics (LaD) model is tested by comparison with observations of interannual variations in discharge from 44 large river basins for which relatively accurate time series of monthly precipitation (a primary model input) have recently been computed. When results are pooled across all basins, the model explains 67% of the interannual variance of annual runoff ratio anomalies (i.e., anomalies of annual discharge volume, normalized by long-term mean precipitation volume). The new estimates of basin precipitation appear to offer an improvement over those from a state-of-the-art analysis of global precipitation (the Climate Prediction Center Merged Analysis of Precipitation, CMAP), judging from comparisons of parallel model runs and of analyses of precipitation-discharge correlations. When the new precipitation estimates are used, the performance of the LaD model is comparable to, but not significantly better than, that of a simple, semiempirical water-balance relation that uses only annual totals of surface net radiation and precipitation. This implies that the LaD simulations of interannual runoff variability do not benefit substantially from information on geographical variability of land parameters or seasonal structure of interannual variability of precipitation. The aforementioned analyses necessitated the development of a method for downscaling of long-term monthly precipitation data to the relatively short timescales necessary for running the model. The method merges the long-term data with a reference dataset of 1-yr duration, having high temporal resolution. The success of the method, for the model and data considered here, was demonstrated in a series of model-model comparisons and in the comparisons of modeled and observed interannual variations of basin discharge.

  13. A model of synthesis based on functional reasoning

    DEFF Research Database (Denmark)

    Hansen, Claus Thorp; Zavbi, R.

    2002-01-01

    In this paper we propose a model of how to carry out functional reasoning. The model is based on the domain theory, and it links the stepwise determination of the artefact´s characteristics during the design process to different ways of carrying out functional reasoning found in the literature....... The model proposes of a set of the mental objects and a number of ways to carry out functional reasoning available to the engineering designer. The result of the research presented in this paper is the building of a hypothesis "in the form of a model" with explanatory power....

  14. Charge state evolution in the solar wind. III. Model comparison with observations

    Energy Technology Data Exchange (ETDEWEB)

    Landi, E.; Oran, R.; Lepri, S. T.; Zurbuchen, T. H.; Fisk, L. A.; Van der Holst, B. [Department of Atmospheric, Oceanic and Space Sciences, University of Michigan, Ann Arbor, MI 48109 (United States)

    2014-08-01

    We test three theoretical models of the fast solar wind with a set of remote sensing observations and in-situ measurements taken during the minimum of solar cycle 23. First, the model electron density and temperature are compared to SOHO/SUMER spectroscopic measurements. Second, the model electron density, temperature, and wind speed are used to predict the charge state evolution of the wind plasma from the source regions to the freeze-in point. Frozen-in charge states are compared with Ulysses/SWICS measurements at 1 AU, while charge states close to the Sun are combined with the CHIANTI spectral code to calculate the intensities of selected spectral lines, to be compared with SOHO/SUMER observations in the north polar coronal hole. We find that none of the theoretical models are able to completely reproduce all observations; namely, all of them underestimate the charge state distribution of the solar wind everywhere, although the levels of disagreement vary from model to model. We discuss possible causes of the disagreement, namely, uncertainties in the calculation of the charge state evolution and of line intensities, in the atomic data, and in the assumptions on the wind plasma conditions. Last, we discuss the scenario where the wind is accelerated from a region located in the solar corona rather than in the chromosphere as assumed in the three theoretical models, and find that a wind originating from the corona is in much closer agreement with observations.

  15. Enthalpy-Based Thermal Evolution of Loops: III. Comparison of Zero-Dimensional Models

    Science.gov (United States)

    Cargill, P. J.; Bradshaw, Stephen J.; Klimchuk, James A.

    2012-01-01

    Zero dimensional (0D) hydrodynamic models, provide a simple and quick way to study the thermal evolution of coronal loops subjected to time-dependent heating. This paper presents a comparison of a number of 0D models that have been published in the past and is intended to provide a guide for those interested in either using the old models or developing new ones. The principal difference between the models is the way the exchange of mass and energy between corona, transition region and chromosphere is treated, as plasma cycles into and out of a loop during a heating-cooling cycle. It is shown that models based on the principles of mass and energy conservation can give satisfactory results at some, or, in the case of the Enthalpy Based Thermal Evolution of Loops (EBTEL) model, all stages of the loop evolution. Empirical models can lead to low coronal densities, spurious delays between the peak density and temperature, and, for short heating pulses, overly short loop lifetimes.

  16. Predicting mortality in the intensive care unit: a comparison of the University Health Consortium expected probability of mortality and the Mortality Prediction Model III.

    Science.gov (United States)

    Lipshutz, Angela K M; Feiner, John R; Grimes, Barbara; Gropper, Michael A

    2016-01-01

    Quality benchmarks are increasingly being used to compare the delivery of healthcare, and may affect reimbursement in the future. The University Health Consortium (UHC) expected probability of mortality (EPM) is one such quality benchmark. Although the UHC EPM is used to compare quality across UHC members, it has not been prospectively validated in the critically ill. We aimed to define the performance characteristics of the UHC EPM in the critically ill and compare its ability to predict mortality with the Mortality Prediction Model III (MPM-III). The first 100 consecutive adult patients discharged from the hospital (including deaths) each quarter from January 1, 2009 until September 30, 2011 that had an intensive care unit (ICU) stay were included. We assessed model discrimination, calibration, and overall performance, and compared the two models using Bland-Altman plots. Eight hundred ninety-one patients were included. Both the UHC EPM and the MPM-III had excellent performance (Brier score 0.05 and 0.06, respectively). The area under the curve was good for both models (UHC 0.90, MPM-III 0.87, p = 0.28). Goodness of fit was statistically significant for both models (UHC p = 0.002, MPM-III p = 0.0003), but improved with logit transformation (UHC p = 0.41; MPM-III p = 0.07). The Bland-Altman plot showed good agreement at extremes of mortality, but agreement diverged as mortality approached 50 %. The UHC EPM exhibited excellent overall performance, calibration, and discrimination, and performed similarly to the MPM-III. Correlation between the two models was poor due to divergence when mortality was maximally uncertain.

  17. Comparative Studies of Population Synthesis Models in the ...

    Indian Academy of Sciences (India)

    2014-01-08

    Jan 8, 2014 ... Strömgren photometry to measure reliable parameter-sensitive colours and estimate precise model ages and metallicities. The assessment of. Rakos/Schulz ... Overall, the assessment finds modified Strömgren photometry ... The history of stellar population modelling dates back to the attempts by Crampin.

  18. Comparing the dependability and associations with functioning of the DSM-5 Section III trait model of personality pathology and the DSM-5 Section II personality disorder model.

    Science.gov (United States)

    Chmielewski, Michael; Ruggero, Camilo J; Kotov, Roman; Liu, Keke; Krueger, Robert F

    2017-07-01

    Two competing models of personality psychopathology are included in the fifth edition of the Diagnostic Statistical Manual of Mental Disorders ( DSM-5 ; American Psychiatric Association, 2013); the traditional personality disorder (PD) model included in Section II and an alternative trait-based model included in Section III. Numerous studies have examined the validity of the alternative trait model and its official assessment instrument, the Personality Inventory for DSM-5 (PID-5; Krueger, Derringer, Markon, Watson, & Skodol, 2012). However, few studies have directly compared the trait-based model to the traditional PD model empirically in the same dataset. Moreover, to our knowledge, only a single study (Suzuki, Griffin, & Samuel, 2015) has examined the dependability of the PID-5, which is an essential component of construct validity for traits (Chmielewski & Watson, 2009; McCrae, Kurtz, Yamagata, & Terracciano, 2011). The current study directly compared the dependability of the DSM-5 traits, as assessed by the PID-5, and the traditional PD model, as assessed by the Personality Diagnostic Questionnaire-4 (PDQ-4+), in a large undergraduate sample. In addition, it evaluated and compared their associations with functioning, another essential component of personality pathology. In general, our findings indicate that most DSM-5 traits demonstrate high levels of dependability that are superior to the traditional PD model; however, some of the constructs assessed by the PID-5 may be more state like. The models were roughly equivalent in terms of their associations with functioning. The current results provide additional support for the validity of PID-5 and the DSM-5 Section III personality pathology model. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

  19. The Acute Toxicity of Major Ion Salts to Ceriodaphnia dubia. III. Mathematical models for mixture toxicity

    Data.gov (United States)

    U.S. Environmental Protection Agency — This dataset concerns the development of models for describing the acute toxicity of major ions to Ceriodaphnia dubia using data from single salt tests and binary...

  20. Evaluation of Mid-Size Male Hybrid III Models for use in Spaceflight Occupant Protection Analysis

    Science.gov (United States)

    Putnam, J.; Somers, J.; Wells, J.; Newby, N.; Currie-Gregg, N.; Lawrence, C.

    2016-01-01

    Introduction: In an effort to improve occupant safety during dynamic phases of spaceflight, the National Aeronautics and Space Administration (NASA) has worked to develop occupant protection standards for future crewed spacecraft. One key aspect of these standards is the identification of injury mechanisms through anthropometric test devices (ATDs). Within this analysis, both physical and computational ATD evaluations are required to reasonably encompass the vast range of loading conditions any spaceflight crew may encounter. In this study the accuracy of publically available mid-size male HIII ATD finite element (FE) models are evaluated within applicable loading conditions against extensive sled testing performed on their physical counterparts. Methods: A series of sled tests were performed at the Wright Patterson Air force Base (WPAFB) employing variations of magnitude, duration, and impact direction to encompass the dynamic loading range for expected spaceflight. FE simulations were developed to the specifications of the test setup and driven using measured acceleration profiles. Both fast and detailed FE models of the mid-size male HIII were ran to quantify differences in their accuracy and thus assess the applicability of each within this field. Results: Preliminary results identify the dependence of model accuracy on loading direction, magnitude, and rate. Additionally the accuracy of individual response metrics are shown to vary across each model within evaluated test conditions. Causes for model inaccuracy are identified based on the observed relationships. Discussion: Computational modeling provides an essential component to ATD injury metric evaluation used to ensure the safety of future spaceflight occupants. The assessment of current ATD models lays the groundwork for how these models can be used appropriately in the future. Identification of limitations and possible paths for improvement aid in the development of these effective analysis tools.

  1. Synthesis, spectroscopic, photoluminescence properties and biological evaluation of novel Zn(II) and Al(III) complexes of NOON tetradentate Schiff bases

    Science.gov (United States)

    Abdel Aziz, Ayman A.; Badr, Ibrahim H. A.; El-Sayed, Ibrahim S. A.

    2012-11-01

    Novel mononuclear Zn(II) and Al(III) complexes were synthesized from the reactions of Zn(OAc)2·2H2O and anhydrous AlCl3 with neutral N2O2 donor tetradentate Schiff bases; N,N'bis(salicylaldehyde)4,5-dimethyl-1,2-phenylenediamine (H2L1) and N,N'bis(salicylaldehyde)4,5-dichloro-1,2-phenylenediamine (H2L2). The new complexes were fully characterized by using micro analyses (CHN), FT-IR, 1H NMR, UV-Vis spectra and thermal analysis. The analytical data have been showed that, the stoichiometry of the complexes is 1:1. Spectroscopic data suggested tetrahedral and square pyramidal geometries for Zn(II) and Al(III) complexes, respectively. The synthesized Zn(II), and Al(III) complexes exhibited intense fluorescence emission in the visible region upon UV-excitation in methylene chloride solution at ambient temperature. This high fluorescence emission was assigned to the strong coordination of the ligands to the small and the highly charged Zn(II) and Al(III) ions. Such strong coordination seems to extend the π-conjugation of the complexes. Thermal analysis measurements indicated that the complexes have good thermal stability. As a potential application the biological activity (e.g., antimicrobial action) of the prepared ligands and complexes was assessed by in-vitro testing of their effect on the growth of various strains of bacteria and fungi.

  2. Synthesis and characterization of nano-pore thallium (III) ion-imprinted polymer as a new sorbent for separation and preconcentration of thallium.

    Science.gov (United States)

    Arbab-Zavar, Mohammad Hossien; Chamsaz, Mahmoud; Zohuri, Golamhossien; Darroudi, Abolfazl

    2011-01-15

    Thallium (III) ion-imprinted polymer (IIP) particles were synthesized by preparing the ternary complex of thallium (III) ions with 5,7-dichloroquinoline-8-ol (DCQ) and 4-vinylpyridine (VP). Thermal copolymerization with methyl methacrylate (functional monomer, MMA) and ethyleneglycoldimethacrylate (cross-linking monomer, EGDMA) was then performed in the presence of acetonitrile (porogen) and 2,2- azobisisobutyronitrile(initiator, AIBN). The imprinted ion was removed from polymer by stirring of the above particles with 5M HNO(3) to obtain the leached IIP particles. Moreover, control polymer (CP) particles were similarly prepared without the thallium (III) ions. The unleached and leached IIP particles were characterized by surface area analysis (BET), X-ray diffraction (XRD), Fourier transform infra-red spectroscopy (FT-IR), thermo gravimetric analysis (TGA) and scanning electron microscopy (SEM). The preconcentration of thallium (III) from aqueous solution was studied during rebinding with the leached IIP particles as a function of pH, the weight of the polymer material, the uptake and desorption times, the aqueous phase and the desorption volumes. Electrothermal atomic absorption spectrometry (ETAAS) was employed for determination of thallium in aqueous solution. The limit of detection for the method was 0.02 ng mL(-1), while the relative standard deviation for five replicates was 2.6%. Copyright © 2010 Elsevier B.V. All rights reserved.

  3. Phenol-pyrazole ligands in the design of manganese(III) compounds : synthesis, structural characterization and study of the magnetic properties

    NARCIS (Netherlands)

    Viciano Chumillas, Marta

    2009-01-01

    In this thesis project, new manganese(III) compounds containing phenol-pyrazole ligands are presented. Small variations on the phenol-pyrazole ligand have been performed to investigate the role of the ligand in the formation of new complexes. The reaction conditions are also crucial to determine the

  4. Synthesis, FT–IR characterization and crystal structure of aqua(5,10,15,20-tetraphenylporphyrinato-κ4Nmanganese(III trifluoromethanesulfonate

    Directory of Open Access Journals (Sweden)

    Wafa Harhouri

    2016-05-01

    Full Text Available In the title salt, [Mn(C44H28N4(H2O](CF3SO3 or [MnIII(TPP(H2O](CF3SO3 (where TPP is the dianion of 5,10,15,20-tetraphenylporphyrin, the MnIII cation is chelated by the four pyrrole N atoms of the porphyrinate anion and additionally coordinated by an aqua ligand in an apical site, completing the distorted square-pyramidal coordination environment. The average Mn—N(pyrrole bond length is 1.998 (9 Å and the Mn—O(aqua bond length is 2.1057 (15 Å. The central MnIII ion is displaced by 0.1575 (5 Å from the N4C20 mean plane of the porphyrinate anion towards the apical aqua ligand. The porphyrinate macrocycle exhibits a moderate ruffling and strong saddle deformations. In the crystal lattice, the [MnIII(TPP(H2O]+ cation and the trifluoromethanesulfonate counter-ions are arranged in alternating planes packed along [001]. The components are linked together through O—H...O hydrogen bonds and much weaker C—H...O and C—H...F interactions. The crystal packing is further stabilized by weak C—H...π interactions involving the pyrrole and phenyl rings of the porphyrin moieties.

  5. Microscale Synthesis, Reactions, and (Super 1)H NMR Spectroscopic Investigations of Square Planar Macrocyclic, Tetramido-N Co(III) Complexes Relevant to Green Chemistry

    Science.gov (United States)

    Watson, Tanya T.; Uffelman, Erich S.; Lee, Daniel W., III; Doherty, Jonathan R.; Schulze, Carl; Burke, Amy L.; Bonnema, Kristen, R.

    2004-01-01

    The microscale preparation, characterization, and reactivity of a square planar Co(III) complex that has grown out of a program to introduce experiments of relevance to green chemistry into the undergraduate curriculum is presented. The given experiments illustrate the remarkable redox and aqueous acid-base stability that make the macrocycles very…

  6. Monitor III

    International Nuclear Information System (INIS)

    Grisham, D.L.; Lambert, J.E.

    1986-01-01

    Monitor III is a totally portable version of the Monitor I and II systems in use at the Clinton P. Anderson Meson Physics Facility (LAMPF) since 1976. The Monitor III system differs from the other systems in that it is capable of operating in any location accessible by truck. Although Monitor III was designed primarily for the handling and disposal of radioactive materials, it is also capable of performing the more sophisticated operations normally performed by the other Monitor systems. The development and operational capabilities of the Monitor remote handling system have been thoroughly reported since 1978. This paper reports on the commissioning of a new system with unique capabilities

  7. ESCALA DE EVALUACIÓN DEL FUNCIONAMIENTO FAMILIAR FACES III: ¿MODELO DE DOS O TRES FACTORES? ( Family Functioning Evaluation Scale FACES III: Model of two or three factors?)

    OpenAIRE

    Ana Laura Maglio; Juan Pablo Barreyro; Vanina Schmidt

    2010-01-01

    The Family Adaptability and Cohesion Evaluation Scale (FACES III) by Olson, Portner and Lavee was developed to assess two of Circumplex Model of Marital and Family Systems dimensions: the family cohesion and flexibility. The aim of this research is to contribute to determine the family functioning dimensions assessed by this instrument and to provide information about the structural validity of the scale for its application in Argentina population. Seven hundred and eighty-five parents (M = 4...

  8. Ethanol mediated As(III) adsorption onto Zn-loaded pinecone biochar: Experimental investigation, modeling, and optimization using hybrid artificial neural network-genetic algorithm approach.

    Science.gov (United States)

    Zafar, Mohd; Van Vinh, N; Behera, Shishir Kumar; Park, Hung-Suck

    2017-04-01

    Organic matters (OMs) and their oxidization products often influence the fate and transport of heavy metals in the subsurface aqueous systems through interaction with the mineral surfaces. This study investigates the ethanol (EtOH)-mediated As(III) adsorption onto Zn-loaded pinecone (PC) biochar through batch experiments conducted under Box-Behnken design. The effect of EtOH on As(III) adsorption mechanism was quantitatively elucidated by fitting the experimental data using artificial neural network and quadratic modeling approaches. The quadratic model could describe the limiting nature of EtOH and pH on As(III) adsorption, whereas neural network revealed the stronger influence of EtOH (64.5%) followed by pH (20.75%) and As(III) concentration (14.75%) on the adsorption phenomena. Besides, the interaction among process variables indicated that EtOH enhances As(III) adsorption over a pH range of 2 to 7, possibly due to facilitation of ligand-metal(Zn) binding complexation mechanism. Eventually, hybrid response surface model-genetic algorithm (RSM-GA) approach predicted a better optimal solution than RSM, i.e., the adsorptive removal of As(III) (10.47μg/g) is facilitated at 30.22mg C/L of EtOH with initial As(III) concentration of 196.77μg/L at pH5.8. The implication of this investigation might help in understanding the application of biochar for removal of various As(III) species in the presence of OM. Copyright © 2016. Published by Elsevier B.V.

  9. Modeling, Analysis, Simulation, and Synthesis of Biomolecular Networks

    National Research Council Canada - National Science Library

    Ruben, Harvey; Kumar, Vijay; Sokolsky, Oleg

    2006-01-01

    ...) a first example of reachability analysis applied to a biomolecular system (lactose induction), 4) a model of tetracycline resistance that discriminates between two possible mechanisms for tetracycline diffusion through the cell membrane, and 5...

  10. Synthesis of a 3D lanthanum(III) MOFs as a multi-chemosensor to Cr(VI)-containing anion and Fe(III) cation based on a flexible ligand

    Science.gov (United States)

    Ma, Yang-Min; Liu, Tong; Huang, Wen-Huan

    2018-02-01

    Based on La(NO3)3·6H2O and 4,4‧-((5-carboxy-1,3-phenylene)bis(oxy))dibenzoic acid (H3cpbda), a 3D porous MOFs, [La(cpbda)(H2O)1.5]n (1), was synthesized by hydrothermal method and further characterized by single-crystal X-ray diffraction, power X-ray diffraction, IR spectroscopy, thermal-gravimetric analysis and fluorescence spectroscopy. Owing to its good stabilities and fluorescence property, the sensing experiments on sixteen cations and eleven anions were implemented. Moreover, the further titration processes show 1 can sensitively detect the Fe(III) cation and Cr(VI)-containing anions by quenching responses.

  11. Development og groundwater flow modeling techniques for the low-level radwaste disposal (III)

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Dae-Seok; Kim, Chun-Soo; Kim, Kyung-Soo; Park, Byung-Yoon; Koh, Yong-Kweon; Park, Hyun-Soo [Korea Atomic Energy Research Institute, Taejeon (Korea)

    2000-12-01

    The project amis to establish the methodology of hydrogeologic assessment by the field application of the evaluation techniques gained and accumulated from the previous hydrogeological research works in Korea. The results of the project and their possible areas for application are (1) acquisition of detailed hydrogeologic information by using a borehole televiewer and a multipacker system, (2) establishing an integrated hydrogeological assessment method for fractured rocks, (3) acquisition of the fracture parameters for fracture modeling, (4) an inversion analysis of hydraulic parameters from fracture network modeling, (5) geostatistical methods for the spatial assignment of hydraulic parameters for fractured rocks, and (6) establishing the groundwater flow modeling procedure for a repository. 75 refs., 72 figs., 34 tabs. (Author)

  12. Mathematical modeling of the heat treatment and combustion of a coal particle. III. Volatile escape stage

    Science.gov (United States)

    Enkhjargal, Kh.; Salomatov, V. V.

    2011-05-01

    The present paper is a continuation of previous publications of the authors in this journal in which two phases of the multistage process of combustion of a coal particle were considered in detail with the help of mathematical modeling: its radiation-convection heating and drying. In the present work, the escape dynamics of volatiles is investigated. The physico-mathematical model of the thermodestruction of an individual coal particle with a dominant influence of endothermal effects has been formulated. Approximate-analytical solutions of this model that are of paramount importance for detailed analysis of the influence of the physical and regime parameters on the escape dynamics of volatiles have been found. The results obtained form the basis for engineering calculations of the volatile escape stage and can be used successfully in the search for effective regimes of burning of various solid fuels, in particular, Shivé-Ovoos coal of Mongolia.

  13. Computer simulation of Gumboro disease outbreak. III. Construction model G-4.

    Science.gov (United States)

    Takizawa, T; Ito, T; Tanaka, T; Mizumura, Y

    1980-01-01

    Following the simulation mode., G-3, of Gumboro disease outbreak, Model G-4 was constructed. The algorithm for computer simulation is shown in a flow chart. The postulates added to those for Models G-1 and G-2 are as follows: (1) The source of contamination is the virus remaining in the house and declining gradually in value with the lapse of time. (2) Any diseased bird excretes the virus during a certain period, so that the virus may be added to the source of contamination. (3) The morbid status of the diseased bird becomes worse in process of time, but the infection remains subclinical until a threshold value is reached. Beyond this value the bird becomes clinically diseased. In this model, more than 20 parameters are involved, and random numbers used for expressing the individual differences in the four variables, viz., the level of innate resistance, parentally conferred immunity, virus-intake, and threshold of clinical manifestation.

  14. Bourbaki's structure theory in the problem of complex systems simulation models synthesis and model-oriented programming

    Science.gov (United States)

    Brodsky, Yu. I.

    2015-01-01

    The work is devoted to the application of Bourbaki's structure theory to substantiate the synthesis of simulation models of complex multicomponent systems, where every component may be a complex system itself. An application of the Bourbaki's structure theory offers a new approach to the design and computer implementation of simulation models of complex multicomponent systems—model synthesis and model-oriented programming. It differs from the traditional object-oriented approach. The central concept of this new approach and at the same time, the basic building block for the construction of more complex structures is the concept of models-components. A model-component endowed with a more complicated structure than, for example, the object in the object-oriented analysis. This structure provides to the model-component an independent behavior-the ability of standard responds to standard requests of its internal and external environment. At the same time, the computer implementation of model-component's behavior is invariant under the integration of models-components into complexes. This fact allows one firstly to construct fractal models of any complexity, and secondly to implement a computational process of such constructions uniformly-by a single universal program. In addition, the proposed paradigm allows one to exclude imperative programming and to generate computer code with a high degree of parallelism.

  15. The acute toxicity of major ion salts to Ceriodaphnia dubia. III. Mathematical models for mixture toxicity.

    Science.gov (United States)

    Erickson, Russell J; Mount, David R; Highland, Terry L; Hockett, J Russell; Hoff, Dale J; Jenson, Correne T; Norberg-King, Teresa J; Peterson, Kira N

    2018-01-01

    Based on previous research on the acute toxicity of major ions (Na + , K + , Ca 2+ , Mg 2+ , Cl - , SO 4 2- , and HCO 3 - /CO 3 2- ) to Ceriodaphnia dubia, a mathematical model was developed for predicting the median lethal concentration (LC50) for any ion mixture, excepting those dominated by K-specific toxicity. One component of the model describes a mechanism of general ion toxicity to which all ions contribute and predicts LC50s as a function of osmolarity and Ca activity. The other component describes Mg/Ca-specific toxicity to apply when such toxicity exceeds the general ion toxicity and predicts LC50s as a function of Mg and Ca activities. This model not only tracks well the observed LC50s from past research used for model development but also successfully predicts LC50s from new toxicity tests on synthetic mixtures of ions emulating chemistries of various ion-enriched effluents and receiving waters. It also performs better than a previously published model for major ion toxicity. Because of the complexities of estimating chemical activities and osmolarity, a simplified model based directly on ion concentrations was also developed and found to provide useful predictions. Environ Toxicol Chem 2018;37:247-259. Published 2017 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America. Published 2017 Wiley Periodicals Inc. on behalf of SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.

  16. Shape Synthesis from Sketches via Procedural Models and Convolutional Networks.

    Science.gov (United States)

    Huang, Haibin; Kalogerakis, Evangelos; Yumer, Ersin; Mech, Radomir

    2017-08-01

    Procedural modeling techniques can produce high quality visual content through complex rule sets. However, controlling the outputs of these techniques for design purposes is often notoriously difficult for users due to the large number of parameters involved in these rule sets and also their non-linear relationship to the resulting content. To circumvent this problem, we present a sketch-based approach to procedural modeling. Given an approximate and abstract hand-drawn 2D sketch provided by a user, our algorithm automatically computes a set of procedural model parameters, which in turn yield multiple, detailed output shapes that resemble the user's input sketch. The user can then select an output shape, or further modify the sketch to explore alternative ones. At the heart of our approach is a deep Convolutional Neural Network (CNN) that is trained to map sketches to procedural model parameters. The network is trained by large amounts of automatically generated synthetic line drawings. By using an intuitive medium, i.e., freehand sketching as input, users are set free from manually adjusting procedural model parameters, yet they are still able to create high quality content. We demonstrate the accuracy and efficacy of our method in a variety of procedural modeling scenarios including design of man-made and organic shapes.

  17. Modeling ground vehicle acoustic signatures for analysis and synthesis

    International Nuclear Information System (INIS)

    Haschke, G.; Stanfield, R.

    1995-01-01

    Security and weapon systems use acoustic sensor signals to classify and identify moving ground vehicles. Developing robust signal processing algorithms for this is expensive, particularly in presence of acoustic clutter or countermeasures. This paper proposes a parametric ground vehicle acoustic signature model to aid the system designer in understanding which signature features are important, developing corresponding feature extraction algorithms and generating low-cost, high-fidelity synthetic signatures for testing. The authors have proposed computer-generated acoustic signatures of armored, tracked ground vehicles to deceive acoustic-sensored smart munitions. They have developed quantitative measures of how accurately a synthetic acoustic signature matches those produced by actual vehicles. This paper describes parameters of the model used to generate these synthetic signatures and suggests methods for extracting these parameters from signatures of valid vehicle encounters. The model incorporates wide-bandwidth and narrow- bandwidth components that are modulated in a pseudo-random fashion to mimic the time dynamics of valid vehicle signatures. Narrow- bandwidth feature extraction techniques estimate frequency, amplitude and phase information contained in a single set of narrow frequency- band harmonics. Wide-bandwidth feature extraction techniques estimate parameters of a correlated-noise-floor model. Finally, the authors propose a method of modeling the time dynamics of the harmonic amplitudes as a means adding necessary time-varying features to the narrow-bandwidth signal components. The authors present results of applying this modeling technique to acoustic signatures recorded during encounters with one armored, tracked vehicle. Similar modeling techniques can be applied to security systems

  18. Asymmetric aminolytic kinetic resolution of racemic epoxides using recyclable chiral polymeric Co(III)-salen complexes: a protocol for total utilization of racemic epoxide in the synthesis of (R)-Naftopidil and (S)-Propranolol.

    Science.gov (United States)

    Kumar, Manish; Kureshy, Rukhsana I; Shah, Arpan K; Das, Anjan; Khan, Noor-ul H; Abdi, Sayed H R; Bajaj, Hari C

    2013-09-20

    Chiral polymeric Co(III) salen complexes with chiral ((R)/(S)-BINOL, diethyl tartrate) and achiral (piperazine and trigol) linkers with varying stereogenic centers were synthesized for the first time and used as catalysts for aminolytic kinetic resolution (AKR) of a variety of terminal epoxides and glycidyl ethers to get enantio-pure epoxides (ee, 99%) and N-protected β-amino alcohols (ee, 99%) with quantitative yield in 16 h at RT under optimized reaction conditions. This protocol was also used for the synthesis of two enantiomerically pure drug molecules (R)-Naftopidil (α1-blocker) and (S)-Propranolol (β-blocker) as a key step via AKR of single racemic naphthylglycidyl ether with Boc-protected isoproylamine with 100% epoxide utilization at 1 g level. The catalyst 1 was successfully recycled for a number of times.

  19. Theoretical modeling of a new structure of III-V tandem solar cells by ...

    African Journals Online (AJOL)

    junction solar cell is theoretically investigated by optimizing the thickness of GaAs and GaInPandusing a new optical model to separate the junction between the two solar cell in order to solve problems of tunnel junction and difficulties of fabrication.

  20. Rich dynamics of a food chain model with ratio-dependent type III ...

    African Journals Online (AJOL)

    user

    It breaks the stable behaviour of model and drives it to unstable state. Keywords: Food .... System (b) is proposed based on the assumption that in the absence of predator the prey satisfies the Hutchinson's equation. 2. A time-delay τ in the ...... By Descarte's rule of sign, the cubic equation (18d) has at least one positive root.

  1. Magnetic Helicity Estimations in Models and Observations of the Solar Magnetic Field. III. Twist Number Method

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Y. [School of Astronomy and Space Science and Key Laboratory of Modern Astronomy and Astrophysics in Ministry of Education, Nanjing University, Nanjing 210023 (China); Pariat, E.; Moraitis, K. [LESIA, Observatoire de Paris, PSL Research University, CNRS, Sorbonne Université, UPMC Univ. Paris 06, Univ. Paris Diderot, Sorbonne Paris Cité, F-92190 Meudon (France); Valori, G. [University College London, Mullard Space Science Laboratory, Holmbury St. Mary, Dorking, Surrey, RH5 6NT (United Kingdom); Anfinogentov, S. [Institute of Solar-Terrestrial Physics SB RAS 664033, Irkutsk, P.O. box 291, Lermontov Street, 126a (Russian Federation); Chen, F. [Max-Plank-Institut für Sonnensystemforschung, D-37077 Göttingen (Germany); Georgoulis, M. K. [Research Center for Astronomy and Applied Mathematics of the Academy of Athens, 4 Soranou Efesiou Street, 11527 Athens (Greece); Liu, Y. [W. W. Hansen Experimental Physics Laboratory, Stanford University, Stanford, CA 94305 (United States); Thalmann, J. K. [Institute of Physics, Univeristy of Graz, Universitätsplatz 5/II, A-8010 Graz (Austria); Yang, S., E-mail: guoyang@nju.edu.cn [Key Laboratory of Solar Activity, National Astronomical Observatories, Chinese Academy of Sciences, Beijing 100012 (China)

    2017-05-01

    We study the writhe, twist, and magnetic helicity of different magnetic flux ropes, based on models of the solar coronal magnetic field structure. These include an analytical force-free Titov–Démoulin equilibrium solution, non-force-free magnetohydrodynamic simulations, and nonlinear force-free magnetic field models. The geometrical boundary of the magnetic flux rope is determined by the quasi-separatrix layer and the bottom surface, and the axis curve of the flux rope is determined by its overall orientation. The twist is computed by the Berger–Prior formula, which is suitable for arbitrary geometry and both force-free and non-force-free models. The magnetic helicity is estimated by the twist multiplied by the square of the axial magnetic flux. We compare the obtained values with those derived by a finite volume helicity estimation method. We find that the magnetic helicity obtained with the twist method agrees with the helicity carried by the purely current-carrying part of the field within uncertainties for most test cases. It is also found that the current-carrying part of the model field is relatively significant at the very location of the magnetic flux rope. This qualitatively explains the agreement between the magnetic helicity computed by the twist method and the helicity contributed purely by the current-carrying magnetic field.

  2. Domain-Specific QSAR Models for Identifying Potential Estrogenic Activity of Phenols (FutureTox III)

    Science.gov (United States)

    Computational tools can be used for efficient evaluation of untested chemicals for their ability to disrupt the endocrine system. We have employed previously developed global QSAR models that were trained and validated on the ToxCast/Tox21 ER assay data for virtual screening of a...

  3. PIO I-II tendencies case study. Part 1. Mathematical modeling

    Directory of Open Access Journals (Sweden)

    Adrian TOADER

    2010-03-01

    Full Text Available In the paper, a study is performed from the perspective of giving a method to reduce the conservatism of the well known PIO (Pilot-Induced Oscillation criteria in predicting the susceptibility of an aircraft to this very harmful phenomenon. There are three interacting components of a PIO – the pilot, the vehicle, and the trigger (in fact, the hazard. The study, conceived in two parts, aims to underline the importance of human pilot model involved in analysis. In this first part, it is shown, following classical sources, how the LQG theory of control and estimation is used to obtain a complex model of human pilot. The approach is based on the argument, experimentally proved, that the human behaves “optimally” in some sense, subject to his inherent psychophysical limitations. The validation of such model is accomplished based on the experimental model of a VTOL-type aircraft. Then, the procedure of inserting typical saturation nonlinearities in the open loop transfer function is presented. A second part of the paper will illustrate PIO tendencies evaluation by means of a grapho-analytic method.

  4. On Witnessed Models in Fuzzy Logic III - Witnessed Gödel Logics

    Czech Academy of Sciences Publication Activity Database

    Hájek, Petr

    2010-01-01

    Roč. 56, č. 2 (2010), s. 171-174 ISSN 0942-5616 R&D Projects: GA MŠk(CZ) 1M0545 Institutional research plan: CEZ:AV0Z10300504 Keywords : mathematical fuzzy logic * Gödel logic * witnessed models * arithmetical complexity Subject RIV: BA - General Mathematics Impact factor: 0.361, year: 2010

  5. Modeling optical and UV polarization of AGNs. III. From uniform-density to clumpy regions

    Science.gov (United States)

    Marin, F.; Goosmann, R. W.; Gaskell, C. M.

    2015-05-01

    Context. A growing body of evidence suggests that some, if not all, scattering regions of active galactic nuclei (AGNs) are clumpy. The inner AGN components cannot be spatially resolved with current instruments and must be studied by numerical simulations of observed spectroscopy and polarization data. Aims: We run radiative transfer models in the optical/UV for a variety of AGN reprocessing regions with different distributions of clumpy scattering media. We obtain geometry-sensitive polarization spectra and images to improve our previous AGN models and their comparison with the observations. Methods: We use the latest public version 1.2 of the Monte Carlo code stokes presented in the first two papers of this series to model AGN reprocessing regions of increasing morphological complexity. We replace previously uniform-density media with up to thousands of constant-density clumps. We couple a continuum source to fragmented equatorial scattering regions, polar outflows, and toroidal obscuring dust regions and investigate a wide range of geometries. We also consider different levels of fragmentation in each scattering region to evaluate the importance of fragmentation for the net polarization of the AGN. Results: In comparison with uniform-density models, equatorial distributions of gas and dust clouds result in grayer spectra and show a decrease in the net polarization percentage at all lines of sight. The resulting polarization position angle depends on the morphology of the clumpy structure, with extended tori favoring parallel polarization while compact tori produce orthogonal polarization position angles. In the case of polar scattering regions, fragmentation increases the net polarization unless the cloud filling factor is small. A complete AGN model constructed from the individual, fragmented regions can produce low polarization percentages (<2%), with a parallel polarization angle for observer inclinations up to 70° for a torus half opening angle of 60°. For

  6. Dispersion of a Passive Scalar Fluctuating Plume in a Turbulent Boundary Layer. Part III: Stochastic Modelling

    Science.gov (United States)

    Marro, Massimo; Salizzoni, Pietro; Soulhac, Lionel; Cassiani, Massimo

    2018-01-01

    We analyze the reliability of the Lagrangian stochastic micromixing method in predicting higher-order statistics of the passive scalar concentration induced by an elevated source (of varying diameter) placed in a turbulent boundary layer. To that purpose we analyze two different modelling approaches by testing their results against the wind-tunnel measurements discussed in Part I (Nironi et al., Boundary-Layer Meteorology, 2015, Vol. 156, 415-446). The first is a probability density function (PDF) micromixing model that simulates the effects of the molecular diffusivity on the concentration fluctuations by taking into account the background particles. The second is a new model, named VPΓ, conceived in order to minimize the computational costs. This is based on the volumetric particle approach providing estimates of the first two concentration moments with no need for the simulation of the background particles. In this second approach, higher-order moments are computed based on the estimates of these two moments and under the assumption that the concentration PDF is a Gamma distribution. The comparisons concern the spatial distribution of the first four moments of the concentration and the evolution of the PDF along the plume centreline. The novelty of this work is twofold: (i) we perform a systematic comparison of the results of micro-mixing Lagrangian models against experiments providing profiles of the first four moments of the concentration within an inhomogeneous and anisotropic turbulent flow, and (ii) we show the reliability of the VPΓ model as an operational tool for the prediction of the PDF of the concentration.

  7. Thermo-hydro-mechanical modelling of buffer, synthesis report

    International Nuclear Information System (INIS)

    Toprak, E.; Mokni, N.; Olivella, S.; Pintado, X.

    2013-08-01

    This study addresses analyses of coupled thermo-hydro-mechanical (THM) processes in a scheme considered for the spent nuclear fuel repository in Olkiluoto (Finland). The finite element code CODE B RIGHT is used to perform modelling calculations. The objective of the THM modelling was to study some fundamental design parameters. The time required to reach full saturation, the maximum temperature reached in the canister, the deformations in the buffer-backfill interface, the stress-deformation balance between the buffer and the backfill, the swelling pressure developed and the homogenization process development are critical variables. Because of the complexity of the THM processes developed, only a single deposition hole has been modelled with realistic boundary conditions which take into account the entire repository. A thermal calculation has been performed to adopt appropriate boundary conditions for a reduced domain. The modelling has been done under axisymmetric conditions. As a material model for the buffer bentonite and backfill soil, the Barcelona Basic Model (BBM) has been used. Simulation of laboratory tests conducted at B and Tech under supervision of Posiva has been carried out in order to determine the fundamental mechanical parameters for modelling the behaviour of MX-80 bentonite using the BBM model. The modelling process of the buffer-backfill interface is an essential part of tunnel backfill design. The calculations will aim to determine deformations in this intersection, the behaviour of which is important for the buffer swelling. The homogenization process is a key issue as well. Porosity evolution during the saturation process is evaluated in order to check if the final saturated density accomplishes the homogenization requirements. This report also describes the effect of the existence of an air-filled gap located between the canister and the bentonite block rings in thermo-hydro-mechanical behaviour of the future spent nuclear fuel repository in

  8. MATHEMATICAL AND COMPUTATIONAL MODELLING OF RIBOSOMAL MOVEMENT AND PROTEIN SYNTHESIS: AN OVERVIEW

    Directory of Open Access Journals (Sweden)

    Tobias von der Haar

    2012-04-01

    Full Text Available Translation or protein synthesis consists of a complex system of chemical reactions, which ultimately result in decoding of the mRNA and the production of a protein. The complexity of this reaction system makes it difficult to quantitatively connect its input parameters (such as translation factor or ribosome concentrations, codon composition of the mRNA, or energy availability to output parameters (such as protein synthesis rates or ribosome densities on mRNAs. Mathematical and computational models of translation have now been used for nearly five decades to investigate translation, and to shed light on the relationship between the different reactions in the system. This review gives an overview over the principal approaches used in the modelling efforts, and summarises some of the major findings that were made.

  9. Computational fluid dynamic modeling of the flame spray pyrolysis process for silica nanopowder synthesis

    International Nuclear Information System (INIS)

    Olivas-Martinez, Miguel; Sohn, Hong Yong; Jang, Hee Dong; Rhee, Kang-In

    2015-01-01

    A computational fluid dynamic model that couples the fluid dynamics with various processes involving precursor droplets and product particles during the flame spray pyrolysis (FSP) synthesis of silica nanopowder from volatile precursors is presented. The synthesis of silica nanopowder from tetraethylorthosilicate and tetramethylorthosilicate in bench- and pilot-scale FSP reactors, with the ultimate purpose of industrial-scale production, was simulated. The transport and evaporation of liquid droplets are simulated from the Lagrangian viewpoint. The quadrature method of moments is used to solve the population balance equation for particles undergoing homogeneous nucleation and Brownian collision. The nucleation rate is computed based on the rates of thermal decomposition and oxidation of the precursor with no adjustable parameters. The computed results show that the model is capable of reproducing the magnitude as well as the variations of the average particle diameter with different experimental conditions using a single value of the collision efficiency factor α for a given reactor size

  10. Subtask 2.4 - Integration and Synthesis in Climate Change Predictive Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Jaroslav Solc

    2009-06-01

    The Energy & Environmental Research Center (EERC) completed a brief evaluation of the existing status of predictive modeling to assess options for integration of our previous paleohydrologic reconstructions and their synthesis with current global climate scenarios. Results of our research indicate that short-term data series available from modern instrumental records are not sufficient to reconstruct past hydrologic events or predict future ones. On the contrary, reconstruction of paleoclimate phenomena provided credible information on past climate cycles and confirmed their integration in the context of regional climate history is possible. Similarly to ice cores and other paleo proxies, acquired data represent an objective, credible tool for model calibration and validation of currently observed trends. It remains a subject of future research whether further refinement of our results and synthesis with regional and global climate observations could contribute to improvement and credibility of climate predictions on a regional and global scale.

  11. Eluding the Physical Constraints in a Nonlinear Interaction Sound Synthesis Model for Gesture Guidance

    Directory of Open Access Journals (Sweden)

    Etienne Thoret

    2016-06-01

    Full Text Available In this paper, a flexible control strategy for a synthesis model dedicated to nonlinear friction phenomena is proposed. This model enables to synthesize different types of sound sources, such as creaky doors, singing glasses, squeaking wet plates or bowed strings. Based on the perceptual stance that a sound is perceived as the result of an action on an object we propose a genuine source/filter synthesis approach that enables to elude physical constraints induced by the coupling between the interacting objects. This approach makes it possible to independently control and freely combine the action and the object. Different implementations and applications related to computer animation, gesture learning for rehabilitation and expert gestures are presented at the end of this paper.

  12. Pharmacokinetic Modeling of Manganese III. Physiological Approaches Accounting for Background and Tracer Kinetics

    Energy Technology Data Exchange (ETDEWEB)

    Teeguarden, Justin G.; Gearhart, Jeffrey; Clewell, III, H. J.; Covington, Tammie R.; Nong, Andy; Anderson, Melvin E.

    2007-01-01

    Manganese (Mn) is an essential nutrient. Mn deficiency is associated with altered lipid (Kawano et al. 1987) and carbohydrate metabolism (Baly et al. 1984; Baly et al. 1985), abnormal skeletal cartilage development (Keen et al. 2000), decreased reproductive capacity, and brain dysfunction. Occupational and accidental inhalation exposures to aerosols containing high concentrations of Mn produce neurological symptoms with Parkinson-like characteristics in workers. At present, there is also concern about use of the manganese-containing compound, methylcyclopentadienyl manganese tricarbonyl (MMT), in unleaded gasoline as an octane enhancer. Combustion of MMT produces aerosols containing a mixture of manganese salts (Lynam et al. 1999). These Mn particulates may be inhaled at low concentrations by the general public in areas using MMT. Risk assessments for essential elements need to acknowledge that risks occur with either excesses or deficiencies and the presence of significant amounts of these nutrients in the body even in the absence of any exogenous exposures. With Mn there is an added complication, i.e., the primary risk is associated with inhalation while Mn is an essential dietary nutrient. Exposure standards for inhaled Mn will need to consider the substantial background uptake from normal ingestion. Andersen et al. (1999) suggested a generic approach for essential nutrient risk assessment. An acceptable exposure limit could be based on some ‘tolerable’ change in tissue concentration in normal and exposed individuals, i.e., a change somewhere from 10 to 25 % of the individual variation in tissue concentration seen in a large human population. A reliable multi-route, multi-species pharmacokinetic model would be necessary for the implementation of this type of dosimetry-based risk assessment approach for Mn. Physiologically-based pharmacokinetic (PBPK) models for various xenobiotics have proven valuable in contributing to a variety of chemical specific risk

  13. Circumplex model of marital and family systems: III. Empirical evaluation with families.

    Science.gov (United States)

    Russell, C S

    1979-03-01

    This study was designed to test the circumplex model of family systems that hypothesizes moderate family cohesion and moderate adaptability to be more functional than either extreme. Thirty-one Catholic family triads with daughters ranging in age from 14 to 17 years participated in a structured family interaction game (SIMFAM) and filled out questionnaires that measured the variables of cohesion and adaptability and the facilitative variables of support and creativity. All families were considered normal but were subdivided into those that had more and less difficulty with this adolescent. Analysis of the data yielded considerable support for the circumplex model. High family functioning was associated with moderate family cohesion and adaptability, and low family functioning had extreme scores on these dimensions. As predicted, high family support and creativity were also related to high family functioning. Implications of these findings for family therapy are discussed.

  14. Application of Model-Checking Technology to Controller Synthesis

    DEFF Research Database (Denmark)

    David, Alexandre; Grunnet, Jacob Deleuran; Jessen, Jan Jacob

    2011-01-01

    In this paper we present two frameworks that have been implemented to link traditional model-checking techniques to the domain of control. The techniques are based on solving a timed game and using the resulting solution (a strategy) as a controller. The obtained discrete controller must fit with...

  15. Synthesis and Analytical Centrifugation of Magnetic Model Colloids

    NARCIS (Netherlands)

    Luigjes, B.

    2012-01-01

    This thesis is a study of the preparation and thermodynamic properties of magnetic colloids. First, two types of magnetic model colloids are investigated: composite colloids and single-domain nanoparticles. Thermodynamics of magnetic colloids is studied using analytical centrifugation, including a

  16. A MnII6MnIII6 single-strand molecular wheel with a reuleaux triangular topology: synthesis, structure, magnetism, and DFT studies.

    Science.gov (United States)

    Zartilas, Sotiris; Papatriantafyllopoulou, Constantina; Stamatatos, Theocharis C; Nastopoulos, Vassilios; Cremades, Eduard; Ruiz, Eliseo; Christou, George; Lampropoulos, Christos; Tasiopoulos, Anastasios J

    2013-10-21

    The use of the anion of 3-methyl-1,3,5-pentanetriol (mpt(3-)) in manganese carboxylate chemistry has afforded the new Mn(II/III)12 cluster [Mn(II)6Mn(III)6(mpt)6(CH3CO2)12(py)6]·3CH3CN (1·3CH3CN). Complex 1 was isolated in moderate yield by the reaction of Mn(CH3CO2)2·4H2O and H3mpt in a 2.6:1 molar ratio in a solvent mixture of acetonitrile and pyridine. The structure of 1 consists of alternating [Mn(II)2(CH3CO2)3(py)](+) and [Mn(III)2(μ-OR)2(CH3CO2)(py)](3+) dimeric units (three of each dimer), linked at each end by two alkoxo and one acetate bridges; the mpt(3-) ligands adopt the η(2):η(2):η(2):μ4 coordination mode. The overall metal topology of this new Mn12 wheel resembles a guitar plectrum, or a Reuleaux triangle. Complex 1 displays an unprecedented structural topology, being the first example of a Mn(II)6Mn(III)6 wheel constructed from alternating homovalent dimers and the only known Mn12 loop with the trigonal symmetry of a Reuleaux triangle (all other reported loops were ellipsoids). Variable-temperature, solid-state direct- and alternating-current magnetization studies were carried out on complex 1, revealing the presence of antiferromagnetic exchange interactions between the metal ions in the molecule, which lead to a spin ground-state value S = 0; the exchange coupling parameters J were calculated using density functional theory employing a hybrid B3LYP functional.

  17. Synthesis, physicochemical characterization, DFT calculation and biological activities of Fe(III) and Co(II)-omeprazole complexes. Potential application in the Helicobacter pylori eradication

    Science.gov (United States)

    Russo, Marcos G.; Vega Hissi, Esteban G.; Rizzi, Alberto C.; Brondino, Carlos D.; Salinas Ibañez, Ángel G.; Vega, Alba E.; Silva, Humberto J.; Mercader, Roberto; Narda, Griselda E.

    2014-03-01

    The reaction between the antiulcer agent omeprazole (OMZ) with Fe(III) and Co(II) ions was studied, observing a high ability to form metal complexes. The isolated microcrystalline solid complexes were characterized by elemental analysis, X-ray powder diffraction (XRPD), Scanning Electron Microscopy (SEM), magnetic measurements, thermal study, FTIR, UV-Visible, Mössbauer, electronic paramagnetic resonance (EPR), and DFT calculations. The metal-ligand ratio for both complexes was 1:2 determined by elemental and thermal analysis. FTIR spectroscopy showed that OMZ acts as a neutral bidentate ligand through the pyridinic nitrogen of the benzimidazole ring and the oxygen atom of the sulfoxide group, forming a five-membered ring chelate. Electronic, Mössbauer, and EPR spectra together with magnetic measurements indicate a distorted octahedral geometry around the metal ions, where the coordination sphere is completed by two water molecules. SEM and XRPD were used to characterize the morphology and the crystal nature of the complexes. The most favorable conformation for the Fe(III)-OMZ and Co(II)-OMZ complexes was obtained by DFT calculations by using B3LYP/6-31G(d)&LanL2DZ//B3LYP/3-21G(d)&LanL2DZ basis set. Studies of solubility along with the antibacterial activity against Helicobacter pylori for OMZ and its Co(II) and Fe(III) complexes are also reported. Free OMZ and both metal complexes showed antibacterial activity against H. pylori. Co(II)-OMZ presented a minimal inhibitory concentration ˜32 times lower than that of OMZ and ˜65 lower than Fe(III)-OMZ, revealing its promising potential use for the treatment of gastric pathologies associated with the Gram negative bacteria. The morphological changes observed in the cell membrane of the bacteria after the incubation with the metal-complexes were also analyzed by SEM microscopy. The antimicrobial activity of the complexes was proved by the viability test.

  18. Synthesis and Modelling of Gold Nanostars with Tunable Morphology and Extinction Spectrum

    OpenAIRE

    Trigari, Silvana; Rindi, Alessio; Margheri, Giancarlo; Sottini, Stefano; Dellepiane, Giovanna; Giorgetti, Emilia

    2011-01-01

    We present a simple seed-less synthesis procedure to fabricate stable gold nanostars (AuNSs) with tunable extinction properties from the visible up to 1800 nm, depending on the average values of core size and branch length. The experimental results are compared with data from Finite Elements Method computations by using an approximated model of the fabricated branched systems. The theoretical computations highlight the existence of hot spots located on the tips of the nanostars even up to 180...

  19. Robustness in Escherichia coli Glutamate and Glutamine Synthesis Studied by a Kinetic Model

    OpenAIRE

    Lodeiro, Aníbal; Melgarejo, Augusto

    2008-01-01

    Metabolic control of glutamine and glutamate synthesis from ammonia and oxoglutarate in Escherichia coli is tight and complex. In this work, the role of glutamine synthetase (GS) and glutamate dehydrogenase (GDH) regulation in this control was studied. Both enzymes form a linear pathway, which can also have a cyclic topology if glutamate–oxoglutarate amino transferase (GOGAT) activity is included. We modelled the metabolic pathways in the linear or cyclic topologies using a coupled nonlinear...

  20. Mathematical Modeling Applied Transesterification Reaction Product of Synthesis from Animal Fats and Vegetable Oil

    OpenAIRE

    Letícia Thaís Chendynski; Universidade Estadual de Londrina; Karina G. Angilelli; Universidade Estadual de Londrina; Bruna A. D. Ferreira; Unversidade Esadual de Londrina; Dionisio Borsato; Universidade Estadual de Londrina

    2009-01-01

    The high availability and low cost of animal fat have promoted industrial interest as a partial substitute for soybean oil for transesterification reaction product of synthesis, to reduce costs and maximize profits. This study aimed to apply experimental design for biodiesel production from a mixture of soybean oil, poultry fat, beef tallow and pork lard in order to obtain predictive equations to model the transesterification reaction yield, cloud point, pour point and oxidative stability, wi...

  1. Model-based synthesis of locally contingent responses to global market signals

    Science.gov (United States)

    Magliocca, N. R.

    2015-12-01

    Rural livelihoods and the land systems on which they depend are increasingly influenced by distant markets through economic globalization. Place-based analyses of land and livelihood system sustainability must then consider both proximate and distant influences on local decision-making. Thus, advancing land change theory in the context of economic globalization calls for a systematic understanding of the general processes as well as local contingencies shaping local responses to global signals. Synthesis of insights from place-based case studies of land and livelihood change is a path forward for developing such systematic knowledge. This paper introduces a model-based synthesis approach to investigating the influence of local socio-environmental and agent-level factors in mediating land-use and livelihood responses to changing global market signals. A generalized agent-based modeling framework is applied to six case-study sites that differ in environmental conditions, market access and influence, and livelihood settings. The largest modeled land conversions and livelihood transitions to market-oriented production occurred in sties with relatively productive agricultural land and/or with limited livelihood options. Experimental shifts in the distributions of agents' risk tolerances generally acted to attenuate or amplify responses to changes in global market signals. Importantly, however, responses of agents at different points in the risk tolerance distribution varied widely, with the wealth gap growing wider between agents with higher or lower risk tolerance. These results demonstrate model-based synthesis is a promising approach to overcome many of the challenges of current synthesis methods in land change science, and to identify generalized as well as locally contingent responses to global market signals.

  2. Síntese, caracterização e estudo das propriedades de um novo complexo mononuclear contendo quercetina e íon Ga(III Synthesis, characterization and study of the properties of a new mononuclear quercetin complex containing Ga(III ions

    Directory of Open Access Journals (Sweden)

    Vanessa do Nascimento Simões

    2013-01-01

    Full Text Available Flavonoids are one of the most important compound groups applied as medicine given their antioxidant properties, but several intrinsic properties can be improved through structural modifications to their molecules. Here, the synthesis and characterization of a new gallium (III complex with quercetin is described. Electrochemical properties, as well as antioxidant and cytotoxic activities, were investigated and compared to the free flavonoid molecule. The mononuclear complex obtained, [Ga(C15H9O73].2H2O.2CH3OH.CH3CH2OH, seems more active as a DPPH radical scavenger given its lower oxidation potential compared to quercetin. The new complex cytotoxic responses have shown to be more effective than those of the free flavonoid and of lapachol used as a control.

  3. Preserving charge and oxidation state of Au(III) ions in an agent-functionalized nanocrystal model system.

    Science.gov (United States)

    Müllegger, Stefan; Schöfberger, Wolfgang; Rashidi, Mohammad; Lengauer, Thomas; Klappenberger, Florian; Diller, Katharina; Kara, Kamuran; Barth, Johannes V; Rauls, Eva; Schmidt, Wolf Gero; Koch, Reinhold

    2011-08-23

    Supporting functional molecules on crystal facets is an established technique in nanotechnology. To preserve the original activity of ionic metallorganic agents on a supporting template, conservation of the charge and oxidation state of the active center is indispensable. We present a model system of a metallorganic agent that, indeed, fulfills this design criterion on a technologically relevant metal support with potential impact on Au(III)-porphyrin-functionalized nanoparticles for an improved anticancer-drug delivery. Employing scanning tunneling microscopy and -spectroscopy in combination with photoemission spectroscopy, we clarify at the single-molecule level the underlying mechanisms of this exceptional adsorption mode. It is based on the balance between a high-energy oxidation state and an electrostatic screening-response of the surface (image charge). Modeling with first principles methods reveals submolecular details of the metal-ligand bonding interaction and completes the study by providing an illustrative electrostatic model relevant for ionic metalorganic agent molecules, in general. © 2011 American Chemical Society

  4. Deep in situ dry-etch monitoring of III-V multilayer structures using laser reflectometry and reflectivity modeling

    CERN Document Server

    Moussa, H; Meriadec, C; Manin, L; Sagnes, I; Raj, R

    2002-01-01

    Deep reactive ion etching of III-V multilayer structures is an important issue for long wavelength vertical cavity surface emitting laser (VCSELs) where full laser structures are usually very thick. Test etchings were performed on GaAs/Al sub x Ga sub 1 sub - sub x As Bragg mirror structures and monitored using laser reflectometry at 651.4 nm. In order to perform very deep etching, up to 9 mu m, we designed and fabricated a special two-level mask made up of a thick nitride layer and a thin nickel layer. The etching rate is a complex function of many parameters and may change from run to run for similar structures. Therefore, it is important to have a method to control accurately the process in situ by continuously matching, experimental curves with the results of the reflectivity modeling. Here, we present a model, based on the Abeles matrix method, of the normal incidence reflectivity of a multilayer stack as a function of etch depth. Comparison between the model and the observed reflectivity variation durin...

  5. Synthesis, structure, and electrochemistry and magnetic properties of a novel 1D homochiral MnIII(5-Brsalen) coordination polymer with left-handed helical character

    Science.gov (United States)

    Dong, Dapeng; Yu, Naisen; Zhao, Haiyan; Liu, Dedi; Liu, Jia; Li, Zhenghua; Liu, Dongping

    2016-01-01

    A novel homochiral manganese (III) Mn(5-Brsalen) coordination polymer with left-handed helical character by spontaneous resolution on crystallization by using Mn(5-Brsalen) and 4,4-bipyridine, [MnIII(5-Brsalen)(4,4-bipy)]·ClO4·CH3OH (1) (4,4-bipy = 4,4-bipyridine) has been synthesized and structurally characterized by X-ray single-crystal diffraction, elemental analysis and infrared spectroscopy. In compound 1, each manganese(III) anion is six-coordinate octahedral being bonded to four atoms of 5-Brsalen ligand in an equatorial plane and two nitrogen atoms from a 4,4-bipyridine ligand in axial positions. The structure of compound 1 can be described a supramolecular 2D-like structure which was formed by the intermolecular π-stacking interactions between the neighboring chains of the aromatic rings of 4,4-bipyridine and 5-Brsalen molecules. UV-vis absorption spectrum, electrochemistry and magnetic properties of the compound 1 have also been studied.

  6. Synthesis, characterization, cytotoxic and antitubercular activities of new gold(I) and gold(III) complexes containing ligands derived from carbohydrates.

    Science.gov (United States)

    Chaves, Joana Darc Souza; Damasceno, Jaqueline Lopes; Paula, Marcela Cristina Ferreira; de Oliveira, Pollyanna Francielli; Azevedo, Gustavo Chevitarese; Matos, Renato Camargo; Lourenço, Maria Cristina S; Tavares, Denise Crispim; Silva, Heveline; Fontes, Ana Paula Soares; de Almeida, Mauro Vieira

    2015-10-01

    Novel gold(I) and gold(III) complexes containing derivatives of D-galactose, D-ribose and D-glucono-1,5-lactone as ligands were synthesized and characterized by IR, (1)H, and (13)C NMR, high resolution mass spectra and cyclic voltammetry. The compounds were evaluated in vitro for their cytotoxicity against three types of tumor cells: cervical carcinoma (HeLa) breast adenocarcinoma (MCF-7) and glioblastoma (MO59J) and one non-tumor cell line: human lung fibroblasts (GM07492A). Their antitubercular activity was evaluated as well expressed as the minimum inhibitory concentration (MIC90) in μg/mL. In general, the gold(I) complexes were more active than gold(III) complexes, for example, the gold(I) complex (1) was about 8.8 times and 7.6 times more cytotoxic than gold(III) complex (8) in MO59J and MCF-7 cells, respectively. Ribose and alkyl phosphine derivative complexes were more active than galactose and aryl phosphine complexes. The presence of a thiazolidine ring did not improve the cytotoxicity. The study of the cytotoxic activity revealed effective antitumor activities for the gold(I) complexes, being more active than cisplatin in all the tested tumor cell lines. Gold(I) compounds (1), (2), (3), (4) and (6) exhibited relevant antitubercular activity even when compared with first line drugs such as rifampicin.

  7. Synthesis and magnetic properties of copper(II)-lanthanide(III) heterobinuclear complexes with N,N'-bis[3-(dimethylamino)propyl]oxamido as ligand

    International Nuclear Information System (INIS)

    Li, Y.-T.; Wu, Q.-M.; Yan, C.-W.; Zhu, C.-Y.

    2004-01-01

    Nine new μ-oxamido-bridged copper(II)-lanthanide(III) heterobinuclear complexes, described by the overall formula Cu(dmoxpn)Ln(NO 2 phen) 2 (NO 3 ) 3 (Ln=La, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er), where dmoxpn denotes N,N'-bis[3-(dimethylamino)propyl]oxamido dianions and NO 2 phen represents 5-nitro-1,10-phenanthroline, have been synthesized and characterized by the elemental analyses, molar conductivity measurements and spectroscopic (IR, UV, ESR) studies. The complex Cu(dmoxpn)Gd(NO 2 phen) 2 (NO 3 ) 3 was further characterized by variable-temperature magnetic susceptibility (4.2∼300K) measurements and the magnetic data have also been used to deduce the indicated heterobinuclear structure. The results derived from least-squares fit of the experimental data have confirmed that the adjacent copper(II) and gadolinium(III) ions through the oxamido-bridge in the complex are ferromagnetically coupled with the exchange integral J(Cu-Gd)=+7.8cm-1. A plausible mechanism for the ferromagnetic coupling between gadolinium(III) and copper(II) is discussed

  8. Inhibiting corticosterone synthesis during fear memory formation exacerbates cued fear extinction memory deficits within the single prolonged stress model.

    Science.gov (United States)

    Keller, Samantha M; Schreiber, William B; Stanfield, Briana R; Knox, Dayan

    2015-01-01

    Using the single prolonged stress (SPS) animal model of post-traumatic stress disorder (PTSD), previous studies suggest that enhanced glucocorticoid receptor (GR) expression leads to cued fear extinction retention deficits. However, it is unknown how the endogenous ligand of GRs, corticosterone (CORT), may contribute to extinction retention deficits in the SPS model. Given that CORT synthesis during fear learning is critical for fear memory consolidation and SPS enhances GR expression, CORT synthesis during fear memory formation could strengthen fear memory in SPS rats by enhancing GR activation during fear learning. In turn, this could lead to cued fear extinction retention deficits. We tested the hypothesis that CORT synthesis during fear learning leads to cued fear extinction retention deficits in SPS rats by administering the CORT synthesis inhibitor metyrapone to SPS and control rats prior to fear conditioning, and observed the effect this had on extinction memory. Inhibiting CORT synthesis during fear memory formation in control rats tended to decrease cued freezing, though this effect never reached statistical significance. Contrary to our hypothesis, inhibiting CORT synthesis during fear memory formation disrupted extinction retention in SPS rats. This finding suggests that even though SPS exposure leads to cued fear extinction memory deficits, CORT synthesis during fear memory formation enhances extinction retention in SPS rats. This suggests that stress-induced CORT synthesis in previously stressed rats can be beneficial. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Validation of Align Technology's Treat III digital model superimposition tool and its case application.

    Science.gov (United States)

    Miller, R J; Kuo, E; Choi, W

    2003-01-01

    An assessment of the efficacy and accuracy of three-dimensional computer-based predictive orthodontic systems requires that new methods of treatment analysis be developed and validated. Invisalign is a digitally fabricated, removable orthodontic appliance that has been commercially available since 1999. It is made up of two main components: 1) computerized graphical images of a patient's teeth moving through a series of stages from initial to final position; 2) pressure formed clear plastic appliances made from stereolithography models of the images in the first component. The manufacturer of Invisalign (Align Technology, Inc.) has created a software tool that can be used to superimpose digital models to evaluate treatment outcomes in three dimensions. Using this software, research was conducted to determine if a single operator could repeatedly superimpose two identical digital models using 12 selected points from the palatal rugae over 10 trials. The tool was then applied to one subject's orthodontic treatment. EXPERIMENT VARIABLES: The output from this tool includes rotations, translations and morphological changes. For this study, translations and rotations were chosen. The results showed that the digital superimposition was reproducible, and that after multiple trials, the superimposition error decreased. The average error in x, y, z, Rx, Ry and Rz after 10 trials was determined to approach approximately 0.2 mm in translation and less than 1 degree in rotation, with a standard deviation of 0.15 mm and 0.7 mm, respectively. The treatment outcome from a single Invisalign-treated bicuspid extraction case was also evaluated tooth-by-tooth in x, y, z, Rx, Ry and Rz dimensions. Using the palate, as a stable reference seemed to work well and the evaluation of the single case showed that many, but not all, of the planned movements occurred.

  10. Modeling Contamination Migration on the Chandra X-Ray Observatory - III

    Science.gov (United States)

    O'Dell, Stephen L.; Swartz, Douglas A.; Tice, Neil W.; Plucinsky, Paul P.; Grant, Catherine E.; Marshall, Herman L.; Vikhlinin, Alexy A.; Tennant, Allyn F.; Dahmer, Matthew T.

    2015-01-01

    During its first 16 years of operation, the cold (about -60 C) optical blocking filter of the Advanced CCD Imaging Spectrometer (ACIS), aboard the Chandra X-ray Observatory, has accumulated a growing layer of molecular contamination that attenuates low-energy x rays. Over the past few years, the accumulation rate, spatial distribution, and composition have changed. This evolution has motivated further analysis of contamination migration within and near the ACIS cavity, in part to evaluate potential bake-out scenarios intended to reduce the level of contamination. Keywords: X-ray astronomy, CCDs, contamination, modeling and simulation, spacecraft operations

  11. Centrifugal Modelling of Soil Structures. Part III. The Stability of River Banks and Flood Embankments.

    Science.gov (United States)

    1978-10-01

    F .ET 1%0 %S FIG. 1 -1 ISOMETRIC VIEW OF THE FAILURE AT MONTZI LA 1973 (Torrey & Strohm, 1976) PRMTCM! LAND uNPUOTECTED LAND PEN...stainless angle fraise 10n deep, Plate 3.2, which was filled with two layers of sand: a layer of course sand 8a thick and an upper layer of fine sand...J11 3 r0l 00 La " 4.4.5 Two Dimensional Flood Embankment Test 2DF6 55.. Harsh Red model failed prematurely by an increase in self weight with no uplift

  12. Modeling Three-Terminal III-V/Si Tandem Solar Cells: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Warren, Emily L.; Deceglie, Michael G.; Stradins, Paul; Tamboli, Adele C.

    2017-06-27

    Three-terminal (3T) tandem cells fabricated by combining an interdigitated back contact (IBC) Si device with a wider bandgap top cell have the potential to provide a robust operating mechanism to efficiently capture the solar spectrum without the need to current match sub-cells or fabricate complicated metal interconnects between cells. Here we develop a two dimensional device physics model to study the behavior of IBC Si solar cells operated in a 3T configuration. We investigate how different cell designs impact device performance and discuss the analysis protocol used to understand and optimize power produced from a single junction, 3T device.

  13. Epidemic meningococcal disease: synthesis of a hypothetical immunoepidemiologic model.

    Science.gov (United States)

    Griffiss, J M

    1982-01-01

    A hypothetical model of the epidermic behavior of Neisseria meningitidis, based upon the induction of susceptibility to disseminated disease by circulating IgA, is presented. The model is based on the assumption that epidemic susceptibility is acquired as a result of induction of serum IgA by cross-reacting enteric bacteria, the priming organism. Co-colonization with the appropriate strain of N. meningitidis then may result in disseminated disease. Colonization by either bacterium in the absence of the other results in reinforcement of the commensal relationship. Slow, silent, fecal-oral transmission of the priming organism determines the time/space characteristics of an epidemic; interruption of fecal-oral transmission aborts it. Aerosol transmission of the meningococcus determines the magnitude of an epidemic. Independent, age-related acquisition of both capsular polysaccharide and lipopolysaccharide antibodies provides immunity in the absence of aberrantly high levels of co-specific serum IgA.

  14. Synthesis of Ce(III)-doped Fe{sub 3}O{sub 4} magnetic particles for efficient removal of antimony from aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Qi, Zenglu; Joshi, Tista Prasai [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Ruiping, E-mail: liuruiping@rcees.ac.cn [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Liu, Huijuan [University of Chinese Academy of Sciences, Beijing 100049 (China); State Key Laboratory of Environmental Aquatic Chemistry, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing, 100085 (China); Qu, Jiuhui [Key Laboratory of Drinking Water Science and Technology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085 (China); University of Chinese Academy of Sciences, Beijing 100049 (China)

    2017-05-05

    Highlights: • Doping of Ce into Fe{sub 3}O{sub 4} was achieved based on a facile solvothermal method. • After doping, the removal capacity was increased by 5 times for “Sb(V)” and 2 times for “Sb(III)”. • Decreasing pH improved adsorption of Sb(V) but decreased adsorption of Sb(III). • Antimony sorption mechanisms on Ce-doped Fe{sub 3}O{sub 4} were illustrated. - Abstract: Aqueous antimony (Sb) pollution from human activity is of great concern in drinking water due to its adverse health effect. Magnetic Fe{sub 3}O{sub 4} particles, with high separation ability from solution, have been considered as a low-cost Sb adsorbent for contaminants. However, the limited adsorption capacity has restricted its practical application. In this study, a solvothermal approach was developed for doping Ce(III) into Fe{sub 3}O{sub 4}, thereby increasing the adsorption efficacy for both Sb(III) and Sb(V). In contrast to un-doped Fe{sub 3}O{sub 4}, the adsorption capacity towards Sb(III) and Sb(V) in Ce-doped materials increased from 111.4 to 224.2 mg/g and from 37.2 to 188.1 mg/g at neutral pH, respectively. Based on the combined results of XPS, XRD, and FTIR, it confirmed that Ce atom successfully doped into the Fe{sub 3}O{sub 4} structure, resulting in the decreased particle size, increased the surface area, and isoelectric point. Furthermore, the vibrating sample magnetometer (VSM) results showed that the Ce doping process had some side effects on the primitive magnetic property, but remaining the high separation potential during water treatment. According to the high removal efficiency and magnetic property, the Ce-doped Fe{sub 3}O{sub 4} of great simplicity should be a promising adsorbent for aqueous Sb removal.

  15. A birdcage model for the Chinese meridian system: part III. Possible mechanism of magnetic therapy.

    Science.gov (United States)

    Yung, Kaung-Ti

    2005-01-01

    Based on the electromagnetic model of the transmission line for the channel and the birdcage resonator for the meridian network, we interpret two effects, seemingly incomprehensible in terms of current Western physiology, the lasting effect and the remote effect. For the lasting effect, acupuncture enhances the amplitude of the Qi standing wave, and this increased amplitude is retained and thus is able to sustain a gradual remodeling of the extracellular matrix in interstitial connective tissues, resulting in a lasting therapeutic effect. For the remote effect (acupuncture effect far from the site of needle insertion), our model puts the mechanism of magnetic therapy on an equal footing with that of acupuncture. It may not be a coincidence that accounts of investigators in both acupuncture and magnetotherapy about the depth of the effective site--along cleavage planes between muscles, or between muscle and bone or tendon--are in accord with that of the Huang Di Nei Jing about the course of channels: "they are embedded and travel between interstitial muscles, deep and invisible." A possible magnetic field generated outside the birdcage may be manipulated to produce local areas of higher temperature or very strong fields.

  16. Mass matrix ansatz and lepton flavor violation in the two-Higgs doublet model-III

    International Nuclear Information System (INIS)

    Diaz-Cruz, J.L.; Noriega-Papaqui, R.; Rosado, A.

    2004-01-01

    Predictive Higgs-boson-fermion couplings can be obtained when a specific texture for the fermion mass matrices is included in the general two-Higgs doublet model. We derive the form of these couplings in the charged lepton sector using a Hermitian mass matrix ansatz with four-texture zeros. The presence of unconstrained phases in the vertices φ i l i l j modifies the pattern of flavor-violating Higgs boson interactions. Bounds on the model parameters are obtained from present limits on rare lepton flavor-violating processes, which could be extended further by the search for the decay τ→μμμ and μ-e conversion at future experiments. The signal from Higgs boson decays φ i →τμ could be searched for at the CERN Large Hadron Collider, while e-μ transitions could produce a detectable signal at a future eμ collider, through the reaction e + μ - →h 0 →τ + τ -

  17. Regioselective aromatic substitution reactions of cyclometalated Ir(III) complexes: synthesis and photochemical properties of substituted Ir(III) complexes that exhibit blue, green, and red color luminescence emission.

    Science.gov (United States)

    Aoki, Shin; Matsuo, Yasuki; Ogura, Shiori; Ohwada, Hiroki; Hisamatsu, Yosuke; Moromizato, Shinsuke; Shiro, Motoo; Kitamura, Masanori

    2011-02-07

    In this manuscript, the regioselective halogenation, nitration, formylation, and acylation of Ir(tpy)(3) and Ir(ppy)(3) (tpy = 2-(4'-tolyl)pyridine and ppy = 2-phenylpyridine) and the subsequent conversions are described. During attempted bromination of the three methyl groups in fac-Ir(tpy)(3) using N-bromosuccinimide (NBS) and benzoyl peroxide (BPO), three protons at the 5'-position (p-position with respect to the C-Ir bond) of phenyl rings in tpy units were substituted by Br, as confirmed by (1)H NMR spectra, mass spectra, and X-ray crystal structure analysis. It is suggested that such substitution reactions of Ir complexes proceed via an ionic mechanism rather than a radical mechanism. UV-vis and luminescence spectra of the substituted Ir(III) complexes are reported. The introduction of electron-withdrawing groups such as CN and CHO groups at the 5'-position of tpy induces a blue shift of luminescence emission to about 480 nm, and the introduction of electron-donating groups such as an amino group results in a red shift to about 600 nm. A reversible change of emission for the 5'-amino derivative of Ir(tpy)(3), Ir(atpy)(3), between red and green occurs upon protonation and deprotonation.

  18. A model experiment to study sonic boom propagation through turbulence. Part III: validation of sonic boom propagation models.

    Science.gov (United States)

    Lipkens, Bart

    2002-01-01

    In previous papers, we have shown that model experiments are successful in simulating the propagation of sonic booms through the atmospheric turbulent boundary layer. The results from the model experiment, pressure wave forms of spark-produced N waves and turbulence characteristics of the plane jet, are used to test various sonic boom models for propagation through turbulence. Both wave form distortion models and rise time prediction models are tested. Pierce's model [A. D. Pierce, "Statistical theory of atmospheric turbulence effects on sonic boom rise times," J. Acoust. Soc. Am. 49, 906-924 (1971)] based on the wave front folding mechanism at a caustic yields an accurate prediction for the rise time of the mean wave form after propagation through the turbulence.

  19. Comparing rankings of selected TRI organic chemicals for two environments using a level III fugacity model and toxicity

    International Nuclear Information System (INIS)

    Edwards, F.G.; Egemen, E.; Nirmalakhandan, N.

    1998-01-01

    The Toxics Release Inventory, TRI (USEPA, 1995) is a comprehensive listing of chemicals, mass released, source of releases, and other related information for chemicals which are released into the environment in the US. These chemicals are then ranked according to the mass released as a indication of their environmental impact. Industries have been encouraged to adopt production methods to decrease the release of chemicals which are ranked highly in the TRI. Clearly, this ranking of the chemicals based upon the mass released fails to take into account very important environmental aspects. The first and most obvious aspect is the wide range of toxicity's of the chemicals released. Numerous researchers have proposed systems to rank chemicals according to their toxicity. The second aspect, which a mass released based ranking does not take into account, is the fate and transport of each chemical within the environment. Cohen and Ryan (1985) and Mackay and Paterson (1991) have proposed models to evaluate the fate and transport of chemicals released into the environment. Some authors have incorporated the mass released and toxicity with some fate and transport aspects to rank the impact of released chemicals. But, due to the complexities of modeling the environment, the lack of published data on properties of chemicals, and the lack of information on the speciation of chemicals in complex systems, modeling the fate and transport of toxic chemicals in the environment remains difficult. To provide an indication of the need to rank chemicals according to their environmental impact instead of the mass released, the authors have utilized a subset of 45 organic chemicals from the TRI, modeled the fate and transport of the chemicals using a Level III fugacity model, and compared those equilibrium concentrations with toxicity data to yield a hazard value for each chemical

  20. Two-loop renormalization in the standard model, part III. Renormalization equations and their solutions

    International Nuclear Information System (INIS)

    Actis, S.; Passarino, G.

    2006-12-01

    In part I and II of this series of papers all elements have been introduced to extend, to two loops, the set of renormalization procedures which are needed in describing the properties of a spontaneously broken gauge theory. In this paper, the final step is undertaken and finite renormalization is discussed. Two-loop renormalization equations are introduced and their solutions discussed within the context of the minimal standard model of fundamental interactions. These equations relate renormalized Lagrangian parameters (couplings and masses) to some input parameter set containing physical (pseudo-)observables. Complex poles for unstable gauge and Higgs bosons are used and a consistent setup is constructed for extending the predictivity of the theory from the Lep1 Z-boson scale (or the Lep2 WW scale) to regions of interest for LHC and ILC physics. (orig.)

  1. Two-loop renormalization in the standard model, part III. Renormalization equations and their solutions

    Energy Technology Data Exchange (ETDEWEB)

    Actis, S. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany); Passarino, G. [Torino Univ. (Italy). Dipt. di Fisica Teorica; INFN, Sezione di Torino (Italy)

    2006-12-15

    In part I and II of this series of papers all elements have been introduced to extend, to two loops, the set of renormalization procedures which are needed in describing the properties of a spontaneously broken gauge theory. In this paper, the final step is undertaken and finite renormalization is discussed. Two-loop renormalization equations are introduced and their solutions discussed within the context of the minimal standard model of fundamental interactions. These equations relate renormalized Lagrangian parameters (couplings and masses) to some input parameter set containing physical (pseudo-)observables. Complex poles for unstable gauge and Higgs bosons are used and a consistent setup is constructed for extending the predictivity of the theory from the Lep1 Z-boson scale (or the Lep2 WW scale) to regions of interest for LHC and ILC physics. (orig.)

  2. Chemical association in simple models of molecular and ionic fluids. III. The cavity function

    Science.gov (United States)

    Zhou, Yaoqi; Stell, George

    1992-01-01

    Exact equations which relate the cavity function to excess solvation free energies and equilibrium association constants are rederived by using a thermodynamic cycle. A zeroth-order approximation, derived previously by us as a simple interpolation scheme, is found to be very accurate if the associative bonding occurs on or near the surface of the repulsive core of the interaction potential. If the bonding radius is substantially less than the core radius, the approximation overestimates the association degree and the association constant. For binary association, the zeroth-order approximation is equivalent to the first-order thermodynamic perturbation theory (TPT) of Wertheim. For n-particle association, the combination of the zeroth-order approximation with a ``linear'' approximation (for n-particle distribution functions in terms of the two-particle function) yields the first-order TPT result. Using our exact equations to go beyond TPT, near-exact analytic results for binary hard-sphere association are obtained. Solvent effects on binary hard-sphere association and ionic association are also investigated. A new rule which generalizes Le Chatelier's principle is used to describe the three distinct forms of behaviors involving solvent effects that we find. The replacement of the dielectric-continuum solvent model by a dipolar hard-sphere model leads to improved agreement with an experimental observation. Finally, equation of state for an n-particle flexible linear-chain fluid is derived on the basis of a one-parameter approximation that interpolates between the generalized Kirkwood superposition approximation and the linear approximation. A value of the parameter that appears to be near optimal in the context of this application is obtained from comparison with computer-simulation data.

  3. Measurement and thermal modeling of sapphire substrate temperature at III-Nitride MOVPE conditions

    Science.gov (United States)

    Creighton, J. Randall; Coltrin, Michael E.; Figiel, Jeffrey J.

    2017-04-01

    Growth rates and alloy composition of AlGaN grown by MOVPE is often very temperature dependent due to the presence of gas-phase parasitic chemical processes. These processes make wafer temperature measurement highly important, but in fact such measurements are very difficult because of substrate transparency in the near-IR ( 900 nm) where conventional pyrometers detect radiation. The transparency problem can be solved by using a mid-IR pyrometer operating at a wavelength ( 7500 nm) where sapphire is opaque. We employ a mid-IR pyrometer to measure the sapphire wafer temperature and simultaneously a near-IR pyrometer to measure wafer pocket temperature, while varying reactor pressure in both a N2 and H2 ambient. Near 1300 °C, as the reactor pressure is lowered from 300 Torr to 10 Torr the wafer temperature drops dramatically, and the ΔT between the pocket and wafer increases from 20 °C to 250 °C. Without the mid-IR pyrometer the large wafer temperature change with pressure would not have been noted. In order to explain this behavior we have developed a quasi-2D thermal model that includes a proper accounting of the pressure-dependent thermal contact resistance, and also accounts for sapphire optical transmission. The model and experimental results demonstrate that at most growth conditions the majority of the heat is transported from the wafer pocket to the wafer via gas conduction, in the free molecular flow limit. In this limit gas conductivity is independent of gap size but first order in pressure, and can quantitatively explain results from 20 to 300 Torr. Further analysis yields a measure of the thermal accommodation coefficients; α(H2) =0.23, α(N2) =0.50, which are in the range typically measured.

  4. Intelligent control of HVAC systems. Part I: Modeling and synthesis

    Directory of Open Access Journals (Sweden)

    Adrian TOADER

    2013-03-01

    Full Text Available This is the first part of a work on intelligent type control of Heating, Ventilating and Air-Conditioning (HVAC systems. The study is performed from the perspective of giving a unitary control method to ensure high energy efficiency and air quality improving. To illustrate the proposed HVAC control technique, in this first part it is considered as benchmark problem a single thermal space HVAC system. The construction of the mathematical model is performed only with a view to obtain a framework of HVAC intelligent control validation by numerical simulations. The latter will be reported in a second part of the study.

  5. Multimodal Mn-doped I-III-VI quantum dots for near infrared fluorescence and magnetic resonance imaging: from synthesis to in vivo application

    Science.gov (United States)

    Sitbon, Gary; Bouccara, Sophie; Tasso, Mariana; Francois, Aurélie; Bezdetnaya, Lina; Marchal, Frédéric; Beaumont, Marine; Pons, Thomas

    2014-07-01

    The development of sensitive multimodal contrast agents is a key issue to provide better global, multi-scale images for diagnostic or therapeutic purposes. Here we present the synthesis of Zn-Cu-In-(S, Se)/Zn1-xMnxS core-shell quantum dots (QDs) that can be used as markers for both near-infrared fluorescence imaging and magnetic resonance imaging (MRI). We first present the synthesis of Zn-Cu-In-(S, Se) cores coated with a thick ZnS shell doped with various proportions of Mn. Their emission wavelengths can be tuned over the NIR optical window suitable for deep tissue imaging. The incorporation of manganese ions (up to a few thousand ions per QD) confers them a paramagnetic character, as demonstrated by structural analysis and electron paramagnetic resonance spectroscopy. These QDs maintain their optical properties after transfer to water using ligand exchange. They exhibit T1-relaxivities up to 1400 mM-1 [QD] s-1 at 7 T and 300 K. We finally show that these QDs are suitable multimodal in vivo probes and demonstrate MRI and NIR fluorescence detection of regional lymph nodes in mice.The development of sensitive multimodal contrast agents is a key issue to provide better global, multi-scale images for diagnostic or therapeutic purposes. Here we present the synthesis of Zn-Cu-In-(S, Se)/Zn1-xMnxS core-shell quantum dots (QDs) that can be used as markers for both near-infrared fluorescence imaging and magnetic resonance imaging (MRI). We first present the synthesis of Zn-Cu-In-(S, Se) cores coated with a thick ZnS shell doped with various proportions of Mn. Their emission wavelengths can be tuned over the NIR optical window suitable for deep tissue imaging. The incorporation of manganese ions (up to a few thousand ions per QD) confers them a paramagnetic character, as demonstrated by structural analysis and electron paramagnetic resonance spectroscopy. These QDs maintain their optical properties after transfer to water using ligand exchange. They exhibit T1-relaxivities

  6. Models for Quarks and Elementary Particles. Part III: What is the Nature of the Gravitational Field?

    Directory of Open Access Journals (Sweden)

    Neumann U. K. W.

    2008-07-01

    Full Text Available The first two parts of this article series dealt with the questions: What is a quark? and What is mass? While the present models lead to a physical idea of the mass, the geometrical theory of the general relativity only shows the effect of mass. From the physical idea of mass, from the idea of the resultant vector (EV as electric flux and from the ideas relating to the magnetic monopole (MMP it follows that the gravitational field is an electrical field. The share of the electrical gravitational flux on the entire electrical flux of a quark is determined from Newton’s empirical gravitational constant G . The superposition of the < fluxes of two quark collectives produces the gravitational force effect between two quark collectives. Gravitational fields reach infinitely far according to our current ideas. Connected with the quark oscillations hinted in the Parts I and II this results in the idea of the < - < flux spreading with infinite speed, having enormous consequences.

  7. Renormalization Group Evolution of the Standard Model Dimension Six Operators III: Gauge Coupling Dependence and Phenomenology

    CERN Document Server

    Alonso, Rodrigo; Manohar, Aneesh V; Trott, Michael

    2014-01-01

    We calculate the gauge terms of the one-loop anomalous dimension matrix for the dimension-six operators of the Standard Model effective field theory (SM EFT). Combining these results with our previous results for the $\\lambda$ and Yukawa coupling terms completes the calculation of the one-loop anomalous dimension matrix for the dimension-six operators. There are 1350 $CP$-even and $1149$ $CP$-odd parameters in the dimension-six Lagrangian for 3 generations, and our results give the entire $2499 \\times 2499$ anomalous dimension matrix. We discuss how the renormalization of the dimension-six operators, and the additional renormalization of the dimension $d \\le 4$ terms of the SM Lagrangian due to dimension-six operators, lays the groundwork for future precision studies of the SM EFT aimed at constraining the effects of new physics through precision measurements at the electroweak scale. As some sample applications, we discuss some aspects of the full RGE improved result for essential processes such as $gg \\to h...

  8. Regulation of deprotonation of 3,3-di(1H-tetrazol-5-yl)pentanedioic acid: Solvothermal synthesis of La(III) and heterometallic La(III)/Cu(II) compounds for ablation of A549 cells

    Science.gov (United States)

    Guo, Meng Yue; Zhang, Xin; Zhao, Liang; Li, Yue Kang; Chen, Dian Yu; Yang, Gao Wen; Li, Qiao Yun

    2018-03-01

    3,3-di(1H-tetrazol-5-yl)pentanedioic acid (H4dtzpda) can display tunable valence when reacted with different metal ions because it has four acidic hydrogen atoms of both tetrazole rings and carboxylate groups. Solvothermal reactions of H4dtzpda with La(NO3)2·6H2O or La(NO3)3·6H2O/Cu(NO3)2·6H2O afforded a one dimensional [La(Hdtzpda)(H2O)4]·4H2O (1) and a three dimensional [La2Cu(dtzpda)2(H2O)10]·4H2O (2), respectively, where only three acidic hydrogen atoms of H4dtzpda are deprotonated in compound 1 while all the four acidic ones are deprotonated in compound 2. In compound 1, Hdtzpda3- is a penta-dentate ligand to bridge La(III) centers via only oxygen atoms of the carboxylate group while in compound 2, dtzpda4- is a hepta-dentate one via not only the oxygen atoms of the carboxylate group but also the nitrogen atoms of the tetrazole rings. PEG-5000 (poly(ethyleneglycol-5000)) coated compound 1 or 2 nanoparticles (NPs) have good dispersity in water. Cytotoxicity study on A549 cells (human caucasian lung carcinoma) shows that compound 2 (half-maximal inhibitory concentration, IC50~18 μg/mL) is superior to compound 1 (IC50~38 μg/mL). Furthermore, both NPs of the two compounds are able to inhibit the migration of A549 cells, indicating their potential to inhibit the transfer of tumors in vivo.

  9. Richard III

    DEFF Research Database (Denmark)

    Lauridsen, Palle Schantz

    2017-01-01

    Kort analyse af Shakespeares Richard III med fokus på, hvordan denne skurk fremstilles, så tilskuere (og læsere) langt henad vejen kan føle sympati med ham. Med paralleller til Netflix-serien "House of Cards"......Kort analyse af Shakespeares Richard III med fokus på, hvordan denne skurk fremstilles, så tilskuere (og læsere) langt henad vejen kan føle sympati med ham. Med paralleller til Netflix-serien "House of Cards"...

  10. Dinuclear 1,4,7-triazacyclononane (tacn) complexes of cobalt(III) with amido and tacn bridges. Synthesis, characterization and reversible acid-accelerated bridge cleavage

    DEFF Research Database (Denmark)

    Andersen, Peter; Glerup, Jørgen; Gumm, Andreas

    2004-01-01

    Amido-bridged dinuclear cobalt(III) complexes with 1,4,7-triazacyclononane (tacn) were synthesized from [Co(tacn)(O3SCF3)3] by treatment with potassium amide in liquid ammonia at 100 degrees C. Two isomeric triply bridged complexes, [(tacn)Co(mu-NH2)3Co(tacn)]3+ and [(tacn)Co(mu-NH2)2[mu-tacn(-H)......Amido-bridged dinuclear cobalt(III) complexes with 1,4,7-triazacyclononane (tacn) were synthesized from [Co(tacn)(O3SCF3)3] by treatment with potassium amide in liquid ammonia at 100 degrees C. Two isomeric triply bridged complexes, [(tacn)Co(mu-NH2)3Co(tacn)]3+ and [(tacn)Co(mu-NH2)2[mu......-tacn(-H)]Co(NH3)]3+, were isolated as perchlorates, and the crystal structure of the perrhenate of the latter complex was determined by X-ray diffraction. In this compound a nitrogen atom (deprotonated) from one of the tacn ligands forms a third bridge together with two amido bridges. In 1.0 M (Na,H)ClO4 ([H+] 0.......1-1.0 M) the two isomers undergo acid-accelerated amido bridge cleavage, as earlier found for chromium(III) analogues, in spite of the fact that such bridges are co-ordinatively saturated. The triamido-bridged isomer is in this acid medium in equilibrium with [(H2O)(tacn)Co(mu-NH2)2Co(tacn)(NH3...

  11. Zinc(II) and chloroindium(III) phthalocyanines bearing ethyl 7-oxy-6-chloro-4-methylcoumarin-3-propanoate groups: Synthesis, characterization and investigation of their photophysicochemical properties

    Science.gov (United States)

    Kuruca, Halid; Köksoy, Baybars; Karapınar, Begümhan; Durmuş, Mahmut; Bulut, Mustafa

    In this study, ethyl 7-hydroxy-6-chloro-4-methylcoumarin-3-propanoate (1), ethyl 7-(2,3-dicyanophenoxy)-6-chloro-4-methylcoumarin-3-propanoate (2), ethyl 7-(3,4-dicyanophenoxy)-6-chloro-4-methylcoumarin-3-propanoate (3), ethyl 4-chloro-5-(7-oxy-6-chloro-4-methylcoumarin-3-propanoate)phthalonitrile (4) were synthesized. The phthalonitrile derivatives (2, 3 and 4) were converted to their peripheral tetra, non-peripheral tetra and peripheral chlorocta substituted zinc(II) and chloroindium phthalocyanine derivatives. All novel compounds were characterized by elemental analysis, FT-IR, 1H-NMR, MALDI-TOF mass spectrometry and UV-vis spectral data. Additionally, the spectral, photophysical (fluorescence quantum yields and lifetimes) and photochemical (singlet oxygen generation and photodegradation under light irradiation) properties of the resulting substituted phthalocyaninatozinc(II) and indium(III) chloride complexes (5-10) were investigated in DMF, and the obtained results were compared for determination of the effects of the substituents’ positions and the variety of the central metal atom on these properties. The fluorescence quenching behavior of these phthalocyanines (5-10) were also investigated using 1,4-benzoquinone as a quencher. The obtained ethyl 7-oxy-6-chloro-4-methylcoumarin-3-propanoate bearing phthalocyaninatozinc(II) (5, 7 and 9) and indium(III) chloride (6, 8 and 10) complexes showed excellent solubility in most organic solvents. They produced high singlet-oxygen and showed appropriate photodegradation which is very important for photodynamic therapy applications. The novel ethyl 7-oxy-6-chloro-4-methylcoumarin-3-propanoate substituted zinc(II) and cloroindium(III) phthalocyanines were synthesized and characterized by using different spectroscopic methods such as 1H NMR, FT-IR, UV-vis, mass spectroscopy. The photophysical and photochemical properties as fluorescence lifetime, fluorescence, singlet oxygen and photodegredation quantum yields were

  12. Synthesis and Characterization of Lanthanide(III) Nitrate Complexes with Terdentate ONO Donor Hydrazone Derived from 2-Benzimidazolyl Mercaptoaceto Hydrazide and o-Hydroxy Aromatic Aldehyde

    OpenAIRE

    Naik, Vinayak M.; Mallur, Nirmalkumar B.

    2011-01-01

    A few eight coordinated complexes of lanthanide(III) nitrate with 2-benzimidazolyl mercaptoaceto hydrazone ligand (LH2) with the general formula [Ln(LH)2NO2]H2O (where Ln = La, Pr, Nd, Sm and Gd) have been synthesized and characterized by elemental analysis, magnetic susceptibility, molar conductance, UV-Visible, IR and 1H NMR spectral studies. The experimental data sustain stoichiometry of 1:2 (metal/ligand) for the complexes. The spectral data shows that the ligand reacts in keto form and b...

  13. Synthesis, structure and magnetic properties of a new one-dimensional iron phosphite, $[fe^{III}(1,10-phenanthroline)(HPO_{3})(H_{2}PO_{3})]$

    OpenAIRE

    Mandal, Sukhendu; Green, Mark A; Natarajan, Srinivasan

    2005-01-01

    A new iron phosphite, $[fe^{III}(1,10-phenanthroline)(HPO_{3})(H_{2}PO_{3})]$,1, has been synthesized hydrothermally from a mixture containing iron powder, phosphorous acid, 1,10-phenanthroline and water at 125 degrees C for 7 days. The structure consists of an edge-shared four-membered rings formed by the connectivity between $FeO_{4}N_{2}$ octahedra and pseudo pyramidal $HPO_{3}$ units, connected through their edges forming a one-dimensional structure. The 1,10-phenanthroline molecules and ...

  14. Novel iridium(III) complexes based on 2-(2,2’-bithien-5-yl)-quinoline. Synthesis, photophysical, photochemical and DFT studies

    Energy Technology Data Exchange (ETDEWEB)

    Szafraniec-Gorol, Grażyna, E-mail: grazyna.szafraniec@wp.pl [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Słodek, Aneta; Filapek, Michał [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Boharewicz, Bartosz; Iwan, Agnieszka [Electrotechnical Institute, Division of Electrotechnology and Materials Science, M. Sklodowskiej-Curie 55/61, 50-369 Wroclaw (Poland); Jaworska, Maria; Żur, Lidia; Sołtys, Marta; Pisarska, Joanna; Grudzka-Flak, Iwona [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland); Czajkowska, Sylwia [Centre of Polymer and Carbon Materials, Polish Academy of Sciences, M. Curie-Sklodowskiej 34, 41-819 Zabrze (Poland); Sojka, Maciej; Danikiewicz, Witold [Institute of Organic Chemistry, Polish Academy of Science, Kasprzaka 44/52, 01-224 Warsaw (Poland); Krompiec, Stanisław [Institute of Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Szkolna 9, 40-007 Katowice (Poland)

    2015-07-15

    Four novel cyclometalated iridium(III) complexes: [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6}, [Ir(q-bt-Ph){sub 2}(acac)], [Ir(q-bt-Me){sub 2}(bpy)]PF{sub 6} and [Ir(q-bt-Me){sub 2}(acac)] (where q-bt-Ph, q-bt-Me correspond to 2-(2,2’-bithien-5-yl)-4-phenylquinoline and 2-(2,2’-bithien-5-yl)-4-methylquinoline), are reported. The complexes were characterized by NMR, FTIR and HRMS. The optical, electrochemical properties and thermal stability of novel iridium(III) complexes were thoroughly investigated. The complexes emit a light in the narrow range of 693–707 nm. The optical study showed that replacement of fragment in the main quinoline ligand did not affect wavelength of the emitted light. On the other hand, the modification of the ancillary ligand and substituent in the quinoline ring caused the increase of the photoluminescence quantum yields. Electrochemical experiments demonstrate that the oxidation process for complexes [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6} and [Ir(q-bt-Ph){sub 2}(acac)] was reversible (or quasi-reversible) and well detectable whereas for complexes with quinoline substituted by methyl group was irreversible, even at low temperature (−70 °C). The electrochemical and photophysical studies have been well confirmed by density functional theory (DFT) calculations. In addition, bulk heterojunction polymer solar cells based on complexes [Ir(q-bt-Ph){sub 2}(phen)]PF{sub 6} and [Ir(q-bt-Ph){sub 2}(acac)] were fabricated. Only the solar cell incorporating [Ir(q-bt-Ph){sub 2}(acac)] exhibited a photovoltaic effect. The architecture of the cell was ITO/PEDOT:PSS/P3HT:PCBM:[Ir(q-bt-Ph){sub 2}(acac)]/Al. A power conversion efficiency of 0.25% was measured under 1 sun illumination using an AM 1.5G filter to simulate the solar spectrum. - Graphical abstract: Display Omitted - Highlights: • Iridium(III) complexes bearing 2-bithienylquinolines as main ligands were examined. • Optical and electrochemical measurements were compared with DFT calculations.

  15. Reactions of uranium (III) and (IV) compounds with ketones, nitriles and acid chlorides. Towards a use of uranium complexes in organic synthesis

    International Nuclear Information System (INIS)

    Adam, Raymond

    1993-01-01

    In this research thesis, the author shows that various organic molecules can be interestingly transformed into uranium complexes with degrees of oxidation of +3 or +4. In a first part, the author describes reactions of carbonyl compounds with the UCl 4 -Na(Hg) reducing system. Then, he addresses reductions of ketones, nitriles and acid chlorides by a uranium (III) complex: Cp 3 U(THF). The third part reports a detailed study of the reduction of ketones by U(BH 4 ) 4 [fr

  16. SYNTHESIS AND CHARACTERIZATION OF GOLD NANOPARTICLES AND SERS RESPONSE OF ETHYLENEDIAMINETETRAACETIC ACID AND ITS CHROMIUM(III) COMPLEX ADSORVED ON THEIR SURFACE

    OpenAIRE

    THAMIRES IDALINO DA SILVA

    2013-01-01

    As nanopartículas, atualmente, têm sido alvo de pesquisas em diversas áreas devido as suas exclusivas propriedades magnéticas, fotônicas, optoeletrônicas e catalíticas. O presente trabalho teve como objetivo estudar a resposta SERS, bem como as possíveis interações existentes entre as nanopartículas de ouro com ácido etilenodiaminotetraacético e o seu respectivo complexo com cromo (III). Este complexo foi sintetizado e caracterizado pelas técnicas de análise elementar (espectro...

  17. In situ XAS study of the Mn(III)(salen)Br catalyzed synthesis of cyclic organic carbonates from epoxides and CO2

    DEFF Research Database (Denmark)

    Jutz, Fabian; Grunwaldt, Jan-Dierk; Baiker, Alfons

    2009-01-01

    In situ X-ray absorption spectroscopy at the Mn K- and Br K-edge was employed to study the cycloaddition of carbon dioxide to propylene oxide and styrene oxide, catalyzed by Mn(III) salen bromide complexes. Three homogeneous complexes with varying salen ligand structure and one complex immobilized...... conditions. This was the case for all three homogeneous catalysts with varying salen ligand structure as well as for the heterogeneous catalyst. In case of the heterogeneous catalyst bromide also went into the solution whereas most of the manganese remained on the solid support. The loss of the direct...

  18. Synthesis, one- and two-photon photophysical and excited-state properties, and sensing application of a new phosphorescent dinuclear cationic iridium(III) complex.

    Science.gov (United States)

    Xu, Wen-Juan; Liu, Shu-Juan; Zhao, Xin; Zhao, Ning; Liu, Zhi-Qiang; Xu, Hang; Liang, Hua; Zhao, Qiang; Yu, Xiao-Qiang; Huang, Wei

    2013-01-07

    A new phosphorescent dinuclear cationic iridium(III) complex (Ir1) with a donor-acceptor-π-bridge-acceptor-donor (D-A-π-A-D)-conjugated oligomer (L1) as a N^N ligand and a triarylboron compound as a C^N ligand has been synthesized. The photophysical and excited-state properties of Ir1 and L1 were investigated by UV/Vis absorption spectroscopy, photoluminescence spectroscopy, and molecular-orbital calculations, and they were compared with those of the mononuclear iridium(III) complex [Ir(Bpq)(2)(bpy)](+)PF(6)(-) (Ir0). Compared with Ir0, complex Ir1 shows a more-intense optical-absorption capability, especially in the visible-light region. For example, complex Ir1 shows an intense absorption band that is centered at λ=448 nm with a molar extinction coefficient (ε) of about 10(4) , which is rarely observed for iridium(III) complexes. Complex Ir1 displays highly efficient orange-red phosphorescent emission with an emission wavelength of 606 nm and a quantum efficiency of 0.13 at room temperature. We also investigated the two-photon-absorption properties of complexes Ir0, Ir1, and L1. The free ligand (L1) has a relatively small two-photon absorption cross-section (δ(max) =195 GM), but, when complexed with iridium(III) to afford dinuclear complex Ir1, it exhibits a higher two-photon-absorption cross-section than ligand L1 in the near-infrared region and an intense two-photon-excited phosphorescent emission. The maximum two-photon-absorption cross-section of Ir1 is 481 GM, which is also significantly larger than that of Ir0. In addition, because the strong B-F interaction between the dimesitylboryl groups and F(-) ions interrupts the extended π-conjugation, complex Ir1 can be used as an excellent one- and two-photon-excited "ON-OFF" phosphorescent probe for F(-) ions. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Green Synthesis of Ultraviolet Absorber 2-Ethylhexyl Salicylate: Experimental Design and Artificial Neural Network Modeling

    Directory of Open Access Journals (Sweden)

    Shang-Ming Huang

    2017-11-01

    Full Text Available 2-Ethylhexyl salicylate, an ultraviolet filter, is widely used to protect skin against sunlight-induced harmful effects in the cosmetic industry. In this study, the green synthesis of 2-ethylhexyl salicylate using immobilized lipase through a solvent-free and reduced pressure evaporation system was investigated. A Box–Behnken design was employed to develop an artificial neural network (ANN model. The parameters for an optimal architecture of an ANN were set out: a quick propagation algorithm, a hyperbolic tangent transfer function, 10,000 iterations, and six nodes within the hidden layer. The best-fitting performance of the ANN was determined by the coefficient of determination and the root-mean-square error between the correlation of predicted and experimental data, indicating that the ANN displayed excellent data-fitting properties. Finally, the experimental conditions of synthesis were well established with the optimal parameters to obtain a high conversion of 2-ethylhexyl salicylate. In conclusion, this study efficiently replaces the traditional solvents with a green process for the synthesis of 2-ethylhexyl salicylate to avoid environmental contamination, and this process is well-modeled by a methodological ANN for optimization, which might be a benefit for industrial production.

  20. Physically Inspired Models for the Synthesis of Stiff Strings with Dispersive Waveguides

    Directory of Open Access Journals (Sweden)

    Testa I

    2004-01-01

    Full Text Available We review the derivation and design of digital waveguides from physical models of stiff systems, useful for the synthesis of sounds from strings, rods, and similar objects. A transform method approach is proposed to solve the classic fourth-order equations of stiff systems in order to reduce it to two second-order equations. By introducing scattering boundary matrices, the eigenfrequencies are determined and their dependency is discussed for the clamped, hinged, and intermediate cases. On the basis of the frequency-domain physical model, the numerical discretization is carried out, showing how the insertion of an all-pass delay line generalizes the Karplus-Strong algorithm for the synthesis of ideally flexible vibrating strings. Knowing the physical parameters, the synthesis can proceed using the generalized structure. Another point of view is offered by Laguerre expansions and frequency warping, which are introduced in order to show that a stiff system can be treated as a nonstiff one, provided that the solutions are warped. A method to compute the all-pass chain coefficients and the optimum warping curves from sound samples is discussed. Once the optimum warping characteristic is found, the length of the dispersive delay line to be employed in the simulation is simply determined from the requirement of matching the desired fundamental frequency. The regularization of the dispersion curves by means of optimum unwarping is experimentally evaluated.

  1. Real-Time Gesture-Controlled Physical Modelling Music Synthesis with Tactile Feedback

    Directory of Open Access Journals (Sweden)

    David M. Howard

    2004-06-01

    Full Text Available Electronic sound synthesis continues to offer huge potential possibilities for the creation of new musical instruments. The traditional approach is, however, seriously limited in that it incorporates only auditory feedback and it will typically make use of a sound synthesis model (e.g., additive, subtractive, wavetable, and sampling that is inherently limited and very often nonintuitive to the musician. In a direct attempt to challenge these issues, this paper describes a system that provides tactile as well as acoustic feedback, with real-time synthesis that invokes a more intuitive response from players since it is based upon mass-spring physical modelling. Virtual instruments are set up via a graphical user interface in terms of the physical properties of basic well-understood sounding objects such as strings, membranes, and solids. These can be interconnected to form complex integrated structures. Acoustic excitation can be applied at any point mass via virtual bowing, plucking, striking, specified waveform, or from any external sound source. Virtual microphones can be placed at any point masses to deliver the acoustic output. These aspects of the instrument are described along with the nature of the resulting acoustic output.

  2. Exemplar-based Parametric Hidden Markov Models for Recognition and Synthesis of Movements

    DEFF Research Database (Denmark)

    Herzog, Dennis; Krüger, Volker; Grest, Daniel

    2007-01-01

    A common problem in movement recognition is the recognition of movements of a particular type. E.g. pointing movements are of a particular type but differ in terms of the pointing direction. Arm movements with the goal of reaching out and grasping an object are of a particular type but differ...... with the location of the involved object. In this paper, we present an exemplar-based parametric hidden Markov model (PHMM) that is able to recognize and synthesize movements of a particular type. The PHMM is based on exemplar movements that have to be ``demonstrated'' to the system. Recognition and synthesis...... are carried out through locally linear interpolation of the exemplar movements. Experiments are performed with pointing and grasping movements. Synthesis is done based on the object position as parameterization. In case of the recognition, the coordinates of the grasped or pointed at object are recovered. Our...

  3. Design and synthesis of two new substrates for model ribosomal reactions

    International Nuclear Information System (INIS)

    Bayryamov, S.; Vassilev, N.; Petkov, D.

    2008-01-01

    2 ' /3 ' -O-[2-N-p-nitrobenzoyl, 5-N-tert-butyloxycarbonyl-L-ornithinyl] 5 ' -O- pivaloyladenosine :(2 ' /3 ' -O-[ Bz (NO 2 )-Orn (Boc )]-5 ' -O-Piv-Ado) 1and its deoxy analogue - 3 ' -O-[2-N-p-nitrobenzoyl , 5-N-tert-butyloxycarbonyl-L-ornithinyl] 5 ' -O- pivaloyl 2 ' -deoxyadenosine: (3 ' -O-[Bz(NO 2 )-Orn(Boc)]-5 ' -O-Piv-2 ' -dAdo) 2 were synthesized as substrates for a model ribosome reaction. They were used to demonstrate the crucial role of A76 2 ' -OH of peptidyl-tRNA in the rate acceleration of peptide bond formation during protein biosynthesis. The synthesis was carried out using suitable combinations of the methods of peptide, nucleoside and nucleotide synthesis. (authors)

  4. System-Level Modeling and Synthesis of Flow-Based Microfluidic Biochips

    DEFF Research Database (Denmark)

    Minhass, Wajid Hassan; Pop, Paul; Madsen, Jan

    2011-01-01

    Microfluidic biochips are replacing the conventional biochemical analyzers and are able to integrate the necessary functions for biochemical analysis on-chip. There are several types of microfluidic biochips, each having its advantages and limitations. In this paper we are interested in flow......-based biochips, in which the flow of liquid is manipulated using integrated microvalves. By combining several microvalves, more complex units, such as micropumps, switches, mixers, and multiplexers, can be built. Although researchers have proposed significant work on the system-level synthesis of droplet......-based biochips, which manipulate droplets on a two-dimensional array of electrodes, no research on system-level synthesis of flow-based biochips has been reported so far. The focus has been on application modeling and component-level simulation. Therefore, for the first time to our knowledge, we propose a system...

  5. Synthesis and Characterisation of the Europium (III Dimolybdo-Enneatungsto-Silicate Dimer, [Eu(α-SiW9Mo2O392]13−

    Directory of Open Access Journals (Sweden)

    Loïc Parent

    2015-07-01

    Full Text Available The chemistry of polyoxometalates (POMs keeps drawing the attention of researchers, since they constitute a family of discrete molecular entities whose features may be easily modulated. Often considered soluble molecular oxide analogues, POMs possess enormous potential due to a myriad of choices concerning size, shape and chemical composition that may be tailored in order to fine-tune their physico-chemical properties. Thanks to the recent progress in single-crystal X ray diffraction, new POMs exhibiting diverse and unexpected structures have been regularly reported and described. We find it relevant to systematically analyse the different equilibria that govern the formation of POMs, in order to be able to establish reliable synthesis protocols leading to new molecules. In this context, we have been able to synthesise the Eu3+-containing silico-molybdo-tungstic dimer, [Eu(α-SiW9Mo2O392]13−. We describe the synthesis and characterisation of this new species by several physico-chemical methods, such as single-crystal X-ray diffraction, 183W NMR and electrochemistry.

  6. Au3+/Au0 Supported on Chromium(III Terephthalate Metal Organic Framework (MIL-101 as an Efficient Heterogeneous Catalystfor Three-Component Coupling Synthesis of Propargylamines

    Directory of Open Access Journals (Sweden)

    Lili Liu

    2017-01-01

    Full Text Available Post-synthesis modification is a useful method for the functionalization of metal–organic frameworks (MOFs. A novel catalyst Au@MIL-101-ED-SA (ED = ethylenediamine, SA = salicylaldehyde, containing coexisting Au3+ ions and Au0 nanoparticles, was prepared successfully by post-synthesis modification with ethylenediamine, salicylaldehyde and gold. Gold nanoparticles supported on MIL-101 (Au@MIL-101 were prepared successfully by the impregnation method. Au@MIL-101-ED-SA and Au@MIL-101 were characterized by N2 adsorption–desorption, X-ray diffraction, infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy, and inductively coupled plasma-optical emission spectrometry. Au@MIL-101-ED-SA and Au@MIL-101 were applied as environmentally friendly catalysts in the three-component coupling reaction of aldehydes, amines, and alkynes for the preparation of diverse propargylamines. Au@MIL-101-ED-SA contained a fraction of cationic gold (Au3+/Au0 = 0.9 and showed higher catalytic activity than Au@MIL-101, which was prepared by the impregnation method. Furthermore, the reactions were performed under heterogeneous conditions and the novel catalyst was successfully recycled for four consecutive runs.

  7. IR luminescence of mixed-ligand complexes of Nd(III), Yb(III), and Er(III) with dibenzoylmethane and 1,2,4-triazoles

    Science.gov (United States)

    Meshkova, S. B.; Kiriyak, A. V.; Gusev, A. N.; Nischimenko, G. A.; Shul'gin, V. F.

    2012-11-01

    The synthesis and photoluminescence spectra of mixed-ligand complexes of Nd(III), Yb(III), and Er(III) with dibenzoylmethanate anion as the principal ligand and functionalized 1,2,4-triazoles and spacer bis-triazoles as ancillary ligands were described.

  8. Synthesis and characterization of μ-hydroxido- and μ-polycarboxylato-bridged iron(III complexes with 2,2’-bipyridine

    Directory of Open Access Journals (Sweden)

    Tasić Nikola

    2014-01-01

    Full Text Available Four novel polymeric iron(III complexes with 2,2’-bipyridine (bipy and different aromatic polycarboxylato ligands as anions of phthalic (pht, isophthalic (ipht, terephthalic (tpht and pyromellitic (pyr acid were synthesized by ligand exchange reaction. The complexes were characterized by elemental and TG/DSC analysis, FTIR and diffuse reflectance UV-VIS-NIR spectroscopy and magnetic susceptibility measurements. Based on analytical and spectral data the formulae of the complexes are {[Fe4(bipy2 (H2O2(OH6(pht3]•2H2O}n (1, {[Fe4(bipy2(Hipht2(ipht2(OH6]•4H2O}n (2, {[Fe4(bipy2(Htpht2(OH6(tpht2]•4H2O}n (3 and {[Fe4(bipy(H2O8(OH4 (pyr2]•H2O}n (4. All complexes are red brown and low-spin with a distorted octahedral geometry and FeO6 or FeN2O4 chromophore. Polycarboxylato ligands have a bridging role in all cases, whereas monodentate COO groups are present in 2 and 3, bridging and chelate COO groups are established in 1 and 4. The thermal behaviour of 1-4 was investigated in detail and the molar dehydration enthalpies were calculated. According to the all those results, the structural formulae of the complexes 1-4 were proposed. [Projekat Ministarstva nauke Republike Srbije, br. III45007

  9. Synthesis and magnetism of μ-oxamido-bridged Cu2IILnIII - type heterotrinuclear complexes (Ln = Ce, Nd, Sm, Eu, Gd, Tb, Dy, Er)

    International Nuclear Information System (INIS)

    Li, Y.T.; Yan, C.W.

    2001-01-01

    Eight new Cu 2 II Ln III - type (Ln = Ce, Nd, Sm, Eu, Gd, Tb, Dy, Er) heterotrinuclear complexes bridged by N,N'-bis (2-aminopropyl)oxamidocopper(II) [Cu(oxdn)], namely Cu 2 (oxdn)Ln(NO 3 ) 3 , have been synthesized and characterized by elemental analyses, molar conductivity measurements and spectroscopic (IR, UV, ESR) studies. Magnetic susceptibility measurements (4.2 ∼300 K) and studies of Cu 2 (oxdn)Gd(NO 3 ) 3 complex have revealed that the central gadolinium(III) and terminal copper(II) ions are ferromagnetically coupled with the exchange integral J (Cu-Gd) = +2.98 cm -1 , while an antiferromagnetic coupling is detected between the terminal copper(II) metal ions with the exchange integral J' (Cu-Gd) = -0.75 cm -1 , on the basis of the spin Hamiltonian operator [H -2J(S Cu1 -S Gd +S Cu2 +S Gd )-2J'(S Cu1 S Cu2 )]. (author)

  10. Synthesis and characterization of toluene-3,4-dithiolatoantimony(III) derivatives with some oxygen and/or sulphur donor ligands.

    Science.gov (United States)

    Chauhan, H P S; Bhatiya, Sumit; Bakshi, Abhilasha

    2009-09-15

    Replacement reactions of toluene-3,4-dithiolatoantimony(III) chloride with oxygen and/or sulphur donor ligands like benzoic acid, thiobenzoic acid, thioacetic acid, phenol, thiophenol, sodium salicylate and thio glycolic acid in 1:1 molar ratio as well as disodium oxalate in 2:1 molar ratio in refluxing anhydrous benzene yielded toluene-3,4-dithiolatoantimony(III) mono oxo and/or thio carboxylic or phenolic derivatives of the general formula {R=OOCC(6)H(5), SOCC(6)H(5), SOCCH(3), OC(6)H(5), SC(6)H(5), OOCC(6)H(4)(OH) and SCH(2)COOH} and These newly synthesized derivatives are yellow and brown solids/liquids and are soluble in common organic solvents like benzene, chloroform, dichloromethane, etc. These derivatives have been characterized by melting point determination, molecular weight determination, elemental analysis (C, H, S and Sb), spectral {UV, IR and NMR ((1)H and (13)C)} and thermal (TGA, DTA and DSC) studies.

  11. Synthesis, spectroscopic, thermal and antimicrobial studies of toluene-3,4-dithiolatoarsenic(III) derivatives with some oxygen and sulphur donor ligands

    Science.gov (United States)

    Chauhan, H. P. S.; Bhatiya, Sumit

    2012-11-01

    Replacement reactions of toluene-3,4-dithiolatoarsenic(III) chloride with oxygen and sulphur donor ligands like benzoic acid, thiobenzoic acid, anhydrous sodium acetate, thioacetic acid, phenol, thiophenol, sodium salicylate and thio glycolic acid in 1:1 molar ratio as well as disodium oxalate in 2:1 molar ratio in refluxing anhydrous benzene yielded toluene-3,4-dithiolatoarsenic(III) mono oxo or thio carboxylic or phenolic derivatives of the general formula SC6H3(CH3)SAsR {where R = OOCC6H5, SOCC6H5, OOCCH3, SOCCH3, OC6H5, SC6H5, OOCC6H4(OH), SCH2COOH} and SC6H3(CH3)SAsOOC-COOAsS(CH3)C6H3S. These synthesized derivatives are yellow, yellow-brown solids/ liquids and are soluble in common organic solvents like benzene, chloroform, dichloromethane, dimethyl formamide, dimethyl sulphoxide etc. These derivatives have been characterized by melting point determination, molecular weight determination, elemental analysis (C, H, S and As), spectral {UV, IR, NMR (1H and 13C), ESI-Mass, SEM and powder X-ray diffraction} and thermal (TGA, DTA and DSC) studies. Some of these compounds have been screened for their antimicrobial activities using the disc diffusion method. These derivatives have shown good activity as antibacterial and antifungal agents on some selected bacterial and fungal strains, which increased on increasing the concentration. Chloroamphenicol and terbinafin were used as standards for the comparison.

  12. Synthesis and characterization of Ni(II, Cu(II and Co(III complexes with polyamine-containing macrocycles bearing an aminoethyl pendant arm

    Directory of Open Access Journals (Sweden)

    K. S. SIDDIQI

    2004-09-01

    Full Text Available Reaction of [M(ppn2]X2 (where M = Cu(II, Ni(II, Co(II and ppn = 1,3-diaminopropane with formaldehyde and ethylenediamine in methanol results in the ready formation of a 16-membered macrocyclic complex. The complexes were characterized by elemental anlysis, IR, EPR, electronic spectral data, magnetic moments and conductance measurements. The Cu(II, Ni(II and Co(III complexes are coordinated axially with both pendant groups of the hexadentate macrocycle. These pendant donors are attached to the macrocycle by a carbon chain. The electrical conductivities of the Cu(II and Ni(II chelates indicated them to be 1:2 electrolytes whilst those of Co(III is a 1:3 electrolyte in DMSO. The EPR spectrum of the copper complex exhibited G at 3.66, which indicates a considerable exchange interaction in the complex. Spectroscopic evidence suggests that in all of the complexes the metal ion is in an octahedral environment.

  13. DECOVALEX - Mathematical models of coupled T-H-M processes for nuclear waste repositories. Executive summary for Phases I,II and III

    International Nuclear Information System (INIS)

    Jing, L.; Stephansson, O.; Tsang, C.F.; Kautsky, F.

    1996-06-01

    This executive summary presents the motivation, structure, objectives, methodologies and results of the first stage of the international DECOVALEX project - DECOVALEX I (1992-1995). The acronym stands for Development of Coupled Models and their Validation against Experiment in Nuclear Waste Isolation, and the project is an international effort to develop mathematical models, numerical methods and computer codes for coupled thermo-hydro-mechanical processes in fractured rocks and buffer materials for geological isolation of spent nuclear fuel and other radioactive wastes, and validate them against laboratory and field experiments. 24 refs

  14. Pharmaceutical supply chain models: A synthesis from a systems view of operations research

    Directory of Open Access Journals (Sweden)

    Ettore Settanni

    Full Text Available This research evaluates reconfiguration opportunities in Pharmaceutical Supply Chains (PSC resulting from technology interventions in manufacturing, and new, more patient-centric delivery models. A critical synthesis of the academic and practice literature is used to identify, conceptualise, analyse and categorise PSC models. From a theoretical perspective, a systems view of operations research is adopted to provide insights on a broader range of OR activities, from conceptual to mathematical modelling and model solving, up to implementation.The research demonstrates that: 1 current definitions of the PSC are largely production-centric and fail to capture patient consumption, and hence healthcare outcomes; 2 most PSC mathematical models lack adequate conceptualisation of the structure and behaviour of the supply chain, and the boundary conditions that need to be considered for a given problem; 3 models do not adequately specify current unit operations or future production technology options, and are therefore unable to address the critical questions around alternative product or process technologies; 4 economic evaluations are limited to direct costing, rather than systemic approaches such as supply chain costing and total cost of ownership.While current models of the PSC may help with the optimisation of specific unit operations, their theoretical benefits could be offset by the dynamics of complex upstream (supply and downstream (distribution and healthcare delivery systems. To overcome these limitations, this research provides initial directions towards an integrated systems approach to PSC modelling. This perspective involves problem conceptualisation and boundary definition; design, formulation and solution of mathematical models, through to practical implementation of identified solutions. For both academics and practitioners, research findings suggest a systems approach to PSC modelling can provide improved conceptualisation and

  15. Synthesis of 3D Model of a Magnetic Field-Influenced Body from a Single Image

    Science.gov (United States)

    Wang, Cuilan; Newman, Timothy; Gallagher, Dennis

    2006-01-01

    A method for recovery of a 3D model of a cloud-like structure that is in motion and deforming but approximately governed by magnetic field properties is described. The method allows recovery of the model from a single intensity image in which the structure's silhouette can be observed. The method exploits envelope theory and a magnetic field model. Given one intensity image and the segmented silhouette in the image, the method proceeds without human intervention to produce the 3D model. In addition to allowing 3D model synthesis, the method's capability to yield a very compact description offers further utility. Application of the method to several real-world images is demonstrated.

  16. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    Science.gov (United States)

    Välimäki, Vesa; Penttinen, Henri; Knif, Jonte; Laurson, Mikael; Erkut, Cumhur

    2004-12-01

    A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

  17. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    Directory of Open Access Journals (Sweden)

    Knif Jonte

    2004-01-01

    Full Text Available A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a second-order resonator that are excited with a common excitation signal. The second-order resonator, previously proposed for this purpose, approximately simulates the beating effect appearing in many harpsichord tones. The characteristic key-release thump terminating harpsichord tones is reproduced by triggering a sample that has been extracted from a recording. A digital filter model for the soundboard has been designed based on recorded bridge impulse responses of the harpsichord. The output of the string models is injected in the soundboard filter that imitates the reverberant nature of the soundbox and, particularly, the ringing of the short parts of the strings behind the bridge.

  18. Probing Evolutionary Population Synthesis Models in the Near Infrared with Early Type Galaxies

    Science.gov (United States)

    Dahmer-Hahn, Luis Gabriel; Riffel, Rogério; Rodríguez-Ardila, Alberto; Martins, Lucimara P.; Kehrig, Carolina; Heckman, Timothy M.; Pastoriza, Miriani G.; Dametto, Natacha Z.

    2018-02-01

    We performed a near-infrared (NIR, ˜1.0μm-2.4μm) stellar population study in a sample of early type galaxies. The synthesis was performed using five different evolutionary population synthesis libraries of models. Our main results can be summarized as follows: low spectral resolution libraries are not able to produce reliable results when applied to the NIR alone, with each library finding a different dominant population. The two newest higher resolution models, on the other hand, perform considerably better, finding consistent results to each other and to literature values. We also found that optical results are consistent with each other even for lower resolution models. We also compared optical and NIR results, and found out that lower resolution models tend to disagree in the optical and in the NIR, with higher fraction of young populations in the NIR and dust extinction ˜1 magnitude higher than optical values. For higher resolution models, optical and NIR results tend do aggree much better, suggesting that a higher spectral resolution is fundamental to improve the quality of the results.

  19. Synthesis and stability test of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab as SPECT-MRI molecular imaging agent for diagnosis of HER-2 positive breast cancer

    Directory of Open Access Journals (Sweden)

    Hardiani Rahmania

    2015-01-01

    Full Text Available Nonivasive diagnosis of cancer can be provided by molecular imaging using hybrid modality to obtain better sensitivity, specificity and depiction localization of the disease. In this study, we developed a new molecular imaging agent, radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab in the form of 147Gd-DOTA-PAMAM G3.0-trastuzumab, that can be both target-specific radiopharmaceutical in SPECT as well as targeted contrast agent in MRI for the purpose of diagnosis of HER-2 positive breast cancer. 147Gd radionuclide emits γ-rays that can be used in SPECT modality, but because of technical constraint, 147Gd radionuclide was simulated by its radioisotope, 153Gd. Gd-DOTA complex has also been known as good MRI contrast agent. PAMAM G3.0 is useful to concentrate Gd-DOTA compelexes in large quantities, thus minimizing the number of trastuzumab molecules used. Trastuzumab is human monoclonal antibody that can spesifically interact with HER-2. Synthesis of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was initiated by conjugating DOTA NHS ester ligand with PAMAM G3.0 dendrimer. The DOTA-PAMAM G3.0 produced was conjugated to trastuzumab molecule and labeled with 153Gd. Characterization DOTA-PAMAM G3.0-trastuzumab immunoconjugate was performed using HPLC system equipped with SEC. The formation of immunoconjugate was indicated by the shorter retention time (6.82 min compared to that of trastuzumab (7.06 min. Radiochemical purity of radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab was >99% after purification process by PD-10 desalting column. Radiogadolinium(III-DOTA-PAMAM G3.0-trastuzumab compound was stable at room temperature and at 2–8 0C as indicated by its radiochemical purity 97.6 ± 0.5%–99.1 ± 0.5% after 144 h storage.

  20. Novel CoIII complexes containing fluorescent coumarin-N-acylhydrazone hybrid ligands: Synthesis, crystal structures, solution studies and DFT calculations

    Science.gov (United States)

    Areas, Esther S.; Bronsato, Bruna Juliana da S.; Pereira, Thiago M.; Guedes, Guilherme P.; Miranda, Fábio da S.; Kümmerle, Arthur E.; da Cruz, Antônio G. B.; Neves, Amanda P.

    2017-12-01

    A series of new CoIII complexes of the type [Co(dien)(L1 -L3)]ClO4 (1-3), containing fluorescent coumarin-N-acylhydrazonate hybrid ligands, (E)-N‧-(1-(7-oxido-2-oxo-2H-chromen-3-yl)ethylidene)-4-R-benzohydrazonate [where R = H (L12 -), OCH3 (L22 -) or Cl (L32 -)], were obtained and isolated in the low spin CoIII configuration. Single-crystal X-ray diffraction showed that the coumarin-N-acylhydrazones act as tridentate ligands in their deprotonated form (L2 -). The cation (+ 1) complexes contain a diethylenetriamine (dien) as auxiliary ligand and their structures were calculated by DFT studies which were also performed for the CoII (S = 1/2 and S = 3/2) configurations. The LS CoII (S = 1/2) concentrated the spin density on the O-Co-O axis while the HS CoII (S = 3/2) exhibited a broad spin density distribution around the metallic center. Cyclic voltammetry studies showed that structural modifications made in the L2 - ligands caused a slight influence on the electronic density of the metal center, and the E1/2 values for the CoIII/CoII redox couple increased following the electronic effect of the R-substituent, in the order: 2 (R = OCH3) experimental values vs SHE (E°calc = - 0.37, - 0.36 and - 0.32 V vs E°exp. = - 0.371, - 0.406 and - 0.358 V, for 1-3 respectively). Complexes 1-3 exhibited a very intense absorption band around 470 nm, assigned by DFT calculations as π-π* transitions from the delocalized coumarin-N-acylhydrazone system. 1-3 were very stable in MeOH for several days. Likewise, 1-3 were stable in phosphate buffer containing sodium ascorbate after 15 h, which was attributed to the high chelate effect and σ-donor ability of the L2 - and dien ligands.