WorldWideScience

Sample records for chelate complexes model

  1. Zn/Ga−DFO iron–chelating complex attenuates the inflammatory process in a mouse model of asthma

    Directory of Open Access Journals (Sweden)

    Haim Bibi

    2014-01-01

    Conclusion: In this mouse model of allergic asthma, Zn/Ga−DFO attenuated allergic airway inflammation. The beneficial effects of treatment were in accord with iron overload abatement in asthmatic lungs by Zn/Ga−DFO. The findings in both cellular and tissue levels supported the existence of a significant anti-inflammatory effect of Zn/Ga−DFO.

  2. sup(113m)In chelate complexes

    International Nuclear Information System (INIS)

    Abram, S.; Abram, U.; Spies, H.; Muenze, R.

    1985-01-01

    A series of 7 indiumdialkyldithiocarbamates (R=ethyl, n-propyl, i-propyl, n-butyl, i-butyl, -(CH 2 ) 5 -, -(CH 2 ) 2 -O-(CH 2 ) 2 -) has been prepared by reacting InCl 3 with aqueous solutions of the ligands. The products have been investigated at various concentration levels. The properties of the products at the lower concentration levels have been studied by thin-layer chromatography, electrophoresis and by determination of the octanol/water partition. A comparison of the results with the behaviour of the well-characterized tris(dialkyldithiocarbamato)indium(III) complexes is given. (author)

  3. Mathematical modeling of the effects of aerobic and anaerobic chelate biodegradation on actinide speciation

    International Nuclear Information System (INIS)

    Banaszak, J.E.; VanBriesen, J.; Rittmann, B.E.; Reed, D.T.

    1998-01-01

    Biodegradation of natural and anthropogenic chelating agents directly and indirectly affects the speciation, and, hence, the mobility of actinides in subsurface environments. We combined mathematical modeling with laboratory experimentation to investigate the effects of aerobic and anaerobic chelate biodegradation on actinide [Np(IV/V), Pu(IV)] speciation. Under aerobic conditions, nitrilotriacetic acid (NTA) biodegradation rates were strongly influenced by the actinide concentration. Actinide-chelate complexation reduced the relative abundance of available growth substrate in solution and actinide species present or released during chelate degradation were toxic to the organisms. Aerobic bio-utilization of the chelates as electron-donor substrates directly affected actinide speciation by releasing the radionuclides from complexed form into solution, where their fate was controlled by inorganic ligands in the system. Actinide speciation was also indirectly affected by pH changes caused by organic biodegradation. The two concurrent processes of organic biodegradation and actinide aqueous chemistry were accurately linked and described using CCBATCH, a computer model developed at Northwestern University to investigate the dynamics of coupled biological and chemical reactions in mixed waste subsurface environments. CCBATCH was then used to simulate the fate of Np during anaerobic citrate biodegradation. The modeling studies suggested that, under some conditions, chelate degradation can increase Np(IV) solubility due to carbonate complexation in closed aqueous systems

  4. Mathematical modelling of the effects of aerobic and anaerobic chelate biodegradation on actinide speciation

    International Nuclear Information System (INIS)

    Banaszak, J.E.; VanBriesen, J.M.; Rittmann, B.E.; Reed, D.T.

    1998-01-01

    Biodegradation of natural and anthropogenic chelating agents directly and indirectly affects the speciation, and hence, the mobility of actinides in subsurface environments. We combined mathematical modelling with laboratory experimentation to investigate the effects of aerobic and anaerobic chelate biodegradation on actinide [Np(IV/V), Pu(IV)] speciation. Under aerobic conditions, nitrilotriacetic acid (NTA) biodegradation rates were strongly influenced by the actinide concentration. Actinide-chelate complexation reduced the relative abundance of available growth substrate in solution and actinide species present or released during chelate degradation were toxic to the organisms. Aerobic bioutilization of the chelates as electron-donor substrates directly affected actinide speciation by releasing the radionuclides from complexed form into solution, where their fate was controlled by inorganic ligands in the system. Actinide speciation was also indirectly affected by pH changes caused by organic biodegradation. The two concurrent processes of organic biodegradation and actinide aqueous chemistry were accurately linked and described using CCBATCH, a computer model developed at Northwestern University to investigate the dynamics of coupled biological and chemical reactions in mixed waste subsurface environments. CCBATCH was then used to simulate the fate of Np during anaerobic citrate biodegradation. The modelling studies suggested that, under some conditions, chelate degradation can increase Np(IV) solubility due to carbonate complexation in closed aqueous systems. (orig.)

  5. ESI-MS studies of the reactions of novel platinum(II) complexes containing O,O'-chelated acetylacetonate and sulfur ligands with selected model proteins.

    Science.gov (United States)

    Marzo, Tiziano; De Pascali, Sandra A; Gabbiani, Chiara; Fanizzi, Francesco P; Messori, Luigi; Pratesi, Alessandro

    2017-08-01

    A group of mixed-ligand Pt(II) complexes bearing acetylacetonate and sulphur ligands were recently developed in the University of Lecce as a new class of prospective anticancer agents that manifested promising pharma-cological properties in preliminary in vitro and in vivo tests. Though modelled on the basis of cisplatin, these Pt(II) complexes turned out to exhibit a profoundly distinct mode of action as they were found to act mainly on non-genomic targets rather than on DNA. Accordingly, we have explored here their reactions with two representative model proteins through an established ESI-MS procedure with the aim to describe their general interaction mechanism with protein targets. A pronounced reactivity with the tested proteins was indeed documented; the nature of the resulting metallodrug-protein interactions could be characterised in depth in the various cases. Preferential binding to protein targets compared to DNA is supported by independent ICP-OES measurements. The implications of these findings are discussed.

  6. Synthesis and physicochemical analysis of Sm (II, III) acetylacetone chelate complexes

    International Nuclear Information System (INIS)

    Kostyuk, N.N.; Dik, T.A.; Trebnikov, A.G.

    2004-01-01

    Sm (II, III) acetylacetone chelate complexes were synthesized by electrochemical method. It was shown that anode dissolution of the metal samarium over acetylacetone leads to formation of the Sm (II, III) chelate complexes: xSm(acac)2 · ySm(acac)3 · zH(acac). Factors x, y and z depend on quantity of the electricity, which flew through the electrolysis cell. The compositions of the obtained substances were confirmed by the physicochemical analysis (ultimate analysis, IR-, mass spectroscopy and thermal analysis (thermogravimetric, isothermal warming-up and differential scanning colorimetry). (Authors)

  7. Organically complexed copper, zinc, and chelating agents in the rivers of Western Puerto Rico

    International Nuclear Information System (INIS)

    Montgomery, J.R.; Echevarria, J.E.

    1975-01-01

    The method for determining soluble chelators gives their concentration in copper-equivalent chelating capacity units in fresh or slightly brackish (less than 3 percent salinity) water. The mean concentration of chelators in the Rio Guanajibo for December 1973 and January 1974 was 0.4 mg of copper per liter of water (N = 21, SD = 0.2) and for February 1974, 0.9 mg/liter (N = 8, SD = 0.4). The combined mean for the Rio Anasco and Culebrinas was 0.5 mg/liter (N = 7, SD = 0.4) in January and February 1974. The mean concentration of ionic copper was 0.5 μg/liter (N = 7, SD = 0.6) and of ionic zinc, 0.2 μg/liter (N = 8, SD = 0.1) in the Rio Guanajibo from November 1972 to February 1973. The concentration of organically bound copper was 0.3 μ/liter (N = 7, SD = 0.2) and that of organically bound zinc was 0.6 μg/liter (N = 8, SD = 0.6); this indicates that there was more than a sufficient quantity of chelator available in the river to complex all the soluble copper. The presence of a high ratio of Ca 2+ to Cu 2+ probably prevents the formation of larger concentrations of organically complexed copper. The mean concentration of chelating agents in the Guanajibo River seems to be directly related to the increased organic input from municipalities and a sugar mill. The concentration of chelators in tropical rivers appears to be higher than that found in Canadian lakes. The mean concentration for particulate organic carbon (POC) was 3653 μg atoms/liter (SD = 3653, N = 29). The dissolved reactive phosphate (DRP) ranged from a mean of 1.1 μg atom/liter. No significant correlation could be found between POC, DRP, and the concentration of chelators

  8. Spectroscopy, modeling and computation of metal chelate solubility in supercritical CO2

    International Nuclear Information System (INIS)

    Brennecke, J.F.; Stadtherr, M.A.

    1999-01-01

    The overall objectives of this project were to gain a fundamental understanding of the solubility and phase behavior of metal chelates in supercritical CO 2 . Extraction with CO 2 is an excellent way to remove organic compounds from soils, sludges and aqueous solutions, and recent research has demonstrated that, together with chelating agents, it is a viable way to remove metals, as well. In this project the authors sought to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO 2 to separate organics and metal compounds from DOE mixed wastes. The overall program was a comprehensive one to measure, model and compute the solubility of metal chelate complexes in supercritical CO 2 and CO 2 /cosolvent mixtures. Through a combination of phase behavior measurements, spectroscopy and the development of a new computational technique, the authors have achieved a completely reliable way to model metal chelate solubility in supercritical CO 2 and CO 2 /co-contaminant mixtures. Thus, they can now design and optimize processes to extract metals from solid matrices using supercritical CO 2 , as an alternative to hazardous organic solvents that create their own environmental problems, even while helping in metals decontamination

  9. Various types of metal complexes based on chelating {beta}-diketones and their structural analogues

    Energy Technology Data Exchange (ETDEWEB)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu [Department of Chemistry, Kyiv National Taras Shevchenko University (Ukraine); Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D [Institute of Physical and Organic Chemistry, Rostov State University, Rostov-on-Don (Russian Federation)

    2004-08-31

    Data on the synthesis and structures of {beta}-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  10. Various types of metal complexes based on chelating β-diketones and their structural analogues

    International Nuclear Information System (INIS)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu; Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D

    2004-01-01

    Data on the synthesis and structures of β-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  11. Bis-ligated Ti and Zr complexes of chelating N-heterocyclic carbenes

    KAUST Repository

    El-Batta, Amer; Waltman, Andrew W.; Grubbs, Robert H.

    2011-01-01

    In this communication we report the synthesis of novel titanium and zirconium complexes ligated by bidentate "salicylaldimine-like" N-heterocyclic carbenes (NHC). Double addition of the NHC chelate to either TiCl4(thf)2 or ZrCl4 forms bis

  12. Mixed metal complexes of isoniazid and ascorbic acid: chelation ...

    African Journals Online (AJOL)

    Novel mixed complexes of isoniazid and ascorbic acid have been synthesized and characterized using infrared, electronic absorption data, elemental analysis, molar conductivity, melting point, thin layer chromatography and solubility. The metal ions involved in the complex formation are Cu2+, Zn2+ and Cd2+. The melting ...

  13. Mixed Metal Complexes of Isoniazid and Ascorbic Acid: Chelation ...

    African Journals Online (AJOL)

    HP

    these ligands and their metal complexes have revealed the bi-dentate coordination of isoniazid ligand to ... of the drugs on coordination with a metal is enhanced ..... James, O.O., Nwinyi, C.O. and. Allensela, M.A. (2008). Cobalt(II) complexes of mixed antibiotics: Synthesis,. Characterization, antimicrobial potential and their.

  14. Complexes formed by cadmium and chelating agents in plants

    International Nuclear Information System (INIS)

    Strasdeit, H.; Duhme, A.K.; Johanning, J.

    1993-01-01

    Measurements of X-ray absorption spectrums and potentiometric titrations yield some information on the basic complexforming properties of phytochelates. Cadmium-phytochelate complexes are extremely variable as regards composition and structure. This is evident from the fact that the metal's coordination environment (sulphur or oxygen coordination) is dependent uopn pH values. At pH values of about 7 it is normal to find Cd(SCys) 4 units. Given the availability of an adequate number of ligands, these are seen to occur as solitary units even in multinucleate complexes. (orig.) [de

  15. Group 4 Metal Complexes of Chelating Cyclopentadienyl-ketimide Ligands

    Czech Academy of Sciences Publication Activity Database

    Večeřa, M.; Varga, Vojtěch; Císařová, I.; Pinkas, Jiří; Kucharczyk, P.; Sedlařík, V.; Lamač, Martin

    2016-01-01

    Roč. 35, č. 5 (2016), s. 785-798 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GA14-08531S; GA MŠk(CZ) LO1504 Institutional support: RVO:61388955 Keywords : group 4 metal complexes * cyclopentadienyl-ketimide ligands * metallocenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.862, year: 2016

  16. Characterization of radionuclide-chelating agent complexes found in low-level radioactive decontamination waste. Literature review

    International Nuclear Information System (INIS)

    Serne, R.J.; Felmy, A.R.; Cantrell, K.J.; Krupka, K.M.; Campbell, J.A.; Bolton, H. Jr.; Fredrickson, J.K.

    1996-03-01

    The US Nuclear Regulatory Commission is responsible for regulating the safe land disposal of low-level radioactive wastes that may contain organic chelating agents. Such agents include ethylenediaminetetraacetic acid (EDTA), diethylenetriaminepentaacetic acid (DTPA), picolinic acid, oxalic acid, and citric acid, and can form radionuclide-chelate complexes that may enhance the migration of radionuclides from disposal sites. Data from the available literature indicate that chelates can leach from solidified decontamination wastes in moderate concentration (1--100 ppm) and can potentially complex certain radionuclides in the leachates. In general it appears that both EDTA and DTPA have the potential to mobilize radionuclides from waste disposal sites because such chelates can leach in moderate concentration, form strong radionuclide-chelate complexes, and can be recalcitrant to biodegradation. It also appears that oxalic acid and citric acid will not greatly enhance the mobility of radionuclides from waste disposal sites because these chelates do not appear to leach in high concentration, tend to form relatively weak radionuclide-chelate complexes, and can be readily biodegraded. In the case of picolinic acid, insufficient data are available on adsorption, complexation of key radionuclides (such as the actinides), and biodegradation to make definitive predictions, although the available data indicate that picolinic acid can chelate certain radionuclides in the leachates

  17. Characterization of radionuclide-chelating agent complexes found in low-level radioactive decontamination waste. Literature review

    Energy Technology Data Exchange (ETDEWEB)

    Serne, R.J.; Felmy, A.R.; Cantrell, K.J.; Krupka, K.M.; Campbell, J.A.; Bolton, H. Jr.; Fredrickson, J.K. [Pacific Northwest National Lab., Richland, WA (United States)

    1996-03-01

    The US Nuclear Regulatory Commission is responsible for regulating the safe land disposal of low-level radioactive wastes that may contain organic chelating agents. Such agents include ethylenediaminetetraacetic acid (EDTA), diethylenetriaminepentaacetic acid (DTPA), picolinic acid, oxalic acid, and citric acid, and can form radionuclide-chelate complexes that may enhance the migration of radionuclides from disposal sites. Data from the available literature indicate that chelates can leach from solidified decontamination wastes in moderate concentration (1--100 ppm) and can potentially complex certain radionuclides in the leachates. In general it appears that both EDTA and DTPA have the potential to mobilize radionuclides from waste disposal sites because such chelates can leach in moderate concentration, form strong radionuclide-chelate complexes, and can be recalcitrant to biodegradation. It also appears that oxalic acid and citric acid will not greatly enhance the mobility of radionuclides from waste disposal sites because these chelates do not appear to leach in high concentration, tend to form relatively weak radionuclide-chelate complexes, and can be readily biodegraded. In the case of picolinic acid, insufficient data are available on adsorption, complexation of key radionuclides (such as the actinides), and biodegradation to make definitive predictions, although the available data indicate that picolinic acid can chelate certain radionuclides in the leachates.

  18. Characterization of amorphous yttria layers deposited by aqueous solutions of Y-chelate alkoxides complex

    Science.gov (United States)

    Kim, Young-Soon; Lee, Yu-Ri; Kim, Byeong-Joo; Lee, Jae-Hun; Moon, Seung-Hyun; Lee, Hunju

    2015-01-01

    Crack-free amorphous yttria layers were deposited by dip coating in solutions of different Y-chelate alkoxides complex. Three Y-chelate solutions of different concentrations were prepared using yttrium acetate tetrahydrate, yttrium stearic acid as Y source materials. PEG, diethanolamine were used as chelating agents, while ethanol, methanol and tetradecane were used as solvent. Three different combinations of chelating and solvents were used to prepare solutions for Y2O3 dip coating on SUS, electropolished and non-electropolished Hastelloy C-276 substrates. The thickness of the films was varied by changing the number of dipping cycles. At an optimized condition, the substrate surface roughness (rms) value was reduced from ∼50 nm to ∼1 nm over a 10 × 10 μm2 area. After Y2O3 deposition, MgO was deposited using ion-beam assisted deposition (IBAD), then LaMnO3 (LMO) was deposited using sputtering and GdBCO was deposited using reactive co-evaporation by deposition and reaction (RCE-DR). Detailed X-ray study indicates that LMO/MgO/Y2O3 and GdBCO/LMO/MgO/Y2O3 stack films have good out-of-plane and in-plane textures with strong c-axis alignment. The critical current (Ic) of GdBCO/LMO/MgO/Y2O3 multilayer structure varied from 190 to 420 A/cm with different solutions, when measured at 77 K. These results demonstrated that amorphous yttria can be easily deposited by dip coating using Y-chelates complex as a diffusion barrier and nucleation layer.

  19. Spectroscopy, modeling and computation of metal chelate solubility in supercritical CO2. 1998 annual progress report

    International Nuclear Information System (INIS)

    Brennecke, J.F.; Chateauneuf, J.E.; Stadtherr, M.A.

    1998-01-01

    'This report summarizes work after 1 year and 8 months (9/15/96-5/14/98) of a 3 year project. Thus far, progress has been made in: (1) the measurement of the solubility of metal chelates in SC CO 2 with and without added cosolvents, (2) the spectroscopic determination of preferential solvation of metal chelates by cosolvents in SC CO 2 solutions, and (3) the development of a totally reliable computational technique for phase equilibrium computations. An important factor in the removal of metals from solid matrices with CO 2 /chelate mixtures is the equilibrium solubility of the metal chelate complex in the CO 2 .'

  20. Modeling systemic and renal gadolinium chelate transport with MRI

    Energy Technology Data Exchange (ETDEWEB)

    Votaw, John R.; Martin, Diego [Emory University Hospital, Department of Radiology, Atlanta, GA (United States)

    2008-01-15

    The advent of modern MRI scanners and computer equipment permits the rapid sequential collection of images of gadolinium chelate (Gd) transit through the kidney. The excellent spatial and temporal (0.9 s) resolution permits analyzing the shape of the recovered curves with a sophisticated model that includes both space and time. The purpose of this manuscript is to present such a mathematical model. By building into the model significant physical processes that contribute to the shape of the measured curve, quantitative values can be assigned to important parameters. In this work, quantitative values are determined for blood dispersion through the cardio-pulmonary system, systemic clearance rate of Gd, blood flow into each kidney, blood transit time in each kidney, the extraction rate of Gd across the capillary membrane, interstitial distribution volume, and the GFR for each kidney. (orig.)

  1. Bis-ligated Ti and Zr complexes of chelating N-heterocyclic carbenes

    KAUST Repository

    El-Batta, Amer

    2011-07-01

    In this communication we report the synthesis of novel titanium and zirconium complexes ligated by bidentate "salicylaldimine-like" N-heterocyclic carbenes (NHC). Double addition of the NHC chelate to either TiCl4(thf)2 or ZrCl4 forms bis-ligated organometallic fragments with a distorted octahedral geometry. These complexes are rare examples of group IV transition-metal NHC adducts. Preliminary catalytic tests demonstrate that in the presence of methylaluminoxane (MAO) these complexes are useful initiators for the polymerization of ethylene and the copolymerization of ethylene with norbornene and 1-octene. © 2011 Elsevier B.V. All rights reserved.

  2. Theoretical analysis of the influence of chelate-ring size and vicinal effects on electronic circular dichroism spectra of cobalt(III) EDDA-type complexes.

    Science.gov (United States)

    Wang, Ai; Wang, Yuekui; Jia, Jie; Feng, Lixia; Zhang, Chunxia; Liu, Linlin

    2013-06-20

    To assess the contributions of configurational and vicinal effects as well as chelate-ring size to rotational strengths, the geometries of a series of cobalt(III) complexes [Co(EDDA-type)(L)](±) with the tetradentate EDDA-type ligands, EDDA (ethylenediamine-N,N'-diacetate), DMEDDA (N,N'-dimethylethylenediamine-N,N'-diacetate), DEEDDA (N,N'-diethylethylenediamine-N,N'-diacetate), and a bidentate ancillary ligand L (L = ethylenediamine, oxalate, carbonate, (S)-alanine, and malonate) in aqueous solution have been optimized at the DFT/B3LYP/6-311++G(2d,p) level of theory. Based on the optimized geometries, the excitation energies and oscillator and rotational strengths have been calculated using the time-dependent density functional theory (TDDFT) method with the same functional and basis set. The calculated circular dichroism (CD) curves are in excellent agreement with the observed ones except for some small red or blue shifts in peak wavelengths. For the influence of chelate-ring size of the bidentate ligands on the CD intensities, a qualitative analysis together with the quantitative TDDFT calculation reveal that it depends on the symmetry of the cobalt-EDDA backbone. For the s-cis-isomers, the influence is negligible due to the perturbation is symmetric. For the uns-cis-isomers, the perturbation is unsymmetric. Since a small ring size means a large perturbation, this leads to the integral CD intensities decreasing with increasing the chelate ring size. The vicinal effects of asymmetric nitrogens incorporate both the substitutent effects and conformational relaxation effects, with the former being dominant. By analyzing the contributions of chiral arrays to rotational strengths, we found that the part of contributions dominated by the S-type chiral nitrogens could be considered as a good measure for the vicinal effects of chiral nitrogens. In addition, we found that the twist form (δ/λ) of the backbone ethylenediamine ring (E-ring) of the coordinated EDDA

  3. A bis(3-hydroxy-4-pyridinone)-EDTA derivative as a strong chelator for M3+ hard metal ions: complexation ability and selectivity.

    Science.gov (United States)

    Gama, Sofia; Dron, Paul; Chaves, Silvia; Farkas, Etelka; Santos, M Amélia

    2009-08-21

    The study of chelating compounds is very important to solve problems related to human metal overload. 3-Hydroxy-3-pyridinones (HP), namely deferiprone, have been clinically used for chelating therapy of Fe and Al over the last decade. A multi-disciplinary search for alternative molecules led us to develop poly-(3-hydroxy-4-pyridinones) to increase metal chelation efficacy. We present herein a complexation study of a new bis-(3-hydroxy-4-pyridinone)-EDTA derivative with a set of M(3+) hard metal ions (M = Fe, Al, Ga), as well as Zn(2+), a biologically relevant metal ion. Thus a systematic aqueous solution equilibrium study was performed using potentiometric and spectroscopic techniques (UV-Vis, NMR methods). These set of results enables the establishment of specific models as well as the determination of thermodynamic stability constants and coordination modes of the metal complexes. The results indicate that this ligand has a higher affinity for chelating to these hard metal ions than deferiprone, and that the coordination occurs mostly through the HP moieties. Furthermore, it was also found that this ligand has a higher selectivity for chelating to M(3+) hard metal ions (M = Fe, Al, Ga) than Zn(2+).

  4. Characterization of amorphous yttria layers deposited by aqueous solutions of Y-chelate alkoxides complex

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Young-Soon, E-mail: kyscjb@i-sunam.com; Lee, Yu-Ri; Kim, Byeong-Joo; Lee, Jae-Hun; Moon, Seung-Hyun; Lee, Hunju

    2015-01-15

    Highlights: • Economical method for crack-free amorphous yttria layer deposition by dip coating. • Simpler process for planar yttria film as a diffusion barrier and nucleation layer. • Easy control over the film properties with better characteristics. • Easy control over the thickness of the deposited films. • A feasible process that can be easily adopted by HTSCC industries. - Abstract: Crack-free amorphous yttria layers were deposited by dip coating in solutions of different Y-chelate alkoxides complex. Three Y-chelate solutions of different concentrations were prepared using yttrium acetate tetrahydrate, yttrium stearic acid as Y source materials. PEG, diethanolamine were used as chelating agents, while ethanol, methanol and tetradecane were used as solvent. Three different combinations of chelating and solvents were used to prepare solutions for Y{sub 2}O{sub 3} dip coating on SUS, electropolished and non-electropolished Hastelloy C-276 substrates. The thickness of the films was varied by changing the number of dipping cycles. At an optimized condition, the substrate surface roughness (rms) value was reduced from ∼50 nm to ∼1 nm over a 10 × 10 μm{sup 2} area. After Y{sub 2}O{sub 3} deposition, MgO was deposited using ion-beam assisted deposition (IBAD), then LaMnO{sub 3} (LMO) was deposited using sputtering and GdBCO was deposited using reactive co-evaporation by deposition and reaction (RCE-DR). Detailed X-ray study indicates that LMO/MgO/Y{sub 2}O{sub 3} and GdBCO/LMO/MgO/Y{sub 2}O{sub 3} stack films have good out-of-plane and in-plane textures with strong c-axis alignment. The critical current (Ic) of GdBCO/LMO/MgO/Y{sub 2}O{sub 3} multilayer structure varied from 190 to 420 A/cm with different solutions, when measured at 77 K. These results demonstrated that amorphous yttria can be easily deposited by dip coating using Y-chelates complex as a diffusion barrier and nucleation layer.

  5. Uranium (VI) complexing by macrocyclic or chelating ligands in aqueous solutions stability, formation kinetics, polarographic properties

    International Nuclear Information System (INIS)

    Brighli, M.

    1984-07-01

    Stability of chelates (with EDTA,N,N ethylenediamine diacetic acid EDDA nitrilotriacetic acid NTA and iminodiacetic acid) of UO 2 2+ and UO 4 species of uranium VI is studied in aqueous solution (NaClO 4 3M at 25 deg celcius). Structure in solution are proposed and discussed for mononuclear species. Only complexing kinetics (formation and acid hydrolysis) of UO 4 with EDDA and NTA are studied by spectrophotometry (other reactions are too fast). Besides UO 2 2+ complexes are formed with crown ethers I5C5 and I8C6 in aqueous solution (TEA ClO 4 M/10 at 25 deg celcius. Complexes are probably stabilized by solvation. Results are confirmed by voltametry and reduction mechanisms of UO 2 2+ and its complexes on mercury drop are proposed. 143 refs [fr

  6. Moessbauer and EPR studies on iron-dihydroxybenzoic acid and iron-itoic acid chelate complexes

    International Nuclear Information System (INIS)

    Bagyinka, Cs.; Horvath, L.I.; Keszthelyi, L.

    1984-01-01

    Low molecular weight iron-dihydroxybenzoic acid and iron-itoic acid complexes were investigated by Moessbauer and EPR spectroscopy. In strong acidic medium the iron is chelated in high spin ferrous form. By varying the pH of the medium a (S=2)Fesup(2+)→(S=5/2)Fesup(3+) transition was found with a midpoint pH value of 4. From the g'-tensor anisotropy it is concluded that the metal atom is coordinated by six oxygen atoms in rhombically distorted octahedral configuration. The biological significance of these structural data is briefly discussed. (author)

  7. Synthesis and Properties of Chelating N-Heterocyclic Carbene Rhodium(I) Complexes: Synthetic Experiments in Current Organometallic Chemistry

    Science.gov (United States)

    Mata, Jose A.; Poyatos, Macarena; Mas-Marza, Elena

    2011-01-01

    The preparation and characterization of two air-stable Rh(I) complexes bearing a chelating N-heterocyclic carbene (NHC) ligand is described. The synthesis involves the preparation of a Ag(I)-NHC complex and its use as carbene transfer agent to a Rh(I) precursor. The so obtained complex can be further reacted with carbon monoxide to give the…

  8. Transition Metal Chelator Induces Progesterone Production in Mouse Cumulus-Oocyte Complexes and Corpora Lutea.

    Science.gov (United States)

    Tian, X; Anthony, K; Diaz, Francisco J

    2017-04-01

    Progesterone production is upregulated in granulosa cells (cumulus and mural) after the LH surge, but the intra-follicular mechanisms regulating this transition are not completely known. Recent findings show that the transition metal chelator, N,N,N',N'-tetrakis-(2-pyridylmethyl)-ethylenediamine (TPEN), impairs ovarian function. In this study, we provide evidence that chelating transition metals, including zinc, enhances progesterone production. The findings show that TPEN (transition metal chelator) increases abundance of Cyp11a1 and Star messenger RNA (mRNA) between 8- and 20-fold and progesterone production more than 3-fold in cultured cumulus-oocyte complexes (COC). Feeding a zinc-deficient diet for 10 days, but not 3 days, increased Star, Hsd3b, and prostaglandin F2 alpha receptor (Ptgfr) mRNA ~2.5-fold, suggesting that the effect of TPEN is through modulation of zinc availability. Progesterone from cumulus cells promotes oocyte developmental potential. Blocking progesterone production with epostane during maturation reduced subsequent blastocyst formation from 89 % in control to 18 % in epostane-treated complexes, but supplementation with progesterone restored blastocyst developmental potential to 94 %. Feeding a zinc-deficient diet for 5 days before ovulation did not affect the number of CL, STAR protein, or serum progesterone. However, incubating luteal tissue with TPEN increased abundance of Star, Hsd3b, and Ptgfr mRNA 2-3-fold and increased progesterone production 3-fold. TPEN is known to abolish SMAD2/3 signaling in cumulus cells. However, treatment of COC with the SMAD2/3 phosphorylation inhibitor, SB421542, did not by itself induce steroidogenic transcripts but did potentiate EGF-induced Star mRNA expression. Collectively, the results show that depletion of transition metals with TPEN acutely enhances progesterone biosynthesis in COC and luteal tissue.

  9. Biological activity of Fe(III) aquo-complexes towards ferric chelate reductase (FCR).

    Science.gov (United States)

    Escudero, Rosa; Gómez-Gallego, Mar; Romano, Santiago; Fernández, Israel; Gutiérrez-Alonso, Ángel; Sierra, Miguel A; López-Rayo, Sandra; Nadal, Paloma; Lucena, Juan J

    2012-03-21

    In this study we have obtained experimental evidence that confirms the high activity of aquo complexes III and IV towards the enzyme FCR, responsible for the reduction of Fe(III) to Fe(II) in the process of iron acquisition by plants. The in vivo FCR assays in roots of stressed cucumber plants have shown a higher efficiency of the family of complexes III and a striking structure-activity relationship with the nature of the substituent placed in a phenyl group far away from the metal center. The results obtained in this work demonstrate that all the aquo compounds tested interact efficiently with the enzyme FCR and hence constitute a new concept of iron chelates that could be of great use in agronomy.

  10. Succinate, iron chelation, and monovalent cations affect the transformation efficiency of Acinetobacter baylyi ATCC 33305 during growth in complex media.

    Science.gov (United States)

    Leong, Colleen G; Boyd, Caroline M; Roush, Kaleb S; Tenente, Ricardo; Lang, Kristine M; Lostroh, C Phoebe

    2017-10-01

    Natural transformation is the acquisition of new genetic material via the uptake of exogenous DNA by competent bacteria. Acinetobacter baylyi is model for natural transformation. Here we focus on the natural transformation of A. baylyi ATCC 33305 grown in complex media and seek environmental conditions that appreciably affect transformation efficiency. We find that the transformation efficiency for A. baylyi is a resilient characteristic that remains high under most conditions tested. We do find several distinct conditions that alter natural transformation efficiency including addition of succinate, Fe 2+ (ferrous) iron chelation, and substitution of sodium ions with potassium ones. These distinct conditions could be useful to fine tune transformation efficiency for researchers using A. baylyi as a model organism to study natural transformation.

  11. Assessment of the body burden of chelatable lead: a model and its application to lead workers

    Energy Technology Data Exchange (ETDEWEB)

    Araki, S.; Ushio, K.

    1982-05-01

    A hypothetical model was introduced to estimate the body burden of chelatable lead from the mobilisation yield of lead by calcium disodium ethylenediamine tetra-acetate. It was estimated that, on average, 14 and 19% of the body burden was mobilized into the urine during the 24 hours after an injection of 53.4 mumol and 107 mumol CaEDTA per kg bodyweight, respectively. The body burden of chelatable lead ranged from 4 mumol to 120 mumol in lead workers with blood lead concentrations of 0.3-2.9 mumol/kg. There were linear relationships between blood lead concentrations and body burden of chelatable lead on a log scale.

  12. Synthesis of Two New Group 13 Benzoato-Chloro Complexes: A Structural Study of Gallium and Indium Chelating Carboxylates

    Science.gov (United States)

    Duraj, Stan A.; Hepp, Aloysius F.; Woloszynek, Robert; Protasiewicz, John D.; Dequeant, Michael; Ren, Tong

    2010-01-01

    Two new heteroleptic chelated-benzoato gallium (III) and indium (III) complexes have been prepared and structurally characterized. The molecular structures of [GaCl2(4-Mepy)2(O2CPh)]4-Mepy (1) and [InCl(4-Mepy)2(O2CPh)2]4-Mepy (2) have been determined by single-crystal x-ray diffraction. The gallium compound (1) is a distorted octahedron with cis-chloride ligands co-planar with the chelating benzoate and the 4-methylpyridines trans to each other. This is the first example of a Ga(III) structure with a chelating benzoate. The indium compound (2) is a distorted pentagonal bipyramid with two chelating benzoates, one 4-methylpyridine in the plane and a chloride trans to the other 4-methylpyridine. The indium bis-benzoate is an unusual example of a seven-coordinate structure with classical ligands. Both complexes, which due to the chelates, could also be described as pseudo-trigonal bipyramidal, include a three-bladed motif with three roughly parallel aromatic rings that along with a solvent of crystallization and electron-withdrawing chloride ligand(s) stabilize the solid-state structures.

  13. Bright electroluminescence from a chelate phosphine oxide Eu{sup III} complex with high thermal performance

    Energy Technology Data Exchange (ETDEWEB)

    Xu Hui [School of Chemistry and Materials, Heilongjiang University, 74 Xuefu Road, Nangang District, Harbin 150080, Heilongjiang Province (China); Institute of Advanced Materials (IAM), Nanjing University of Posts and Telecommunications, 66 Xinmofan Road, Nanjing 21003, Jiangsu Province (China); Yin Kun; Wang Lianhui [Institute of Advanced Materials (IAM), Nanjing University of Posts and Telecommunications, 66 Xinmofan Road, Nanjing 21003, Jiangsu Province (China); Huang Wei [Institute of Advanced Materials (IAM), Fudan University, 220 Handan Road, Shanghai 200433 (China)], E-mail: wei-huang@njupt.edu.cn

    2008-10-01

    The chelate phosphine oxide ligand 1,8-bis(diphenylphosphino)naphthalene oxide (NaPO) was used to prepare complex 1 tris(2-thenoyltrifluoroacetonate)(1,8-bis(diphenylphosphino)naphthalene oxide)europium(III). The rigid structure of NaPO makes 1 have more compact structure resulting in a temperature of glass transition as high as 147 deg. C, which is the highest in luminescent Eu{sup III} complexes, and a higher decomposition temperature of 349 deg. C. The improvement of carrier transfer ability of NaPO was proved by Gaussian simulation. The multi-layered electroluminescent device based on 1 had a low turn-on voltage of 6.0 V, the maximum brightness of 601 cd m{sup -2} at 21.5 V and 481.4 mA cm{sup -2}, and the excellent voltage-independent spectral stability. These properties demonstrated NaPO cannot only be favorable to form the rigid and compact complex structure, and increase the thermal and morphological stability of the complex, but also reduce the formation of the exciplex.

  14. Modelling chelate-Induced phytoextraction: functional models predicting bioavailability of metals in soil, metal uptake and shoot biomass

    Directory of Open Access Journals (Sweden)

    Pasqualina Sacco

    Full Text Available Chelate-induced phytoextraction of heavy metals from contaminated soils requires special care to determine, a priori, the best method of chelate application, in terms of both dose and timing. In fact, the chelate dose must assure the bioavailability of the metal to the plant without increasing leaching risk and giving toxic effects. Three mathematical models are here proposed for usefully interpreting the processes taking place: a increased soil bioavailability of metals by chelants; b metal uptake by plants; c variation in plant biomass. The models are implemented and validated using data from pot and lysimeter trials. Both the chelate dose and the time elapsed since its application affected metal bioavailability and plant response. Contrariwise, the distribution strategy (single vs. split application seems to produce significant differences both in plant growth and metal uptake, but not in soil metal bioavailability. The proposed models may help to understand and predict the chelate dose – effect relationship with less experimental work.

  15. Modelling chelate-Induced phytoextraction: functional models predicting bioavailability of metals in soil, metal uptake and shoot biomass

    Directory of Open Access Journals (Sweden)

    Pasqualina Sacco

    2006-06-01

    Full Text Available Chelate-induced phytoextraction of heavy metals from contaminated soils requires special care to determine, a priori, the best method of chelate application, in terms of both dose and timing. In fact, the chelate dose must assure the bioavailability of the metal to the plant without increasing leaching risk and giving toxic effects. Three mathematical models are here proposed for usefully interpreting the processes taking place: a increased soil bioavailability of metals by chelants; b metal uptake by plants; c variation in plant biomass. The models are implemented and validated using data from pot and lysimeter trials. Both the chelate dose and the time elapsed since its application affected metal bioavailability and plant response. Contrariwise, the distribution strategy (single vs. split application seems to produce significant differences both in plant growth and metal uptake, but not in soil metal bioavailability. The proposed models may help to understand and predict the chelate dose – effect relationship with less experimental work.

  16. Studies on chelation properties of ampicillin with trace metal ions and comparison with penicillin complexes

    International Nuclear Information System (INIS)

    Rehmani, F.S.; Hameed, W.

    2003-01-01

    The penicillin is highly effective antibiotic with extremely wide margin of safety. Ampicillin e is the penicillin group of antibiotic in which side chain is phenyl group i.e. D-amino benzyl penicillin. The side chain determines many of anti bacterial and pharmacological characteristics. They inhibit the protein synthesis in bacterial cell wall. The chelating properties of the antibiotic may be used in the metal transport across the membrane. The present investigations are helpful in drug metabolism and their effects on minerals contents of the body. The complex formation between Ampicillin and penicillin with trace metal ions such as Fe(III), Cr(III), Al(III), Mn(II), Ni(II), Co(II), Ca(II), Mg(II), Cu(III) and Zn(II) were studied by potentiometric titrations and spectrophotometric methods. Stoichiometry of these complexes were studied by mole ratio method. It was found that the Fe(III) and Cu(II) ions form most stable complexes near physiological pH and the mole ratio was 1:1. (author)

  17. Identification of efficient chelating acids responsible for Cesium, Strontium and Barium complexes solubilization in mixed wastes

    International Nuclear Information System (INIS)

    Borai, E.H.

    2007-01-01

    The present paper is focused to characterize the available multi dentate ligand species and their metal ion complexes of cesium (Cs), strontium (Sr) and barium (Ba) formed with the parent chelators, complexing agents and its fragment products in mixed waste filtrate. The developed separation programs of different ligands by different mobile phases were based on the decrease of the effective charge of the anionic species in a differentiated way hence, the retention times on the stationary phases (AS-4A and AS-12A) are changed. Ion chromatographic (IC) analysis of the metal complexes showed that the carboxylic acids that are responsible for solubilizing Cs, Sr and Ba in the waste filtrate are NTA, Citrate and PDCA, respectively. Therefore, the predominant metal complexes in the filtrate at high ph are Cs (I)-NTA, Sr (IT)-Citrate and Ba (IT)-PDCA. Identification of the metal ion complexes responsible for solubilizing Cs, Sr and Ba was applied on the fresh and aged waste filtrates, to monitor their chemical behavior, which leads to increased control of the waste treatment process. Although, concentration measurements of both fresh and aged filtrates confirmed that the degradation process has occurred mainly due to a harsh chemical environment, the concentration of Cs(I), Sr(II) and Ba(II) increased slightly in the aged filterate compared with the fresh filtrate. This is due to the decomposition and/or degradation of their metal complexes and hence leads to free metal ion species in the filtrate. These observations indicate that the organic content of mixed waste filtrate is dynamic and need continuous analytical monitoring

  18. Modeling the effect of succimer (DMSA; dimercaptosuccinic acid) chelation therapy in patients poisoned by lead

    NARCIS (Netherlands)

    van Eijkeren, Jan C H; Olie, J. Daniël N; Bradberry, Sally M; Vale, J Allister; de Vries, Irma; Clewell, Harvey J.; Meulenbelt, Jan; Hunault, Claudine C

    CONTEXT: Kinetic models could assist clinicians potentially in managing cases of lead poisoning. Several models exist that can simulate lead kinetics but none of them can predict the effect of chelation in lead poisoning. Our aim was to devise a model to predict the effect of succimer

  19. Demetalation of Fe, Mn, and Cu chelates and complexes: application to the NMR analysis of micronutrient fertilizers.

    Science.gov (United States)

    López-Rayo, Sandra; Lucena, Juan J; Laghi, Luca; Cremonini, Mauro A

    2011-12-28

    The application of nuclear magnetic resonance (NMR) for the quality control of fertilizers based on Fe(3+), Mn(2+), and Cu(2+) chelates and complexes is precluded by the strong paramagnetism of metals. Recently, a method based on the use of ferrocyanide has been described to remove iron from commercial iron chelates based on the o,o-EDDHA [ethylenediamine-N,N'bis(2-hydroxyphenylacetic)acid] chelating agent for their analysis and quantification by NMR. The present work extended that procedure to other paramagnetic ions, manganese and copper, and other chelating, EDTA (ethylenediaminetetraacetic acid), IDHA [N-(1,2-dicarboxyethyl)-d,l-aspartic acid], and complexing agents, gluconate and heptagluconate. Results showed that the removal of the paramagnetic ions was complete, allowing us to obtain (1)H NMR spectra characterized by narrow peaks. The quantification of the ligands by NMR and high-performance liquid chromatography showed that their complete recovery was granted. The NMR analysis enabled detection and quantification of unknown impurities without the need of pure compounds as internal standards.

  20. Modeling the effect of succimer (DMSA; dimercaptosuccinic acid) chelation therapy in patients poisoned by lead.

    Science.gov (United States)

    van Eijkeren, Jan C H; Olie, J Daniël N; Bradberry, Sally M; Vale, J Allister; de Vries, Irma; Clewell, Harvey J; Meulenbelt, Jan; Hunault, Claudine C

    2017-02-01

    Kinetic models could assist clinicians potentially in managing cases of lead poisoning. Several models exist that can simulate lead kinetics but none of them can predict the effect of chelation in lead poisoning. Our aim was to devise a model to predict the effect of succimer (dimercaptosuccinic acid; DMSA) chelation therapy on blood lead concentrations. We integrated a two-compartment kinetic succimer model into an existing PBPK lead model and produced a Chelation Lead Therapy (CLT) model. The accuracy of the model's predictions was assessed by simulating clinical observations in patients poisoned by lead and treated with succimer. The CLT model calculates blood lead concentrations as the sum of the background exposure and the acute or chronic lead poisoning. The latter was due either to ingestion of traditional remedies or occupational exposure to lead-polluted ambient air. The exposure duration was known. The blood lead concentrations predicted by the CLT model were compared to the measured blood lead concentrations. Pre-chelation blood lead concentrations ranged between 99 and 150 μg/dL. The model was able to simulate accurately the blood lead concentrations during and after succimer treatment. The pattern of urine lead excretion was successfully predicted in some patients, while poorly predicted in others. Our model is able to predict blood lead concentrations after succimer therapy, at least, in situations where the duration of lead exposure is known.

  1. Design, synthesis, and evaluation of polyhydroxamate chelators for selective complexation of actinides

    International Nuclear Information System (INIS)

    Gopalan, A.; Jacobs, H.; Koshti, N.; Stark, P.; Huber, V.; Dasaradhi, L.; Caswell, W.; Smith, P.; Jarvinen, G.

    1995-01-01

    Specific chelating polymers targeted for actinides have much relevance to problems involving remediation of nuclear waste. Goal is to develop polymer supported, ion specific extraction systems for removing actinides and other hazardous metal ions from wastewaters. This is part of an effort to develop chelators for removing actinide ions such as Pu from soils and waste streams. Selected ligands are being attached to polymeric backbones to create novel chelating polymers. These polymers and other water soluble and insoluble polymers have been synthesized and are being evaluated for ability to selectively remove target metal ions from process waste streams

  2. Preparation and bioavailability of calcium-chelating peptide complex from tilapia skin hydrolysates.

    Science.gov (United States)

    Chen, Jun; Qiu, Xujian; Hao, Gengxin; Zhang, Meng; Weng, Wuyin

    2017-11-01

    With the continuous improvement in material life, the generation of fish by-products and the market demand for calcium supplements have been increasing in China. Therefore a calcium-chelating peptide complex (CPC) from tilapia skins was prepared and its effect on calcium (Ca)-deficient mice was investigated. The molecular weight distribution of CPC mainly ranged from 2000 to 180 Da, and its contents of complete amino acids and free amino acids were 85.30 and 8.67% (w/w) respectively. Scanning electron microscopy images and Fourier transform infrared data revealed that Ca crystals were bound with gelatin hydrolysates via interaction between Ca ions and NH/CN groups. When Ca-deficient mice were fed CPC and CaCO 3 respectively for 4 weeks, no significant differences in serum biochemistry or bone mineral density were found. However, the length, weight, Ca content and hydroxyproline content of the femur, Ca absorption and body weight gain of mice fed CPC were significantly higher than those of mice fed CaCO 3 . It is concluded that the prepared CPC could promote bone formation via better bioavailability of Ca and an increase in bone collagen. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  3. Modeling for Colloid and Chelator Facilitated Nuclide Transport in Radioactive Waste Disposal System

    International Nuclear Information System (INIS)

    Lee, Youn Myoung; Jeong, Jong Tae

    2010-08-01

    A modeling study and development of a total system performance assessment (TSPA) program template, by which assessment of safety and performance for a radioactive waste repository with normal and/or abnormal nuclide release cases can be made has been developed. Colloid and chelator facilitated transport that is believed to result for faster nuclide transport in various mediabothinthegeosphereandbiospherehas been evaluated deterministically and probabilistically to demonstrate the capability of the template developed through this study. To this end colloid and chelator facilitated nuclide transport has been modeled rather strainghtforwardly with assumed data through this study by utilizing some powerful function offered by GoldSim. An evaluation in view of apparent influence of colloid and chelator on the nuclide transport in the various media in and around a repository system with data assumed are illustrated

  4. Ruthenium chalcogenonitrosyl and bridged nitrido complexes containing chelating sulfur and oxygen ligands.

    Science.gov (United States)

    Ng, Ho-Yuen; Cheung, Wai-Man; Kwan Huang, Enrique; Wong, Kang-Long; Sung, Herman H-Y; Williams, Ian D; Leung, Wa-Hung

    2015-11-14

    Ruthenium thio- and seleno-nitrosyl complexes containing chelating sulfur and oxygen ligands have been synthesised and their de-chalcogenation reactions have been studied. The reaction of mer-[Ru(N)Cl3(AsPh3)2] with elemental sulfur and selenium in tetrahydrofuran at reflux afforded the chalcogenonitrosyl complexes mer-[Ru(NX)Cl3(AsPh3)2] [X = S (1), Se (2)]. Treatment of 1 with KN(R2PS)2 afforded trans-[Ru(NS)Cl{N(R2PS)2}2] [R = Ph (3), Pr(i) (4), Bu(t) (5)]. Alternatively, the thionitrosyl complex 5 was obtained from [Bu(n)4N][Ru(N)Cl4] and KN(Bu(t)2PS)2, presumably via sulfur atom transfer from [N(Bu(t)2PS)2](-) to the nitride. Reactions of 1 and 2 with NaLOEt (LOEt(-) = [Co(η(5)-C5H5){P(O)(LOEt)2}3](-)) gave [Ru(NX)LOEtCl2] (X = S (8), Se (9)). Treatment of [Bu(n)4N][Ru(N)Cl4] with KN(R2PS)2 produced Ru(IV)-Ru(IV)μ-nitrido complexes [Ru2(μ-N){N(R2PS)2}4Cl] [R = Ph (6), Pr(i) (7)]. Reactions of 3 and 9 with PPh3 afforded 6 and [Ru(NPPh3)LOEtCl2], respectively. The desulfurisation of 5 with [Ni(cod)2] (cod = 1,5-cyclooctadiene) gave the mixed valance Ru(III)-Ru(IV)μ-nitrido complex [Ru2(μ-N){N(Bu(t)2PS)2}4] (10) that was oxidised by [Cp2Fe](PF6) to give the Ru(IV)-Ru(IV) complex [Ru2(μ-N){N(Bu(t)2PS)2}4](PF6) ([10]PF6). The crystal structures of 1, 2, 3, 7, 9 and 10 have been determined.

  5. Assessment of the body burden of chelatable lead: a model and its application to lead workers.

    Science.gov (United States)

    Araki, S; Ushio, K

    1982-01-01

    A hypothetical model was introduced to estimate the body burden of chelatable lead from the mobilisation yield of lead by calcium disodium ethylenediamine tetra-acetate (CaEDTA). It was estimated that, on average, 14 and 19% of the body burden was mobilised into the urine during the 24 hours after an injection of 53.4 mumol (20 mg) and 107 mumol (40 mg) CaEDTA per kg bodyweight, respectively. The body burden of chelatable lead ranged from 4 mumol (0.8 mg) to 120 mumol (24.9 mg) (mean 37 mumol (7.7 mg) in lead workers with blood lead concentrations of 0.3-2.9 mumol/kg (6-60 microgram/100 g) (mean 1.4 mumol/kg (29 microgram/100 g)). There were linear relationships between blood lead concentrations and body burden of chelatable lead on a log scale. PMID:6802167

  6. Assessment of the body burden of chelatable lead: a model and its application to lead workers.

    OpenAIRE

    Araki, S; Ushio, K

    1982-01-01

    A hypothetical model was introduced to estimate the body burden of chelatable lead from the mobilisation yield of lead by calcium disodium ethylenediamine tetra-acetate (CaEDTA). It was estimated that, on average, 14 and 19% of the body burden was mobilised into the urine during the 24 hours after an injection of 53.4 mumol (20 mg) and 107 mumol (40 mg) CaEDTA per kg bodyweight, respectively. The body burden of chelatable lead ranged from 4 mumol (0.8 mg) to 120 mumol (24.9 mg) (mean 37 mumol...

  7. Studies on the antifungal activities of the novel synthesized chelating co-polymer emulsion lattices and their silver complexes

    Directory of Open Access Journals (Sweden)

    Abd-El-Ghaffar M.A.

    2008-01-01

    Full Text Available The novel binary chelating co-polymers of butyl acrylate with itaconic and maleic acids were prepared by emulsion polymerization process. The chelating co-polymers of butyl acrylate-co-itaconic acid (BuA/IA and butyl acrylate-co-maleic acid (BuA/MA and their silver complexes were characterized and identified using IR spectroscopy and differential scanning calorimetry (DSC measurements. The biological activities of these compounds were studied against various types of fungal species. The dose and the rate of leached silver ions were controlled by the type of the co-polymers used and the solubility in the medium. The results provided laboratory support for the concept that the polymers containing chemically bound biocide are useful for controlling microbial growth. The silver uptake by strains of different fungal species was studied to determine their difference in behavior to the antifungal activities of these compounds. The uptake strategy was examined by transmission electron microscopy (TEM.

  8. Chelation in Metal Intoxication

    Directory of Open Access Journals (Sweden)

    Swaran J.S. Flora

    2010-06-01

    Full Text Available Chelation therapy is the preferred medical treatment for reducing the toxic effects of metals. Chelating agents are capable of binding to toxic metal ions to form complex structures which are easily excreted from the body removing them from intracellular or extracellular spaces. 2,3-Dimercaprol has long been the mainstay of chelation therapy for lead or arsenic poisoning, however its serious side effects have led researchers to develop less toxic analogues. Hydrophilic chelators like meso-2,3-dimercaptosuccinic acid effectively promote renal metal excretion, but their ability to access intracellular metals is weak. Newer strategies to address these drawbacks like combination therapy (use of structurally different chelating agents or co-administration of antioxidants have been reported recently. In this review we provide an update of the existing chelating agents and the various strategies available for the treatment of heavy metals and metalloid intoxications.

  9. Rates of nickel(II) capture from complexes with NTA, EDDA, and related tetradentate chelating agents by the hexadentate chelating agents EDTA and CDTA: Evidence of a "semijunctive" ligand exchange pathway

    Science.gov (United States)

    Boland, Nathan E.; Stone, Alan T.

    2017-09-01

    Many siderophores and metallophores produced by soil organisms, as well as anthropogenic chelating agent soil amendments, rely upon amine and carboxylate Lewis base groups for metal ion binding. UV-visible spectra of metal ion-chelating agent complexes are often similar and, as a consequence, whole-sample absorbance measurements are an unreliable means of monitoring the progress of exchange reactions. In the present work, we employ capillary electrophoresis to physically separate Ni(II)-tetradentate chelating agent complexes (NiL) from Ni(II)-hexadentate chelating agent complexes (NiY) prior to UV detection, such that progress of the reaction NiL + Y → NiY + L can be conveniently monitored. Rates of ligand exchange for Ni(II) are lower than for other +II transition metal ions. Ni(II) speciation in environmental media is often under kinetic rather than equilibrium control. Nitrilotriacetic acid (NTA), with three carboxylate groups all tethered to a central amine Lewis base group, ethylenediamine-N,N‧-diacetic acid (EDDA), with carboxylate-amine-amine-carboxylate groups arranged linearly, plus four structurally related compounds, are used as tetradentate chelating agents. Ethylenediaminetetraacetic acid (EDTA) and the structurally more rigid analog trans-cyclohexaneethylenediaminetetraacetic acid (CDTA) are used as hexadentate chelating agents. Effects of pH and reactant concentration are explored. Ni(II) capture by EDTA was consistently more than an order of magnitude faster than capture by CDTA, and too fast to quantify using our capillary electrophoresis-based technique. Using NiNTA as a reactant, Ni(II) capture by CDTA is independent of CDTA concentration and greatly enhanced by a proton-catalyzed pathway at low pH. Using NiEDDA as reactant, Ni(II) capture by CDTA is first order with respect to CDTA concentration, and the contribution from the proton-catalyzed pathway diminished by CDTA protonation. While the convention is to assign either a disjunctive

  10. Modeling the chelation of As(III) in lewisite by dithiols using density functional theory and solvent-assisted proton exchange.

    Science.gov (United States)

    Harper, Lenora K; Bayse, Craig A

    2015-12-01

    Dithiols such as British anti-lewisite (BAL, rac-2,3-dimercaptopropanol) are an important class of antidotes for the blister agent lewisite (trans-2-chlorovinyldichloroarsine) and, more generally, are chelating agents for arsenic and other toxic metals. The reaction of the vicinal thiols of BAL with lewisite through the chelation of the As(III) center has been modeled using density functional theory (DFT) and solvent-assisted proton exchange (SAPE), a microsolvation method that uses a network of water molecules to mimic the role of bulk solvent in models of aqueous phase chemical reactions. The small activation barriers for the stepwise SN2-type nucleophilic attack of BAL on lewisite (0.7-4.9kcal/mol) are consistent with the favorable leaving group properties of the chloride and the affinity of As(III) for soft sulfur nucleophiles. Small, but insignificant, differences in activation barriers were found for the initial attack of the primary versus secondary thiol of BAL and the R vs S enantiomer. An examination of the relative stability of various dithiol-lewisite complexes shows that ethanedithiols like BAL form the most favorable chelation complexes because the angles formed in five-membered ring are most consistent with the hybridization of As(III). More obtuse S-As-S angles are required for larger chelate rings, but internal As⋯N or As⋯O interactions can enhance the stability of moderate-sized rings. The low barriers for lewisite detoxification by BAL and the greater stability of the chelation complexes of small dithiols are consistent with the rapid reversal of toxicity demonstrated in previously reported animal models. Copyright © 2015 Elsevier Inc. All rights reserved.

  11. ChelomEx: Isotope-assisted discovery of metal chelates in complex media using high-resolution LC-MS.

    Science.gov (United States)

    Baars, Oliver; Morel, François M M; Perlman, David H

    2014-11-18

    Chelating agents can control the speciation and reactivity of trace metals in biological, environmental, and laboratory-derived media. A large number of trace metals (including Fe, Cu, Zn, Hg, and others) show characteristic isotopic fingerprints that can be exploited for the discovery of known and unknown organic metal complexes and related chelating ligands in very complex sample matrices using high-resolution liquid chromatography mass spectrometry (LC-MS). However, there is currently no free open-source software available for this purpose. We present a novel software tool, ChelomEx, which identifies isotope pattern-matched chromatographic features associated with metal complexes along with free ligands and other related adducts in high-resolution LC-MS data. High sensitivity and exclusion of false positives are achieved by evaluation of the chromatographic coherence of the isotope pattern within chromatographic features, which we demonstrate through the analysis of bacterial culture media. A built-in graphical user interface and compound library aid in identification and efficient evaluation of results. ChelomEx is implemented in MatLab. The source code, binaries for MS Windows and MAC OS X as well as test LC-MS data are available for download at SourceForge ( http://sourceforge.net/projects/chelomex ).

  12. Complexation studies of actinides (U, Pu, Am) with linear polyamino-carboxylate ligands and sidero-chelates

    International Nuclear Information System (INIS)

    Nguyen, L.V.

    2010-01-01

    As part of our research endeavour aimed at developing and improving decontamination processes of wastewater containing alpha emitters, physico-chemical complexation studies of actinides (U, Pu, Am) with organic open-chain ligands such as poly-aminocarboxylic acids (H 4 EDTA) and sidero-chelates (di-hydroxamic acids and desferrioxamine B) have been carried out. Gaining a clear understanding of the coordination properties of the targeted actinides is an essential step towards the selection of the most appropriate chelating agents that will exhibit high uptake efficiencies. EXAFS (Extended X-ray Absorption Fine Structure) measurements at the ESRF synchrotron enabled to elucidate the coordination scheme of uranium and plutonium complexes. Solution thermodynamic investigations were intended to provide valuable information about the nature and the stability of the uranium(VI) and americium(III) complexes prevailing at a given pH in solution. The set of stability constants determined from potentiometric and UV-visible spectrophotometric titrations, allowed to predict the speciation of the selected actinides in presence of the aforementioned ligands and to determine the pH range required for achieving 'ultimate' decontamination. (author) [fr

  13. Bowl adamanzanes-bicyclic tetraamines: syntheses and crystal structures of complexes with cobalt(III) and chelating coordinated oxo-anions

    DEFF Research Database (Denmark)

    Broge, Louise; Søtofte, Inger; Jensen, Kristian

    2007-01-01

    complex is provided. Four of the seven complexes contain a chelate coordinating oxo-anion ( sulfate, formiate, nitrate, carbonate). Equilibration of these species with the corresponding diaqua complex is generally slow. The rates of equilibration in 5 mol dm(-3) perchloric acid at 25 degrees C have been...

  14. Complexes of vanadyl and uranyl ions with the chelating groups of humic matter

    International Nuclear Information System (INIS)

    Goncalves, M.L.S.; Mota, A.M.

    1987-01-01

    The uranyl and vanadyl complexes formed with salicylic, phthalic and 3,4-dihydroxybenzoic acids have been studied by potentiometry in order to determine the stability constants of the Msub(m) Lsub(n) species formed in solution, and the constants for hydrolysis and polymeric complexes, at 25.0 0 , in 0.10, 0.40 and 0.70M sodium perchlorate. MINIQUAD was used in process the data to find the best models for the species in solution, and calculate the formation constants. The uranyl-salicylic acid sytem was also studied by spectrophotometry and the program SQUAD used to process the data obtained. The best models for these systems show that co-ordination of the uranyl ion by carboxylate groups is easier than for the vanadyl ion, whereas the vanadyl ion seems to form more stable complexes with phenolate groups. Both oxo-cations seem to tend to hydrolyse rather than form complexes when the L:M ratios are greater than unity. Although the change in the constants with ionic strength is small, the activity coefficients of the salicylate and phthalate species have been calculated at ionic strengths 0.40 and 0.70M, along with the interaction parameters with Na + , from the stability constants found for the species ML and H 2 L, according to the Bronsted-Guggenheim expression. (author)

  15. Application of Box-Behnken design in the optimization of catalytic behavior of a new mixed chelate of copper (II) complex in chemiluminescence reaction of luminol

    International Nuclear Information System (INIS)

    Khajvand, Tahereh; Chaichi, Mohammad Javad; Nazari, OmLeila; Golchoubian, Hamid

    2011-01-01

    In this work, we observed an enhancement of chemiluminescence (CL) emission of luminol when a new mixed chelate of copper complex (N-(2-(2-aminoethylamino)ethyl)-1H-pyrrole-2-carboxamide-Cu(II)) was mixed with a solution containing luminol in methanol/water. The Box-Behnken design matrix and response surface methodology (RSM) have been applied to design the experiments to evaluate the interactive effects of the three most important operating variables-luminol (10 -4 -10 -2 M), fluorescein (10 -5 -10 -3 M) and hydrogen peroxide (1-3 M) concentrations on the CL emission of luminol. The total 15 experiments were conducted in the present study towards the construction of a quadratic model. Independent variables luminol and hydrogen peroxide have significant value P F less than 0.0500 indicate that model terms are significant for the CL emission of luminol. The regression equation coefficients were calculated and the data fitted to a second-order polynomial equation for CL emission of luminol. The new introduced inorganic catalyst of luminol CL reaction can be effect more than that of the common ones such as potassium hexacyanoferrate (III) and copper (II) acetate. - Research highlights: → In this study we introduce a new mixed chelate of copper complex as a catalyst of luminol chemiluminescence (CL) reaction. → The copper complex (N-(2-(2-aminoethylamino)ethyl)-1H-pyrrole-2-carboxamide-Cu(II)) catalyst luminol reaction more than that of copper acetate and potassium hexacyanoferrate (III). → The Box-Behnken design matrix and response surface methodology are used for prediction of CL intensity of luminol. → There are good correlation between experimental and expected CL intensity that predicted by the theoretical model. → Fluorescein used as a fluorescer in the luminol CL reaction in presence of the new catalyst.

  16. Expanding the Therapeutic Potential of the Iron Chelator Deferasirox in the Development of Aqueous Stable Ti(IV) Anticancer Complexes.

    Science.gov (United States)

    Loza-Rosas, Sergio A; Vázquez-Salgado, Alexandra M; Rivero, Kennett I; Negrón, Lenny J; Delgado, Yamixa; Benjamín-Rivera, Josué A; Vázquez-Maldonado, Angel L; Parks, Timothy B; Munet-Colón, Charlene; Tinoco, Arthur D

    2017-07-17

    The recent X-ray structure of titanium(IV)-bound human serum transferrin (STf) exhibiting citrate as a synergistic anion reveals a difference in Ti(IV) coordination versus iron(III), the metal endogenously delivered by the protein to cells. This finding enriches our bioinspired drug design strategy for Ti(IV)-based anticancer therapeutics, which applies a family of Fe(III) chelators termed chemical transferrin mimetic (cTfm) ligands to inhibit Fe bioavailability in cancer cells. Deferasirox, a drug used for iron overload disease, is a cTfm ligand that models STf coordination to Fe(III), favoring Fe(III) binding versus Ti(IV). This metal affinity preference drives deferasirox to facilitate the release of cytotoxic Ti(IV) intracellularly in exchange for Fe(III). An aqueous speciation study performed by potentiometric titration from pH 4 to 8 with micromolar levels of Ti(IV) deferasirox at a 1:2 ratio reveals exclusively Ti(deferasirox) 2 in solution. The predominant complex at pH 7.4, [Ti(deferasirox) 2 ] 2- , exhibits the one of the highest aqueous stabilities observed for a potent cytotoxic Ti(IV) species, demonstrating little dissociation even after 1 month in cell culture media. UV-vis and 1 H NMR studies show that the stability is unaffected by the presence of biomolecular Ti(IV) binders such as citrate, STf, and albumin, which have been shown to induce dissociation or regulate cellular uptake and can alter the activity of other antiproliferative Ti(IV) complexes. Kinetic studies on [Ti(deferasirox) 2 ] 2- transmetalation with Fe(III) show that a labile Fe(III) source is required to induce this process. The initial step of this process occurs on the time scale of minutes, and equilibrium for the complete transmetalation is reached on a time scale of hours to a day. This work reveals a mechanism to deliver Ti(IV) compounds into cells and trigger Ti(IV) release by a labile Fe(III) species. Cellular studies including other cTfm ligands confirm the Fe(III) depletion

  17. Cobalt(III) complexes of [3(5)]adamanzane, 1,5,9,13-tetraazabicyclo[7.7.3]nonadecane. Report of an inert, chelate hydrogen carbonate ion

    DEFF Research Database (Denmark)

    Broge, Louise; Søtofte, Inger; Olsen, Carl Erik

    2001-01-01

    .H2O (3a). The coordination geometry around the cobalt(III) ion is a distorted octahedron with the inorganic ligands at cis-positions. Complex 2 is the second example of a cobalt(III) complex for which the X-ray structure,sfiows a chelate binding mode of the hydrogen carbonate entity. The pK(a) value...

  18. Vibrational spectra of 1-hydroxy- and 1,4-dihydroxyanthraquinones and their magnesium chelate complexes. I. Isotopic effects of OH/OD and 24Mg/26Mg substitutions

    International Nuclear Information System (INIS)

    Kirszenbaum, Marek

    1977-01-01

    The vibrational spectra of 1-hydroxy- and 1,4-dihydroxyanthraquinones, their deuterated derivatives and their 24 Mg/ 26 Mg chelate complexes are examined in the spectral region 1700-250cm -1 . The study of deuteroxyanthraquinones allow an assignment of the OH/OD group vibrations and show the multiple coupling of the delta OH vibrations with the vCC and delta CH quinonic vibrations. These results lead to a modification of some spectral assignments of magnesium chelate complexe of 1-OH-AQ. The isotopic 24 Mg/ 26 Mg substitution enables the chelate ring vibrations which depend on the motions of the magnesium atom to be observed. The vC=O and vC-O vibrations frequencies of magnesium chelate complexe [Mg(1,4-O 2 -AQ)]sub(n) show an important difference of the chelate ring electronic state in comparison of those of 1,4-(OH) 2 -AQ. The discussion of the infrared and Raman spectra in the Mg-O vibrations region lead to the conclusion that the configuration of oxygens arround the magnesium is tetrahedral [fr

  19. Kinetic studies on the oxidation of oxyhemoglobin by biologically active iron thiosemicarbazone complexes: relevance to iron-chelator-induced methemoglobinemia.

    Science.gov (United States)

    Basha, Maram T; Rodríguez, Carlos; Richardson, Des R; Martínez, Manuel; Bernhardt, Paul V

    2014-03-01

    The oxidation of oxyhemoglobin to methemoglobin has been found to be facilitated by low molecular weight iron(III) thiosemicarbazone complexes. This deleterious reaction, which produces hemoglobin protein units unable to bind dioxygen and occurs during the administration of iron chelators such as the well-known 3-aminopyridine-2-pyridinecarbaldehyde thiosemicarbazone (3-AP; Triapine), has been observed in the reaction with Fe(III) complexes of some members of the 3-AP structurally-related thiosemicarbazone ligands derived from di-2-pyridyl ketone (HDpxxT series). We have studied the kinetics of this oxidation reaction in vitro using human hemoglobin and found that the reaction proceeds with two distinct time-resolved steps. These have been associated with sequential oxidation of the two different oxyheme cofactors in the α and β protein chains. Unexpected steric and hydrogen-bonding effects on the Fe(III) complexes appear to be the responsible for the observed differences in the reaction rate across the series of HDpxxT ligand complexes used in this study.

  20. Chemistry of bifunctional photoprobes. 3 -- Correlation between the efficiency of CH insertion by photolabile chelating agents and lifetimes of singlet nitrenes by flash photolysis: First example of photochemical attachment of 99mTc-complex with human serum albumin

    International Nuclear Information System (INIS)

    Pandurangi, R.S.; Lusiak, P.; Kuntz, R.R.; Volkert, W.A.; Rogowski, J.; Platz, M.S.

    1998-01-01

    Systematic functionalization of perfluoroaryl azides with chelating agents capable of complexing transition metals produces a new class of bifunctional photolabile chelating agents (BFPCAs). The strategy is shield the azide functionality from the electronic and steric influence of the electron-rich metal Pd through ester and amide bridges raised CH insertion efficiency to unprecedented levels (>92%) in a model solvent (cyclohexane). In contrast, perfluoroaryl azides attached to chelating agents via hydrazones show no significant CH insertion in cyclohexane upon photolysis. Measurements of the lifetimes of the singlet nitrenes derived from these agents by flash photolysis techniques correlate well with the efficiency of CH insertion by demonstrating longer lifetimes (10--50 times) for singlet nitrenes derived from azidotetrafluorinated esters and amides compared with the related hydrazones, which failed to yield significant CH insertion. A representative BFPCA 12 is chelated to diagnostic radionuclide 99m Tc and covalently attached to human serum albumin via photochemical activation extending the favorable bimolecular insertion characteristics of BFPCA to tracer level concentrations in buffer conditions. Flash photolysis experiments correlate singlet nitrene lifetimes with the efficiency of intermolecular insertion reactions. This work provides new photo-cross-linking technology, useful in radiodiagnostics and radiotherapy in nuclear medicine

  1. Nitrosothiol formation and protection against Fenton chemistry by nitric oxide-induced dinitrosyliron complex formation from anoxia-initiated cellular chelatable iron increase.

    Science.gov (United States)

    Li, Qian; Li, Chuanyu; Mahtani, Harry K; Du, Jian; Patel, Aashka R; Lancaster, Jack R

    2014-07-18

    Dinitrosyliron complexes (DNIC) have been found in a variety of pathological settings associated with (•)NO. However, the iron source of cellular DNIC is unknown. Previous studies on this question using prolonged (•)NO exposure could be misleading due to the movement of intracellular iron among different sources. We here report that brief (•)NO exposure results in only barely detectable DNIC, but levels increase dramatically after 1-2 h of anoxia. This increase is similar quantitatively and temporally with increases in the chelatable iron, and brief (•)NO treatment prevents detection of this anoxia-induced increased chelatable iron by deferoxamine. DNIC formation is so rapid that it is limited by the availability of (•)NO and chelatable iron. We utilize this ability to selectively manipulate cellular chelatable iron levels and provide evidence for two cellular functions of endogenous DNIC formation, protection against anoxia-induced reactive oxygen chemistry from the Fenton reaction and formation by transnitrosation of protein nitrosothiols (RSNO). The levels of RSNO under these high chelatable iron levels are comparable with DNIC levels and suggest that under these conditions, both DNIC and RSNO are the most abundant cellular adducts of (•)NO. © 2014 by The American Society for Biochemistry and Molecular Biology, Inc.

  2. Nitrosothiol Formation and Protection against Fenton Chemistry by Nitric Oxide-induced Dinitrosyliron Complex Formation from Anoxia-initiated Cellular Chelatable Iron Increase*

    Science.gov (United States)

    Li, Qian; Li, Chuanyu; Mahtani, Harry K.; Du, Jian; Patel, Aashka R.; Lancaster, Jack R.

    2014-01-01

    Dinitrosyliron complexes (DNIC) have been found in a variety of pathological settings associated with •NO. However, the iron source of cellular DNIC is unknown. Previous studies on this question using prolonged •NO exposure could be misleading due to the movement of intracellular iron among different sources. We here report that brief •NO exposure results in only barely detectable DNIC, but levels increase dramatically after 1–2 h of anoxia. This increase is similar quantitatively and temporally with increases in the chelatable iron, and brief •NO treatment prevents detection of this anoxia-induced increased chelatable iron by deferoxamine. DNIC formation is so rapid that it is limited by the availability of •NO and chelatable iron. We utilize this ability to selectively manipulate cellular chelatable iron levels and provide evidence for two cellular functions of endogenous DNIC formation, protection against anoxia-induced reactive oxygen chemistry from the Fenton reaction and formation by transnitrosation of protein nitrosothiols (RSNO). The levels of RSNO under these high chelatable iron levels are comparable with DNIC levels and suggest that under these conditions, both DNIC and RSNO are the most abundant cellular adducts of •NO. PMID:24891512

  3. Synthesis, characterization and optical properties of novel N donor ligands-chelated zirconium(IV) complexes

    Science.gov (United States)

    Shahroosvand, Hashem; Nasouti, Fahimeh; Mohajerani, Ezeddin; Khabbazi, Amir

    2012-11-01

    Novel zirconium complexes have been synthesized by using a mixture of zirconium nitrate, 1,2,4,5-benzen tetracarboxylic acid (H4btec), 1,10-phenanthroline(phen) and potassium thiocyanate. Monodentate coordination mode of btec acid for all complexes was investigated by FT-IR spectroscopy. The complexes were also characterized by UV-Vis, 1H NMR, CHN, ICP-AES. The reaction details and features were described and discussed. The photoluminescence emission of seven zirconium complexes was shown two series peaks: first, sharp and intense bands from 300 to 500 nm and broadened with less intensity from 650 to 750 nm for the second bands. Each of the zirconium compounds were doped in PVK:PBD blend as host. The ratio of zirconium complexes for each type were modified 8 wt.% in PVK:PBD(100:40). The electroluminescence spectra of zirconium complexes were indicated a red shift rather than PVK:PBD blend. We suggest that the electroplex occurring at PVK-Zr complex interface.

  4. Organomolybdenum (VI) and lithium Organomolybdate (VI) and (V) Complexes with C,N-Chelating Aminoaryl Ligands

    NARCIS (Netherlands)

    Koten, G. van; Brandts, J.A.M.; Leur, M. de; Gossage, R.A.; Spek, A.L.

    1999-01-01

    The synthesis and characterization of new, five-coordinate molybdenum bis(imidoaryl) complexes [Mo(NAr)2(C-N)X] (Ar = C6H3i-Pr2-2,6; C-N = [C6H4(CH2NMe2)-2]-; X = Cl (1), Me (2), Et (3), Bu (4), CH2SiMe3 (5), (p-tolyl) (6), (C-N) (7)) is reported. The solid-state structure of 2 has been elucidated

  5. The intra-annular acylamide chelate-coordinated compound: The keto-tautomer of metal (II) milrinone complex

    Science.gov (United States)

    Gong, Yun; Liu, Jinzhi; Tang, Wang; Hu, Changwen

    2008-03-01

    In the presence of N, N'-dimethyllformamide (DMF), two isostructural metal (II)-milrinone complexes formulated as M(C 12H 8N 3O) 2 (M = Co 1 and Ni 2) have been synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. The two compounds crystallize in the tetragonal system, chiral space group P4 32 12. They exhibit similar two dimensional (2D) square grid-like framework, in which milrinone acts as a ditopic ligand with its terminal pyridine and intra-annular acylamide groups covalently bridging different metal centers. The intra-annular acylamide ligand shows a chelate-coordinated mode. Compounds 1 and 2 are stable under 200 °C. Compound 3 formulated as (C 12H 9N 3O) 4·H 2O was obtained in the presence of water, the water molecule in the structure leads to the racemization of compound 3 and it crystallizes in the monoclinic system, non-chiral space group P2 1/ c. Milrinone exhibits a keto-form in the three compounds and compounds 1- 3 exhibit different photoluminescence properties.

  6. Antioxidant and chelating capacity of Maillard reaction products in amino acid-sugar model systems: applications for food processing.

    Science.gov (United States)

    Mondaca-Navarro, Blanca A; Ávila-Villa, Luz A; González-Córdova, Aarón F; López-Cervantes, Jaime; Sánchez-Machado, Dalia I; Campas-Baypoli, Olga N; Rodríguez-Ramírez, Roberto

    2017-08-01

    Maillard reaction products (MRP) have gained increasing interest owing to their both positive and negative effects on human health. Aqueous amino acid-sugar model systems were studied in order to evaluate the antioxidant and chelating activity of MRP under conditions similar to those of food processing. Amino acids (cysteine, glycine, isoleucine and lysine) combined with different sugars (fructose or glucose) were heated to 100 and 130 °C for 30, 60 and 90 min. Antioxidant capacity was evaluated via ABTS and DPPH free radical scavenging assays, in addition to Fe 2+ and Cu 2+ ion chelating capacity. In the ABTS assay, the cysteine-fructose model system presented the highest antioxidant activity at 7.05 µmol mL -1 (130 °C, 60 min), expressed in Trolox equivalents. In the DPPH assay, the cysteine-glucose system presented the highest antioxidant activity at 3.79 µmol mL -1 (100 °C, 90 min). The maximum rate of chelation of Fe 2+ and Cu 2+ was 96.31 and 59.44% respectively in the lysine-fructose and cysteine-glucose systems (100 °C, 30 min). The model systems presented antioxidant and chelating activity under the analyzed temperatures and heating times, which are similar to the processing conditions of some foods. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  7. Modeling Complex Time Limits

    Directory of Open Access Journals (Sweden)

    Oleg Svatos

    2013-01-01

    Full Text Available In this paper we analyze complexity of time limits we can find especially in regulated processes of public administration. First we review the most popular process modeling languages. There is defined an example scenario based on the current Czech legislature which is then captured in discussed process modeling languages. Analysis shows that the contemporary process modeling languages support capturing of the time limit only partially. This causes troubles to analysts and unnecessary complexity of the models. Upon unsatisfying results of the contemporary process modeling languages we analyze the complexity of the time limits in greater detail and outline lifecycles of a time limit using the multiple dynamic generalizations pattern. As an alternative to the popular process modeling languages there is presented PSD process modeling language, which supports the defined lifecycles of a time limit natively and therefore allows keeping the models simple and easy to understand.

  8. Complex matrix model duality

    International Nuclear Information System (INIS)

    Brown, T.W.

    2010-11-01

    The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

  9. Complex matrix model duality

    Energy Technology Data Exchange (ETDEWEB)

    Brown, T.W.

    2010-11-15

    The same complex matrix model calculates both tachyon scattering for the c=1 non-critical string at the self-dual radius and certain correlation functions of half-BPS operators in N=4 super- Yang-Mills. It is dual to another complex matrix model where the couplings of the first model are encoded in the Kontsevich-like variables of the second. The duality between the theories is mirrored by the duality of their Feynman diagrams. Analogously to the Hermitian Kontsevich- Penner model, the correlation functions of the second model can be written as sums over discrete points in subspaces of the moduli space of punctured Riemann surfaces. (orig.)

  10. Influence of the chelator structures on the stability of Re and Tc Tricarbonyl complexes: a computational study

    International Nuclear Information System (INIS)

    Hernández Valdés, Daniel; Rodríguez Riera, Zalua; Jáuregui Haza, Ulises; Díaz García, Alicia; Benoist, Eric

    2016-01-01

    The development of novel radiopharmaceuticals in nuclear medicine based on the M(CO)3 (M = Tc, Re) complexes has attracted great attention1. The versatility of this core and the easy production of the fac-[M(CO)3(H 2 O) 3 ]+ precursor could explain this interest2,3. The main characteristics of these tricarbonyl complexes are a high substitution stability of the three CO ligands and a corresponding lability of the coordinated water molecules, yielding, via easy exchange of a variety of mono-, bi-, and tridentate ligands, complexes of very high kinetic stability. A computational study of different tricarbonyl complexes for Re(I) and Tc(I) has been performed using density functional theory. The solvent effect was simulated using the polarizable continuum model. The fully optimized complexes show geometries that compare favorably with the X-ray data. These structures were used as a starting point to investigate the relative stability of tricarbonyl complexes with various tridentate ligands. They comprise an iminodiacetic acid unit for tridentate coordination to the fac-[M(CO) 3 ]+ moiety (M = Re, Tc), an aromatic ring system bearing a functional group (NO 2 -, NH 2 - and Cl-) as linking site model, and a tethering moiety (methylene, ethylene, propylene butylene or pentylene bridge) between the linking and coordinating sites. In general, Re complexes are more stables than the corresponding Tc complexes. Furthermore, the NH2 functional group, medium length in the carbon chain and meta substitution increase the stability of the complexes. The correlation of these results with the available experimental4 data on these systems allows bringing some understanding of the chemistry of tricarbonyl complexes. (author)

  11. Simulation in Complex Modelling

    DEFF Research Database (Denmark)

    Nicholas, Paul; Ramsgaard Thomsen, Mette; Tamke, Martin

    2017-01-01

    This paper will discuss the role of simulation in extended architectural design modelling. As a framing paper, the aim is to present and discuss the role of integrated design simulation and feedback between design and simulation in a series of projects under the Complex Modelling framework. Complex...... performance, engage with high degrees of interdependency and allow the emergence of design agency and feedback between the multiple scales of architectural construction. This paper presents examples for integrated design simulation from a series of projects including Lace Wall, A Bridge Too Far and Inflated...... Restraint developed for the research exhibition Complex Modelling, Meldahls Smedie Gallery, Copenhagen in 2016. Where the direct project aims and outcomes have been reported elsewhere, the aim for this paper is to discuss overarching strategies for working with design integrated simulation....

  12. Modeling Complex Systems

    CERN Document Server

    Boccara, Nino

    2010-01-01

    Modeling Complex Systems, 2nd Edition, explores the process of modeling complex systems, providing examples from such diverse fields as ecology, epidemiology, sociology, seismology, and economics. It illustrates how models of complex systems are built and provides indispensable mathematical tools for studying their dynamics. This vital introductory text is useful for advanced undergraduate students in various scientific disciplines, and serves as an important reference book for graduate students and young researchers. This enhanced second edition includes: . -recent research results and bibliographic references -extra footnotes which provide biographical information on cited scientists who have made significant contributions to the field -new and improved worked-out examples to aid a student’s comprehension of the content -exercises to challenge the reader and complement the material Nino Boccara is also the author of Essentials of Mathematica: With Applications to Mathematics and Physics (Springer, 2007).

  13. Investigation on the influence of metal ion impurities on the complexation behavior of generator produced {sup 90}Y with different bifunctional chelators

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Usha; Gamre, Naresh; Chakravarty, Rubel; Pillai, Maroor Raghavan Ambikalmajan; Dash, Ashutosh [Bhabha Atomic Research Centre, Trombay, Mumbai (India). Radiopharmaceuticals Div.

    2014-07-01

    While the {sup 90}Sr/{sup 90}Y generator is the exclusive source of obtaining 'no carrier added' {sup 90}Y for targeted therapy, the presence of trace metals in the radiolabeling solutions poses a serious challenge owing to their ability to diminish the {sup 90}Y complexation yields with bifunctional chelators (BFCs). p-SCN-Bn-PCTA is a novel ligand having faster complexation kinetics with a number of radiometals. In this work, a systematic investigation was performed to evaluate the chelating ability of p-SCN-Bn-PCTA for {sup 90}Y and the influence of trace metal ions on it's complexation with {sup 90}Y in comparison to p-SCN-Bn-DTPA and p-SCN-Bn-DOTA using {sup 90}YCl{sub 3} obtained from an electrochemical generator. Results from our study indicate that while p-SCN-Bn-PCTA gave very good radiolabeling yields with {sup 90}Y when the reaction was carried out by heating for few minutes, it was most sensitive to the presence of trace metals, especially Fe(III). An independent and useful observation is that p-SCN-Bn-PCTA could be considered as the ligand of choice for assessing the chemical purity of generator derived {sup 90}Y.

  14. Chelating polymeric membranes

    KAUST Repository

    Peinemann, Klaus-Viktor; Villalobos Vazquez de la Parra, Luis Francisco; Hilke, Roland

    2015-01-01

    microporous chelating polymeric membrane. Embodiments include, but are not limited to, microporous chelating polymeric membranes, device comprising the membranes, and methods of using and making the same.

  15. Modeling Complex Systems

    International Nuclear Information System (INIS)

    Schreckenberg, M

    2004-01-01

    This book by Nino Boccara presents a compilation of model systems commonly termed as 'complex'. It starts with a definition of the systems under consideration and how to build up a model to describe the complex dynamics. The subsequent chapters are devoted to various categories of mean-field type models (differential and recurrence equations, chaos) and of agent-based models (cellular automata, networks and power-law distributions). Each chapter is supplemented by a number of exercises and their solutions. The table of contents looks a little arbitrary but the author took the most prominent model systems investigated over the years (and up until now there has been no unified theory covering the various aspects of complex dynamics). The model systems are explained by looking at a number of applications in various fields. The book is written as a textbook for interested students as well as serving as a comprehensive reference for experts. It is an ideal source for topics to be presented in a lecture on dynamics of complex systems. This is the first book on this 'wide' topic and I have long awaited such a book (in fact I planned to write it myself but this is much better than I could ever have written it!). Only section 6 on cellular automata is a little too limited to the author's point of view and one would have expected more about the famous Domany-Kinzel model (and more accurate citation!). In my opinion this is one of the best textbooks published during the last decade and even experts can learn a lot from it. Hopefully there will be an actualization after, say, five years since this field is growing so quickly. The price is too high for students but this, unfortunately, is the normal case today. Nevertheless I think it will be a great success! (book review)

  16. Modeling complexes of modeled proteins.

    Science.gov (United States)

    Anishchenko, Ivan; Kundrotas, Petras J; Vakser, Ilya A

    2017-03-01

    Structural characterization of proteins is essential for understanding life processes at the molecular level. However, only a fraction of known proteins have experimentally determined structures. This fraction is even smaller for protein-protein complexes. Thus, structural modeling of protein-protein interactions (docking) primarily has to rely on modeled structures of the individual proteins, which typically are less accurate than the experimentally determined ones. Such "double" modeling is the Grand Challenge of structural reconstruction of the interactome. Yet it remains so far largely untested in a systematic way. We present a comprehensive validation of template-based and free docking on a set of 165 complexes, where each protein model has six levels of structural accuracy, from 1 to 6 Å C α RMSD. Many template-based docking predictions fall into acceptable quality category, according to the CAPRI criteria, even for highly inaccurate proteins (5-6 Å RMSD), although the number of such models (and, consequently, the docking success rate) drops significantly for models with RMSD > 4 Å. The results show that the existing docking methodologies can be successfully applied to protein models with a broad range of structural accuracy, and the template-based docking is much less sensitive to inaccuracies of protein models than the free docking. Proteins 2017; 85:470-478. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

  17. Monochloro non-bridged half-metallocene-type zirconium complexes containing phosphine oxide-(thio)phenolate chelating ligands as efficient ethylene polymerization catalysts.

    Science.gov (United States)

    Tang, Xiao-Yan; Wang, Yong-Xia; Liu, San-Rong; Liu, Jing-Yu; Li, Yue-Sheng

    2013-01-14

    A series of novel monochloro half-zirconocene complexes containing phosphine oxide-(thio)phenolate chelating ligands of the type, ClCp'Zr[X-2-R(1)-4-R(2)-6-(Ph(2)P=O)C(6)H(2)](2) (Cp' = C(5)H(5), 2a: X = O, R(1) = Ph, R(2) = H; 2b: X = O, R(1) = F, R(2) = H; 2c: X = O, R(1) = (t)Bu, R(2) = H; 2d: X = O, R(1) = R(2) = (t)Bu; 2e: X = O, R(1) = SiMe(3), R(2) = H; 2f: X = S, R(1) = SiMe(3), R(2) = H; Cp' = C(5)Me(5), 2g: X = O, R(1) = SiMe(3), R(2) = H), have been synthesized in high yields. These complexes were identified by (1)H {(13)C} NMR and elemental analyses. Structures for 2b, 2c and 2f were further confirmed by X-ray crystallography. Structural characterization of these complexes reveals crowded environments around the zirconium. Complexes 2b and 2c adopt six-coordinate, distorted octahedral geometry around the zirconium center, in which the equatorial positions are occupied by three oxygen atoms of two chelating phosphine oxide-bridged phenolate ligands and a chlorine atom. The cyclopentadienyl ring and one oxygen atom of the ligand are coordinated on the axial position. Complex 2f also folds a six-coordinate, distorted octahedral geometry around the Zr center, consisting of a Cp-Zr-O (in P=O) axis [177.16°] and a distorted plane of two sulfur atoms and one oxygen atom of two chelating phosphine oxide-bridged thiophenolate ligands as well as a chlorine atom. When activated by modified methylaluminoxane (MMAO), all the complexes exhibited high activities towards ethylene polymerization at high temperature (75 °C), giving high molecular weight polymers with unimodal molecular weight distribution. The formation of 14-electron, cationic metal alkyl species might come from the Zr-O (in phenol ring) bond cleavage based on the DFT calculations study.

  18. Bowl adamanzanes--bicyclic tetraamines: syntheses and crystal structures of complexes with cobalt(III) and chelating coordinated oxo-anions.

    Science.gov (United States)

    Broge, Louise; Søtofte, Inger; Jensen, Kristian; Jensen, Nicolai; Pretzmann, Ulla; Springborg, Johan

    2007-09-14

    Seven cobalt(III) complexes of the macrobicyclic tetraamine ligand [2(4).3(1)]adamanzane ([2(4).3(1)]adz) are reported along with the crystal structure of six of these complexes. The solid state and solution structures are discussed, and a detailed assignment of the NMR spectra of the sulfato complex is provided. Four of the seven complexes contain a chelate coordinating oxo-anion (sulfate, formiate, nitrate, carbonate). Equilibration of these species with the corresponding diaqua complex is generally slow. The rates of equilibration in 5 mol dm(-3) perchloric acid at 25 degrees C have been measured, yielding half lives of 20 min, 10 min and 3 h for the sulfato, formiato and carbonato species respectively. The corresponding reaction for the nitrato complex occurs with a half life of less than 3 min. The concentration acid dissociation constant for the Co([2(4).3(1)]adz)(HCO(3))(2+) ion has been measured to K(a) = 0.33 mol dm(-3) [25 degrees C, I = 2 mol dm(-3)] and K(a) = 0.15 mol dm(-3) [25 degrees C, I = 5 mol dm(-3)]. The propensity for coordination of sulfate was found to be large enough for a quantitative conversion of the carbonato complex to the sulfato complex to occur in 3 mol dm(-3) triflic acid containing a small sulfate contamination. On this basis the decarboxylation in 5 mol dm(-3) triflic acid of the corresponding cobalt(III) carbonato complex of the larger macrobicyclic tetraamine ligand [3(5)]adz was reinvestigated and found to lead to the sulfato complex as well. The difference in exchange rate of the oxo-anion ligands for the cobalt(III) complexes of the two adamanzane ligands is discussed and attributed to fundamental differences in the molecular structure where an inverted configuration of the secondary non-bridged amine groups is seen for the complexes of the larger [3(5)]adz ligand. The high affinity for chelating coordination of oxo-anions for these two cobalt(iii)-adamanzane-moieties is rationalised on basis of the N-Co-N angles. N

  19. Investigation on the influence of metal ion impurities on the complexation behavior of generator produced {sup 90}Y with bifunctional chelators

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Usha; Gamre, Naresh; Dash, Ashutosh [Isotope Applications and Radiopharmaceuticals Division, Bhabha Atomic Research Centre, Mumbai (India)

    2014-05-01

    The {sup 90}Sr/ {sup 90}Y generator is the exclusive source of 'no carrier added' {sup 90}Y for targeted therapy. However, the concomitant presence of trace metals diminishes the complexation of {sup 90}Y with bifunctional chelators (BFCs). A systematic investigation was performed to evaluate the influence of trace metals on the complexation of {sup 90}Y (from an electrochemical generator) with BFCs such as p-SCN-Bn-PCTA, p-SCN-Bn-DTPA and p-SCN-Bn-DOTA. Our study indicates that while p-SCN-Bn-DTPA was least affected by most of the trace metals studied, p-SCN-Bn-PCTA was most sensitive to their presence and hence could be the ligand of choice for assessing the chemical purity of generator derived {sup 90}Y. (author)

  20. Predictive Surface Complexation Modeling

    Energy Technology Data Exchange (ETDEWEB)

    Sverjensky, Dimitri A. [Johns Hopkins Univ., Baltimore, MD (United States). Dept. of Earth and Planetary Sciences

    2016-11-29

    Surface complexation plays an important role in the equilibria and kinetics of processes controlling the compositions of soilwaters and groundwaters, the fate of contaminants in groundwaters, and the subsurface storage of CO2 and nuclear waste. Over the last several decades, many dozens of individual experimental studies have addressed aspects of surface complexation that have contributed to an increased understanding of its role in natural systems. However, there has been no previous attempt to develop a model of surface complexation that can be used to link all the experimental studies in order to place them on a predictive basis. Overall, my research has successfully integrated the results of the work of many experimentalists published over several decades. For the first time in studies of the geochemistry of the mineral-water interface, a practical predictive capability for modeling has become available. The predictive correlations developed in my research now enable extrapolations of experimental studies to provide estimates of surface chemistry for systems not yet studied experimentally and for natural and anthropogenically perturbed systems.

  1. Polystochastic Models for Complexity

    CERN Document Server

    Iordache, Octavian

    2010-01-01

    This book is devoted to complexity understanding and management, considered as the main source of efficiency and prosperity for the next decades. Divided into six chapters, the book begins with a presentation of basic concepts as complexity, emergence and closure. The second chapter looks to methods and introduces polystochastic models, the wave equation, possibilities and entropy. The third chapter focusing on physical and chemical systems analyzes flow-sheet synthesis, cyclic operations of separation, drug delivery systems and entropy production. Biomimetic systems represent the main objective of the fourth chapter. Case studies refer to bio-inspired calculation methods, to the role of artificial genetic codes, neural networks and neural codes for evolutionary calculus and for evolvable circuits as biomimetic devices. The fifth chapter, taking its inspiration from systems sciences and cognitive sciences looks to engineering design, case base reasoning methods, failure analysis, and multi-agent manufacturing...

  2. NMR study of heteroligand lanthanide complexes. Structure and stoichiometry of chelates of cerium subgroup with 18-member polyethers

    International Nuclear Information System (INIS)

    Bajbalov, S.P.; Kriger, Yu.G.

    1993-01-01

    Different ligand complexes of lanthanides were studied by the method of 1 H NMR, the results being presented. The literature data on the study of complexes of the class in solution were generalized. Detection of lanthanide-induced splitting of group CH 2 diastereotopic proton signals of macrocyclic polyethers in the complexes is enough to identify kinetically stable complexes, having inclusive type structure. 16 refs., 2 figs., 2 tabs

  3. AAZTA: an ideal chelating agent for the development of {sup 44}Sc PET imaging agents

    Energy Technology Data Exchange (ETDEWEB)

    Nagy, Gabor; Szikra, Dezso; Trencsenyi, Gyoergy [Scanomed Ltd., Debrecen (Hungary); University of Debrecen, Medical Imaging Clinic (Hungary); Fekete, Aniko [University of Debrecen, Medical Imaging Clinic (Hungary); Garai, Ildiko [Scanomed Ltd., Debrecen (Hungary); Giani, Arianna M.; Negri, Roberto [Dipartimento di Scienze del Farmaco, Universita del Piemonte Orientale, Novara (Italy); Masciocchi, Norberto [Dipartimento di Scienza e Alta Tecnologia e To.Sca.Lab, Universita degli Studi dell' Insubria, Como (Italy); Maiocchi, Alessandro; Uggeri, Fulvio [Bracco Imaging spa, Bracco Research Centre, Colleretto Giacosa (Italy); Toth, Imre [Department of Inorganic and Analytical Chemistry, University of Debrecen (Hungary); Aime, Silvio [Dipartimento di Biotecnologie Molecolari e Scienze della Salute, Centro di Imaging Molecolare e Preclinico, Universita degli Studi di Torino (Italy); Giovenzana, Giovanni B. [Dipartimento di Scienze del Farmaco, Universita del Piemonte Orientale, Novara (Italy); CAGE Chemicals srl, Novara (Italy); Baranyai, Zsolt [Bracco Imaging spa, Bracco Research Centre, Colleretto Giacosa (Italy); Department of Inorganic and Analytical Chemistry, University of Debrecen (Hungary)

    2017-02-13

    Unprecedented fast and efficient complexation of Sc{sup III} was demonstrated with the chelating agent AAZTA (AAZTA=1,4-bis(carboxymethyl)-6-[bis(carboxymethyl)] amino-6-methylperhydro-1,4-d iazepine) under mild experimental conditions. The robustness of the {sup 44}Sc(AAZTA){sup -} chelate and conjugated biomolecules thereof is further shown by in vivo PET imaging in healthy and tumor mice models. The new results pave the way towards development of efficient Sc-based radiopharmaceuticals using the AAZTA chelator. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Red–yellow electroluminescence, yellow–green photoluminescence of novel N, O donor ligands–chelated zirconium (IV) complexes

    International Nuclear Information System (INIS)

    Shahroosvand, Hashem; Nasouti, Fahimeh; Mohajerani, Ezeddin; Khabbazi, Amir

    2013-01-01

    In this paper, eight new zirconium complexes with 1,2,4,5-benzenetetracarboxylic acid (H 4 btec), 1,10-phenanthroline (phen) and 4,7-diphenyl–1,10-phenanthroline (Bphen), were prepared and used as light emitting material in fabricated OLEDs. The structures of these complexes were characterized by UV–vis, FT-IR spectroscopy, 1 H-NMR, CHN and ICP–AES. A yellow–green photoluminescence (PL) emission with a red shift compared to the PVK:PBD blend was observed. Devices with Zr complexes with the structure ITO/PEDOT:PSS/PVK:PBD/zirconium complex/Al emitted a yellow–red light originating from the Zr complexes. We believe that electroplex occurring at PVK–Zr complex interface is responsible for the red emission in the EL of the device. - Highlights: ► Novel photoluminescence zirconium (IV) complexes with hole transport ligands are synthesized. ► Yellow–green photoluminescence emission is shown red shift rather than PVK:PBD blend. ► The control of the emission properties of OLED devices is explored by adding of π-extended ligands such as Bphen. ► El spectra are shown a red shift of the emission bands in respond to the addition of Π-conjugated ligands. ► Electroplex emission at PVK–Zr complex is proposed.

  5. Red-yellow electroluminescence, yellow-green photoluminescence of novel N, O donor ligands-chelated zirconium (IV) complexes

    Energy Technology Data Exchange (ETDEWEB)

    Shahroosvand, Hashem, E-mail: shahroos@znu.ac.ir [Chemistry Department, University of Zanjan, Zanjan (Iran, Islamic Republic of); Nasouti, Fahimeh [Chemistry Department, University of Zanjan, Zanjan (Iran, Islamic Republic of); Mohajerani, Ezeddin; Khabbazi, Amir [Laser and Plasma Research Institute, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

    2013-03-15

    In this paper, eight new zirconium complexes with 1,2,4,5-benzenetetracarboxylic acid (H{sub 4}btec), 1,10-phenanthroline (phen) and 4,7-diphenyl-1,10-phenanthroline (Bphen), were prepared and used as light emitting material in fabricated OLEDs. The structures of these complexes were characterized by UV-vis, FT-IR spectroscopy, {sup 1}H-NMR, CHN and ICP-AES. A yellow-green photoluminescence (PL) emission with a red shift compared to the PVK:PBD blend was observed. Devices with Zr complexes with the structure ITO/PEDOT:PSS/PVK:PBD/zirconium complex/Al emitted a yellow-red light originating from the Zr complexes. We believe that electroplex occurring at PVK-Zr complex interface is responsible for the red emission in the EL of the device. - Highlights: Black-Right-Pointing-Pointer Novel photoluminescence zirconium (IV) complexes with hole transport ligands are synthesized. Black-Right-Pointing-Pointer Yellow-green photoluminescence emission is shown red shift rather than PVK:PBD blend. Black-Right-Pointing-Pointer The control of the emission properties of OLED devices is explored by adding of {pi}-extended ligands such as Bphen. Black-Right-Pointing-Pointer El spectra are shown a red shift of the emission bands in respond to the addition of {Pi}-conjugated ligands. Black-Right-Pointing-Pointer Electroplex emission at PVK-Zr complex is proposed.

  6. Synthesis and functionalization of bifunctional chelates for 64Cu complexation for their applications by positron emission tomography (PET) imaging and radiotherapy

    International Nuclear Information System (INIS)

    Roux, Amandine

    2014-01-01

    This work aimed to develop a new family of bis-pidine-type ligands for copper(II) complexation with applications in Positron Emission Tomography (PET). Indeed, copper 64 is a radioelement whose study in PET imaging is booming. Bis-pidines have the benefit of having a rigid and pre-organized structure for complexation of a large number of transition metals. In this work we present the synthesis and optimization of new ligands whose structural and physico-chemical properties have been studied. One ligand showed very good results because it possesses all of kinetic and thermodynamic parameters which are necessary for its application to PET imaging. Different strategies of functionalization have been studied to obtain bifunctional chelates. A lysine derivative has been coupled to a maleimide function (regio-selective of cysteines), to abiotine (which displays a strong affinity for streptavidin) or to a Bodipy pattern for obtaining a bimodal probe (UV-visible and PET). Finally, we present an extension of this bis-pidine family by increasing the number of coordination functions or by synthesizing tricyclic compounds to modulate the selectivity of these molecules. (author)

  7. Synthesis, structures, and electroluminescent properties of scandium N,O-chelated complexes toward near-white organic light-emitting diodes.

    Science.gov (United States)

    Katkova, Marina A; Balashova, Tatyana V; Ilichev, Vasilii A; Konev, Alexey N; Isachenkov, Nikolai A; Fukin, Georgy K; Ketkov, Sergey Yu; Bochkarev, Mikhail N

    2010-06-07

    Three members of a new class of electroluminescent, neutral, and monomeric scandium N,O-chelate complexes, namely, Sc(III)-tris-2-(2-benzoimidazol-2-yl)phenolate (1), Sc(III)-tris-2-(2-benzoxyazol-2-yl)phenolate (2), and Sc(III)-tris-2-(2-benzothiazol-2-yl)phenolate (3), have been prepared and X-ray characterized. DFT calculations have been performed. In contrast to the most frequently applied dual or multiple dopants in multilayer white OLED devices, all our simpler devices with the configuration of indium tin oxide/N,N'-bis(3-methylphenyl)-N,N'-diphenylbenzidine/neat scandium complex/Yb exhibit close to near-white emission with a blue hue (CIE(x,y) = 0.2147, 0.2379) in the case of 1, a cyan hue (0.2702, 0.3524) in the case of 2, and a yellowish hue (0.3468; 0.4284) in the case of 3.

  8. Coordination of two high-affinity hexamer peptides to copper(II) and palladium(II) models of the peptide-metal chelation site on IMAC resins.

    Science.gov (United States)

    Chen, Y; Pasquinelli, R; Ataai, M; Koepsel, R R; Kortes, R A; Shepherd, R E

    2000-03-20

    The coordination of peptides Ser-Pro-His-His-Gly-Gly (SPHHGG) and (His)6 (HHHHHH) to [PdII(mida)(D2O)] (mida2- = N-methyliminodiacetate) was studied by 1H NMR as model reactions for CuII(iminodiacetate)-immobilized metal affinity chromatography (IMAC) sites. This is the first direct physical description of peptide coordination for IMAC. A three-site coordination is observed which involves the first, third, and fourth residues along the peptide chain. The presence of proline in position 2 of SPHHGG achieves the best molecular mechanics and bonding angles in the coordinated peptide and enhances the interaction of the serine amino nitrogen. Histidine coordination of H1, H3, and H4 of (His)6 and H3 and H4 of SPHHGG was detected by 1H NMR contact shifts and H/D exchange of histidyl protons. The EPR spectra of SPHHGG and HHHHHH attached to the [CuII(mida)] unit were obtained for additional modeling of IMAC sites. EPR parameters of the parent [Cu(mida)(H2O)2] complex are representative: gzz = 2.31; gyy = 2.086; gxx = 2.053; A parallel = 161G; AN = 19G (three line, one N coupling). Increased rhombic distortion is detected relative to the starting aqua complex in the order of [Cu(mida)L] for distortion of HHHHHH > SPHHGG > (H2O)2. The lowering of symmetry is also seen in the decrease in the N-shf coupling, presumably to the imino nitrogen of mida2- in the order 19 G (H2O), 16 G (SPHHGG) and 11 G (HHHHHH). Visible spectra of the [Cu(mida)(SPHHGG)] and [Cu(mida)(HHHHHH)] as a function of pH indicate coordination of one histidyl donor at ca. 4.5, two in the range of pH 5-7, and two chelate ring attachments involving the terminal amino donor for SPHHGG or another histidyl donor of HHHHHH in the pH domain of 7-8 in agreement with the [PdII(mida)L] derivatives which form the two-chelate-ring attachment even at lower pH as shown by the 1H NMR methods.

  9. Ruthenium(II) arene complexes with chelating chloroquine analogue ligands: Synthesis, characterization and in vitro antimalarial activity†

    Science.gov (United States)

    Glans, Lotta; Ehnbom, Andreas; de Kock, Carmen; Martínez, Alberto; Estrada, Jesús; Smith, Peter J.; Haukka, Matti; Sánchez-Delgado, Roberto A.; Nordlander, Ebbe

    2012-01-01

    Three new ruthenium complexes with bidentate chloroquine analogue ligands, [Ru(η6-cym)(L1)Cl]Cl (1, cym = p-cymene, L1 = N-(2-((pyridin-2-yl)methylamino)ethyl)-7-chloroquinolin-4-amine), [Ru(η6-cym)(L2)Cl]Cl (2, L2 = N-(2-((1-methyl-1H-imidazol-2-yl)methylamino)ethyl)-7-chloroquinolin-4-amine) and [Ru(η6-cym)(L3)Cl] (3, L3 = N-(2-((2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine) have been synthesized and characterized. In addition, the X-ray crystal structure of 2 is reported. The antimalarial activity of complexes 1–3 and ligands L1, L2 and L3, as well as the compound N-(2-(bis((pyridin-2-yl)methyl)amino)ethyl)-7-chloroquinolin-4-amine (L4), against chloroquine sensitive and chloroquine resistant Plasmodium falciparum malaria strains was evaluated. While 1 and 2 are less active than the corresponding ligands, 3 exhibits high antimalarial activity. The chloroquine analogue L2 also shows good activity against both the choloroquine sensitive and the chloroquine resistant strains. Heme aggregation inhibition activity (HAIA) at an aqueous buffer/n-octanol interface (HAIR50) and lipophilicity (D, as measured by water/n-octanol distribution coefficients) have been measured for all ligands and metal complexes. A direct correlation between the D and HAIR50 properties cannot be made because of the relative structural diversity of the complexes, but it may be noted that these properties are enhanced upon complexation of the inactive ligand L3 to ruthenium, to give a metal complex (3) with promising antimalarial activity. PMID:22249579

  10. Mono and dinuclear iridium, rhodium and ruthenium complexes containing chelating carboxylato pyrazine ligands: Synthesis, molecular structure and electrochemistry

    Czech Academy of Sciences Publication Activity Database

    Govindaswamy, P.; Therrien, B.; Süss-Fink, G.; Štěpnička, P.; Ludvík, Jiří

    2007-01-01

    Roč. 692, č. 8 (2007), s. 1661-1671 ISSN 0022-328X R&D Projects: GA MŠk LC510; GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : dinuclear complexes * iridium * rhodium * ruthenium * electrochemistry Subject RIV: CG - Electrochemistry Impact factor: 2.168, year: 2007

  11. Spectroscopy, modeling and computation of metal chelate solubility in supercritical CO2. Annual progress report, September 15, 1996 - September 14, 1997

    International Nuclear Information System (INIS)

    Brennecke, J.F.; Chateauneuf, J.E.; Stadtherr, M.A.

    1997-01-01

    'This progress report contains (1) a statement of the objectives of the overall project, (2) a discussion of the results obtained during the first year of the three year grant period, (3) a summary, (4) a description of the future work that will be pursued during the next year, and (5) accounting information. This is followed by the literature cited and the pertinent tables and figures. The overall objectives of this project are to gain a fundamental understanding of the solubility and stability of metal chelates in supercritical CO 2 . Extraction with CO 2 is a excellent way to remove organic compounds from soils, sludges and aqueous solutions and recent research has demonstrated that together with chelating agents it is a viable way to remove metals, as well. The authors seek to gain fundamental knowledge that is vital to computing phase behavior, and modeling and designing processes using CO 2 to separate organics and metal compounds from DOE mixed wastes. The overall program is a comprehensive one to measure local solvation of metal chelates and to determine metal chelate stability in supercritical fluid mixtures using UV-vis and FTIR spectroscopy. The spectroscopic studies provide information on the solution microstructure, which they are using in concert with their own and published solubility data to evaluate and develop thermodynamic models of the solubility behavior. Finally, they are implementing a more reliable computational technique, based on interval mathematics, to compute the phase equilibria using the thermodynamic models. This fundamental information about metal chelate stability and solubility in supercritical CO 2 is important in the design of processes using CO 2 to extract components from mixed wastes and in determining the optimum operating conditions.'

  12. Structures and Redox Properties of Metal Complexes of the Electron-Deficient Diphosphine Chelate Ligand R,R-QuinoxP

    Czech Academy of Sciences Publication Activity Database

    Das, A. K.; Bulak, E.; Sarkar, B.; Lissner, F.; Schleid, T.; Niemeyer, M.; Fiedler, Jan; Kaim, W.

    2008-01-01

    Roč. 27, č. 2 (2008), s. 218-223 ISSN 0276-7333 R&D Projects: GA MŠk OC 139; GA MŠk OC 140 Institutional research plan: CEZ:AV0Z40400503 Keywords : 2,3-bis(tert-butylmethylphosphino)quinoxaline * radical complexes * phosphine ligand Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.815, year: 2008

  13. Csbnd H⋯Ni and Csbnd H⋯π(chelate) interactions in nickel(II) complexes involving functionalized dithiocarbamates and triphenylphosphine

    Science.gov (United States)

    Sathiyaraj, E.; Thirumaran, S.; Selvanayagam, S.; Sridhar, B.; Ciattini, Samuele

    2018-05-01

    New bis(N-benzyl-N-substituted benzyldithiocarbamato-S,S‧)nickel(II) (1-3) and (N-benzyl-N-substituted benzyldithiocarbamato-S,S‧)(isothiocyanato-N)- (triphenylphosphane)nickel(II) (4-6) [where substituted benzyl = 2-HOsbnd C6H4sbnd CH2sbnd (1,4), 3-HOsbnd C6H4sbnd CH2sbnd (2,5), 4-Fsbnd C6H4sbnd CH2sbnd (3,6)] were synthesized and characterized using IR, electronic, and NMR (1H and 13C) spectra. X-ray structural analysis of homoleptic complex (1) and heteroleptic complexes (5 and 6) confirmed the presence of four coordinated nickel in a distorted square planar arrangement with NiS4 and NiS2PN chromophores, respectively. The νC-S stretching vibrations are observed around 990 cm-1 without any splitting supporting the bidentate coordination of the dithiocarbamate ligand. Electronic spectral studies of all the complexes (1-6) indicate that the geometry of the nickel atom is probably square planar. NMR spectra of all homoleptic and heteroleptic complexes (1-6) reveal a weak signal associated with the backbone carbon (N13CS2) in the region 204.0-210.0 ppm with a weak intensity characteristic of the quaternary carbon signals. The greater trans influence of triphenylphosphine in complexes 5 and 6 is supported by the long Nisbnd S distance compared to other Nisbnd S distance which is opposite to the NCS- ligand. In the structure of complex 5, C-H⋯π(chelate) interactions results in polymeric chain. Both structures show intramolecular Ni⋯H interactions but that on 6 is the strongest. C-H⋯π interactions are also found in 1, 5 and 6. Hirshfeld surface analysis and the associated 2D fingerprint plots of 1, 5 and 6 have been studied to evaluate intermolecular interactions. The molecular geometries of complexes 1, 5 and 6 have been optimized by abinitio HF method using LANL2DZ program.

  14. Spectroscopic, electrochemical and photovoltaic properties of Pt(ii) and Pd(ii) complexes of a chelating 1,10-phenanthroline appended perylene diimide.

    Science.gov (United States)

    Işık Büyükekşi, Sebile; Şengül, Abdurrahman; Erdönmez, Seda; Altındal, Ahmet; Orman, Efe Baturhan; Özkaya, Ali Rıza

    2018-02-20

    In this study, a bis-chelating bridging perylene diimide ditopic ligand, namely N,N'-di(1,10-phenanthroline)-1,6,7,12-tetrakis-(4-methoxyphenoxy)perylene tetracarboxylic acid diimide (1), was synthesized and characterized. Further reactions of 1 with d 8 metal ions such as Pt(ii) and Pd(ii) having preferential square-planar geometry afforded the novel triads [(Cl 2 )M(ii)-(1)-M(ii)(Cl 2 )] where M(ii) = Pt(ii) (2), and Pd(ii) (3), respectively. The isolated triads and the key precursor were fully characterized by FT-IR, 1D-NMR ( 1 H NMR and 13 C DEPT NMR), 2D-NMR ( 1 H- 1 H COSY, 1 H- 13 C HSQC, 1 H- 13 C HMBC), MALDI-TOF mass and UV/Vis spectroscopy. The electrochemical properties of 1, 2 and 3 were investigated by cyclic voltammetry as well as in situ spectroelectrochemistry and also in situ electrocolorimetric measurements. These compounds were shown to exhibit net colour changes suitable for electrochromic applications. The compounds exhibited remarkably narrow HOMO-LUMO gaps, leading to their ease of reduction at low negative potentials. More importantly, dye-sensitized solar cells (DSSCs) were also fabricated using 1-3 to clarify the potential use of these complexes as a sensitizer. Analysis of the experimental data indicated that 2 has good potential as a sensitizer material for DSSCs.

  15. Influence of structural and surface properties of whey-derived peptides on zinc-chelating capacity, and in vitro gastric stability and bioaccessibility of the zinc-peptide complexes.

    Science.gov (United States)

    Udechukwu, M Chinonye; Downey, Brianna; Udenigwe, Chibuike C

    2018-02-01

    Gastrointestinal stability of zinc-peptide complexes is essential for zinc delivery. As peptide surface charge can influence their metal complex stability, we evaluated the zinc-chelating capacity and stability of zinc complexes of whey protein hydrolysates (WPH), produced with Everlase (WPH-Ever; ζ-potential, -39mV) and papain (WPH-Pap; ζ-potential, -7mV), during simulated digestion. WPH-Ever had lower amount of zinc-binding amino acids but showed higher zinc-chelating capacity than WPH-Pap. This is attributable to the highly anionic surface charge of WPH-Ever for electrostatic interaction with zinc. Release of zinc during peptic digestion was lower for WPH-Ever-zinc, and over 50% of zinc remained bound in both peptide complexes after peptic-pancreatic digestion. Fourier transform infrared spectroscopy suggests the involvement of carboxylate ion, and sidechain carbon-oxygen of aspartate/glutamate and serine/threonine in zinc-peptide complexation. The findings indicate that strong zinc chelation can promote gastric stability and impede intestinal release, for peptides intended for use as dietary zinc carriers. Copyright © 2017 Elsevier Ltd. All rights reserved.

  16. Chiral sensing of amino acids and proteins chelating with Eu-III complexes by Raman optical activity spectroscopy

    Czech Academy of Sciences Publication Activity Database

    Wu, Tao; Kessler, Jiří; Bouř, Petr

    2016-01-01

    Roč. 18, č. 34 (2016), s. 23803-23811 ISSN 1463-9076 R&D Projects: GA ČR(CZ) GJ16-08764Y; GA ČR(CZ) GA16-05935S; GA ČR GA15-09072S Institutional support: RVO:61388963 Keywords : circularly polarized luminescence * D-3 lanthanine(III) complexes * free energy calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.123, year: 2016 http://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp03968e

  17. Pyclen Tri-n-butylphosphonate Ester as Potential Chelator for Targeted Radiotherapy: From Yttrium(III) Complexation to (90)Y Radiolabeling.

    Science.gov (United States)

    Le Fur, Mariane; Beyler, Maryline; Lepareur, Nicolas; Fougère, Olivier; Platas-Iglesias, Carlos; Rousseaux, Olivier; Tripier, Raphaël

    2016-08-15

    The Y(3+) complex of PCTMB, the tri-n-butyl phosphonate ester of pyclen (3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-triene), was synthesized as well as its Ho(3+) and Lu(3+) analogues. X-ray diffraction analyses revealed isomorphous dimeric M2(PCTMB)2·9H2O (M = Y, Ho, Lu) structures that crystallize in the centrosymmetric P1̅ triclinic space group. (1)H NMR and UV studies in aqueous solutions indicated that Y(3+) complexation is fast, being quantitative in 167 min at pH 3.8 and in 13 min at pH 5.5 (25 °C, acetate buffer, I = 0.150 M, [Y(3+)] = [PCTMB] = 0.2 mM). (1)H NMR DOSY and photon correlation spectroscopy experiments evidenced the formation of aggregates in chloroform with a bimodal distribution that changes slightly with concentration (11-24 and 240-258 nm). The behavior of the acid-assisted dissociation of the complex of Y(3+) with PCTMB was studied under pseudo-first-order conditions, and the half-life of the [Y(PCTMB)] complex in 0.5 M HCl at 25 °C was found to be 37 min, a value that decreases to 2.6 min in 5 M HCl. The Y(3+) complex of PCTMB is thermodynamically very stable, with a stability constant of log KY-PCTMB = 19.49 and pY = 16.7 measured by potentiometry. (90)Y complexation studies revealed fast radiolabeling kinetics; optimal radiolabeling conditions were obtained for (90)Y in acetate medium, PCTMB at 10(-4) to 10(-2) M in acetate buffer pH = 4.75, 15 min at 45-60 °C. In vitro stability studies in human serum showed that [(90)Y(PCTMB)] is quite stable, with about 90% of the activity still in the form of the radiotracer at 24 h and 80% from 48 h to 72 h. A comparison with other ligands such as PCTA, DOTA, and DTPA already used for in vivo application shows that [(90)Y(PCTMB)] is an interesting lipophilic and neutral analogue of these reference chelates for therapeutic applications in aqueous and nonaqueous media.

  18. Appropriate complexity landscape modeling

    NARCIS (Netherlands)

    Larsen, Laurel G.; Eppinga, Maarten B.; Passalacqua, Paola; Getz, Wayne M.; Rose, Kenneth A.; Liang, Man

    Advances in computing technology, new and ongoing restoration initiatives, concerns about climate change's effects, and the increasing interdisciplinarity of research have encouraged the development of landscape-scale mechanistic models of coupled ecological-geophysical systems. However,

  19. Curcumin protects nigral dopaminergic neurons by iron-chelation in the 6-hydroxydopamine rat model of Parkinson's disease

    Institute of Scientific and Technical Information of China (English)

    Xi-Xun Du; Hua-Min Xu; Hong Jiang; Ning Song; Jun Wang; Jun-Xia Xie

    2012-01-01

    [Objective] Curcumin is a plant polyphenolic compound and a major component of spice turmeric (Curcuma longa).It has been reported to possess free radical-scavenging,iron-chelating,and anti-inflammatory properties in different tissues.Our previous study showed that curcumin protects MES23.5 dopaminergic cells from 6-hydroxydopamine (6-OHDA)-induced neurotoxicity in vitro.The present study aimed to explore this neuroprotective effect in the 6-OHDAlesioned rat model of Parkinson's disease in vivo.[Methods] Rats were given intragastric curcumin for 24 days.6-OHDA lesioning was conducted on day 4 of curcumin treatment.Dopamine content was assessed by high-performance liquid chromatography with electrochemical detection,tyrosine hydroxylase (TH)-containing neurons by immunohistochemistry,and iron-containing cells by Perls' iron staining.[Results] The dopamine content in the striatum and the number of THimmunoreactive neurons decreased after 6-OHDA treatment.Curcumin pretreatment reversed these changes.Further studies demonstrated that 6-OHDA treatment increased the number of iron-staining cells,which was dramatically decreased by curcumin pretreatment.[Conclusion]The protective effects of curcumin against 6-OHDA may be attributable to the ironchelating activity of curcumin to suppress the iron-induced degeneration of nigral dopaminergic neurons.

  20. Chelation in root canal therapy reconsidered.

    Science.gov (United States)

    Zehnder, Matthias; Schmidlin, Patrick; Sener, Beatrice; Waltimo, Tuomas

    2005-11-01

    The aim of this study was to assess interactions of EDTA and citric acid (CA) with sodium hypochlorite (NaOCl), the indispensable endodontic irrigant. Other chelators were simultaneously evaluated as possible alternatives: sodium triphosphate (STP), amino tris methylenephosphonic acid (ATMA), and 1- hydroxyethylidene-1, 1-bisphosphonate (HEBP). Available chlorine was titrated in chelator-NaOCl solutions. All chelators other than HEBP and STP caused an almost complete, immediate loss of available chlorine in solution. Atomic absorbtion spectrometry and SEM evaluation of root canal walls of instrumented teeth indicated that NaOCl had no negative effect on calcium-complexing ability of chelators. STP was too weak a complexing agent to warrant further studies. Finally, CA-, EDTA-, and HEBP-NaOCl mixtures were evaluated for their antimicrobial capacity. Again, EDTA and CA negatively interfered with NaOCl, while HEBP did not.

  1. Neuroprotective effect of the natural iron chelator, phytic acid in a cell culture model of Parkinson's disease

    International Nuclear Information System (INIS)

    Xu Qi; Kanthasamy, Anumantha G.; Reddy, Manju B.

    2008-01-01

    Disrupted iron metabolism and excess iron accumulation has been reported in the brains of Parkinson's disease (PD) patients. Because excessive iron can induce oxidative stress subsequently causing degradation of nigral dopaminergic neurons in PD, we determined the protective effect of a naturally occurring iron chelator, phytic acid (IP6), on 1-methyl-4-phenylpyridinium (MPP + )-induced cell death in immortalized rat mesencephalic/dopaminergic cells. Cell death was induced with MPP + in normal and iron-excess conditions and cytotoxicity was measured by thiazolyl blue tetrazolium bromide (MTT assay) and trypan blue staining. Apoptotic cell death was also measured with caspase-3 activity, DNA fragmentation, and Hoechst nuclear staining. Compared to MPP + treatment, IP6 (30 μmol/L) increased cell viability by 19% (P + treatment was decreased by 55% (P < 0.01) and 52% (P < 0.05), respectively with IP6. Cell survival was increased by 18% (P < 0.05) and 42% (P < 0.001) with 30 and 100 μmol/L of IP6, respectively in iron-excess conditions. A 40% and 52% (P < 0.001) protection was observed in caspase-3 activity with 30 and 100 μmol/L IP6, respectively in iron-excess condition. Similarly, a 45% reduction (P < 0.001) in DNA fragmentation was found with 100 μmol/L IP6. In addition, Hoechst nuclear staining results confirmed the protective effect of IP6 against apoptosis. Similar protection was also observed with the differentiated cells. Collectively, our results demonstrate a significant neuroprotective effect of phytate in a cell culture model of PD

  2. Epidemic modeling in complex realities.

    Science.gov (United States)

    Colizza, Vittoria; Barthélemy, Marc; Barrat, Alain; Vespignani, Alessandro

    2007-04-01

    In our global world, the increasing complexity of social relations and transport infrastructures are key factors in the spread of epidemics. In recent years, the increasing availability of computer power has enabled both to obtain reliable data allowing one to quantify the complexity of the networks on which epidemics may propagate and to envision computational tools able to tackle the analysis of such propagation phenomena. These advances have put in evidence the limits of homogeneous assumptions and simple spatial diffusion approaches, and stimulated the inclusion of complex features and heterogeneities relevant in the description of epidemic diffusion. In this paper, we review recent progresses that integrate complex systems and networks analysis with epidemic modelling and focus on the impact of the various complex features of real systems on the dynamics of epidemic spreading.

  3. 1,5-Diamido-9,10-anthraquinone, a Centrosymmetric Redox-Active Bridge with Two Coupled β-Ketiminato Chelate Functions: Symmetric and Asymmetric Diruthenium Complexes.

    Science.gov (United States)

    Ansari, Mohd Asif; Mandal, Abhishek; Paretzki, Alexa; Beyer, Katharina; Fiedler, Jan; Kaim, Wolfgang; Lahiri, Goutam Kumar

    2016-06-06

    The dinuclear complexes {(μ-H2L)[Ru(bpy)2]2}(ClO4)2 ([3](ClO4)2), {(μ-H2L)[Ru(pap)2]2}(ClO4)2 ([4](ClO4)2), and the asymmetric [(bpy)2Ru(μ-H2L)Ru(pap)2](ClO4)2 ([5](ClO4)2) were synthesized via the mononuclear species [Ru(H3L)(bpy)2]ClO4 ([1]ClO4) and [Ru(H3L)(pap)2]ClO4 ([2]ClO4), where H4L is the centrosymmetric 1,5-diamino-9,10-anthraquinone, bpy is 2,2'-bipyridine, and pap is 2-phenylazopyridine. Electrochemistry of the structurally characterized [1]ClO4, [2]ClO4, [3](ClO4)2, [4](ClO4)2, and [5](ClO4)2 reveals multistep oxidation and reduction processes, which were analyzed by electron paramagnetic resonance (EPR) of paramagnetic intermediates and by UV-vis-NIR spectro-electrochemistry. With support by time-dependent density functional theory (DFT) calculations the redox processes could be assigned. Significant results include the dimetal/bridging ligand mixed spin distribution in 3(3+) versus largely bridge-centered spin in 4(3+)-a result of the presence of Ru(II)-stabilizig pap coligands. In addition to the metal/ligand alternative for electron transfer and spin location, the dinuclear systems allow for the observation of ligand/ligand and metal/metal site differentiation within the multistep redox series. DFT-supported EPR and NIR absorption spectroscopy of the latter case revealed class II mixed-valence behavior of the oxidized asymmetric system 5(3+) with about equal contributions from a radical bridge formulation. In comparison to the analogues with the deprotonated 1,4-diaminoanthraquinone isomer the centrosymmetric H2L(2-) bridge shows anodically shifted redox potentials and weaker electronic coupling between the chelate sites.

  4. Chelating polymeric membranes

    KAUST Repository

    Peinemann, Klaus-Viktor

    2015-01-22

    The present application offers a solution to the current problems associated with recovery and recycling of precious metals from scrap material, discard articles, and other items comprising one or more precious metals. The solution is premised on a microporous chelating polymeric membrane. Embodiments include, but are not limited to, microporous chelating polymeric membranes, device comprising the membranes, and methods of using and making the same.

  5. Investigation of molecular mechanisms of action of chelating drugs on protein-lipid model membranes by X-ray fluorescence

    International Nuclear Information System (INIS)

    Novikova, N. N.; Zheludeva, S. I.; Koval'chuk, M. V.; Stepina, N. D.; Erko, A. I.; Yur'eva, E. A.

    2009-01-01

    Protein-lipid films based on the enzyme alkaline phosphatase were subjected to the action of chelating drugs, which are used for accelerating the removal of heavy metals from the human body, and the elemental composition of the resulting films was investigated. Total-reflection X-ray fluorescence measurements were performed at the Berlin Electron Storage Ring Company for Synchrotron Radiation (BESSY) in Germany. A comparative estimation of the protective effect of four drugs (EDTA, succimer, xydiphone, and mediphon) on membrane-bound enzymes damaged by lead ions was made. The changes in the elemental composition of the protein-lipid films caused by high doses of chelating drugs were investigated. It was shown that state-of-the-art X-ray techniques can, in principle, be used to develop new methods for the in vitro evaluation of the efficiency of drugs, providing differential data on their actions.

  6. Chelation in metal intoxication

    DEFF Research Database (Denmark)

    Aaseth, Jan; Skaug, Marit Aralt; Cao, yang

    2015-01-01

    The present review provides an update of the general principles for the investigation and use of chelating agents in the treatment of intoxications by metals. The clinical use of the old chelators EDTA (ethylenediamine tetraacetate) and BAL (2,3-dimercaptopropanol) is now limited due to the incon......The present review provides an update of the general principles for the investigation and use of chelating agents in the treatment of intoxications by metals. The clinical use of the old chelators EDTA (ethylenediamine tetraacetate) and BAL (2,3-dimercaptopropanol) is now limited due...... to the inconvenience of parenteral administration, their own toxicity and tendency to increase the neurotoxicity of several metals. The hydrophilic dithiol chelators DMSA (meso-2,3-dimercaptosuccinic acid) and DMPS (2,3-dimercapto-propanesulphonate) are less toxic and more efficient than BAL in the clinical treatment...... of heavy metal poisoning, and available as capsules for oral use. In copper overload, DMSA appears to be a potent antidote, although d-penicillamine is still widely used. In the chelation of iron, the thiols are inefficient, since iron has higher affinity for ligands with nitrogen and oxygen, but the new...

  7. Antimalarial iron chelator, FBS0701, shows asexual and gametocyte Plasmodium falciparum activity and single oral dose cure in a murine malaria model.

    Directory of Open Access Journals (Sweden)

    Patricia Ferrer

    Full Text Available Iron chelators for the treatment of malaria have proven therapeutic activity in vitro and in vivo in both humans and mice, but their clinical use is limited by the unsuitable absorption and pharmacokinetic properties of the few available iron chelators. FBS0701, (S3"-(HO-desazadesferrithiocin-polyether [DADFT-PE], is an oral iron chelator currently in Phase 2 human studies for the treatment of transfusional iron overload. The drug has very favorable absorption and pharmacokinetic properties allowing for once-daily use to deplete circulating free iron with human plasma concentrations in the high µM range. Here we show that FBS0701 has inhibition concentration 50% (IC(50 of 6 µM for Plasmodium falciparum in contrast to the IC(50 for deferiprone and deferoxamine at 15 and 30 µM respectively. In combination, FBS0701 interfered with artemisinin parasite inhibition and was additive with chloroquine or quinine parasite inhibition. FBS0701 killed early stage P. falciparum gametocytes. In the P. berghei Thompson suppression test, a single dose of 100 mg/kg reduced day three parasitemia and prolonged survival, but did not cure mice. Treatment with a single oral dose of 100 mg/kg one day after infection with 10 million lethal P. yoelii 17XL cured all the mice. Pretreatment of mice with a single oral dose of FBS0701 seven days or one day before resulted in the cure of some mice. Plasma exposures and other pharmacokinetics parameters in mice of the 100 mg/kg dose are similar to a 3 mg/kg dose in humans. In conclusion, FBS0701 demonstrates a single oral dose cure of the lethal P. yoelii model. Significantly, this effect persists after the chelator has cleared from plasma. FBS0701 was demonstrated to remove labile iron from erythrocytes as well as enter erythrocytes to chelate iron. FBS0701 may find clinically utility as monotherapy, a malarial prophylactic or, more likely, in combination with other antimalarials.

  8. Complexation studies of actinides (U, Pu, Am) with linear polyamino-carboxylate ligands and sidero-chelates; Etudes de la chelation d'actinides (U, Pu, Am) par des ligands polyaminocarboxylate lineaires et des siderochelates d'interet environnemental

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen, L.V.

    2010-11-25

    As part of our research endeavour aimed at developing and improving decontamination processes of wastewater containing alpha emitters, physico-chemical complexation studies of actinides (U, Pu, Am) with organic open-chain ligands such as poly-aminocarboxylic acids (H{sub 4}EDTA) and sidero-chelates (di-hydroxamic acids and desferrioxamine B) have been carried out. Gaining a clear understanding of the coordination properties of the targeted actinides is an essential step towards the selection of the most appropriate chelating agents that will exhibit high uptake efficiencies. EXAFS (Extended X-ray Absorption Fine Structure) measurements at the ESRF synchrotron enabled to elucidate the coordination scheme of uranium and plutonium complexes. Solution thermodynamic investigations were intended to provide valuable information about the nature and the stability of the uranium(VI) and americium(III) complexes prevailing at a given pH in solution. The set of stability constants determined from potentiometric and UV-visible spectrophotometric titrations, allowed to predict the speciation of the selected actinides in presence of the aforementioned ligands and to determine the pH range required for achieving 'ultimate' decontamination. (author) [French] Dans le cadre du developpement et de l'amelioration des procedes de decontamination d'effluents aqueux contamines par des radioelements emetteurs alpha, des etudes physico-chimiques sur la complexation des actinides (U, Pu, Am) avec des ligands organiques tels que des acides polyaminocarboxyliques lineaires (H{sub 4}EDTA) et des siderochelates (acides dihydroxamiques et desferrioxamine B) ont ete effectuees. La comprehension des proprietes de coordination est une etape essentielle pour selectionner les meilleurs agents chelatants qui se montreront efficaces dans le traitement des effluents. Les schemas de coordination des complexes d'uranium et de plutonium avec ces ligands ont ete determines a l

  9. Computational models of complex systems

    CERN Document Server

    Dabbaghian, Vahid

    2014-01-01

    Computational and mathematical models provide us with the opportunities to investigate the complexities of real world problems. They allow us to apply our best analytical methods to define problems in a clearly mathematical manner and exhaustively test our solutions before committing expensive resources. This is made possible by assuming parameter(s) in a bounded environment, allowing for controllable experimentation, not always possible in live scenarios. For example, simulation of computational models allows the testing of theories in a manner that is both fundamentally deductive and experimental in nature. The main ingredients for such research ideas come from multiple disciplines and the importance of interdisciplinary research is well recognized by the scientific community. This book provides a window to the novel endeavours of the research communities to present their works by highlighting the value of computational modelling as a research tool when investigating complex systems. We hope that the reader...

  10. f-Element Ion Chelation in Highly Basic Media

    International Nuclear Information System (INIS)

    Paine, R.T.

    2000-01-01

    A large body of data has been collected over the last fifty years on the chemical behavior of f-element ions. The ions undergo rapid hydrolysis reactions in neutral or basic aqueous solutions that produce poorly understood oxide-hydroxide species; therefore, most of the fundamental f-element solution chemistry has allowed synthetic and separations chemists to rationally design advanced organic chelating ligands useful for highly selective partitioning and separation of f-element ions from complex acidic solution matrices. These ligands and new examples under development allow for the safe use and treatment of solutions containing highly radioactive species. This DOE/EMSP project was undertaken to address the following fundamental objectives: (1) study the chemical speciation of Sr and lanthanide (Ln) ions in basic aqueous media containing classical counter anions found in waste matrices; (2) prepare pyridine N-oxide phosphonates and phosphonic acids that might act as selective chelators for Ln ions in model basic pH waste streams; (3) study the binding of the new chelators toward Ln ions and (4) examine the utility of the chelators as decontamination and dissolution agents under basic solution conditions. The project has been successful in attacking selected aspects of the very difficult problems associated with basic pH solution f-element waste chemistry. In particular, the project has (1) shed additional light on the initial stages of Ln ion sol-gel-precipitate formulation under basic solution conditions; (2) generated new families of pyridine phosphonic acid chelators; (3) characterized the function of the chelators and (4) examined their utility as oxide-hydroxide dissolution agents. These findings have contributed significantly to an improved understanding of the behavior of Ln ions in basic media containing anions found in typical waste sludges as well as to the development of sludge dissolution agents. The new chelating reagents are easily made and could be

  11. Metal regeneration of iron chelates in nitric oxide scrubbing

    Science.gov (United States)

    Chang, S.G.; Littlejohn, D.; Shi, Y.

    1997-08-19

    The present invention relates to a process of using metal particles to reduce NO to NH{sub 3}. More specifically, the invention concerns an improved process to regenerate iron (II) (CHELATE) by reduction of iron (II) (CHELATE) (NO) complex, which process comprises: (a) contacting an aqueous solution containing iron (II) (CHELATE) (NO) with metal particles at between about 20 and 90 C to reduce NO present, produce ammonia or an ammonium ion, and produce free iron (II) (CHELATE) at a pH of between about 3 and 8. The process is useful to remove NO from flue gas and reduce pollution. 34 figs.

  12. Mixed ligand chelates of rare earths in aqueous solution

    International Nuclear Information System (INIS)

    Lakhani, S.U.; Thakur, G.S.; Sangal, S.P.

    1981-01-01

    Mixed ligand chelates of the 1:1 trivalent lanthanoids-EDTA, HEDTA and NTA chelates-1, 2-Dihydroxybenzene (Pyrocatechol) have been investigated at 35degC and 0.2 M ionic strength maintained by NaC10 4 . The formation of mixed ligand chelates has been found in all cases. The formation of mixed ligand chelates with EDTA shows the coordination number of lanthanoids to be eight, while the mixed ligand chelates with HEDTA and NTA shows the coordination number to be seven and six respectively. The stability constants of mixed ligand chelates are smaller than the binary complexes. The order of stability constants with respect to primary ligands follows the order NTA>HEDTA>EDTA. With respect to metal ions the stability constants increases with the decrease in ionic radii such as Gd< Er< Yb. (author)

  13. Complexity-aware simple modeling.

    Science.gov (United States)

    Gómez-Schiavon, Mariana; El-Samad, Hana

    2018-02-26

    Mathematical models continue to be essential for deepening our understanding of biology. On one extreme, simple or small-scale models help delineate general biological principles. However, the parsimony of detail in these models as well as their assumption of modularity and insulation make them inaccurate for describing quantitative features. On the other extreme, large-scale and detailed models can quantitatively recapitulate a phenotype of interest, but have to rely on many unknown parameters, making them often difficult to parse mechanistically and to use for extracting general principles. We discuss some examples of a new approach-complexity-aware simple modeling-that can bridge the gap between the small-scale and large-scale approaches. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Complex Networks in Psychological Models

    Science.gov (United States)

    Wedemann, R. S.; Carvalho, L. S. A. V. D.; Donangelo, R.

    We develop schematic, self-organizing, neural-network models to describe mechanisms associated with mental processes, by a neurocomputational substrate. These models are examples of real world complex networks with interesting general topological structures. Considering dopaminergic signal-to-noise neuronal modulation in the central nervous system, we propose neural network models to explain development of cortical map structure and dynamics of memory access, and unify different mental processes into a single neurocomputational substrate. Based on our neural network models, neurotic behavior may be understood as an associative memory process in the brain, and the linguistic, symbolic associative process involved in psychoanalytic working-through can be mapped onto a corresponding process of reconfiguration of the neural network. The models are illustrated through computer simulations, where we varied dopaminergic modulation and observed the self-organizing emergent patterns at the resulting semantic map, interpreting them as different manifestations of mental functioning, from psychotic through to normal and neurotic behavior, and creativity.

  15. Solvent extraction of anionic chelate complexes of lanthanum(III), europium(III), lutetium(III), scandium(III), and indium(III) with 2-thenoyltrifluoroacetone as ion-pairs with tetrabutylammonium ions

    International Nuclear Information System (INIS)

    Noro, Junji; Sekine, Tatsuya.

    1992-01-01

    The solvent extraction of lanthanum(III), europium(III), lutetium(III), scandium(III), and indium(III) in 0.1 mol dm -3 sodium nitrate solutions with 2-thenoyltrifluoroacetone (Htta) in the absence and presence of tetrabutylammonium ions (tba + ) into carbon tetrachloride was measured. The extraction of lanthanum(III), europium(III), and lutetium(III) was greatly enhanced by the addition of tba + ; this could be explained in terms of the extraction of a ternary complex, M(tta) 4 - tba + . However, the extractions of scandium(III) and indium(III) were nearly the same when tba + was added. The data were treated on the basis of the formation equilibrium of the ternary complex from the neutral chelate, M(tta) 3 , with the extracted ion-pairs of the reagents, tta - tba + , in the organic phase. It was concluded that the degree of association of M(tta) 3 with the ion-pair, tta - tba + , is greater in the order La(tta) 3 ≅ Eu(tta) 3 > Lu(tta) 3 , or that the stability of the ternary complex in the organic phase is higher in the order La(tta) 4 - tba + ≅ Eu(tta) 4 - tba + > Lu(tta) 4 - tba + . This is similar to those of adduct metal chelates of Htta with tributylphosphate (TBP) in synergistic extraction systems. (author)

  16. Complex fluids modeling and algorithms

    CERN Document Server

    Saramito, Pierre

    2016-01-01

    This book presents a comprehensive overview of the modeling of complex fluids, including many common substances, such as toothpaste, hair gel, mayonnaise, liquid foam, cement and blood, which cannot be described by Navier-Stokes equations. It also offers an up-to-date mathematical and numerical analysis of the corresponding equations, as well as several practical numerical algorithms and software solutions for the approximation of the solutions. It discusses industrial (molten plastics, forming process), geophysical (mud flows, volcanic lava, glaciers and snow avalanches), and biological (blood flows, tissues) modeling applications. This book is a valuable resource for undergraduate students and researchers in applied mathematics, mechanical engineering and physics.

  17. Chelation Therapy for Mercury Poisoning

    Directory of Open Access Journals (Sweden)

    Rong Guan

    2009-01-01

    Full Text Available Chelation therapy has been the major treatment for heavy metal poisoning. Various chelating agents have been developed and tested for treatment of heavy metal intoxications, including mercury poisoning. It has been clearly shown that chelating agents could rescue the toxicity caused by heavy metal intoxication, but the potential preventive role of chelating agents against heavy metal poisoning has not been explored much. Recent paper by Siddiqi and colleagues has suggested a protective role of chelating agents against mercury poisoning, which provides a promising research direction for broader application of chelation therapy in prevention and treatment of mercury poisoning.

  18. Comments on chelation therapy

    International Nuclear Information System (INIS)

    Wrenn, M.E.

    1981-01-01

    The primary purpose of actinide chelation is to decrease the risk from radiation-induced cancer. While occupational exposures in the past have mainly involved low specific activity 239 Pu, future exposures will increasingly involve high specific activity plutonium, americium, and curium - all of which clear more rapidly from the lung. This will tend to shift the cancer risk from lung to bone and liver. Although therapy with Ca- or Zn-DTPA rapidly removes 241 Am from the canine, the sub-human primate, and the human liver, improved methods for removal from bone and lung are needed. DTPA can remove 241 Am more easily from the growing skeleton of a child than from the mature skeleton of an adult. Investigators at Karlsruhe are developing chelation agents for oral administration and are investigating the reduction in local dose to bone resulting from chelation therapy

  19. Growth Performance, Mineral Digestibility, and Blood Characteristics of Ostriches Receiving Drinking Water Supplemented with Varying Levels of Chelated Trace Mineral Complex.

    Science.gov (United States)

    Seyfori, Hossein; Ghasemi, Hossein Ali; Hajkhodadadi, Iman; Nazaran, Mohammad Hassan; Hafizi, Maryam

    2018-05-01

    The effects of water supplementation of chelated trace minerals (CTM, which is named Bonzaplex designed with chelate compounds technology) on growth performance, apparent total tract digestibility (ATTD) of minerals, and some blood metabolites, TM, and antioxidant enzyme values in African ostriches were investigated from 8 to 12 months of age. A total of 20 8-month-old ostriches (five birds in five replicate pens) was randomly allocated into one of the following four treatments: (1) control (basal diet + tap water), (2) low CTM (basal diet +100 mg/bird/day CTM powder in tap water), (3) medium CTM (basal diet +1 g/bird/day CTM powder in tap water), and (4) high CTM (basal diet +2 g/bird/day CTM powder in tap water). Compared with control, medium CTM improved (P water can be recommended for improving growth performance, mineral absorption, and antioxidant status of ostriches fed diets containing the recommended levels of inorganic TM.

  20. Model complexity control for hydrologic prediction

    NARCIS (Netherlands)

    Schoups, G.; Van de Giesen, N.C.; Savenije, H.H.G.

    2008-01-01

    A common concern in hydrologic modeling is overparameterization of complex models given limited and noisy data. This leads to problems of parameter nonuniqueness and equifinality, which may negatively affect prediction uncertainties. A systematic way of controlling model complexity is therefore

  1. Chelation Therapy for Mercury Poisoning

    OpenAIRE

    Rong Guan; Han Dai

    2009-01-01

    Chelation therapy has been the major treatment for heavy metal poisoning. Various chelating agents have been developed and tested for treatment of heavy metal intoxications, including mercury poisoning. It has been clearly shown that chelating agents could rescue the toxicity caused by heavy metal intoxication, but the potential preventive role of chelating agents against heavy metal poisoning has not been explored much. Recent paper by Siddiqi and colleagues has suggested a protective role o...

  2. Phenolic aminocarboxylic acids - new chelating agents for modifying gallium-67 biodistribution

    International Nuclear Information System (INIS)

    Hunt, F.C.; Maddalena, D.J.

    1982-01-01

    The chelating agents EDDHA and HBED were synthesised with carboxyl or sulphonyl groups in the phenolic ring to favour urinary excretion on complexing with gallium. Carboxyl EDDMA was administered to tumor-bearing rats, and its concentration in the tumours and other tissues determined by scintigraphic imaging. The chelating agents increase tumour to blood ratios by chelating gallium in vivo. (U.K.)

  3. Phenolic aminocarboxylic acids - new chelating agents for modifying gallium-67 biodistribution

    Energy Technology Data Exchange (ETDEWEB)

    Hunt, F.C.; Maddalena, D.J. (Australian Atomic Energy Commission Research Establishment, Lucas Heights)

    The chelating agents EDDHA and HBED were synthesised with carboxyl or sulphonyl groups in the phenolic ring to favour urinary excretion on complexing with gallium. Carboxyl EDDMA was administered to tumor-bearing rats, and its concentration in the tumours and other tissues determined by scintigraphic imaging. The chelating agents increase tumour to blood ratios by chelating gallium in vivo.

  4. Bifunctional chelates of Rh-105 and Au-199 as potential radiotherapeutic agents

    International Nuclear Information System (INIS)

    Troutner, D.E.; Schlemper, E.O.

    1990-01-01

    Since last year we have: continued the synthesis of pentadentate bifunctional chelating agents based on diethylene triamine; studied the chelation Rh-105, Au-198 (as model for Au-199) and Tc-99m with these agents as well as chelation of Pd-109, Cu-67, In-111, and Co-57 with some of them; synthesized a new class of potential bifunctional chelating agents based on phenylene diamine; investigated the behavior of Au-198 as a model for Au-199; begun synthesis of bifunctional chelating agents based on terpyridly and similar ligands; and continued attempts to produce tetradentate bifunctional chelates based on diaminopropane. Each of these will be addressed in this report

  5. Chelation of di- and trivalent iron with some polyaminopolycarboxylic acids

    International Nuclear Information System (INIS)

    Hafez, M.B.; Sharabi, Nahid; Patti, Francois.

    1979-02-01

    The chelation of di- and trivalent iron with some polyaminopolycarboxylic acids was studied. The influence of pH on the formation of the complex was investigated, the molecular ratio and the stability constants were determined [fr

  6. Nonparametric Bayesian Modeling of Complex Networks

    DEFF Research Database (Denmark)

    Schmidt, Mikkel Nørgaard; Mørup, Morten

    2013-01-01

    an infinite mixture model as running example, we go through the steps of deriving the model as an infinite limit of a finite parametric model, inferring the model parameters by Markov chain Monte Carlo, and checking the model?s fit and predictive performance. We explain how advanced nonparametric models......Modeling structure in complex networks using Bayesian nonparametrics makes it possible to specify flexible model structures and infer the adequate model complexity from the observed data. This article provides a gentle introduction to nonparametric Bayesian modeling of complex networks: Using...

  7. Combined chelation based on glycosyl-mono- and bis-hydroxypyridinones for aluminium mobilization: solution and biodistribution studies.

    Science.gov (United States)

    Chaves, Sílvia; Dron, Paul I; Danalache, Florina A; Sacoto, Diana; Gano, Lurdes; Santos, M Amélia

    2009-11-01

    Taking into account the recognized interest of a poly-pharmacological strategy in chelation therapy, a study of aluminium combined chelation based on 3-hydroxy-4-pyridinone (3,4-HP) compounds with complementary properties, associated to different denticity, size and extrafunctionality, is presented herein. In particular, Al-chelation has been explored, using a tetradentate IDA bis-(3,4-HP) ligand, L, and two N-glycosyl mono-(3,4-HP) derivatives (A or B). Combined complexation studies with the tetradentate and the most promising bidentate ligand (A) evidenced the formation of ternary complexes with high thermodynamic stability (Al-L-A) being the predominant species at physiological pH. In vivo studies on the ability for radiotracer ((67)Ga) removal from loaded mice, as a model of aluminium accumulation in body, have shown that the simultaneous administration to (67)Ga-loaded mice of a mono- and a bis-(3,4-HP) chelator (e.g. A and L) leads to a rapid metal elimination from main organs and whole animal model. This may be rationalized by coadjuvation and eventual synergistic effects, due to complementary accessibility of the chelators to different cellular compartments.

  8. Comparative Evaluation of Using NOTA and DOTA Derivatives as Bifunctional Chelating Agents in the Preparation of 68Ga-Labeled Porphyrin: Impact on Pharmacokinetics and Tumor Uptake in a Mouse Model.

    Science.gov (United States)

    Guleria, Mohini; Das, Tapas; Amirdhanayagam, Jeyachitra; Sarma, Haladhar D; Dash, Ashutosh

    2018-02-01

    Both NOTA (1,4,7-triazacyclononane-1,4,7-triacetic acid) and DOTA (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid) derivatives have been used as bifunctional chelating agents (BFCAs) for the preparation of 68 Ga-labeled target-specific agents having potential for positron emission tomography (PET) imaging of cancerous lesions. In the present work, the authors have attempted a comparative pharmacokinetic evaluation between 68 Ga-labeled porphyrins prepared using NOTA and DOTA derivatives as the BFCAs. A symmetrical porphyrin derivative, 5,10,15,20-tetrakis(p-carboxymethyleneoxyphenyl)porphyrin, was synthesized and coupled with two different BFCAs viz. p-NH 2 -benzyl-NOTA and p-NH 2 -benzyl-DOTA. Both the porphyrin-BFCA conjugates were radiolabeled with 68 Ga. A comparative bioevaluation involving pharmacokinetics and tumor affinity was performed in a tumor-bearing small animal model. Gallium-68-labeled porphyrin-amido-benzyl-NOTA and porphyrin-amido-benzyl-DOTA complexes were prepared with high radiochemical purity. Both radiolabeled complexes exhibited almost similar stability in human serum and near-identical tumor affinity and pharmacokinetic behavior in animal studies. The present study demonstrates that the pharmacokinetic behavior of 68 Ga-labeled porphyrin derivatives, prepared using either NOTA or DOTA derivatives as BFCAs, remains almost identical and hence both NOTA and DOTA derivatives could be considered equivalent for developing 68 Ga-based PET agents for imaging of tumorous lesions.

  9. Complexation-Based Detection of Nickel(II at a Graphene-Chelate Probe in the Presence of Cobalt and Zinc by Adsorptive Stripping Voltammetry

    Directory of Open Access Journals (Sweden)

    Keagan Pokpas

    2017-07-01

    Full Text Available The adsorptive stripping voltammetric detection of nickel and cobalt in water samples at metal film electrodes has been extensively studied. In this work, a novel, environmentally friendly, metal-free electrochemical probe was constructed for the ultra-trace determination of Ni2+ in water samples by Adsorptive Cathodic Stripping Voltammetry (AdCSV. The electrochemical platform is based on the adsorptive accumulation of Ni2+ ions directly onto a glassy carbon electrode (GCE modified with dimethylglyoxime (DMG as chelating agent and a Nafion-graphene (NGr nanocomposite to enhance electrode sensitivity. The nafion-graphene dimethylglyoxime modified glassy carbon electrode (NGr-DMG-GCE shows superior detection capabilities as a result of the improved surface-area-to-volume ratio and enhanced electron transfer kinetics following the incorporation of single layer graphene, while limiting the toxic effects of the sensor by removal of the more common mercury, bismuth and lead films. Furthermore, for the first time the NGr-DMG-GCE, in the presence of common interfering metal ions of Co2+ and Zn2+ demonstrates good selectivity and preferential binding towards the detection of Ni2+ in water samples. Structural and morphological characterisation of the synthesised single layer graphene sheets was conducted by Raman spectrometry, HRTEM and HRSEM analysis. The instrumental parameters associated with the electrochemical response, including accumulation potential and accumulation time were investigated and optimised in addition to the influence of DMG and graphene concentrations. The NGr-DMG-GCE demonstrated well resolved, reproducible peaks, with RSD (% below 5% and a detection limit of 1.5 µg L−1 for Ni2+ reduction at an accumulation time of 120 s., the prepared electrochemical sensor exhibited good detection and quantitation towards Ni2+ detection in tap water samples, well below 0.1 mg L−1 set by the WHO and EPA standards. This comparable to the South

  10. Complexation-Based Detection of Nickel(II) at a Graphene-Chelate Probe in the Presence of Cobalt and Zinc by Adsorptive Stripping Voltammetry.

    Science.gov (United States)

    Pokpas, Keagan; Jahed, Nazeem; Baker, Priscilla G; Iwuoha, Emmanuel I

    2017-07-25

    The adsorptive stripping voltammetric detection of nickel and cobalt in water samples at metal film electrodes has been extensively studied. In this work, a novel, environmentally friendly, metal-free electrochemical probe was constructed for the ultra-trace determination of Ni 2+ in water samples by Adsorptive Cathodic Stripping Voltammetry (AdCSV). The electrochemical platform is based on the adsorptive accumulation of Ni 2+ ions directly onto a glassy carbon electrode (GCE) modified with dimethylglyoxime (DMG) as chelating agent and a Nafion-graphene (NGr) nanocomposite to enhance electrode sensitivity. The nafion-graphene dimethylglyoxime modified glassy carbon electrode (NGr-DMG-GCE) shows superior detection capabilities as a result of the improved surface-area-to-volume ratio and enhanced electron transfer kinetics following the incorporation of single layer graphene, while limiting the toxic effects of the sensor by removal of the more common mercury, bismuth and lead films. Furthermore, for the first time the NGr-DMG-GCE, in the presence of common interfering metal ions of Co 2+ and Zn 2+ demonstrates good selectivity and preferential binding towards the detection of Ni 2+ in water samples. Structural and morphological characterisation of the synthesised single layer graphene sheets was conducted by Raman spectrometry, HRTEM and HRSEM analysis. The instrumental parameters associated with the electrochemical response, including accumulation potential and accumulation time were investigated and optimised in addition to the influence of DMG and graphene concentrations. The NGr-DMG-GCE demonstrated well resolved, reproducible peaks, with RSD (%) below 5% and a detection limit of 1.5 µg L -1 for Ni 2+ reduction at an accumulation time of 120 s., the prepared electrochemical sensor exhibited good detection and quantitation towards Ni 2+ detection in tap water samples, well below 0.1 mg L -1 set by the WHO and EPA standards. This comparable to the South African

  11. Selectivity in extraction of copper and indium with chelate extractants

    International Nuclear Information System (INIS)

    Zivkovic, D.

    2003-01-01

    Simultaneous extraction of copper and indium with chelate extractants (LIX84 and D2E11PA) was described. Stechiometry of metal-organic complexes examined using the method of equimolar ratios resulted in CuR 2 and InR 3 forms of hydrophobic extracting species. A linear correlation was obtained between logarithm of distribution coefficients and chelate agents and pH, respectively. Selectivity is generally higher with higher concentrations of chelate agents in the organic phase, and is decreased with increase of concentration of hydrogen ions in feeding phase. (Original)

  12. Development of iron chelators for Cooley's anemia. Final report

    International Nuclear Information System (INIS)

    Crosby, W.H.; Green, R.

    1982-01-01

    Iron chelators were screened in an iron-loaded rat model using selective radioiron probes. In all experiments, chelators D and F, in that order, induced significant loss of radioiron compared with controls. However, use of chelator D was associated with side effects, and resulted in the death of some animals. There was some evidence that chelator A also caused iron loss significantly greater than controls. Chelators B, C and E were without apparent enhancing effect on radioiron excretion. This was a blind study and the compounds used were A - 2,3-Dihydroxybenzoic acid; B - N,N1-Dimethyladipohydroxamic acid; C - DL-Phenylalanine hydroxamic acid; D - Ethylenediamine-N,N1-bis(2-hydroxphenylacetic acid); E - Propionohydroxamic acid; and F - Deferrioxamine B

  13. 3-hydroxy-2(1H)-pyridinone chelating agents

    Science.gov (United States)

    Raymond, K.; Xu, J.

    1999-04-06

    Disclosed is a series of improved chelating agents and the chelates formed from these agents, which are highly effective upon both injection and oral administration. Several of the most effective are of low toxicity. These chelating agents incorporate within their structure 3-hydroxy-2-pyridinone (3,2-HOPO) moieties with a substituted carbamoyl group ortho to the hydroxy group of the hydroxypyridinone ring. The electron-withdrawing carbamoyl group increases the acidity, as well as the chemical stability towards oxidation and reduction, of the hydroxypyridinones. In the metal complexes of the chelating agents, the amide protons form very strong hydrogen bonds with the adjacent HOPO oxygen donor, making these complexes very stable at physiological conditions. The terminal N-substituents provide a certain degree of lipophilicity to the 3,2-HOPO, increasing oral activity. 2 figs.

  14. Synthesis and characterization of ligands and bifunctional chelating agents by modification of cysteine for complexation studies with 99mTc

    International Nuclear Information System (INIS)

    Pillai, M.R.A.; Kothari, K.; Banerjee, S.; Samuel, G.; Suresh, M.; Sarma, H.D.

    1998-01-01

    The synthesis of four novel ligands using the amino-acid cysteine and its ethyl carboxylate derivative is described. The synthetic method involves a two-step procedure, wherein the intermediate Schiff base formed by the condensation of the amino group of the cysteine substrate and salicylaldehyde is reduced to give the target ligands. The intermediates and the final products are characterised by high resolution NMR spectroscopy. Complexation studies of the ligands with 99m Tc are standardised using stannous tartrate as the reducing agent at varying reaction conditions. The complexes are characterised using standard quality control techniques such as TLC, paper electrophoresis and PC. Lipophilicities of the complexes are estimated by solvent extraction into chloroform. Substantial changes in net charge and lipophilicity in the 99m Tc complexes are observed on substituting the carboxylic acid residue in ligand I and II with the ethyl carboxylate groups (ligands III and IV). All the ligands formed complexes in high yield. While the complexes of ligand I and II are observed to be hydrophilic in nature and are not extractable into CHCl 3 , ligands III and IV gave neutral and lipophilic complexes. Though the distribution ratios of the complexes of ligands III and IV in CHCl 3 /saline system are observed to be very high, considerable differences in lipophilicities are also observed as evidenced by the difference in their respective extractabilities in chloroform. On storage, the complex of ligand III exhibit a tendency to get converted to a hydrophilic and non-extractable species. The bio-distribution of the complexes of ligands I and II showed that they have predominantly renal clearances whereas the complexes of ligands III and IV exhibited a significant hepatobiliary uptake and did not show much uptake in brain in spite of its favourable properties such as neutrality, lipophilicity and conversion into a hydrophilic species. (author)

  15. 1,5-Diamido-9,10-anthraquinone, a Centrosymmetric Redox-Active Bridge with Two Coupled β-Ketiminato Chelate Functions: Symmetric and Asymmetric Diruthenium Complexes

    Czech Academy of Sciences Publication Activity Database

    Ansari, M. A.; Mandal, A.; Paretzki, A.; Beyer, K.; Fiedler, Jan; Kaim, W.

    2016-01-01

    Roč. 55, č. 11 (2016), s. 5655-5670 ISSN 0020-1669 R&D Projects: GA MŠk LD14129 Institutional support: RVO:61388955 Keywords : MIXED-VALENCE COMPLEXES * RUTHENIUM COMPLEXES * ELECTRON-TRANSFER Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.857, year: 2016

  16. Effect of other metals on iron bioavailability in presence of a selective chelator

    International Nuclear Information System (INIS)

    Rehman, F.S.

    1995-01-01

    Iron (III) is generally very easily chelated by a number of chelators in the biological environment, either supplied by food or already present there. One of the these chelator is gallic acid. The stability constants of the complexes formed between gallic acid and other trace metals have been determined by a potentiometric method. The data obtained was computed with the help of computer program B est . The resulted Beta values were compared with already known values of iron gallic acid complexes. (author)

  17. Hepatobiliary delivery of polyaminopolycarboxylate chelates: Synthesis and characterization of a cholic acid conjugate of EDTA and biodistribution and imaging studies with its indium-111 chelate

    Energy Technology Data Exchange (ETDEWEB)

    Betebenner, D.A.; Carney, P.L.; Zimmer, A.M.; Kazikiewicz, J.M.; Bruecher, E.S.; Sherry, A.D.; Johnson, D.K. (Abbott Laboratories, Abbott Park, Illinois (USA))

    1991-03-01

    A conjugate in which the steroid nucleus of cholic acid was linked to EDTA via an 11-atom spacer was obtained by reacting the succinimidyl ester of cholic acid with the amine formed by reaction of a benzyl isothiocyanate derivative of EDTA with N-(tert-butoxycarbonyl)ethylenediamine and subsequent deprotection. Potentiometric titration studies with model complexes showed that the EDTA moiety retained the ability to form 1:1 chelates of high thermodynamic stability, although formation constants were some 3-4 log K units lower for complexes of the conjugate than for the analogous chelates with underivatized EDTA. A complex formed between the cholic acid-EDTA conjugate and 111InIII was clearly rapidly into the liver when injected iv into mice, with subsequent excretion from the liver into the gastrointestinal tract being complete within 1 h of injection. Radioscintigraphic imaging studies conducted in a rabbit given the 111In-labeled conjugate also showed early liver uptake followed by rapid clearance from the liver into the intestine, with good visualization of the gallbladder in images obtained at 20-25 min postinjection. It is concluded that conjugation to cholic acid provides a useful means for the hepatobiliary delivery of EDTA chelates that otherwise exhibit predominantly extracellular distribution and renal clearance.

  18. Hepatobiliary delivery of polyaminopolycarboxylate chelates: Synthesis and characterization of a cholic acid conjugate of EDTA and biodistribution and imaging studies with its indium-111 chelate

    International Nuclear Information System (INIS)

    Betebenner, D.A.; Carney, P.L.; Zimmer, A.M.; Kazikiewicz, J.M.; Bruecher, E.S.; Sherry, A.D.; Johnson, D.K.

    1991-01-01

    A conjugate in which the steroid nucleus of cholic acid was linked to EDTA via an 11-atom spacer was obtained by reacting the succinimidyl ester of cholic acid with the amine formed by reaction of a benzyl isothiocyanate derivative of EDTA with N-(tert-butoxycarbonyl)ethylenediamine and subsequent deprotection. Potentiometric titration studies with model complexes showed that the EDTA moiety retained the ability to form 1:1 chelates of high thermodynamic stability, although formation constants were some 3-4 log K units lower for complexes of the conjugate than for the analogous chelates with underivatized EDTA. A complex formed between the cholic acid-EDTA conjugate and 111InIII was clearly rapidly into the liver when injected iv into mice, with subsequent excretion from the liver into the gastrointestinal tract being complete within 1 h of injection. Radioscintigraphic imaging studies conducted in a rabbit given the 111In-labeled conjugate also showed early liver uptake followed by rapid clearance from the liver into the intestine, with good visualization of the gallbladder in images obtained at 20-25 min postinjection. It is concluded that conjugation to cholic acid provides a useful means for the hepatobiliary delivery of EDTA chelates that otherwise exhibit predominantly extracellular distribution and renal clearance

  19. Modulation of in vivo distribution through chelator: Synthesis and evaluation of a 2-nitroimidazole-dipicolylamine-(99m)Tc(CO)3 complex for detecting tumor hypoxia.

    Science.gov (United States)

    Mallia, Madhava B; Mittal, Sweety; Sarma, Haladhar D; Banerjee, Sharmila

    2016-01-01

    Previous studies have clearly demonstrated strong correlation between in vivo distribution and blood clearance of radiopharmaceuticals for the detection of hypoxia. Present study describes an attempt to improve the in vivo distribution of a previously reported 2-nitroimidazole-(99m)Tc(CO)3 complex by tuning its blood clearance pattern through structural modification of the ligand. Herein, a 2-nitroimidazole-dipicolylamine ligand (2-nitroimidazole-DPA) was synthesized in a two-step procedure and radiolabeled with (99m)Tc(CO)3 core. Subsequently, the complex was evaluated in Swiss mice bearing fibrosarcoma tumor. As intended by its design, 2-nitroimidazole-DPA-(99m)Tc(CO)3 complex was more lipophilic than previously reported 2-nitroimidazole-DETA-(99m)Tc(CO)3 complex (DETA-diethylenetriamine) and showed slower blood clearance. Consequently it showed higher tumor uptake than 2-nitroimidazole-DETA-(99m)Tc(CO)3 complex. Significantly, despite structural modifications, other parameters such as the tumor to blood ratio and tumor to muscle ratio of the 2-nitroimidazole-DPA-(99m)Tc(CO)3 complex remained comparable to that of 2-nitroimidazole-DETA-(99m)Tc(CO)3 complex. Present study demonstrates the feasibility of structural modifications for improving in vivo tumor uptake of hypoxia detecting radiopharmaceuticals. This might encourage researchers to improve suboptimal properties of a potential radiopharmaceuticals rather than ignoring it altogether. Copyright © 2015 Elsevier Ltd. All rights reserved.

  20. Osteosarcoma models : understanding complex disease

    NARCIS (Netherlands)

    Mohseny, Alexander Behzad

    2012-01-01

    A mesenchymal stem cell (MSC) based osteosarcoma model was established. The model provided evidence for a MSC origin of osteosarcoma. Normal MSCs transformed spontaneously to osteosarcoma-like cells which was always accompanied by genomic instability and loss of the Cdkn2a locus. Accordingly loss of

  1. Comparing soluble ferric pyrophosphate to common iron salts and chelates as sources of bioavailable iron in a Caco-2 cell culture model.

    Science.gov (United States)

    Zhu, Le; Glahn, Raymond P; Nelson, Deanna; Miller, Dennis D

    2009-06-10

    Iron bioavailability from supplements and fortificants varies depending upon the form of the iron and the presence or absence of iron absorption enhancers and inhibitors. Our objectives were to compare the effects of pH and selected enhancers and inhibitors and food matrices on the bioavailability of iron in soluble ferric pyrophosphate (SFP) to other iron fortificants using a Caco-2 cell culture model with or without the combination of in vitro digestion. Ferritin formation was the highest in cells treated with SFP compared to those treated with other iron compounds or chelates. Exposure to pH 2 followed by adjustment to pH 7 markedly decreased FeSO(4) bioavailability but had a smaller effect on bioavailabilities from SFP and sodium iron(III) ethylenediaminetetraacetate (NaFeEDTA), suggesting that chelating agents minimize the effects of pH on iron bioavailability. Adding ascorbic acid (AA) and cysteine to SFP in a 20:1 molar ratio increased ferritin formation by 3- and 2-fold, respectively, whereas adding citrate had no significant effect on the bioavailability of SFP. Adding phytic acid (10:1) and tannic acid (1:1) to iron decreased iron bioavailability from SFP by 91 and 99%, respectively. The addition of zinc had a marked inhibitory effect on iron bioavailability. Calcium and magnesium also inhibited iron bioavailability but to a lesser extent. Incorporating SFP in rice greatly reduced iron bioavailability from SFP, but this effect can be partially reversed with the addition of AA. SFP and FeSO(4) were taken up similarly when added to nonfat dry milk. Our results suggest that dietary factors known to enhance and inhibit iron bioavailability from various iron sources affect iron bioavailability from SFP in similar directions. However, the magnitude of the effects of iron absorption inhibitors on SFP iron appears to be smaller than on iron salts, such as FeSO(4) and FeCl(3). This supports the hypothesis that SFP is a promising iron source for food fortification

  2. EPR of some low-spin dsup(5) tris-chelate complexes of Fe(3), Ru(3), Os(3) in liquid-crystal matrix

    International Nuclear Information System (INIS)

    Domracheva, N.E.; Konstantinov, V.N.; Luchkona, S.A.; Ovchinnikov, I.V.

    1985-01-01

    Using the EPR method low-spin trischelate complexes of Fe, Ru, Os with 8-mercaptoquinoline and 8-oxyquinoline in oriented vitrified liquid-crystal matrix have been studied. Analtysis of angular dependences of EPR spectra of the complexes permitted to correlate the main axes of g-tensor with molecular axes and, consequently, to determine unambiguously the main electron states of the systems, as well as the value of crystal splittings. It is shown that in the complexes studied the splitting of energy levels is mainly determined by spin-orbital interaction, and not by axial or rhombic components of crystal field. However, rhombic distortion is responsible for anisotropy of g-tensor in xy plane and anisotropy of x- and y-axes orientation. The way to orient complexes in liquid-crystal matrix is substantiated; symmetry axis of the third order C 3 (Z) is mainly oriented along the director. Parameters of the function of orientational distribution of the complex axes are obtained

  3. Brain catalase in the streptozotocin-rat model of sporadic Alzheimer's disease treated with the iron chelator-monoamine oxidase inhibitor, M30.

    Science.gov (United States)

    Sofic, E; Salkovic-Petrisic, M; Tahirovic, I; Sapcanin, A; Mandel, S; Youdim, M; Riederer, P

    2015-04-01

    Low intracerebroventricular (icv) doses of streptozotocin (STZ) produce regionally specific brain neurochemical changes in rats that are similar to those found in the brain of patients with sporadic Alzheimer's disease (sAD). Since oxidative stress is thought to be one of the major pathologic processes in sAD, catalase (CAT) activity was estimated in the regional brain tissue of animals treated intracerebroventricularly with STZ and the multitarget iron chelator, antioxidant and MAO-inhibitor M30 [5-(N-methyl-N-propargylaminomethyl)-8-hydroxyquinoline]. Five-day oral pre-treatment of adult male Wistar rats with 10 mg/kg/day M30 dose was followed by a single injection of STZ (1 mg/kg, icv). CAT activity was measured colorimetrically in the hippocampus (HPC), brain stem (BS) and cerebellum (CB) of the control, STZ-, M30- and STZ + M30-treated rats, respectively, 4 weeks after the STZ treatment. STZ-treated rats demonstrated significantly lower CAT activity in all three brain regions in comparison to the controls (p effects in this non-transgenic sAD model.

  4. Mono and dinuclear rhodium, iridium and ruthenium complexes containing chelating 2,2´-bipyrimidine ligands: Synthesis, molecular structure, electrochemistry and catalytic properties

    Czech Academy of Sciences Publication Activity Database

    Govindaswamy, P.; Canivet, J.; Therrien, B.; Süss-Fink, G.; Štěpnička, P.; Ludvík, Jiří

    2007-01-01

    Roč. 692, č. 17 (2007), s. 3664-3675 ISSN 0022-328X R&D Projects: GA MŠk(CZ) LC06070 Institutional research plan: CEZ:AV0Z40400503 Keywords : arene ligands * electrochemistry * dinuclear complexes * transfer hydrogenation Subject RIV: CG - Electrochemistry Impact factor: 2.168, year: 2007

  5. Thermodynamic modeling of complex systems

    DEFF Research Database (Denmark)

    Liang, Xiaodong

    after an oil spill. Engineering thermodynamics could be applied in the state-of-the-art sonar products through advanced artificial technology, if the speed of sound, solubility and density of oil-seawater systems could be satisfactorily modelled. The addition of methanol or glycols into unprocessed well...... is successfully applied to model the phase behaviour of water, chemical and hydrocarbon (oil) containing systems with newly developed pure component parameters for water and chemicals and characterization procedures for petroleum fluids. The performance of the PCSAFT EOS on liquid-liquid equilibria of water...... with hydrocarbons has been under debate for some vii years. An interactive step-wise procedure is proposed to fit the model parameters for small associating fluids by taking the liquid-liquid equilibrium data into account. It is still far away from a simple task to apply PC-SAFT in routine PVT simulations and phase...

  6. Role models for complex networks

    Science.gov (United States)

    Reichardt, J.; White, D. R.

    2007-11-01

    We present a framework for automatically decomposing (“block-modeling”) the functional classes of agents within a complex network. These classes are represented by the nodes of an image graph (“block model”) depicting the main patterns of connectivity and thus functional roles in the network. Using a first principles approach, we derive a measure for the fit of a network to any given image graph allowing objective hypothesis testing. From the properties of an optimal fit, we derive how to find the best fitting image graph directly from the network and present a criterion to avoid overfitting. The method can handle both two-mode and one-mode data, directed and undirected as well as weighted networks and allows for different types of links to be dealt with simultaneously. It is non-parametric and computationally efficient. The concepts of structural equivalence and modularity are found as special cases of our approach. We apply our method to the world trade network and analyze the roles individual countries play in the global economy.

  7. Tetradentate N2O2 Chelated Palladium(II Complexes: Synthesis, Characterization, and Catalytic Activity towards Mizoroki-Heck Reaction of Aryl Bromides

    Directory of Open Access Journals (Sweden)

    Siti Kamilah Che Soh

    2013-01-01

    Full Text Available Four air and moisture-stable palladium(II-Schiff base complexes, N,N′-bis(α-methylsalicylidenepropane-1,3-diamine palladium(II (2a, N,N′-bis(4-methyl-α-methylsalicylidenepropane-1,3-diamine palladium(II (2b, N,N′-bis(3,5-di-tert-butylsalicylidenepropane-1,3-diamine palladium(II (2c, and N,N′-bis(4-methoxy-salicylidenepropane-1,3-diamine palladium(II (2d, have been successfully synthesised and characterised by CHN elemental analyses and conventional spectroscopic methods. These complexes were investigated as catalysts in the phosphine-free Mizoroki-Heck cross-coupling reactions of aryl bromides with methyl acrylate.

  8. Silver(I), Copper(I) and Copper(II) Complex of the New N,Se-Chelate Ligand 2-Phenylselenomethyl-1H-benzimidazole: Electrochemistry and Structure

    Czech Academy of Sciences Publication Activity Database

    Leboschka, M.; Sieger, M.; Sarkar, B.; Niemeyer, M.; Schurr, T.; Fiedler, Jan; Záliš, Stanislav; Kaim, W.

    2009-01-01

    Roč. 635, 6-7 (2009), s. 1001-1007 ISSN 0044-2313 R&D Projects: GA AV ČR KAN100400702; GA MŠk OC 139 Institutional research plan: CEZ:AV0Z40400503 Keywords : copper compounds * solid-state structures * electrochemistry * selenother ligand * silver complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.226, year: 2009

  9. Modelling the structure of complex networks

    DEFF Research Database (Denmark)

    Herlau, Tue

    networks has been independently studied as mathematical objects in their own right. As such, there has been both an increased demand for statistical methods for complex networks as well as a quickly growing mathematical literature on the subject. In this dissertation we explore aspects of modelling complex....... The next chapters will treat some of the various symmetries, representer theorems and probabilistic structures often deployed in the modelling complex networks, the construction of sampling methods and various network models. The introductory chapters will serve to provide context for the included written...

  10. Metal Ion Chelates as Surrogates of Nucleobases for the Recognition of Nucleic Acid Sequences: The Pd2+ Complex of 2,6-Bis(3,5-dimethylpyrazol-1-ylpurine Riboside

    Directory of Open Access Journals (Sweden)

    Sharmin Taherpour

    2012-01-01

    Full Text Available A 2,6-bis(3,5-dimethylpyrazol-1-ylpurine ribonucleoside has been prepared and incorporated as a conventionally protected phosphoramidite into a 9-mer 2′-O-methyl oligoribonucleotide. According to 1H NMR spectroscopic studies, this nucleoside forms with Pd2+ and uridine a ternary complex that is stable at a micromolar concentration range. CD spectroscopic studies on oligonucleotide hybridization, in turn, suggest that the Pd2+ chelate of this artificial nucleoside, when incorporated in a 2′-O-methyl-RNA oligomer, is able to recognize thymine within an otherwise complementary DNA strand. The duplex containing thymidine opposite to the artificial nucleoside turned out to be somewhat more resistant to heating than its counterpart containing 2′-deoxycytidine in place of thymidine, but only in the presence of Pd2+. According to UV-melting measurements, replacement of 2′-O-methyladenosine with the artificial nucleoside markedly enhances hybridization with a DNA target, irrespective of the identity of the opposite base and the presence of Pd2+. With the thymidine containing DNA target, the Tm value is 2–4°C higher than with targets containing any other nucleoside opposite to the artificial nucleoside, but the dependence on Pd2+ is much less clear than in the case of the CD studies.

  11. Decorporation of metal ions by chelating agents

    International Nuclear Information System (INIS)

    Koenig, T.

    1978-01-01

    Simple model designs to simulate the effect of therapeutical chelating agents on the behaviour of metals in mammal organisms with and without excretion have been derived and analytical solutions given for the corresponding differential equations. The possibilities of these models in the short-term description of plasma kinetics of various metals, the competition of the therapeutical ligands with proteins for the metal and of the metabolism of chelating agents were tested and the properties applying extreme conceivable parameters were analyzed. The simple models were successsively expanded in logical sequence, so that it was possible to qualitatively well describe over a long period of time, the metallic kinetics in plasma, organs and urine, the retention of the ligands and their effect on the metal excretion. Two suggestions were given to describe the so-called after-effect, an increased excretion of the metal at times when the ligand is almost completely excreted and their different behaviour after injecting the metal chelate is given. Calculations on the therapy with several ligand data as well as on dose fractionation are described resting on the ratios in the plutonium-239 chosen model parameters and the determining mechanisms analyzed. (orig./MG) [de

  12. Computational Modeling of Complex Protein Activity Networks

    NARCIS (Netherlands)

    Schivo, Stefano; Leijten, Jeroen; Karperien, Marcel; Post, Janine N.; Prignet, Claude

    2017-01-01

    Because of the numerous entities interacting, the complexity of the networks that regulate cell fate makes it impossible to analyze and understand them using the human brain alone. Computational modeling is a powerful method to unravel complex systems. We recently described the development of a

  13. Models of complex attitude systems

    DEFF Research Database (Denmark)

    Sørensen, Bjarne Taulo

    search algorithms and structural equation models. The results suggest that evaluative judgments of the importance of production system attributes are generated in a schematic manner, driven by personal value orientations. The effect of personal value orientations was strong and largely unmediated...... that evaluative affect propagates through the system in such a way that the system becomes evaluatively consistent and operates as a schema for the generation of evaluative judgments. In the empirical part of the paper, the causal structure of an attitude system from which people derive their evaluations of pork......Existing research on public attitudes towards agricultural production systems is largely descriptive, abstracting from the processes through which members of the general public generate their evaluations of such systems. The present paper adopts a systems perspective on such evaluations...

  14. Preclinical evaluation of somatostatin analogs bearing two macrocyclic chelators for high specific activity labeling with radiometals

    International Nuclear Information System (INIS)

    Storch, D.; Schmitt, J.S.; Waldherr, C.; Maecke, H.R.; Waser, B.; Reubi, J.C.

    2007-01-01

    Radiometallated analogues of the regulatory peptide somatostatin are of interest in the in vivo localization and targeted radiotherapy of somatostatin receptor-overexpressing tumors. An important aspect of their use in vivo is a fast and efficient labeling (complexation) protocol for radiometals along with a high specific activity. We describe in this manuscript synthetic methods for the coupling of two chelators (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid = DOTA) to the bioactive peptide [Tyr 3 ,Thr 8 ]-octreotide (TATE) in order to increase the specific activity (radioactivity in Bq per mole peptide). The full chelator-linker-peptide conjugate was assembled on solid support using standard Fmoc chemistry. Two DOTA-chelators were linked to the peptide using lysine or N,N'-bis(3-aminopropyl)-glycine (Apg); in addition, pentasarcosine (Sar 5 ) was used as a spacer between the chelators and the peptide to probe its influence on biology and pharmacology. Complexation rates with In 3+ and Y 3+ salts and the corresponding radiometals were high, the bis-DOTA-derivatives showed higher complexation rates and gave higher specific activity than DOTA-TATE. Pharmacological and biological data of the complexed molecules did not show significant differences if compared to the parent peptide [ 111/nat In-DOTA]-TATE except for [( 111/nat In-DOTA) 2 -Apg]-TATE which showed a lower binding affinity and rate of internalization into tumor cells. The biodistribution of [( 111/nat In-DOTA)-Lys( 111/nat In-DOTA)]-TATE in the rat tumor model (AR4-2J) showed a high and specific (as shown by a blocking experiment) tracer uptake in somatostatin receptor-positive tissue but a lower tumor uptake compared to [ 111/nat In-DOTA]-TATE. (orig.)

  15. Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.

    Science.gov (United States)

    Alaghaz, Abdel-Nasser M A; Ammar, Reda A A; Koehler, Gottfried; Wolschann, Karl Peter; El-Gogary, Tarek M

    2014-07-15

    Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of novel ethane-1,2-diol-dichlorocyclophosph(V)azane of sulfamonomethoxine (L), and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 15.8 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which show good agreement with measured electronic spectra. The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H NMR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Modeling Musical Complexity: Commentary on Eerola (2016

    Directory of Open Access Journals (Sweden)

    Joshua Albrecht

    2016-07-01

    Full Text Available In his paper, "Expectancy violation and information-theoretic models of melodic complexity," Eerola compares a number of models that correlate musical features of monophonic melodies with participant ratings of perceived melodic complexity. He finds that fairly strong results can be achieved using several different approaches to modeling perceived melodic complexity. The data used in this study are gathered from several previously published studies that use widely different types of melodies, including isochronous folk melodies, isochronous 12-tone rows, and rhythmically complex African folk melodies. This commentary first briefly reviews the article's method and main findings, then suggests a rethinking of the theoretical framework of the study. Finally, some of the methodological issues of the study are discussed.

  17. Additive Neuroprotective Effects of the Multifunctional Iron Chelator M30 with Enriched Diet in a Mouse Model of Amyotrophic Lateral Sclerosis.

    Science.gov (United States)

    Golko-Perez, Sagit; Mandel, Silvia; Amit, Tamar; Kupershmidt, Lana; Youdim, Moussa B H; Weinreb, Orly

    2016-02-01

    Amyotrophic lateral sclerosis (ALS) is the most common degenerative disease of the motoneuron system, involving various abnormalities, such as mitochondrial dysfunction, oxidative stress, transitional metal accumulation, neuroinflammation, glutamate excitotoxicity, apoptosis, decreased supply of trophic factors, cytoskeletal abnormalities, and extracellular superoxide dismutase (SOD)-1 toxicity. These multiple disease etiologies implicated in ALS gave rise to the perception that future therapeutic approaches for the disease should be aimed at targeting multiple pathological pathways. In line with this view, we have evaluated in the current study the therapeutic effects of low doses of the novel multifunctional monoamine oxidase (MAO) inhibitor/iron-chelating compound, M30 in combination with high Calorie Energy supplemented Diet (CED) in the SOD1-G93A transgenic mouse model of ALS. Our results demonstrated that the combined administration of M30 with CED produced additive neuroprotective effects on motor performance and increased survival of SOD1-G93A mice. We also found that both M30 and M30/CED regimens caused a significant inhibition of MAO-A and -B activities and decreased the turnover of dopamine in the brain of SOD1-G93A mice. In addition, M30/CED combined treatment resulted in a significant increase in mRNA expression levels of various mitochondrial biogenesis and metabolism regulators, such as peroxisome proliferator-activated receptor-γ (PPARγ)-co activator 1 alpha (PGC-1α), PPARγ, uncoupling protein 1, and insulin receptor in the gastrocnemius muscle of SOD1-G93A mice. These results suggest that a combination of drug/agents with different, but complementary mechanisms may be beneficial in the treatment of ALS.

  18. Chelate-Modified Fenton Reaction for the Degradation of Trichloroethylene in Aqueous and Two-Phase Systems

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, Scott [Univ of KY, dept of chemical and materials engineering; lynch, Andrew [Univ of KY, dept of chemical and materials engineering; Bachas, Leonidas [Univ of KY, Dept of Chemistry; hampson, Steve [Univ of KY Center for Applied Energy Research - KY Research Consortium of Energy and Environment; Ormsbee, Lindelle [Univ of KY Center for Applied Energy Research - KY Research Consortium of Energy and Environment; Bhattacharyya, Dibakar [Univ of KY, dept of chemical and materials engineering

    2008-06-01

    The Standard Fenton reaction has been used for In-Situ Chemical Oxidation (ISCO) of toxic organics in groundwater. However, it requires low pH operating conditions, and thus has limitations for in situ applications. In addition, hydroxyl radicals are rapidly consumed by hydroxyl scavengers found in the subsurface. These problems are alleviated through the chelate-modified Fenton (hydroxyl radical) reaction, which includes the addition of nontoxic chelate (L) such as citrate or gluconic acid. This chelate allows the reaction to take place at bear neutral pH and control hydrogen peroxide consumption by binding to Fe(II), forming an FeL complex. The chelate also binds to Fe(III), preventing its precipitation as ferric hydroxide and thus prevents problems associated with injection well plugging. The rate of TCE dechlorination in chelate-modified Fenton systems is a function of pH, H2O2 concentration, and FE:L ratio. The primary objective of this research is to model and apply this process to the destruction of trichloroethylene (TCE) present in both the aqueous and organic (in the form of droplets) phases. Experimentation proved the chelate-modified Fenton reaction effectively dechlorinates TCE in both the aqueous and organic phases at near-neutral pH. Other focuses of this work include determining the effect of [L]:[Fe] ratios on H2O2 and TCE degradation as well as reusability of the FE citrate solution under repeated H2O2 injections. Generalized models were developed to predict the concentration of TCE in the aqueous phase and TCE droplet radius as a function of time using established hydroxyl radial kinetics and mass transfer relationships.

  19. f-Element Ion Chelation in Highly Basic Media - Final Report

    International Nuclear Information System (INIS)

    Paine, R.T.

    2000-01-01

    A large body of data has been collected over the last fifty years on the chemical behavior of f-element ions. The ions undergo rapid hydrolysis reactions in neutral or basic aqueous solutions that produce poorly understood oxide-hydroxide species; therefore, most of the fundamental f-element solution chemistry has allowed synthetic and separations chemists to rationally design advanced organic chelating ligands useful for highly selective partitioning and separation of f-element ions from complex acidic solution matrices. These ligands and new examples under development allow for the safe use and treatment of solutions containing highly radioactive species. This DOE/EMSP project was undertaken to address the following fundamental objectives: (1) study the chemical speciation of Sr and lanthanide (Ln) ions in basic aqueous media containing classical counter anions found in waste matrices; (2) prepare pyridine N-oxide phosphonates and phosphonic acids that might act as selective chelator s for Ln ions in model basic pH waste streams; (3) study the binding of the new chelators toward Ln ions and (4) examine the utility of the chelators as decontamination and dissolution agents under basic solution conditions. The project has been successful in attacking selected aspects of the very difficult problems associated with basic pH solution f-element waste chemistry. In particular, the project has (1) shed additional light on the initial stages of Ln ion sol-gel-precipitate formulation under basic solution conditions; (2) generated new families of pyridine phosphonic acid chelators; (3) characterized the function of the chelators and (4) examined their utility as oxide-hydroxide dissolution agents. These findings have contributed significantly to an improved understanding of the behavior of Ln ions in basic media containing anions found in typical waste sludges as well as to the development of sludge dissolution agents. The new chelating reagents are easily made and could be

  20. Modeling complex work systems - method meets reality

    NARCIS (Netherlands)

    van der Veer, Gerrit C.; Hoeve, Machteld; Lenting, Bert

    1996-01-01

    Modeling an existing task situation is often a first phase in the (re)design of information systems. For complex systems design, this model should consider both the people and the organization involved, the work, and situational aspects. Groupware Task Analysis (GTA) as part of a method for the

  1. Fatigue modeling of materials with complex microstructures

    DEFF Research Database (Denmark)

    Qing, Hai; Mishnaevsky, Leon

    2011-01-01

    with the phenomenological model of fatigue damage growth. As a result, the fatigue lifetime of materials with complex structures can be determined as a function of the parameters of their structures. As an example, the fatigue lifetimes of wood modeled as a cellular material with multilayered, fiber reinforced walls were...

  2. Updating the debate on model complexity

    Science.gov (United States)

    Simmons, Craig T.; Hunt, Randall J.

    2012-01-01

    As scientists who are trying to understand a complex natural world that cannot be fully characterized in the field, how can we best inform the society in which we live? This founding context was addressed in a special session, “Complexity in Modeling: How Much is Too Much?” convened at the 2011 Geological Society of America Annual Meeting. The session had a variety of thought-provoking presentations—ranging from philosophy to cost-benefit analyses—and provided some areas of broad agreement that were not evident in discussions of the topic in 1998 (Hunt and Zheng, 1999). The session began with a short introduction during which model complexity was framed borrowing from an economic concept, the Law of Diminishing Returns, and an example of enjoyment derived by eating ice cream. Initially, there is increasing satisfaction gained from eating more ice cream, to a point where the gain in satisfaction starts to decrease, ending at a point when the eater sees no value in eating more ice cream. A traditional view of model complexity is similar—understanding gained from modeling can actually decrease if models become unnecessarily complex. However, oversimplified models—those that omit important aspects of the problem needed to make a good prediction—can also limit and confound our understanding. Thus, the goal of all modeling is to find the “sweet spot” of model sophistication—regardless of whether complexity was added sequentially to an overly simple model or collapsed from an initial highly parameterized framework that uses mathematics and statistics to attain an optimum (e.g., Hunt et al., 2007). Thus, holistic parsimony is attained, incorporating “as simple as possible,” as well as the equally important corollary “but no simpler.”

  3. Complexity, Modeling, and Natural Resource Management

    Directory of Open Access Journals (Sweden)

    Paul Cilliers

    2013-09-01

    Full Text Available This paper contends that natural resource management (NRM issues are, by their very nature, complex and that both scientists and managers in this broad field will benefit from a theoretical understanding of complex systems. It starts off by presenting the core features of a view of complexity that not only deals with the limits to our understanding, but also points toward a responsible and motivating position. Everything we do involves explicit or implicit modeling, and as we can never have comprehensive access to any complex system, we need to be aware both of what we leave out as we model and of the implications of the choice of our modeling framework. One vantage point is never sufficient, as complexity necessarily implies that multiple (independent conceptualizations are needed to engage the system adequately. We use two South African cases as examples of complex systems - restricting the case narratives mainly to the biophysical domain associated with NRM issues - that make the point that even the behavior of the biophysical subsystems themselves are already complex. From the insights into complex systems discussed in the first part of the paper and the lessons emerging from the way these cases have been dealt with in reality, we extract five interrelated generic principles for practicing science and management in complex NRM environments. These principles are then further elucidated using four further South African case studies - organized as two contrasting pairs - and now focusing on the more difficult organizational and social side, comparing the human organizational endeavors in managing such systems.

  4. Multifaceted Modelling of Complex Business Enterprises.

    Science.gov (United States)

    Chakraborty, Subrata; Mengersen, Kerrie; Fidge, Colin; Ma, Lin; Lassen, David

    2015-01-01

    We formalise and present a new generic multifaceted complex system approach for modelling complex business enterprises. Our method has a strong focus on integrating the various data types available in an enterprise which represent the diverse perspectives of various stakeholders. We explain the challenges faced and define a novel approach to converting diverse data types into usable Bayesian probability forms. The data types that can be integrated include historic data, survey data, and management planning data, expert knowledge and incomplete data. The structural complexities of the complex system modelling process, based on various decision contexts, are also explained along with a solution. This new application of complex system models as a management tool for decision making is demonstrated using a railway transport case study. The case study demonstrates how the new approach can be utilised to develop a customised decision support model for a specific enterprise. Various decision scenarios are also provided to illustrate the versatility of the decision model at different phases of enterprise operations such as planning and control.

  5. Multifaceted Modelling of Complex Business Enterprises

    Science.gov (United States)

    2015-01-01

    We formalise and present a new generic multifaceted complex system approach for modelling complex business enterprises. Our method has a strong focus on integrating the various data types available in an enterprise which represent the diverse perspectives of various stakeholders. We explain the challenges faced and define a novel approach to converting diverse data types into usable Bayesian probability forms. The data types that can be integrated include historic data, survey data, and management planning data, expert knowledge and incomplete data. The structural complexities of the complex system modelling process, based on various decision contexts, are also explained along with a solution. This new application of complex system models as a management tool for decision making is demonstrated using a railway transport case study. The case study demonstrates how the new approach can be utilised to develop a customised decision support model for a specific enterprise. Various decision scenarios are also provided to illustrate the versatility of the decision model at different phases of enterprise operations such as planning and control. PMID:26247591

  6. Modeling OPC complexity for design for manufacturability

    Science.gov (United States)

    Gupta, Puneet; Kahng, Andrew B.; Muddu, Swamy; Nakagawa, Sam; Park, Chul-Hong

    2005-11-01

    Increasing design complexity in sub-90nm designs results in increased mask complexity and cost. Resolution enhancement techniques (RET) such as assist feature addition, phase shifting (attenuated PSM) and aggressive optical proximity correction (OPC) help in preserving feature fidelity in silicon but increase mask complexity and cost. Data volume increase with rise in mask complexity is becoming prohibitive for manufacturing. Mask cost is determined by mask write time and mask inspection time, which are directly related to the complexity of features printed on the mask. Aggressive RET increase complexity by adding assist features and by modifying existing features. Passing design intent to OPC has been identified as a solution for reducing mask complexity and cost in several recent works. The goal of design-aware OPC is to relax OPC tolerances of layout features to minimize mask cost, without sacrificing parametric yield. To convey optimal OPC tolerances for manufacturing, design optimization should drive OPC tolerance optimization using models of mask cost for devices and wires. Design optimization should be aware of impact of OPC correction levels on mask cost and performance of the design. This work introduces mask cost characterization (MCC) that quantifies OPC complexity, measured in terms of fracture count of the mask, for different OPC tolerances. MCC with different OPC tolerances is a critical step in linking design and manufacturing. In this paper, we present a MCC methodology that provides models of fracture count of standard cells and wire patterns for use in design optimization. MCC cannot be performed by designers as they do not have access to foundry OPC recipes and RET tools. To build a fracture count model, we perform OPC and fracturing on a limited set of standard cells and wire configurations with all tolerance combinations. Separately, we identify the characteristics of the layout that impact fracture count. Based on the fracture count (FC) data

  7. Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89.

    Science.gov (United States)

    Bhatt, Nikunj B; Pandya, Darpan N; Xu, Jide; Tatum, David; Magda, Darren; Wadas, Thaddeus J

    2017-01-01

    The development of bifunctional chelators (BFCs) for zirconium-89 immuno-PET applications is an area of active research. Herein we report the synthesis and evaluation of octadentate hydroxyisophthalamide ligands (1 and 2) as zirconium-89 chelators. While both radiometal complexes could be prepared quantitatively and with excellent specific activity, preparation of 89Zr-1 required elevated temperature and an increased reaction time. 89Zr-1 was more stable than 89Zr-2 when challenged in vitro by excess DTPA or serum proteins and in vivo during acute biodistribution studies. Differences in radiometal complex stability arise from structural changes between the two ligand systems, and suggest further ligand optimization is necessary to enhance 89Zr chelation.

  8. Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89.

    Directory of Open Access Journals (Sweden)

    Nikunj B Bhatt

    Full Text Available The development of bifunctional chelators (BFCs for zirconium-89 immuno-PET applications is an area of active research. Herein we report the synthesis and evaluation of octadentate hydroxyisophthalamide ligands (1 and 2 as zirconium-89 chelators. While both radiometal complexes could be prepared quantitatively and with excellent specific activity, preparation of 89Zr-1 required elevated temperature and an increased reaction time. 89Zr-1 was more stable than 89Zr-2 when challenged in vitro by excess DTPA or serum proteins and in vivo during acute biodistribution studies. Differences in radiometal complex stability arise from structural changes between the two ligand systems, and suggest further ligand optimization is necessary to enhance 89Zr chelation.

  9. Sutherland models for complex reflection groups

    International Nuclear Information System (INIS)

    Crampe, N.; Young, C.A.S.

    2008-01-01

    There are known to be integrable Sutherland models associated to every real root system, or, which is almost equivalent, to every real reflection group. Real reflection groups are special cases of complex reflection groups. In this paper we associate certain integrable Sutherland models to the classical family of complex reflection groups. Internal degrees of freedom are introduced, defining dynamical spin chains, and the freezing limit taken to obtain static chains of Haldane-Shastry type. By considering the relation of these models to the usual BC N case, we are led to systems with both real and complex reflection groups as symmetries. We demonstrate their integrability by means of new Dunkl operators, associated to wreath products of dihedral groups

  10. In vitro and in vivo evaluation of potential aluminum chelators.

    Science.gov (United States)

    Graff, L; Muller, G; Burnel, D

    1995-10-01

    The potential for aluminium (Al) chelation by different compounds was determined using 2 in vitro techniques. The formation of stable complexes with Al in an aqueous solution was evaluated using pulse polarography. This technique allowed the influence of temperature and calcium (Ca) to be studied for each compound. Certain compounds (EDDHA, HAES, citric acid and HBED) showed great chelation in the absence of Ca2+ at a temperature of 37 +/- 1 C. An ultrafiltration technique combined with Al determination by atomic emission spectroscopy allowed the efficiency of different substances to complex Al that were previously bound to serum proteins to be estimated. The kinetics of chelation and minimum efficient concentration have been determined for all products studied. EDDHA had chelation potential similar to DFO. The real efficacies of the compounds were studied in vivo to compare the effectiveness of repeated administrations of the best chelating agents (EDDHA, DFO, HAES and tartaric acid) on the distribution and excretion of Al after repeated i.p. administrations to rats. Intraperitoneal EDDHA significantly increased urinary metal (Al, Ca, Cu, Fe and Zn) excretion. These excretions may be correlated to a renal toxic potential property.

  11. Minimum-complexity helicopter simulation math model

    Science.gov (United States)

    Heffley, Robert K.; Mnich, Marc A.

    1988-01-01

    An example of a minimal complexity simulation helicopter math model is presented. Motivating factors are the computational delays, cost, and inflexibility of the very sophisticated math models now in common use. A helicopter model form is given which addresses each of these factors and provides better engineering understanding of the specific handling qualities features which are apparent to the simulator pilot. The technical approach begins with specification of features which are to be modeled, followed by a build up of individual vehicle components and definition of equations. Model matching and estimation procedures are given which enable the modeling of specific helicopters from basic data sources such as flight manuals. Checkout procedures are given which provide for total model validation. A number of possible model extensions and refinement are discussed. Math model computer programs are defined and listed.

  12. Article Commentary: Chelation Therapy for Mercury Poisoning

    Directory of Open Access Journals (Sweden)

    Rong Guan

    2009-01-01

    Full Text Available Chelation therapy has been the major treatment for heavy metal poisoning. Various chelating agents have been developed and tested for treatment of heavy metal intoxications, including mercury poisoning. It has been clearly shown that chelating agents could rescue the toxicity caused by heavy metal intoxication, but the potential preventive role of chelating agents against heavy metal poisoning has not been explored much. Recent paper by Siddiqi and colleagues has suggested a protective role of chelating agents against mercury poisoning, which provides a promising research direction for broader application of chelation therapy in prevention and treatment of mercury poisoning.

  13. Complex Systems and Self-organization Modelling

    CERN Document Server

    Bertelle, Cyrille; Kadri-Dahmani, Hakima

    2009-01-01

    The concern of this book is the use of emergent computing and self-organization modelling within various applications of complex systems. The authors focus their attention both on the innovative concepts and implementations in order to model self-organizations, but also on the relevant applicative domains in which they can be used efficiently. This book is the outcome of a workshop meeting within ESM 2006 (Eurosis), held in Toulouse, France in October 2006.

  14. Geometric Modelling with a-Complexes

    NARCIS (Netherlands)

    Gerritsen, B.H.M.; Werff, K. van der; Veltkamp, R.C.

    2001-01-01

    The shape of real objects can be so complicated, that only a sampling data point set can accurately represent them. Analytic descriptions are too complicated or impossible. Natural objects, for example, can be vague and rough with many holes. For this kind of modelling, a-complexes offer advantages

  15. The Kuramoto model in complex networks

    Science.gov (United States)

    Rodrigues, Francisco A.; Peron, Thomas K. DM.; Ji, Peng; Kurths, Jürgen

    2016-01-01

    Synchronization of an ensemble of oscillators is an emergent phenomenon present in several complex systems, ranging from social and physical to biological and technological systems. The most successful approach to describe how coherent behavior emerges in these complex systems is given by the paradigmatic Kuramoto model. This model has been traditionally studied in complete graphs. However, besides being intrinsically dynamical, complex systems present very heterogeneous structure, which can be represented as complex networks. This report is dedicated to review main contributions in the field of synchronization in networks of Kuramoto oscillators. In particular, we provide an overview of the impact of network patterns on the local and global dynamics of coupled phase oscillators. We cover many relevant topics, which encompass a description of the most used analytical approaches and the analysis of several numerical results. Furthermore, we discuss recent developments on variations of the Kuramoto model in networks, including the presence of noise and inertia. The rich potential for applications is discussed for special fields in engineering, neuroscience, physics and Earth science. Finally, we conclude by discussing problems that remain open after the last decade of intensive research on the Kuramoto model and point out some promising directions for future research.

  16. A cognitive model for software architecture complexity

    NARCIS (Netherlands)

    Bouwers, E.; Lilienthal, C.; Visser, J.; Van Deursen, A.

    2010-01-01

    Evaluating the complexity of the architecture of a softwaresystem is a difficult task. Many aspects have to be considered to come to a balanced assessment. Several architecture evaluation methods have been proposed, but very few define a quality model to be used during the evaluation process. In

  17. Synthesis of a novel 'smart' bifunctional chelating agent 1-(2-[beta,D-galactopyranosyloxy]ethyl)-7-(1-carboxy-3-[4-aminophenyl]propyl)-4,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecane (Gal-PA-DO3A-NH2) and its Gd(III) complex.

    Science.gov (United States)

    Wardle, Nick J; Herlihy, Amy H; So, Po-Wah; Bell, Jimmy D; Bligh, S W Annie

    2007-07-15

    A new synthetic pathway to 1-(2-[beta,D-galactopyranosyloxy]ethyl)-7-(1-carboxy-3-[4-aminophenyl]propyl)-4,10-bis(carboxymethyl)-1,4,7,10-tetraazacyclododecane (Gal-PA-DO3A-NH2) and 1-(2-[beta,D-galactopyranosyloxy]ethyl)-4,7,10-tris(carboxymethyl)-1, 4,7,10-tetraazacyclododecane (Gal-DO3A) chelating agents was developed involving full hydroxyl- and carboxyl-group protection in precursors to product. Two sequences of cyclen-N-functionalisation were subsequently investigated, one successfully, towards synthesis of the novel 'smart' bifunctional Gal-PA-DO3A-NH2 chelate. The longitudinal proton relaxivities of the neutral [Gd-(Gal-PA-DO3A-NH2)] and [Gd-(Gal-DO3A)] complexes were increased by 28% and 37% in the presence of beta-galactosidase, respectively.

  18. Complexation of metal ions with humic acid: charge neutralization model

    International Nuclear Information System (INIS)

    Kim, J.I.; Czerwinski, K.R.

    1995-01-01

    A number of different approaches are being used for describing the complexation equilibrium of actinide ions with humic or fulvic acid. The approach chosen and verified experimentally by Tu Muenchen will be discussed with notable examples from experiment. This approach is based on the conception that a given actinide ion is neutralized upon complexation with functional groups of humic or fulvic acid, e.g. carboxylic and phenolic groups, which are known as heterogeneously cross-linked polyelectrolytes. The photon energy transfer experiment with laser light excitation has shown that the actinide ion binding with the functional groups is certainly a chelation process accompanied by metal ion charge neutralization. This fact is in accordance with the experimental evidence of the postulated thermodynamic equilibrium reaction. The experimental results are found to be independent of origin of humic or fulvic acid and applicable for a broad range of pH. (authors). 23 refs., 7 figs., 1 tab

  19. Overview of current chelation practices

    Directory of Open Access Journals (Sweden)

    Y. Aydinok

    2011-12-01

    Full Text Available Deferoxamine (DFO is reference standard therapy for transfusional iron overload since the 1980s. Although it is a highly effective iron chelator, the compliance problem to subcutaneous administration of DFO remains as the major problem. The oral chelator Deferiprone (DFP has no marketing licence in North America, however, it has been licensed in India since 1994 and the European Union (EU granted marketing approval for DFP in 1999, specifically for patients with thalassemia major when DFO is inadequate, intolerable or unacceptable. There are still limited data available on the use of DFP in children between 6 and 10 years of age, and no data on DFP use in children under 6 years of age. Subsequently the oral chelator Deferasirox (DFX was approved by FDA and EMA for the treatment of patients with transfusional iron overload -older than 2 years of age- as first line therapy, in 2005 and 2006 respectively. The primary objective of iron chelation is to maintain body iron at safe levels at all times but once iron is accumulated, the objective of iron chelation is to reduce tissue iron to safe levels which is a slow process. The chelation regimen, dose and frequency of administration, of the chelator(s are mainly determined based on body iron burden, presence of myocardial iron and the transfusional iron loading rate. A proper monitoring of chelation is of importance for measuring the response rate to a particular regimen and providing dose adjustments to enhance chelation efficacy and to avoid toxicity. Efficacy of a chelation regimen may exhibit individual variability resulting from factors such as absorbtion and metabolism of the chelator. Tolerability and compliance are also individual variables effecting the response to chelation. Understanding of advantages and limitations of chelators, accurately determining chelation needs of patients with iron overload and designing individualized chelation regimens with less toxicity but optimum efficacy

  20. Interaction of chelating agents with cadmium in mice and rats

    International Nuclear Information System (INIS)

    Eybl, V.; Sykora, J.; Koutensky, J.; Caisova, D.; Schwartz, A.; Mertl, F.

    1984-01-01

    The influence of several chelating agents (CaDTPA, ZnDTPA, CaEDTA, ZnEDTA, DMSA, D-penicillamine and DMPS, DMP and DDC) on the acute toxicity of CdCl 2 and on the whole body retention and tissue distribution of cadmium after the IV application of /sup 115mCdCl 2 was compared in mice. The chelating agents were applied immediately after the application of cadmium. CaDTPA, ZnDTPA and DMSA appeared to be the most effective antidotes. However, DMSA increased the amount of cadmium retained in kidneys. The treatement of cadmium-poisoned mice with the combination of DMSA (IP) and ZnDTPA (SC) (all the compounds were injected in equimolar dose) decreased the toxicity of cadmium more than treatment with one chelating agents (given in a 2:1 dose). However, by studying the effect of these chelating agents and their combination application of the antidotes showed little or no improvement over the results obtained with the most effective of the individual components. In the urine of rats injected with CdCl 2 and treated with the chelating agents (CaDTPA, ZnDTPA, DMSA), the presence of cadmium complexes was demonstrated. The formation of mixed ligand chelates in vivo was not proved. Experiments in mice given a single injection of /sup 115m/Cd-labeled Cd complexes of DMPS, DMSA and DTPA showed a high retention of cadmium in the organisms after the IV application of CdDMPS and CdDMSA complexes

  1. Interaction of chelating agents with cadmium in mice and rats.

    Science.gov (United States)

    Eybl, V; Sýkora, J; Koutenský, J; Caisová, D; Schwartz, A; Mertl, F

    1984-01-01

    The influence of several chelating agents (CaDTPA, ZnDTPA, CaEDTA, ZnEDTA, DMSA, D-penicillamine and DMPS, DMP and DDC) on the acute toxicity of CdCl2 and on the whole body retention and tissue distribution of cadmium after the IV application of 115mCdCl2 was compared in mice. The chelating agents were applied immediately after the application of cadmium. CaDTPA, ZnDTPA and DMSA appeared to be the most effective antidotes. However, DMSA increased the amount of cadmium retained in kidneys. The treatment of cadmium-poisoned mice with the combination of DMSA (IP) and ZnDTPA (SC) (all the compounds were injected in equimolar dose) decreased the toxicity of cadmium more than treatment with one chelating agents (given in a 2:1 dose). However, by studying the effect of these chelating agents and their combination of the retention and distribution of Cd in mice, it was demonstrated that the combined application of the antidotes showed little or no improvement over the results obtained with the most effective of the individual components. In the urine of rats injected with CdCl2 and treated with the chelating agents (CaDTPA, ZnDTPA, DMSA), the presence of cadmium complexes was demonstrated. The formation of mixed ligand chelates in vivo was not proved. Experiments in mice given a single injection of 115mCd-labeled Cd complexes of DMPS, DMSA and DTPA showed a high retention of cadmium in the organisms after the IV application of CdDMPS and CdDMSA complexes. PMID:6734561

  2. Manganese(II) chelate contrast media

    International Nuclear Information System (INIS)

    Rocklage, S.M.; Quay, S.C.

    1994-01-01

    New chelate forming compounds for use as contrast media in NMR imaging are described. Especially mentioned are manganese(II) ion chelates of N,N' dipyridoxaldiamine, N,N' diacetic acid, and salts and esters thereof. 1 fig

  3. Iron chelating activity, phenol and flavonoid content of some ...

    African Journals Online (AJOL)

    STORAGESEVER

    2008-09-17

    Sep 17, 2008 ... require regular blood transfusions in order to improve both quality of ... fused red blood cells and the excess iron is deposited as ... potentiation of reactive oxygen species (ROS) and .... The percentage inhibition of ferrozine–Fe2+ complex formation was ... estimation of the chelating activity of the coexisting.

  4. Comparing flood loss models of different complexity

    Science.gov (United States)

    Schröter, Kai; Kreibich, Heidi; Vogel, Kristin; Riggelsen, Carsten; Scherbaum, Frank; Merz, Bruno

    2013-04-01

    Any deliberation on flood risk requires the consideration of potential flood losses. In particular, reliable flood loss models are needed to evaluate cost-effectiveness of mitigation measures, to assess vulnerability, for comparative risk analysis and financial appraisal during and after floods. In recent years, considerable improvements have been made both concerning the data basis and the methodological approaches used for the development of flood loss models. Despite of that, flood loss models remain an important source of uncertainty. Likewise the temporal and spatial transferability of flood loss models is still limited. This contribution investigates the predictive capability of different flood loss models in a split sample cross regional validation approach. For this purpose, flood loss models of different complexity, i.e. based on different numbers of explaining variables, are learned from a set of damage records that was obtained from a survey after the Elbe flood in 2002. The validation of model predictions is carried out for different flood events in the Elbe and Danube river basins in 2002, 2005 and 2006 for which damage records are available from surveys after the flood events. The models investigated are a stage-damage model, the rule based model FLEMOps+r as well as novel model approaches which are derived using data mining techniques of regression trees and Bayesian networks. The Bayesian network approach to flood loss modelling provides attractive additional information concerning the probability distribution of both model predictions and explaining variables.

  5. Engineering an antibody with picomolar affinity to DOTA chelates of multiple radionuclides for pretargeted radioimmunotherapy and imaging

    Energy Technology Data Exchange (ETDEWEB)

    Orcutt, Kelly Davis; Slusarczyk, Adrian L. [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Cieslewicz, Maryelise [Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Ruiz-Yi, Benjamin [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Bhushan, Kumar R. [Division of Hematology/Oncology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Frangioni, John V. [Division of Hematology/Oncology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Department of Radiology, Beth Israel Deaconess Medical Center, Boston, MA 02215 (United States); Wittrup, K. Dane, E-mail: wittrup@mit.ed [Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Department of Biological Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States); Koch Institute for Integrative Cancer Research, Massachusetts Institute of Technology, Cambridge, MA 02139 (United States)

    2011-02-15

    Introduction: In pretargeted radioimmunotherapy (PRIT), a bifunctional antibody is administered and allowed to pre-localize to tumor cells. Subsequently, a chelated radionuclide is administered and captured by cell-bound antibody while unbound hapten clears rapidly from the body. We aim to engineer high-affinity binders to 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelates for use in PRIT applications. Methods: We mathematically modeled antibody and hapten pharmacokinetics to analyze hapten tumor retention as a function of hapten binding affinity. Motivated by model predictions, we used directed evolution and yeast surface display to affinity mature the 2D12.5 antibody to DOTA, reformatted as a single chain variable fragment (scFv). Results: Modeling predicts that for high antigen density and saturating bsAb dose, a hapten-binding affinity of 100 pM is needed for near-maximal hapten retention. We affinity matured 2D12.5 with an initial binding constant of about 10 nM to DOTA-yttrium chelates. Affinity maturation resulted in a 1000-fold affinity improvement to biotinylated DOTA-yttrium, yielding an 8.2{+-}1.9 picomolar binder. The high-affinity scFv binds DOTA complexes of lutetium and gadolinium with similar picomolar affinity and indium chelates with low nanomolar affinity. When engineered into a bispecific antibody construct targeting carcinoembryonic antigen, pretargeted high-affinity scFv results in significantly higher tumor retention of a {sup 111}In-DOTA hapten compared to pretargeted wild-type scFv in a xenograft mouse model. Conclusions: We have engineered a versatile, high-affinity, DOTA-chelate-binding scFv. We anticipate it will prove useful in developing pretargeted imaging and therapy protocols to exploit the potential of a variety of radiometals.

  6. Complex scaling in the cluster model

    International Nuclear Information System (INIS)

    Kruppa, A.T.; Lovas, R.G.; Gyarmati, B.

    1987-01-01

    To find the positions and widths of resonances, a complex scaling of the intercluster relative coordinate is introduced into the resonating-group model. In the generator-coordinate technique used to solve the resonating-group equation the complex scaling requires minor changes in the formulae and code. The finding of the resonances does not need any preliminary guess or explicit reference to any asymptotic prescription. The procedure is applied to the resonances in the relative motion of two ground-state α clusters in 8 Be, but is appropriate for any systems consisting of two clusters. (author) 23 refs.; 5 figs

  7. Modeling of anaerobic digestion of complex substrates

    International Nuclear Information System (INIS)

    Keshtkar, A. R.; Abolhamd, G.; Meyssami, B.; Ghaforian, H.

    2003-01-01

    A structured mathematical model of anaerobic conversion of complex organic materials in non-ideally cyclic-batch reactors for biogas production has been developed. The model is based on multiple-reaction stoichiometry (enzymatic hydrolysis, acidogenesis, aceto genesis and methano genesis), microbial growth kinetics, conventional material balances in the liquid and gas phases for a cyclic-batch reactor, liquid-gas interactions, liquid-phase equilibrium reactions and a simple mixing model which considers the reactor volume in two separate sections: the flow-through and the retention regions. The dynamic model describes the effects of reactant's distribution resulting from the mixing conditions, time interval of feeding, hydraulic retention time and mixing parameters on the process performance. The model is applied in the simulation of anaerobic digestion of cattle manure under different operating conditions. The model is compared with experimental data and good correlations are obtained

  8. 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.

  9. 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.

  10. A Practical Philosophy of Complex Climate Modelling

    Science.gov (United States)

    Schmidt, Gavin A.; Sherwood, Steven

    2014-01-01

    We give an overview of the practice of developing and using complex climate models, as seen from experiences in a major climate modelling center and through participation in the Coupled Model Intercomparison Project (CMIP).We discuss the construction and calibration of models; their evaluation, especially through use of out-of-sample tests; and their exploitation in multi-model ensembles to identify biases and make predictions. We stress that adequacy or utility of climate models is best assessed via their skill against more naive predictions. The framework we use for making inferences about reality using simulations is naturally Bayesian (in an informal sense), and has many points of contact with more familiar examples of scientific epistemology. While the use of complex simulations in science is a development that changes much in how science is done in practice, we argue that the concepts being applied fit very much into traditional practices of the scientific method, albeit those more often associated with laboratory work.

  11. Clinical, biological, and skin histopathologic effects of ionic macrocyclic and nonionic linear gadolinium chelates in a rat model of nephrogenic systemic fibrosis.

    Science.gov (United States)

    Fretellier, Nathalie; Idée, Jean-Marc; Guerret, Sylviane; Hollenbeck, Claire; Hartmann, Daniel; González, Walter; Robic, Caroline; Port, Marc; Corot, Claire

    2011-02-01

    the purpose of this study was to compare the clinical, pathologic, and biochemical effects of repeated administrations of ionic macrocyclic or nonionic linear gadolinium chelates (GC) in rats with impaired renal function. rats submitted to subtotal nephrectomy were allocated to single injections of 2.5 mmol/kg of gadodiamide (nonionic linear chelate), nonformulated gadodiamide (ie, without the free ligand caldiamide), gadoterate (ionic macrocyclic chelate), or saline for 5 consecutive days. Blinded semi-quantitative histopathologic and immunohistochemical examinations of the skin were performed, as well as clinical, hematological, and biochemical follow-up. Rats were killed at day 11. Long-term (up to day 32) follow-up of rats was also performed in an auxiliary study. epidermal lesions (ulcerations and scabs) were found in 4 of the 10 rats treated with nonformulated gadodiamide. Two rats survived the study period. Inflammatory signs were observed in this group. No clinical, hematological, or biochemical signs were observed in the saline and gadoterate- or gadodiamide-treated groups. Plasma fibroblast growth factor-23 levels were significantly higher in the gadodiamide group than in the gadoterate group (day 11). Decreased plasma transferrin-bound iron levels were measured in the nonformulated gadodiamide group. Histologic lesions were in the range: nonformulated gadodiamide (superficial epidermal lesions, inflammation, necrosis, and increased cellularity in papillary dermis) > gadodiamide (small superficial epidermal lesions and signs of degradation of collagen fibers in the dermis) > gadoterate (very few pathologic lesions, similar to control rats). repeated administration of the nonionic linear GC gadodiamide to renally impaired rats is associated with more severe histologic lesions and higher FGF-23 plasma levels than the macrocyclic GC gadoterate.

  12. Intrinsic Uncertainties in Modeling Complex Systems.

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, Curtis S; Bramson, Aaron L.; Ames, Arlo L.

    2014-09-01

    Models are built to understand and predict the behaviors of both natural and artificial systems. Because it is always necessary to abstract away aspects of any non-trivial system being modeled, we know models can potentially leave out important, even critical elements. This reality of the modeling enterprise forces us to consider the prospective impacts of those effects completely left out of a model - either intentionally or unconsidered. Insensitivity to new structure is an indication of diminishing returns. In this work, we represent a hypothetical unknown effect on a validated model as a finite perturba- tion whose amplitude is constrained within a control region. We find robustly that without further constraints, no meaningful bounds can be placed on the amplitude of a perturbation outside of the control region. Thus, forecasting into unsampled regions is a very risky proposition. We also present inherent difficulties with proper time discretization of models and representing in- herently discrete quantities. We point out potentially worrisome uncertainties, arising from math- ematical formulation alone, which modelers can inadvertently introduce into models of complex systems. Acknowledgements This work has been funded under early-career LDRD project #170979, entitled "Quantify- ing Confidence in Complex Systems Models Having Structural Uncertainties", which ran from 04/2013 to 09/2014. We wish to express our gratitude to the many researchers at Sandia who con- tributed ideas to this work, as well as feedback on the manuscript. In particular, we would like to mention George Barr, Alexander Outkin, Walt Beyeler, Eric Vugrin, and Laura Swiler for provid- ing invaluable advice and guidance through the course of the project. We would also like to thank Steven Kleban, Amanda Gonzales, Trevor Manzanares, and Sarah Burwell for their assistance in managing project tasks and resources.

  13. Different Epidemic Models on Complex Networks

    International Nuclear Information System (INIS)

    Zhang Haifeng; Small, Michael; Fu Xinchu

    2009-01-01

    Models for diseases spreading are not just limited to SIS or SIR. For instance, for the spreading of AIDS/HIV, the susceptible individuals can be classified into different cases according to their immunity, and similarly, the infected individuals can be sorted into different classes according to their infectivity. Moreover, some diseases may develop through several stages. Many authors have shown that the individuals' relation can be viewed as a complex network. So in this paper, in order to better explain the dynamical behavior of epidemics, we consider different epidemic models on complex networks, and obtain the epidemic threshold for each case. Finally, we present numerical simulations for each case to verify our results.

  14. A new copper(II) chelate complex with tridentate ligand: Synthesis, crystal and molecular electronic structure of aqua-(diethylenetriamine-N, N‧, N‧‧)-copper(II) sulfate monohydrate and its fire retardant properties

    Science.gov (United States)

    Lavrenyuk, H.; Mykhalichko, O.; Zarychta, B.; Olijnyk, V.; Mykhalichko, B.

    2015-09-01

    The crystals of a new aqua-(diethylenetriamine-N, N‧, N‧‧)-copper(II) sulfate monohydrate have been synthesized by direct interaction of solid copper(II) sulfate pentahydrate with diethylenetriamine (deta). The crystal structure of [Cu(deta)H2O]SO4ṡH2O (1) has been determined by X-ray diffraction methods at 100 K and characterized using X-ray powder diffraction pattern: space group P 1 bar, a = 7.2819(4), b = 8.4669(4), c = 8.7020(3) Å, α = 83.590(3), β = 89.620(4), γ = 84.946(4)°, Z = 2. The environment of the Cu(II) atom is a distorted, elongated square pyramid which consists of three nitrogen atoms of the deta molecule and oxygen atom of the water molecule in the basal plane of the square pyramid (the average lengths of the in-plane Cu-N and Cu-O bonds are 2.00 Å). The apical position of the coordination polyhedron is occupied by complementary oxygen atom of the sulfate anion (the length of the axial Cu-O bond is 2.421(1) Å). The crystal packing is governed by strong hydrogen bonds of O-H⋯O and N-H⋯O types. The ab initio quantum-chemical calculations have been performed by the restricted Hartree-Fock method with a basis set 6-31∗G using the structural data of [Cu(deta)H2O]SO4ṡH2O. It has been ascertained that the degenerate d-orbitals of the Cu2+ ion split under the co-action of both the square-pyramidal coordination and the chelation. It is significant that visually observed crystals color (blue-violet) of the [Cu(deta)H2O]SO4ṡH2O complex is in good agreement with the calculated value of wavelength of visible light (λ = 5735 Å) which is closely related to the energy of the absorbed photon (Δ = 2.161 eV). Furthermore, the stereo-chemical aspect of influence of the CuSO4 upon combustibility of modified epoxy-amine polymers has been scrutinized.

  15. FRAM Modelling Complex Socio-technical Systems

    CERN Document Server

    Hollnagel, Erik

    2012-01-01

    There has not yet been a comprehensive method that goes behind 'human error' and beyond the failure concept, and various complicated accidents have accentuated the need for it. The Functional Resonance Analysis Method (FRAM) fulfils that need. This book presents a detailed and tested method that can be used to model how complex and dynamic socio-technical systems work, and understand both why things sometimes go wrong but also why they normally succeed.

  16. Complex Constructivism: A Theoretical Model of Complexity and Cognition

    Science.gov (United States)

    Doolittle, Peter E.

    2014-01-01

    Education has long been driven by its metaphors for teaching and learning. These metaphors have influenced both educational research and educational practice. Complexity and constructivism are two theories that provide functional and robust metaphors. Complexity provides a metaphor for the structure of myriad phenomena, while constructivism…

  17. Complex networks under dynamic repair model

    Science.gov (United States)

    Chaoqi, Fu; Ying, Wang; Kun, Zhao; Yangjun, Gao

    2018-01-01

    Invulnerability is not the only factor of importance when considering complex networks' security. It is also critical to have an effective and reasonable repair strategy. Existing research on network repair is confined to the static model. The dynamic model makes better use of the redundant capacity of repaired nodes and repairs the damaged network more efficiently than the static model; however, the dynamic repair model is complex and polytropic. In this paper, we construct a dynamic repair model and systematically describe the energy-transfer relationships between nodes in the repair process of the failure network. Nodes are divided into three types, corresponding to three structures. We find that the strong coupling structure is responsible for secondary failure of the repaired nodes and propose an algorithm that can select the most suitable targets (nodes or links) to repair the failure network with minimal cost. Two types of repair strategies are identified, with different effects under the two energy-transfer rules. The research results enable a more flexible approach to network repair.

  18. From complex to simple: interdisciplinary stochastic models

    International Nuclear Information System (INIS)

    Mazilu, D A; Zamora, G; Mazilu, I

    2012-01-01

    We present two simple, one-dimensional, stochastic models that lead to a qualitative understanding of very complex systems from biology, nanoscience and social sciences. The first model explains the complicated dynamics of microtubules, stochastic cellular highways. Using the theory of random walks in one dimension, we find analytical expressions for certain physical quantities, such as the time dependence of the length of the microtubules, and diffusion coefficients. The second one is a stochastic adsorption model with applications in surface deposition, epidemics and voter systems. We introduce the ‘empty interval method’ and show sample calculations for the time-dependent particle density. These models can serve as an introduction to the field of non-equilibrium statistical physics, and can also be used as a pedagogical tool to exemplify standard statistical physics concepts, such as random walks or the kinetic approach of the master equation. (paper)

  19. Thiolato-bridged RuIIAgIRuII trinuclear complex composed of bis(bipyridine)ruthenium(II) units with chelating 2-aminoethanethiolate: conversion to a disulfide-bridged RuIIRuII dinuclear complex.

    Science.gov (United States)

    Tamura, Motoshi; Matsuura, Noriyuki; Kawamoto, Tatsuya; Konno, Takumi

    2007-08-20

    The reaction of [Ru(solvent)2(bpy)2]2+ (bpy = 2,2'-bipyridine) with Haet (2-aminoethanethiol) in ethanol/water in the presence of Ag+ gave a thiolato-bridged RuIIAgIRuII trinuclear complex, [Ag{Ru(aet)(bpy)2}2]3+, in which two [RuII(aet)(bpy)2]+ units are linked by an AgI atom. When this complex was treated with HCl in acetonitrile/water, a disulfide-bridged RuIIRuII dinuclear complex, [Ru2(cysta)(bpy)4]4+ (cysta = cystamine), was produced as a result of the removal of an AgI atom and the autoxidation of thiolato groups. It was found that the dinuclear structure in [Ru2(cysta)(bpy)4]4+ is reverted back to [Ag{Ru(aet)(bpy)2}2]3+ by treatment with Ag+ assisted by Zn reduction.

  20. A SIMULATION MODEL OF THE GAS COMPLEX

    Directory of Open Access Journals (Sweden)

    Sokolova G. E.

    2016-06-01

    Full Text Available The article considers the dynamics of gas production in Russia, the structure of sales in the different market segments, as well as comparative dynamics of selling prices on these segments. Problems of approach to the creation of the gas complex using a simulation model, allowing to estimate efficiency of the project and determine the stability region of the obtained solutions. In the presented model takes into account the unit repayment of the loan, allowing with the first year of simulation to determine the possibility of repayment of the loan. The model object is a group of gas fields, which is determined by the minimum flow rate above which the project is cost-effective. In determining the minimum source flow rate for the norm of discount is taken as a generalized weighted average percentage on debt and equity taking into account risk premiums. He also serves as the lower barrier to internal rate of return below which the project is rejected as ineffective. Analysis of the dynamics and methods of expert evaluation allow to determine the intervals of variation of the simulated parameters, such as the price of gas and the exit gas complex at projected capacity. Calculated using the Monte Carlo method, for each random realization of the model simulated values of parameters allow to obtain a set of optimal for each realization of values minimum yield of wells, and also allows to determine the stability region of the solution.

  1. Bifunctional chelating agent for the design and development of site specific radiopharmaceuticals and biomolecule conjugation strategy

    Science.gov (United States)

    Katti, Kattesh V.; Prabhu, Kandikere R.; Gali, Hariprasad; Pillarsetty, Nagavara Kishore; Volkert, Wynn A.

    2003-10-21

    There is provided a method of labeling a biomolecule with a transition metal or radiometal in a site specific manner to produce a diagnostic or therapeutic pharmaceutical compound by synthesizing a P.sub.2 N.sub.2 -bifunctional chelating agent intermediate, complexing the intermediate with a radio metal or a transition metal, and covalently linking the resulting metal-complexed bifunctional chelating agent with a biomolecule in a site specific manner. Also provided is a method of synthesizing the --PR.sub.2 containing biomolecules by synthesizing a P.sub.2 N.sub.2 -bifunctional chelating agent intermediate, complexing the intermediate with a radiometal or a transition metal, and covalently linking the resulting radio metal-complexed bifunctional chelating agent with a biomolecule in a site specific manner. There is provided a therapeutic or diagnostic agent comprising a --PR.sub.2 containing biomolecule.

  2. Structured analysis and modeling of complex systems

    Science.gov (United States)

    Strome, David R.; Dalrymple, Mathieu A.

    1992-01-01

    The Aircrew Evaluation Sustained Operations Performance (AESOP) facility at Brooks AFB, Texas, combines the realism of an operational environment with the control of a research laboratory. In recent studies we collected extensive data from the Airborne Warning and Control Systems (AWACS) Weapons Directors subjected to high and low workload Defensive Counter Air Scenarios. A critical and complex task in this environment involves committing a friendly fighter against a hostile fighter. Structured Analysis and Design techniques and computer modeling systems were applied to this task as tools for analyzing subject performance and workload. This technology is being transferred to the Man-Systems Division of NASA Johnson Space Center for application to complex mission related tasks, such as manipulating the Shuttle grappler arm.

  3. Chelators for investigating zinc metalloneurochemistry

    OpenAIRE

    Radford, Robert John; Lippard, Stephen J.

    2013-01-01

    The physiology and pathology of mobile zinc signaling has become an important topic in metalloneurochemistry. To study the action of mobile zinc effectively, specialized tools are required that probe the temporal and positional changes of zinc ions within live tissue and cells. In the present article we describe the design and implementation of selective zinc chelators as antagonists to interrogate the function of mobile zinc, with an emphasis on the pools of vesicular zinc in the terminals o...

  4. The adsorption of chelating reagents on oxide minerals

    International Nuclear Information System (INIS)

    Bryson, M.A.W.

    1984-06-01

    This work constitutes a fundamental study of the interaction between chelating reagents and oxide minerals. The adsorption mechanisms have been elucidated for most of the systems generated by the oxides of copper(II) or iron(III) and chelating reagents octyl hydroxamate, N-phenylbenzohydroxamate, salicylaldoxime, 5-nitro-salicylaldoxime or 8-hydroxyquinoline. In order to better understand the adsorption process associated with copper(II) oxide, the oxide was recrystallized to produce a coarser material with a more uniform surface. This allowed the oxide surface to be viewed under the scanning electron microscope. A detailed investigation of the effect of the system variables; pH, conditioning period, concentration, temperature, surface area and dispersing reagent on the rate of precipitation of the copper chelate species of general form, Cu(chel) 2 , was made. In addition the chemical nature of the adsorbed species and the structural form of the precipitates were determined with the aid of infra-red spectroscopy and the scanning electron microscope. On the basis of these results a model has been formulated for the adsorption processes. The precipitation process was examined in more detail by the study of the adsorption of chelate on copper metal. Contact angle measurements of air bubbles on copper metal conditioned with chelate were related to the adsorption results in an attempt to isolate the optimum conditions for flotation of oxide minerals

  5. Glass Durability Modeling, Activated Complex Theory (ACT)

    International Nuclear Information System (INIS)

    CAROL, JANTZEN

    2005-01-01

    The most important requirement for high-level waste glass acceptance for disposal in a geological repository is the chemical durability, expressed as a glass dissolution rate. During the early stages of glass dissolution in near static conditions that represent a repository disposal environment, a gel layer resembling a membrane forms on the glass surface through which ions exchange between the glass and the leachant. The hydrated gel layer exhibits acid/base properties which are manifested as the pH dependence of the thickness and nature of the gel layer. The gel layer has been found to age into either clay mineral assemblages or zeolite mineral assemblages. The formation of one phase preferentially over the other has been experimentally related to changes in the pH of the leachant and related to the relative amounts of Al +3 and Fe +3 in a glass. The formation of clay mineral assemblages on the leached glass surface layers ,lower pH and Fe +3 rich glasses, causes the dissolution rate to slow to a long-term steady state rate. The formation of zeolite mineral assemblages ,higher pH and Al +3 rich glasses, on leached glass surface layers causes the dissolution rate to increase and return to the initial high forward rate. The return to the forward dissolution rate is undesirable for long-term performance of glass in a disposal environment. An investigation into the role of glass stoichiometry, in terms of the quasi-crystalline mineral species in a glass, has shown that the chemistry and structure in the parent glass appear to control the activated surface complexes that form in the leached layers, and these mineral complexes ,some Fe +3 rich and some Al +3 rich, play a role in whether or not clays or zeolites are the dominant species formed on the leached glass surface. The chemistry and structure, in terms of Q distributions of the parent glass, are well represented by the atomic ratios of the glass forming components. Thus, glass dissolution modeling using simple

  6. Chaos from simple models to complex systems

    CERN Document Server

    Cencini, Massimo; Vulpiani, Angelo

    2010-01-01

    Chaos: from simple models to complex systems aims to guide science and engineering students through chaos and nonlinear dynamics from classical examples to the most recent fields of research. The first part, intended for undergraduate and graduate students, is a gentle and self-contained introduction to the concepts and main tools for the characterization of deterministic chaotic systems, with emphasis to statistical approaches. The second part can be used as a reference by researchers as it focuses on more advanced topics including the characterization of chaos with tools of information theor

  7. Iron chelates: a challenge to chemists and Moessbauer spectroscopists

    Energy Technology Data Exchange (ETDEWEB)

    Homonnay, Z., E-mail: homonnay@chem.elte.hu; Szilagyi, P. A.; Vertes, A. [Eoetvoes Lorand University, Laboratory of Nuclear Chemistry, Institute of Chemistry (Hungary); Kuzmann, E. [Hungarian Academy of Sciences, Department of Nuclear Chemistry, Chemical Research Center (Hungary); Sharma, V. K. [Florida Institute of Technology (United States); Molnar, G.; Bousseksou, A. [CNRS UPR-8241, Laboratoire de Chimie de Coordination (France); Greneche, J.-M. [Universite du Maine, Laboratoire de Physique de l' Etat Condense, CNRS UMR 6087 (France); Brausam, A.; Meier, R.; Eldik, R. van [University of Erlangen-Nuernberg, Institute for Inorganic Chemistry (Germany)

    2008-02-15

    The speciation of iron in aqueous solutions containing Fe{sup 3+} and selected chelates such as EDTA, EDDA, CDTA and HEDTA has been studied using transmission {sup 57}Fe Moessbauer spectrometry in frozen solutions. The protonation of various complexes as well as binuclear complex formation could be detected as a function of pH. Autoreduction of Fe{sup 3+} to Fe{sup 2+} was observed in several cases. Reaction with hydrogen peroxide proved to be rather different for the four ligands, while the dihapto complex [XFe({eta}{sup 2}-O{sub 2})]{sup 3-} had surprisingly identical Moessbauer parameters for X = EDTA, CDTA or HEDTA. Paramagnetic spin relaxation observed in the Moessbauer spectra was found to be strongly influenced by the identity of the chelating ligand, despite the basically spin-spin origin of the phenomenon.

  8. Complex singlet extension of the standard model

    International Nuclear Information System (INIS)

    Barger, Vernon; McCaskey, Mathew; Langacker, Paul; Ramsey-Musolf, Michael; Shaughnessy, Gabe

    2009-01-01

    We analyze a simple extension of the standard model (SM) obtained by adding a complex singlet to the scalar sector (cxSM). We show that the cxSM can contain one or two viable cold dark matter candidates and analyze the conditions on the parameters of the scalar potential that yield the observed relic density. When the cxSM potential contains a global U(1) symmetry that is both softly and spontaneously broken, it contains both a viable dark matter candidate and the ingredients necessary for a strong first order electroweak phase transition as needed for electroweak baryogenesis. We also study the implications of the model for discovery of a Higgs boson at the Large Hadron Collider.

  9. Extension of association models to complex chemicals

    DEFF Research Database (Denmark)

    Avlund, Ane Søgaard

    Summary of “Extension of association models to complex chemicals”. Ph.D. thesis by Ane Søgaard Avlund The subject of this thesis is application of SAFT type equations of state (EoS). Accurate and predictive thermodynamic models are important in many industries including the petroleum industry......; CPA and sPC-SAFT. Phase equilibrium and monomer fraction calculations with sPC-SAFT for methanol are used in the thesis to illustrate the importance of parameter estimation when using SAFT. Different parameter sets give similar pure component vapor pressure and liquid density results, whereas very...... association is presented in the thesis, and compared to the corresponding lattice theory. The theory for intramolecular association is then applied in connection with sPC-SAFT for mixtures containing glycol ethers. Calculations with sPC-SAFT (without intramolecular association) are presented for comparison...

  10. Chelate forms of biometalls. Theoretical aspects of obtaining and characteristics

    Directory of Open Access Journals (Sweden)

    A. Kapustyan

    2017-04-01

    Full Text Available The problem of microelements bioavailability is highlighted and the correct ways of its solution are substantiated as a result of generalization of theoretical aspects of obtaining of the biometals chelate forms. The characteristics of the main biogenic elements, their physiological significance, electrochemical properties are presented. The main examples of the participation of biometals in various biological processes are given. The properties and the structure peculiarities of biometals coordination complexes are considered in detail. It is shown that in obtaining of biometals chelate forms, there is the mutual selectivity and the affinity of biometals and ligands. The main factors of obtaining a hard metal complex are given. Potential bioligands for obtaining bioavailable forms of microelements are detailed. Among them there are amino acids, peptides, proteins, nucleic acids, carbohydrates. The possible character of complexation depending on the nature of the bioligand is indicated. Practical examples of preparation of biometals mixed ligand complexes are given. The expediency of using metabolic products and processing of lactic acid bacteria as promising components of mixed ligand chelate complexes is substantiated. These substances contain in their composition a mass of potential donor atoms that are capable to form covalent and coordination bonds with biomethalles, and also possess high biological and immunotropic activities. The use of this system in the biocoordination compounds of the "metals of life" can provide a synergistic effect of the components, significantly to expand the range of their physiological activity and to increase the degree of assimilation by the body.

  11. The Model of Complex Structure of Quark

    Science.gov (United States)

    Liu, Rongwu

    2017-09-01

    In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

  12. Modelling thermodynamic properties of lanthanide (LnL)3+ and actinide (AnL)3+ complexes with tridentate planar nitrogen ligands (L)

    International Nuclear Information System (INIS)

    Ionova, G.; Rabbe, C.; Charbonnel, M.C.; Hill, C.; Guillaumont, D.; Guillaumont, R.; Ionov, S.; Madic, C.

    2004-01-01

    We report here the results obtained from a systematic theoretical study on the thermodynamic properties of trivalent lanthanide (Ln) and actinide (An) complexes with chelating nitrogen tridentate ligands. The mechanism of chelation has been investigated and the role of cation dissolution is investigated through a comparison of the thermodynamic properties of solvated cations and complexes. The difference in thermodynamic properties of LnL and AnL complexes is analyzed. (authors)

  13. Clinical Complexity in Medicine: A Measurement Model of Task and Patient Complexity.

    Science.gov (United States)

    Islam, R; Weir, C; Del Fiol, G

    2016-01-01

    Complexity in medicine needs to be reduced to simple components in a way that is comprehensible to researchers and clinicians. Few studies in the current literature propose a measurement model that addresses both task and patient complexity in medicine. The objective of this paper is to develop an integrated approach to understand and measure clinical complexity by incorporating both task and patient complexity components focusing on the infectious disease domain. The measurement model was adapted and modified for the healthcare domain. Three clinical infectious disease teams were observed, audio-recorded and transcribed. Each team included an infectious diseases expert, one infectious diseases fellow, one physician assistant and one pharmacy resident fellow. The transcripts were parsed and the authors independently coded complexity attributes. This baseline measurement model of clinical complexity was modified in an initial set of coding processes and further validated in a consensus-based iterative process that included several meetings and email discussions by three clinical experts from diverse backgrounds from the Department of Biomedical Informatics at the University of Utah. Inter-rater reliability was calculated using Cohen's kappa. The proposed clinical complexity model consists of two separate components. The first is a clinical task complexity model with 13 clinical complexity-contributing factors and 7 dimensions. The second is the patient complexity model with 11 complexity-contributing factors and 5 dimensions. The measurement model for complexity encompassing both task and patient complexity will be a valuable resource for future researchers and industry to measure and understand complexity in healthcare.

  14. Reducing Spatial Data Complexity for Classification Models

    International Nuclear Information System (INIS)

    Ruta, Dymitr; Gabrys, Bogdan

    2007-01-01

    Intelligent data analytics gradually becomes a day-to-day reality of today's businesses. However, despite rapidly increasing storage and computational power current state-of-the-art predictive models still can not handle massive and noisy corporate data warehouses. What is more adaptive and real-time operational environment requires multiple models to be frequently retrained which further hinders their use. Various data reduction techniques ranging from data sampling up to density retention models attempt to address this challenge by capturing a summarised data structure, yet they either do not account for labelled data or degrade the classification performance of the model trained on the condensed dataset. Our response is a proposition of a new general framework for reducing the complexity of labelled data by means of controlled spatial redistribution of class densities in the input space. On the example of Parzen Labelled Data Compressor (PLDC) we demonstrate a simulatory data condensation process directly inspired by the electrostatic field interaction where the data are moved and merged following the attracting and repelling interactions with the other labelled data. The process is controlled by the class density function built on the original data that acts as a class-sensitive potential field ensuring preservation of the original class density distributions, yet allowing data to rearrange and merge joining together their soft class partitions. As a result we achieved a model that reduces the labelled datasets much further than any competitive approaches yet with the maximum retention of the original class densities and hence the classification performance. PLDC leaves the reduced dataset with the soft accumulative class weights allowing for efficient online updates and as shown in a series of experiments if coupled with Parzen Density Classifier (PDC) significantly outperforms competitive data condensation methods in terms of classification performance at the

  15. Reducing Spatial Data Complexity for Classification Models

    Science.gov (United States)

    Ruta, Dymitr; Gabrys, Bogdan

    2007-11-01

    Intelligent data analytics gradually becomes a day-to-day reality of today's businesses. However, despite rapidly increasing storage and computational power current state-of-the-art predictive models still can not handle massive and noisy corporate data warehouses. What is more adaptive and real-time operational environment requires multiple models to be frequently retrained which further hinders their use. Various data reduction techniques ranging from data sampling up to density retention models attempt to address this challenge by capturing a summarised data structure, yet they either do not account for labelled data or degrade the classification performance of the model trained on the condensed dataset. Our response is a proposition of a new general framework for reducing the complexity of labelled data by means of controlled spatial redistribution of class densities in the input space. On the example of Parzen Labelled Data Compressor (PLDC) we demonstrate a simulatory data condensation process directly inspired by the electrostatic field interaction where the data are moved and merged following the attracting and repelling interactions with the other labelled data. The process is controlled by the class density function built on the original data that acts as a class-sensitive potential field ensuring preservation of the original class density distributions, yet allowing data to rearrange and merge joining together their soft class partitions. As a result we achieved a model that reduces the labelled datasets much further than any competitive approaches yet with the maximum retention of the original class densities and hence the classification performance. PLDC leaves the reduced dataset with the soft accumulative class weights allowing for efficient online updates and as shown in a series of experiments if coupled with Parzen Density Classifier (PDC) significantly outperforms competitive data condensation methods in terms of classification performance at the

  16. On sampling and modeling complex systems

    International Nuclear Information System (INIS)

    Marsili, Matteo; Mastromatteo, Iacopo; Roudi, Yasser

    2013-01-01

    The study of complex systems is limited by the fact that only a few variables are accessible for modeling and sampling, which are not necessarily the most relevant ones to explain the system behavior. In addition, empirical data typically undersample the space of possible states. We study a generic framework where a complex system is seen as a system of many interacting degrees of freedom, which are known only in part, that optimize a given function. We show that the underlying distribution with respect to the known variables has the Boltzmann form, with a temperature that depends on the number of unknown variables. In particular, when the influence of the unknown degrees of freedom on the known variables is not too irregular, the temperature decreases as the number of variables increases. This suggests that models can be predictable only when the number of relevant variables is less than a critical threshold. Concerning sampling, we argue that the information that a sample contains on the behavior of the system is quantified by the entropy of the frequency with which different states occur. This allows us to characterize the properties of maximally informative samples: within a simple approximation, the most informative frequency size distributions have power law behavior and Zipf’s law emerges at the crossover between the under sampled regime and the regime where the sample contains enough statistics to make inferences on the behavior of the system. These ideas are illustrated in some applications, showing that they can be used to identify relevant variables or to select the most informative representations of data, e.g. in data clustering. (paper)

  17. [Bifunctional chelates of Rh-105, Au-199, and other metallic radionuclides as potential radiotherapeutic agents

    International Nuclear Information System (INIS)

    1991-01-01

    Progress during this period is reported under the following headings: Diethylenetriamine based and related bifunctional chelating agents and their complexation with Rh-105, Au-198, Pd-109, cu-67, In-111, and Co-57; studies of Pd-109, Rh-105 and Tc-99m with bifunctional chelates based on phenylenediamine; establishment of an appropriate protein assay method for conjugated proteins; studies of new bifunctional Bi, Tri and tetradentate amine oxime ligands with Rh-105; IgG and antibody B72.3 conjugation studies by HPLC Techniques with bifunctional metal chelates; and progress on ligand systems for Au(III)

  18. [Bifunctional chelates of Rh-105, Au-199, and other metallic radionuclides as potential radiotherapeutic agents

    Energy Technology Data Exchange (ETDEWEB)

    1991-12-31

    Progress during this period is reported under the following headings: Diethylenetriamine based and related bifunctional chelating agents and their complexation with Rh-105, Au-198, Pd-109, cu-67, In-111, and Co-57; studies of Pd-109, Rh-105 and Tc-99m with bifunctional chelates based on phenylenediamine; establishment of an appropriate protein assay method for conjugated proteins; studies of new bifunctional Bi, Tri and tetradentate amine oxime ligands with Rh-105; IgG and antibody B72.3 conjugation studies by HPLC Techniques with bifunctional metal chelates; and progress on ligand systems for Au(III).

  19. (Bifunctional chelates of Rh-105, Au-199, and other metallic radionuclides as potential radiotherapeutic agents)

    Energy Technology Data Exchange (ETDEWEB)

    1991-01-01

    Progress during this period is reported under the following headings: Diethylenetriamine based and related bifunctional chelating agents and their complexation with Rh-105, Au-198, Pd-109, cu-67, In-111, and Co-57; studies of Pd-109, Rh-105 and Tc-99m with bifunctional chelates based on phenylenediamine; establishment of an appropriate protein assay method for conjugated proteins; studies of new bifunctional Bi, Tri and tetradentate amine oxime ligands with Rh-105; IgG and antibody B72.3 conjugation studies by HPLC Techniques with bifunctional metal chelates; and progress on ligand systems for Au(III).

  20. Chelate chase of radiopharmaceuticals reversibly bound to monoclonal antibodies improves dosimetry

    International Nuclear Information System (INIS)

    Goodwin, D.A.; Smith, S.I.; Meares, C.F.; David, G.S.; McTigue, M.; Finston, R.A.

    1986-01-01

    One hundred micrograms of monoclonal antibody (MoAb) CHA 255 with a binding constant Kb of 4 x 10 9 was complexed with indium-111 labeled BLEDTA II, GLEDTA IV, benzyl EDTA, and an EDTA conjugate of Fab. The 24-hour tumor and organ distribution in BALB/c mice bearing KHJJ tumors was studied for each compound alone, the antibody complex, and 3 hours following a chelate chase of the antibody complex. Whole-body biological half-life was measured for 7 days with and without a chelate chase for each antibody complex. The 24-hour whole-body counts dropped 20-60% within 3 hours of administering the chelate chase. Blood concentration fell over 89% within 3 hours of administering the chase and there was a decrease in concentration in all organs, except the kidneys, of 10 to 85%. Theoretical equivalent human doses were calculated from the 24-hour organ concentrations, effective half-life, and MIRD 11 S values (absorbed dose per cumulated activity). Liver and spleen were the target organs, with the dose ranging from 0.50 to 3.91 rads per millicurie. The reduction in organ radiation dose varied up to 95% following the chelate chase. Rapid selective renal clearance of chelate labeled radiopharmaceuticals by competitive inhibition (chelate chase) of their reversible binding to monoclonal antibodies, greatly improves the radiation dosimetry of tumor imaging agents. 28 references, 5 figures, 5 tables

  1. Modeling the Structure and Complexity of Engineering Routine Design Problems

    NARCIS (Netherlands)

    Jauregui Becker, Juan Manuel; Wits, Wessel Willems; van Houten, Frederikus J.A.M.

    2011-01-01

    This paper proposes a model to structure routine design problems as well as a model of its design complexity. The idea is that having a proper model of the structure of such problems enables understanding its complexity, and likewise, a proper understanding of its complexity enables the development

  2. Synthesis, spectroscopic, thermal and molecular modeling studies of Zn2+, Cd2+ and UO22+ complexes of Schiff bases containing triazole moiety. Antimicrobial, anticancer, antioxidant and DNA binding studies.

    Science.gov (United States)

    Gaber, Mohamed; El-Ghamry, Hoda A; Fathalla, Shaimaa K; Mansour, Mohammed A

    2018-02-01

    A novel series of Zn 2+ , Cd 2+ and UO 2 2+ complexes of ligands namely 1-[(5-mercapto-1H-1,2,4-triazole-3-ylimino) methyl]naphthalene-2-ol (HL 1 ) and [(1H-1,2,4-triazole-3-ylimino) methyl] naphthalene-2-ol (HL 2 ) have been prepared and characterized by different analytical and spectral techniques. The stoichiometry, stereochemistry, conductivity measurements and mode of bonding of the complexes have been elucidated. Accurate comparison of the IR spectra of the ligands with their metal chelates proved the involvement of nitrogen atoms of the azomethine group and/or triazole ring in chelation in addition to the deprotonated hydroxyl oxygen. The UV-Vis and molar conductance data supported the octahedral geometry for the metal complexes. TGA technique has been used to study the thermal decomposition way of the metal complexes and the thermo kinetic parameters were estimated. Valuable information is obtained from calculations of molecular parameters using the molecular modeling techniques. The interaction between the metal complexes and CT-DNA has been studied from which the binding constants (k b ) were calculated. The Schiff bases and their metal chelates have shown potent antimicrobial, antioxidant and antitumor activities. The antitumor activities of the compounds have been tested in vitro against HEPG2 cell line and in silico by the molecular docking analysis with the VEGFR-2 receptor responsible for angiogenesis. Copyright © 2017 Elsevier B.V. All rights reserved.

  3. A study on the adsorption and subsurface transport of radioactive solutes in the presence of chelating agents

    International Nuclear Information System (INIS)

    Baik, Min Hoon

    1994-02-01

    In this study, adsorption and transport models were developed to analyze the effect of chelating agents on the adsorption and subsurface transport of radioactive solutes. The effect of chelating agents on the adsorption of radioactive solutes was analyzed by developing an adsorption model based upon the extended concept of distribution coefficient reflecting the presence of chelating agents. Also, a batch adsorption experiment was conducted in order to validate the developed adsorption model and to investigate the effect of chelating agent on the adsorption of radioactive metal solutes. In this experiment, a Cobalt(II)/EDTA/Bentonite system was considered as a representative chelation/adsorption system. It was found from the results that the presence of chelating agents significantly reduced the adsorbing capacity of geologic media such as clay minerals and soils. Thus it was concluded that the presence of chelating agents even in a small amount could contribute to the mobilization of radioactive solutes from radioactive waste burial sites by reducing the adsorbing capacity of geologic media. The effect of chelating agents on the transport of radioactive solutes in subsurface porous media was analyzed by formulating an advective-dispersive transport model which incorporated chelate formation, adsorption, decay, and degradations and by introducing the concept of a tenad. Particularly the governing equation for the tenad of radioactive solutes, M, was presented as a linear partial differential form by introducing the extended distribution coefficient, K D . The calculated results from the model showed that the transport rate of the chelated radionuclides was much greater than that of the free ionic radionuclides. This much faster transport of the chelated radionuclides was found to be due to the lower retardation factor of the chelated radionuclides than the free ionic radionuclides. The effect of parameters on the transport of radioactive solutes was also analyzed

  4. Chelation of thallium by combining deferasirox and desferrioxamine in rats.

    Science.gov (United States)

    Saljooghi, Amir Shokooh; Babaie, Maryam; Mendi, Fatemeh Delavar; Zahmati, Maliheh; Saljooghi, Zoheir Shokouh

    2016-01-01

    The hypothesis that two known chelators deferasirox (4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-benzoic acid) and desferrioxamine (DFO) might be more efficient as combined treatment than as monotherapies in removing thallium from the body was tested in a new acute rat model. 7-week-old male Wistar rats received chelators: deferasirox (orally), DFO (intraperitoneal; i.p.), or deferasirox + DFO as 75 or 150 mg/kg dose half an hour after a single i.p. administration of 8 mg thallium/kg body weight in the form of chloride. Serum thallium concentration, urinary thallium, and iron excretions were determined by graphite furnace atomic absorption spectrometry. Both chelators were effective only at the higher dose level, while DFO was more effective than deferasirox in enhancing urinary thallium excretion, deferasirox was more effective than DFO in enhancing urinary iron excretion. In the combined treatment group, deferasirox did not increase the DFO effect on thallium and DFO did not increase the effect of deferasirox on iron elimination. Our results support the usefulness of this animal model for preliminary in vivo testing of thallium chelators. Urinary values were more useful because of the high variability of serum results. © The Author(s) 2013.

  5. f-Element Ion Chelation in Highly Basic Media

    International Nuclear Information System (INIS)

    Paine, Robert T.

    1999-01-01

    High-level radioactive waste (HLW) generated in the DOE complex is stored in tanks at several sites, but predominantly it is found at the Hanford reservation. Much of the material has been exposed to high pHs, consequently the waste exists in a complex, poorly understood mixture of solids, gels and solutions. The final waste remediation plan may involve chemical separation of fractions and a suitable, well developed molecular chemistry basis for performing these separations is not available. Indeed, the fundamental chemical behavior of most radioactive nuclides in basic media is not known. The goal of this project is to undertake fundamental studies of the coordination chemistry of f-element species in basic aqueous solutions containing common waste treatment ions (e.g., NO3 -, CO3 2-, organic carboxylates, and EDTA), as well as new waste scrubbing chelators produced in this study. The experimental agenda includes: 1. Studies of the speciation of Sr and Ln ions in basic solutions wit h and without common counterions; 2. Preparations of new multifunctional ligands that may act as strong, ion-specific chelators for Sr and/or Ln ions in basic media; and 3. Studies of the coordination and dissolution behavior of oxide-hydroxide species, as well as in insoluble sols, gels, and precipitates in combination with new chelating ligands. It is anticipated that this coordination chemistry will facilitate the design of advanced separation schemes required for handling the complex waste matrices found at the Hanford HLW facility

  6. Characterization of antibody-chelator conjugates: Determination of chelator content by terbium fluorescence titration

    Energy Technology Data Exchange (ETDEWEB)

    Brandt, K.D.; Schnobrich, K.E.; Johnson, D.K. (Abbott Laboratories, Department 90M, Abbott Park, IL (United States))

    1991-01-01

    Fluorescence titrations were performed by adding varying mole ratios of terbium(III) to antibody conjugates formed by benzyl isothiocyanate derivatives of three different polyaminopolycarboxylate chelators (NTA, EDTA, and DTPA) and the results compared to values for average chelator content obtained by cobalt-57 binding assays. For two different murine monoclonal antibodies, the average chelator content obtained by terbium fluorescence titration correlated closely with that measured by the cobalt-57 binding assay. It is concluded that lanthanide fluorescence titrations provide a useful alternative to radiometal binding assays for the determination of chelator content in protein-chelator conjugates.

  7. Characterization of antibody-chelator conjugates: Determination of chelator content by terbium fluorescence titration

    International Nuclear Information System (INIS)

    Brandt, K.D.; Schnobrich, K.E.; Johnson, D.K.

    1991-01-01

    Fluorescence titrations were performed by adding varying mole ratios of terbium(III) to antibody conjugates formed by benzyl isothiocyanate derivatives of three different polyaminopolycarboxylate chelators (NTA, EDTA, and DTPA) and the results compared to values for average chelator content obtained by cobalt-57 binding assays. For two different murine monoclonal antibodies, the average chelator content obtained by terbium fluorescence titration correlated closely with that measured by the cobalt-57 binding assay. It is concluded that lanthanide fluorescence titrations provide a useful alternative to radiometal binding assays for the determination of chelator content in protein-chelator conjugates

  8. Beliefs about chelation among thalassemia patients

    Directory of Open Access Journals (Sweden)

    Trachtenberg Felicia L

    2012-12-01

    Full Text Available Abstract Background Understanding patients’ views about medication is crucial to maximize adherence. Thalassemia is a congenital blood disorder requiring chronic blood transfusions and daily iron chelation therapy. Methods The Beliefs in Medicine Questionnaire (BMQ was used to assess beliefs in chelation in thalassemia patients from North America and London in the Thalassemia Longitudinal Cohort (TLC of the Thalassemia Clinical Research Network (TCRN. Chelation adherence was based on patient report of doses administered out of those prescribed in the last four weeks. Results Of 371 patients (ages 5-58y, mean 24y, 93% were transfused and 92% receiving chelation (26% deferoxamine (DFO; a slow subcutaneous infusion via portable pump, 63% oral, 11% combination. Patients expressed high “necessity” for transfusion (96%, DFO chelation (92% and oral chelation (89%, with lower “concern” about treatment (48%, 39%, 19% respectively. Concern about oral chelation was significantly lower than that of DFO (p Conclusions Despite their requirement for multimodal therapy, thalassemia patients have positive views about medicine, more so than in other disease populations. Patients may benefit from education about the tolerability of chelation and strategies to effectively cope with side effects, both of which might be beneficial in lowering body iron burden. Clinicaltrials.gov identifier NCT00661804

  9. Modeling competitive substitution in a polyelectrolyte complex

    International Nuclear Information System (INIS)

    Peng, B.; Muthukumar, M.

    2015-01-01

    We have simulated the invasion of a polyelectrolyte complex made of a polycation chain and a polyanion chain, by another longer polyanion chain, using the coarse-grained united atom model for the chains and the Langevin dynamics methodology. Our simulations reveal many intricate details of the substitution reaction in terms of conformational changes of the chains and competition between the invading chain and the chain being displaced for the common complementary chain. We show that the invading chain is required to be sufficiently longer than the chain being displaced for effecting the substitution. Yet, having the invading chain to be longer than a certain threshold value does not reduce the substitution time much further. While most of the simulations were carried out in salt-free conditions, we show that presence of salt facilitates the substitution reaction and reduces the substitution time. Analysis of our data shows that the dominant driving force for the substitution process involving polyelectrolytes lies in the release of counterions during the substitution

  10. Modelling of information processes management of educational complex

    Directory of Open Access Journals (Sweden)

    Оксана Николаевна Ромашкова

    2014-12-01

    Full Text Available This work concerns information model of the educational complex which includes several schools. A classification of educational complexes formed in Moscow is given. There are also a consideration of the existing organizational structure of the educational complex and a suggestion of matrix management structure. Basic management information processes of the educational complex were conceptualized.

  11. Sandpile model for relaxation in complex systems

    International Nuclear Information System (INIS)

    Vazquez, A.; Sotolongo-Costa, O.; Brouers, F.

    1997-10-01

    The relaxation in complex systems is, in general, nonexponential. After an initial rapid decay the system relaxes slowly following a long time tail. In the present paper a sandpile moderation of the relaxation in complex systems is analysed. Complexity is introduced by a process of avalanches in the Bethe lattice and a feedback mechanism which leads to slower decay with increasing time. In this way, some features of relaxation in complex systems: long time tails relaxation, aging, and fractal distribution of characteristic times, are obtained by simple computer simulations. (author)

  12. Copper and Zinc Chelation as a Treatment of Alzheimer's Disease

    Science.gov (United States)

    Hodak, Miroslav; Bernholc, Jerry

    2014-03-01

    Alzheimer's disease (AD) is a neurodegenerative disorder affecting millions of people in the U.S. The cause of the disease remains unknown, but amyloid- β (A β), a short peptide, is considered causal its pathogenesis. At cellular level, AD is characterized by deposits mainly composed of A β that also contain elevated levels of transition metals ions. Targeting metals is a promising new strategy for AD treatment, which uses moderately strong metal chelators to sequester them from A β or the environment. PBT2 is a chelating compound that has been the most promising in clinical trials. In our work, we use computer simulations to investigate complexes of a close analog of PBT2 with Cu2+ and Zn2+ ions. The calculations employ KS/FD DFT method, which combines Kohn-Sham DFT with the frozen-density DFT to achieve efficient description of explicit solvent beyond the first solvation shell. Our work is based on recent experiments and examines both 1:1 and 2:1 chelator-metal stochiometries detected experimentally. The results show that copper attaches more strongly than zinc, find that 1:1 complexes involve water in the first coordination shell and determine which one of several possible 2:1 geometries is the most preferable.

  13. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  14. Modeling the Chemical Complexity in Titan's Atmosphere

    Science.gov (United States)

    Vuitton, Veronique; Yelle, Roger; Klippenstein, Stephen J.; Horst, Sarah; Lavvas, Panayotis

    2018-06-01

    Titan's atmospheric chemistry is extremely complicated because of the multiplicity of chemical as well as physical processes involved. Chemical processes begin with the dissociation and ionization of the most abundant species, N2 and CH4, by a variety of energy sources, i.e. solar UV and X-ray photons, suprathermal electrons (reactions involving radicals as well as positive and negative ions, all possibly in some excited electronic and vibrational state. Heterogeneous chemistry at the surface of the aerosols could also play a significant role. The efficiency and outcome of these reactions depends strongly on the physical characteristics of the atmosphere, namely pressure and temperature, ranging from 1.5×103 to 10-10 mbar and from 70 to 200 K, respectively. Moreover, the distribution of the species is affected by molecular diffusion and winds as well as escape from the top of the atmosphere and condensation in the lower stratosphere.Photochemical and microphysical models are the keystones of our understanding of Titan's atmospheric chemistry. Their main objective is to compute the distribution and nature of minor chemical species (typically containing up to 6 carbon atoms) and haze particles, respectively. Density profiles are compared to the available observations, allowing to identify important processes and to highlight those that remain to be constrained in the laboratory, experimentally and/or theoretically. We argue that positive ion chemistry is at the origin of complex organic molecules, such as benzene, ammonia and hydrogen isocyanide while neutral-neutral radiative association reactions are a significant source of alkanes. We find that negatively charged macromolecules (m/z ~100) attract the abundant positive ions, which ultimately leads to the formation of the aerosols. We also discuss the possibility that an incoming flux of oxygen from Enceladus, another Saturn's satellite, is responsible for the presence of oxygen-bearing species in Titan's reductive

  15. Modelling the complex dynamics of vegetation, livestock and rainfall ...

    African Journals Online (AJOL)

    Open Access DOWNLOAD FULL TEXT ... In this paper, we present mathematical models that incorporate ideas from complex systems theory to integrate several strands of rangeland theory in a hierarchical framework. ... Keywords: catastrophe theory; complexity theory; disequilibrium; hysteresis; moving attractors

  16. Characterization of commercial iron chelates and their behavior in an alkaline and calcareous soil.

    Science.gov (United States)

    Cantera, Rodrigo G; Zamarreño, Angel M; García-Mina, José M

    2002-12-18

    Iron deficiency is a common problem for many plants grown in alkaline and calcareous soils. To correct this problem, iron is supplied to plants as chelates. Several iron chelates are sold under diverse trademarks with different characteristics. This work evaluated 18 commercial products containing the most representative chelated iron sources used in agricultural practice in Spain when the study was done, namely the ferric chelates of EDDHA, EDDHMA, EDDCHA, EDDHSA, EDTA, and DTPA. The chelates were comprehensively characterized and quantitated by several techniques, including several chromatographic methods. Iron and chelate dynamics in soil were also studied in a model alkaline and calcareous soil. Results indicate that, in this model soil, among the different iron compounds studied only FeEDDHA and analogues have the capacity to maintain soluble iron in soil solution over time. These results are in agreement with general experience under field conditions. Furthermore, among the different ortho-ortho isomers of FeEDDHA's, FeEDDHSA and FeEDDCHA showed greater capacity than FeEDDHA and FeEDDHMA to maintain the chelated iron in soil solution over time.

  17. Click-to-Chelate: Development of Technetium and Rhenium-Tricarbonyl Labeled Radiopharmaceuticals

    Directory of Open Access Journals (Sweden)

    Thomas L. Mindt

    2013-03-01

    Full Text Available The Click-to-Chelate approach is a highly efficient strategy for the radiolabeling of molecules of medicinal interest with technetium and rhenium-tricarbonyl cores. Reaction of azide-functionalized molecules with alkyne prochelators by the Cu(I-catalyzed azide-alkyne cycloaddition (CuAAC; click reaction enables the simultaneous synthesis and conjugation of tridentate chelating systems for the stable complexation of the radiometals. In many cases, the functionalization of (biomolecules with the ligand system and radiolabeling can be achieved by convenient one-pot procedures. Since its first report in 2006, Click-to-Chelate has been applied to the development of numerous novel radiotracers with promising potential for translation into the clinic. This review summarizes the use of the Click-to-Chelate approach in radiopharmaceutical sciences and provides a perspective for future applications.

  18. Generative complexity of Gray-Scott model

    Science.gov (United States)

    Adamatzky, Andrew

    2018-03-01

    In the Gray-Scott reaction-diffusion system one reactant is constantly fed in the system, another reactant is reproduced by consuming the supplied reactant and also converted to an inert product. The rate of feeding one reactant in the system and the rate of removing another reactant from the system determine configurations of concentration profiles: stripes, spots, waves. We calculate the generative complexity-a morphological complexity of concentration profiles grown from a point-wise perturbation of the medium-of the Gray-Scott system for a range of the feeding and removal rates. The morphological complexity is evaluated using Shannon entropy, Simpson diversity, approximation of Lempel-Ziv complexity, and expressivity (Shannon entropy divided by space-filling). We analyse behaviour of the systems with highest values of the generative morphological complexity and show that the Gray-Scott systems expressing highest levels of the complexity are composed of the wave-fragments (similar to wave-fragments in sub-excitable media) and travelling localisations (similar to quasi-dissipative solitons and gliders in Conway's Game of Life).

  19. Chiral DOTA chelators as an improved platform for biomedical imaging and therapy applications.

    Science.gov (United States)

    Dai, Lixiong; Jones, Chloe M; Chan, Wesley Ting Kwok; Pham, Tiffany A; Ling, Xiaoxi; Gale, Eric M; Rotile, Nicholas J; Tai, William Chi-Shing; Anderson, Carolyn J; Caravan, Peter; Law, Ga-Lai

    2018-02-27

    Despite established clinical utilisation, there is an increasing need for safer, more inert gadolinium-based contrast agents, and for chelators that react rapidly with radiometals. Here we report the syntheses of a series of chiral DOTA chelators and their corresponding metal complexes and reveal properties that transcend the parent DOTA compound. We incorporated symmetrical chiral substituents around the tetraaza ring, imparting enhanced rigidity to the DOTA cavity, enabling control over the range of stereoisomers of the lanthanide complexes. The Gd chiral DOTA complexes are shown to be orders of magnitude more inert to Gd release than [GdDOTA] - . These compounds also exhibit very-fast water exchange rates in an optimal range for high field imaging. Radiolabeling studies with (Cu-64/Lu-177) also demonstrate faster labelling properties. These chiral DOTA chelators are alternative general platforms for the development of stable, high relaxivity contrast agents, and for radiometal complexes used for imaging and/or therapy.

  20. Chelating agents in pharmacology, toxicology and therapeutics

    International Nuclear Information System (INIS)

    1988-01-01

    The proceedings contain 71 abstracts of papers. Fourteen abstracts were inputted in INIS. The topics covered include: the effects of chelating agents on the retention of 63 Ni, 109 Cd, 203 Hg, 144 Ce, 95 Nb and the excretion of 210 Po, 63 Ni, 48 V, 239 Pu, 241 Am, 54 Mn; the applications of tracer techniques for studies of the efficacy of chelation therapy in patients with heart and brain disorders; and the treatment of metal poisoning with chelating agents. (J.P.)

  1. Investigation of a potential macromolecular MRI contrast agent prepared from PPI (G = 2, polypropyleneimine, generation 2) dendrimer bifunctional chelates

    Science.gov (United States)

    Wang, Jianxin Steven

    The long-term objective is to develop magnetic resonance (MR) contrast agents that actively and passively target tumors for diagnosis and therapy. Many diagnostic imaging techniques for cancer lack specificity. A dendrimer based magnetic resonance imaging contrast agent has been developed with large proton relaxation enhancements and high molecular relaxivities. A new type of linear dendrimer based MRI contrast agent that is built from the polypropyleneimine and polyamidoamine dendrimers in which free amines have been conjugated to the chelate DTPA, which further formed the complex with Gadolinium (Gd) was studied. The specific research goals were to test the hypothesis that a linear chelate with macromolecular agents can be used in vitro and in vivo. This work successfully examined the adequacy and viability of the application for this agent in vitro and in vivo. A small animal whole body counter was designed and constructed to allow us to monitor biodistribution and kinetic mechanisms using a radioisotope labeled complex. The procedures of metal labeling, separation and purification have been established from this work. A biodistribution study has been performed using radioisotope induced organ/tissue counting and gamma camera imaging. The ratio of percentage of injected dose per gram organ/tissue for kidney and liver is 3.71 from whole body counter and 3.77 from the gamma camera. The results suggested that retention of Gd (III) is too high and a more kinetically stable chelate should be developed. The pharmacokinetic was evaluated in the whole animal model with the whole body clearance, and a kinetics model was developed. The pharmacokinetic results showed a bi-exponential decay in the animal model with two component excretion constants 1.43e(-5) and 0.0038511, which give half-lives of 3 hours and 33.6 days, respectively. Magnetic resonance imaging of this complex resulted in a 52% contrast enhancement in the rat kidney following the agents' administration in

  2. Characterization and thermogravimetric analysis of lanthanide hexafluoroacetylacetone chelates.

    Science.gov (United States)

    Shahbazi, Shayan; Stratz, S Adam; Auxier, John D; Hanson, Daniel E; Marsh, Matthew L; Hall, Howard L

    2017-01-01

    This work reports the thermodynamic characterizations of organometallic species as a vehicle for the rapid separation of volatile nuclear fission products via gas chromatography due to differences in adsorption enthalpy. Because adsorption and sublimation thermodynamics are linearly correlated, there is considerable motivation to determine sublimation enthalpies. A method of isothermal thermogravimetric analysis, TGA-MS and melting point analysis are employed on thirteen lanthanide 1,1,1,5,5,5-hexafluoroacetylacetone complexes to determine sublimation enthalpies. An empirical correlation is used to estimate adsorption enthalpies of lanthanide complexes on a quartz column from the sublimation data. Additionally, four chelates are characterized by SC-XRD, elemental analysis, FTIR and NMR.

  3. New method for studying the efficiency of chelating agents of the polyamine acid series for internal decontamination

    International Nuclear Information System (INIS)

    Lafuma, J.; Nenot, J.C.; Morin, M.

    1968-01-01

    We followed the biological fate of a complex formed on one side with either a rare earth (cerium-144) or a transuranium element (plutonium-239), and on the other side with a chelating agent of the polyamino acid series (EDTA, BAETA, DTPA, TTHA). This method allowed to study: 1 - the in vivo stability of the various complexes and to compare them; 2 - the stability of the complexes as a function of the isotope - chelating agent weight relationships; 3 - the metabolism of the chelating agents resulting in stable complexes, i. e. DTPA and TTHA mainly. This simple method brought out the higher efficiency, of DTPA in chelating rare earths and plutonium and for therapeutic purposes. (authors) [fr

  4. Dioxomolybdenum(VI chelates of bioinorganic, catalytic, and medicinal relevance: Studies on some cis-dioxomolybdenum(VI complexes involving O, N-donor 4-oximino-2-pyrazoline-5-one derivatives

    Directory of Open Access Journals (Sweden)

    R.C. Maurya

    2015-05-01

    Full Text Available A new series of five mixed-ligand complexes of dioxomolybdenum(VI of the general composition [MoO2(L2(H2O2], where LH = 4-acetyloxime-3-methyl-1-phenyl-2-pyrazolin-5-one (aomppH, 3-methyl-1-phenyl-4-propionyloxime-2-pyrazolin-5-one (mppopH, 4-butyryloxime-3-methyl-1-phenyl-2-pyrazolin-5-one (buomppH, 4-iso-butyryloxime-3-methyl-1-phenyl-2-pyrazolin-5-one (ibuomppH or 4-benzoyloxime-3-methyl-1-phenyl-2-pyrazolin-5-one (bomppH has been synthesized by the interaction of [MoO2(acac2] with the said ligands in ethanol medium. The complexes so obtained were characterized by elemental analyses, molar conductance, decomposition temperature and magnetic measurements, thermogravimetric analyses, 1H NMR, IR, mass, and electronic spectral studies. The 3D molecular modeling and analysis for bond lengths and bond angles have also been carried out for one of the representative compound, [MoO2(aomppH2(H2O2] (1 to substantiate the proposed structure.

  5. Modeling Complex Workflow in Molecular Diagnostics

    Science.gov (United States)

    Gomah, Mohamed E.; Turley, James P.; Lu, Huimin; Jones, Dan

    2010-01-01

    One of the hurdles to achieving personalized medicine has been implementing the laboratory processes for performing and reporting complex molecular tests. The rapidly changing test rosters and complex analysis platforms in molecular diagnostics have meant that many clinical laboratories still use labor-intensive manual processing and testing without the level of automation seen in high-volume chemistry and hematology testing. We provide here a discussion of design requirements and the results of implementation of a suite of lab management tools that incorporate the many elements required for use of molecular diagnostics in personalized medicine, particularly in cancer. These applications provide the functionality required for sample accessioning and tracking, material generation, and testing that are particular to the evolving needs of individualized molecular diagnostics. On implementation, the applications described here resulted in improvements in the turn-around time for reporting of more complex molecular test sets, and significant changes in the workflow. Therefore, careful mapping of workflow can permit design of software applications that simplify even the complex demands of specialized molecular testing. By incorporating design features for order review, software tools can permit a more personalized approach to sample handling and test selection without compromising efficiency. PMID:20007844

  6. Complex systems modeling by cellular automata

    NARCIS (Netherlands)

    Kroc, J.; Sloot, P.M.A.; Rabuñal Dopico, J.R.; Dorado de la Calle, J.; Pazos Sierra, A.

    2009-01-01

    In recent years, the notion of complex systems proved to be a very useful concept to define, describe, and study various natural phenomena observed in a vast number of scientific disciplines. Examples of scientific disciplines that highly benefit from this concept range from physics, mathematics,

  7. Modeling pitch perception of complex tones

    NARCIS (Netherlands)

    Houtsma, A.J.M.

    1986-01-01

    When one listens to a series of harmonic complex tones that have no acoustic energy at their fundamental frequencies, one usually still hears a melody that corresponds to those missing fundamentals. Since it has become evident some two decades ago that neither Helmholtz's difference tone theory nor

  8. Chelates for Micronutrient Nutrition among Crops

    Indian Academy of Sciences (India)

    years, it has been recognised that compounds containing che- lated metals could .... when using small amounts and no build up of harmful levels. ... degradation of iron chelates. .... down by soil microorganisms into much smaller units for ab-.

  9. Radiopharmaceutical chelates and method of external imaging

    International Nuclear Information System (INIS)

    1976-01-01

    The preparation of the following chemicals is described: chelates of technetium-99m, cobalt-57, gallium-67, gallium-68, indium-111 or indium-113m and a substituted iminodiacetic acid or an 8-hydroxyquinoline useful as a radiopharmaceutical external imaging agent. The compounds described are suitable for intravenous injection, have an excellent in vivo stability and are good organ seekers. Tin(II) choride or other tin(II) compounds are used as chelating agents

  10. Fluid extraction using carbon dioxide and organophosphorus chelating agents

    Science.gov (United States)

    Smart, Neil G.; Wai, Chien M.; Lin, Yuehe; Kwang, Yak Hwa

    1998-01-01

    Methods for extracting metalloid and metal species from a solid or liquid material by exposing the material to a fluid solvent, particularly supercritical CO.sub.2, and a chelating agent are described. The chelating agent forms a chelate with the species, the chelate being soluble in the fluid to allow removal of the species from the material. In preferred embodiments the extraction solvent is supercritical CO.sub.2 and the chelating agent comprises an organophosphorous chelating agent, particularly sulfur-containing organophosphorous chelating agents, including mixtures of chelating agents. Examples of chelating agents include monothiophosphinic acid, di-thiophosphinic acid, phosphine sulfite, phosphorothioic acid, and mixtures thereof. The method provides an environmentally benign process for removing metal and metalloids from industrial waste solutions, particularly acidic solutions. Both the chelate and the supercritical fluid can be regenerated and the contaminant species recovered to provide an economic, efficient process.

  11. The utility of Earth system Models of Intermediate Complexity

    NARCIS (Netherlands)

    Weber, S.L.

    2010-01-01

    Intermediate-complexity models are models which describe the dynamics of the atmosphere and/or ocean in less detail than conventional General Circulation Models (GCMs). At the same time, they go beyond the approach taken by atmospheric Energy Balance Models (EBMs) or ocean box models by

  12. Advances in dynamic network modeling in complex transportation systems

    CERN Document Server

    Ukkusuri, Satish V

    2013-01-01

    This book focuses on the latest in dynamic network modeling, including route guidance and traffic control in transportation systems and other complex infrastructure networks. Covers dynamic traffic assignment, flow modeling, mobile sensor deployment and more.

  13. Narrowing the gap between network models and real complex systems

    OpenAIRE

    Viamontes Esquivel, Alcides

    2014-01-01

    Simple network models that focus only on graph topology or, at best, basic interactions are often insufficient to capture all the aspects of a dynamic complex system. In this thesis, I explore those limitations, and some concrete methods of resolving them. I argue that, in order to succeed at interpreting and influencing complex systems, we need to take into account  slightly more complex parts, interactions and information flows in our models.This thesis supports that affirmation with five a...

  14. Uncertainty and Complexity in Mathematical Modeling

    Science.gov (United States)

    Cannon, Susan O.; Sanders, Mark

    2017-01-01

    Modeling is an effective tool to help students access mathematical concepts. Finding a math teacher who has not drawn a fraction bar or pie chart on the board would be difficult, as would finding students who have not been asked to draw models and represent numbers in different ways. In this article, the authors will discuss: (1) the properties of…

  15. Information, complexity and efficiency: The automobile model

    Energy Technology Data Exchange (ETDEWEB)

    Allenby, B. [Lucent Technologies (United States)]|[Lawrence Livermore National Lab., CA (United States)

    1996-08-08

    The new, rapidly evolving field of industrial ecology - the objective, multidisciplinary study of industrial and economic systems and their linkages with fundamental natural systems - provides strong ground for believing that a more environmentally and economically efficient economy will be more information intensive and complex. Information and intellectual capital will be substituted for the more traditional inputs of materials and energy in producing a desirable, yet sustainable, quality of life. While at this point this remains a strong hypothesis, the evolution of the automobile industry can be used to illustrate how such substitution may, in fact, already be occurring in an environmentally and economically critical sector.

  16. Modeling Power Systems as Complex Adaptive Systems

    Energy Technology Data Exchange (ETDEWEB)

    Chassin, David P.; Malard, Joel M.; Posse, Christian; Gangopadhyaya, Asim; Lu, Ning; Katipamula, Srinivas; Mallow, J V.

    2004-12-30

    Physical analogs have shown considerable promise for understanding the behavior of complex adaptive systems, including macroeconomics, biological systems, social networks, and electric power markets. Many of today's most challenging technical and policy questions can be reduced to a distributed economic control problem. Indeed, economically based control of large-scale systems is founded on the conjecture that the price-based regulation (e.g., auctions, markets) results in an optimal allocation of resources and emergent optimal system control. This report explores the state-of-the-art physical analogs for understanding the behavior of some econophysical systems and deriving stable and robust control strategies for using them. We review and discuss applications of some analytic methods based on a thermodynamic metaphor, according to which the interplay between system entropy and conservation laws gives rise to intuitive and governing global properties of complex systems that cannot be otherwise understood. We apply these methods to the question of how power markets can be expected to behave under a variety of conditions.

  17. Linking Complexity and Sustainability Theories: Implications for Modeling Sustainability Transitions

    Directory of Open Access Journals (Sweden)

    Camaren Peter

    2014-03-01

    Full Text Available In this paper, we deploy a complexity theory as the foundation for integration of different theoretical approaches to sustainability and develop a rationale for a complexity-based framework for modeling transitions to sustainability. We propose a framework based on a comparison of complex systems’ properties that characterize the different theories that deal with transitions to sustainability. We argue that adopting a complexity theory based approach for modeling transitions requires going beyond deterministic frameworks; by adopting a probabilistic, integrative, inclusive and adaptive approach that can support transitions. We also illustrate how this complexity-based modeling framework can be implemented; i.e., how it can be used to select modeling techniques that address particular properties of complex systems that we need to understand in order to model transitions to sustainability. In doing so, we establish a complexity-based approach towards modeling sustainability transitions that caters for the broad range of complex systems’ properties that are required to model transitions to sustainability.

  18. Mathematical modeling and optimization of complex structures

    CERN Document Server

    Repin, Sergey; Tuovinen, Tero

    2016-01-01

    This volume contains selected papers in three closely related areas: mathematical modeling in mechanics, numerical analysis, and optimization methods. The papers are based upon talks presented  on the International Conference for Mathematical Modeling and Optimization in Mechanics, held in Jyväskylä, Finland, March 6-7, 2014 dedicated to Prof. N. Banichuk on the occasion of his 70th birthday. The articles are written by well-known scientists working in computational mechanics and in optimization of complicated technical models. Also, the volume contains papers discussing the historical development, the state of the art, new ideas, and open problems arising in  modern continuum mechanics and applied optimization problems. Several papers are concerned with mathematical problems in numerical analysis, which are also closely related to important mechanical models. The main topics treated include:  * Computer simulation methods in mechanics, physics, and biology;  * Variational problems and methods; minimiz...

  19. Hierarchical Models of the Nearshore Complex System

    National Research Council Canada - National Science Library

    Werner, Brad

    2004-01-01

    .... This grant was termination funding for the Werner group, specifically aimed at finishing up and publishing research related to synoptic imaging of near shore bathymetry, testing models for beach cusp...

  20. Complex models of nodal nuclear data

    International Nuclear Information System (INIS)

    Dufek, Jan

    2011-01-01

    During the core simulations, nuclear data are required at various nodal thermal-hydraulic and fuel burnup conditions. The nodal data are also partially affected by thermal-hydraulic and fuel burnup conditions in surrounding nodes as these change the neutron energy spectrum in the node. Therefore, the nodal data are functions of many parameters (state variables), and the more state variables are considered by the nodal data models the more accurate and flexible the models get. The existing table and polynomial regression models, however, cannot reflect the data dependences on many state variables. As for the table models, the number of mesh points (and necessary lattice calculations) grows exponentially with the number of variables. As for the polynomial regression models, the number of possible multivariate polynomials exceeds the limits of existing selection algorithms that should identify a few dozens of the most important polynomials. Also, the standard scheme of lattice calculations is not convenient for modelling the data dependences on various burnup conditions since it performs only a single or few burnup calculations at fixed nominal conditions. We suggest a new efficient algorithm for selecting the most important multivariate polynomials for the polynomial regression models so that dependences on many state variables can be considered. We also present a new scheme for lattice calculations where a large number of burnup histories are accomplished at varied nodal conditions. The number of lattice calculations being performed and the number of polynomials being analysed are controlled and minimised while building the nodal data models of a required accuracy. (author)

  1. Integrated Modeling of Complex Optomechanical Systems

    Science.gov (United States)

    Andersen, Torben; Enmark, Anita

    2011-09-01

    Mathematical modeling and performance simulation are playing an increasing role in large, high-technology projects. There are two reasons; first, projects are now larger than they were before, and the high cost calls for detailed performance prediction before construction. Second, in particular for space-related designs, it is often difficult to test systems under realistic conditions beforehand, and mathematical modeling is then needed to verify in advance that a system will work as planned. Computers have become much more powerful, permitting calculations that were not possible before. At the same time mathematical tools have been further developed and found acceptance in the community. Particular progress has been made in the fields of structural mechanics, optics and control engineering, where new methods have gained importance over the last few decades. Also, methods for combining optical, structural and control system models into global models have found widespread use. Such combined models are usually called integrated models and were the subject of this symposium. The objective was to bring together people working in the fields of groundbased optical telescopes, ground-based radio telescopes, and space telescopes. We succeeded in doing so and had 39 interesting presentations and many fruitful discussions during coffee and lunch breaks and social arrangements. We are grateful that so many top ranked specialists found their way to Kiruna and we believe that these proceedings will prove valuable during much future work.

  2. Benzimidazolyl methyliminodiacetic acids: new bifunctional chelators of technetium for hepatobiliary scintigraphy

    International Nuclear Information System (INIS)

    Hunt, F.C.; Wilson, J.G.; Maddalena, D.J.

    1979-01-01

    Dimethyl- and chloro- substituted benzimidazolyl methyliminodiacetic acids have been synthesized and evaluated as new bifunctional chelators of /sup 99m/Tc. Stannous chelates of these compounds were prepared as freeze-dried kits and labeled with /sup 99m/Tc. The radiopharmaceuticals thus prepared were rapidly excreted by the hepatobiliary system of rats and rabbits with little urinary excretion. The chloro- compound had a higher biliary and lesser urinary excretion than the dimethyl- however both technetium complexes provided good scintigraphic images of the hepatobiliary system in animals. The compounds behaved similarly to the /sup 99m/Tc-lidocaine iminodiacetic acid [HIDA] complexes with respect to their biliary elimination

  3. Smart modeling and simulation for complex systems practice and theory

    CERN Document Server

    Ren, Fenghui; Zhang, Minjie; Ito, Takayuki; Tang, Xijin

    2015-01-01

    This book aims to provide a description of these new Artificial Intelligence technologies and approaches to the modeling and simulation of complex systems, as well as an overview of the latest scientific efforts in this field such as the platforms and/or the software tools for smart modeling and simulating complex systems. These tasks are difficult to accomplish using traditional computational approaches due to the complex relationships of components and distributed features of resources, as well as the dynamic work environments. In order to effectively model the complex systems, intelligent technologies such as multi-agent systems and smart grids are employed to model and simulate the complex systems in the areas of ecosystem, social and economic organization, web-based grid service, transportation systems, power systems and evacuation systems.

  4. The sigma model on complex projective superspaces

    Energy Technology Data Exchange (ETDEWEB)

    Candu, Constantin; Mitev, Vladimir; Schomerus, Volker [DESY, Hamburg (Germany). Theory Group; Quella, Thomas [Amsterdam Univ. (Netherlands). Inst. for Theoretical Physics; Saleur, Hubert [CEA Saclay, 91 - Gif-sur-Yvette (France). Inst. de Physique Theorique; USC, Los Angeles, CA (United States). Physics Dept.

    2009-08-15

    The sigma model on projective superspaces CP{sup S-1} {sup vertical} {sup stroke} {sup S} gives rise to a continuous family of interacting 2D conformal field theories which are parametrized by the curvature radius R and the theta angle {theta}. Our main goal is to determine the spectrum of the model, non-perturbatively as a function of both parameters. We succeed to do so for all open boundary conditions preserving the full global symmetry of the model. In string theory parlor, these correspond to volume filling branes that are equipped with a monopole line bundle and connection. The paper consists of two parts. In the first part, we approach the problem within the continuum formulation. Combining combinatorial arguments with perturbative studies and some simple free field calculations, we determine a closed formula for the partition function of the theory. This is then tested numerically in the second part. There we propose a spin chain regularization of the CP{sup S-1} {sup vertical} {sup stroke} {sup S} model with open boundary conditions and use it to determine the spectrum at the conformal fixed point. The numerical results are in remarkable agreement with the continuum analysis. (orig.)

  5. The sigma model on complex projective superspaces

    International Nuclear Information System (INIS)

    Candu, Constantin; Mitev, Vladimir; Schomerus, Volker; Quella, Thomas; Saleur, Hubert; USC, Los Angeles, CA

    2009-08-01

    The sigma model on projective superspaces CP S-1 vertical stroke S gives rise to a continuous family of interacting 2D conformal field theories which are parametrized by the curvature radius R and the theta angle θ. Our main goal is to determine the spectrum of the model, non-perturbatively as a function of both parameters. We succeed to do so for all open boundary conditions preserving the full global symmetry of the model. In string theory parlor, these correspond to volume filling branes that are equipped with a monopole line bundle and connection. The paper consists of two parts. In the first part, we approach the problem within the continuum formulation. Combining combinatorial arguments with perturbative studies and some simple free field calculations, we determine a closed formula for the partition function of the theory. This is then tested numerically in the second part. There we propose a spin chain regularization of the CP S-1 vertical stroke S model with open boundary conditions and use it to determine the spectrum at the conformal fixed point. The numerical results are in remarkable agreement with the continuum analysis. (orig.)

  6. Targeted Catalytic Inactivation of Angiotensin Converting Enzyme by Lisinopril-Coupled Transition Metal Chelates

    Science.gov (United States)

    Joyner, Jeff C.; Hocharoen, Lalintip; Cowan, J. A.

    2012-01-01

    A series of compounds that target reactive transition metal chelates to somatic Angiotensin Converting Enzyme (sACE-1) have been synthesized. Half maximal inhibitory concentrations (IC50) and rate constants for both inactivation and cleavage of full length sACE-1 have been determined and evaluated in terms of metal-chelate size, charge, reduction potential, coordination unsaturation, and coreactant selectivity. Ethylenediamine-tetraacetic acid (EDTA), nitrilotriacetic acid (NTA), 1,4,7,10-tetraazacyclo-dodecane-1,4,7,10-tetraacetic acid (DOTA), and tripeptide GGH were linked to the lysine sidechain of lisinopril by EDC/NHS coupling. The resulting amide-linked chelate-lisinopril (EDTA-lisinopril, NTA-lisinopril, DOTA-lisinopril, and GGH-lisinopril) conjugates were used to form coordination complexes with iron, cobalt, nickel and copper, such that lisinopril could mediate localization of the reactive metal chelates to sACE-1. ACE activity was assayed by monitoring cleavage of the fluorogenic substrate Mca-RPPGFSAFK(Dnp)-OH, a derivative of bradykinin, following pre-incubation with metal-chelate-lisinopril compounds. Concentration-dependent inhibition of sACE-1 by metal-chelate-lisinopril complexes revealed IC50 values ranging from 44 nM to 4,500 nM for Ni-NTA-lisinopril and Ni-DOTA-lisinopril, respectively, versus 1.9 nM for lisinopril. Stronger inhibition was correlated with smaller size and lower negative charge of the attached metal chelates. Time-dependent inactivation of sACE-1 by metal-chelate-lisinopril complexes revealed a remarkable range of catalytic activities, with second order rate constants as high as 150,000 M−1min−1 (Cu-GGH-lisinopril), while catalyst-mediated cleavage of sACE-1 typically occurred at much lower rates, indicating that inactivation arose primary from sidechain modification. Optimal inactivation of sACE-1 was observed when the reduction potential for the metal center was poised near 1000 mV, reflecting the difficulty of protein

  7. Targeted catalytic inactivation of angiotensin converting enzyme by lisinopril-coupled transition-metal chelates.

    Science.gov (United States)

    Joyner, Jeff C; Hocharoen, Lalintip; Cowan, J A

    2012-02-22

    A series of compounds that target reactive transition-metal chelates to somatic angiotensin converting enzyme (sACE-1) have been synthesized. Half-maximal inhibitory concentrations (IC(50)) and rate constants for both inactivation and cleavage of full-length sACE-1 have been determined and evaluated in terms of metal chelate size, charge, reduction potential, coordination unsaturation, and coreactant selectivity. Ethylenediaminetetraacetic acid (EDTA), nitrilotriacetic acid (NTA), 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA), and tripeptide GGH were linked to the lysine side chain of lisinopril by 1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide hydrochloride/N-hydroxysuccinimide coupling. The resulting amide-linked chelate-lisinopril (EDTA-lisinopril, NTA-lisinopril, DOTA-lisinopril, and GGH-lisinopril) conjugates were used to form coordination complexes with iron, cobalt, nickel, and copper, such that lisinopril could mediate localization of the reactive metal chelates to sACE-1. ACE activity was assayed by monitoring cleavage of the fluorogenic substrate Mca-RPPGFSAFK(Dnp)-OH, a derivative of bradykinin, following preincubation with metal chelate-lisinopril compounds. Concentration-dependent inhibition of sACE-1 by metal chelate-lisinopril complexes revealed IC(50) values ranging from 44 to 4500 nM for Ni-NTA-lisinopril and Ni-DOTA-lisinopril, respectively, versus 1.9 nM for lisinopril. Stronger inhibition was correlated with smaller size and lower negative charge of the attached metal chelates. Time-dependent inactivation of sACE-1 by metal chelate-lisinopril complexes revealed a remarkable range of catalytic activities, with second-order rate constants as high as 150,000 M(-1) min(-1) (Cu-GGH-lisinopril), while catalyst-mediated cleavage of sACE-1 typically occurred at much lower rates, indicating that inactivation arose primarily from side chain modification. Optimal inactivation of sACE-1 was observed when the reduction potential for the

  8. A complex autoregressive model and application to monthly temperature forecasts

    Directory of Open Access Journals (Sweden)

    X. Gu

    2005-11-01

    Full Text Available A complex autoregressive model was established based on the mathematic derivation of the least squares for the complex number domain which is referred to as the complex least squares. The model is different from the conventional way that the real number and the imaginary number are separately calculated. An application of this new model shows a better forecast than forecasts from other conventional statistical models, in predicting monthly temperature anomalies in July at 160 meteorological stations in mainland China. The conventional statistical models include an autoregressive model, where the real number and the imaginary number are separately disposed, an autoregressive model in the real number domain, and a persistence-forecast model.

  9. Understanding complex urban systems integrating multidisciplinary data in urban models

    CERN Document Server

    Gebetsroither-Geringer, Ernst; Atun, Funda; Werner, Liss

    2016-01-01

    This book is devoted to the modeling and understanding of complex urban systems. This second volume of Understanding Complex Urban Systems focuses on the challenges of the modeling tools, concerning, e.g., the quality and quantity of data and the selection of an appropriate modeling approach. It is meant to support urban decision-makers—including municipal politicians, spatial planners, and citizen groups—in choosing an appropriate modeling approach for their particular modeling requirements. The contributors to this volume are from different disciplines, but all share the same goal: optimizing the representation of complex urban systems. They present and discuss a variety of approaches for dealing with data-availability problems and finding appropriate modeling approaches—and not only in terms of computer modeling. The selection of articles featured in this volume reflect a broad variety of new and established modeling approaches such as: - An argument for using Big Data methods in conjunction with Age...

  10. Design and synthesis of a novel trinuclear palladium(II) complex containing an oxime chelate ligand: determining the interaction mechanism with the DNA groove and BSA site I by spectroscopic and molecular dynamics simulation approaches

    Czech Academy of Sciences Publication Activity Database

    Karami, K.; Lighvan, Z.M.; Barzani, S.A.; Faal, A.Y.; Poshteh-Shirani, M.; Khayamian, T.; Eigner, Václav; Dušek, Michal

    2015-01-01

    Roč. 39, č. 11 (2015), s. 8708-8719 ISSN 1144-0546 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : single-crystal structure analysis * paladium complex * trinuclear complex Subject RIV: CC - Organic Chemistry Impact factor: 3.277, year: 2015

  11. Biological behaviour of some 67Ga and 64Cu chelates

    International Nuclear Information System (INIS)

    Leonovicova, T.; Angelis, B.; Cifka, J.; Cifkova, I.

    1984-01-01

    Chelates of 67 Ga and 64 Cu with iminodiacetic acid (IDA) and its two phenyl derivatives as well as with nitrilotriacetic acid (NTA) and benzylnitrilotriacetic acid (BNTA) were prepared. All the chelates were found to be negatively charged. A study of the biological distribution of these chelates in rats during time intervals of 3 to 180 min showed that the chelate of 67 Ga with IDA substituted at a phenyl by a hydrophobic substituent is excreted by the kidneys into the urine at a much higher rate than the IDA chelate of 67 Ga. The excretion of NTA and BNTA chelates of 67 Ga is the opposite. Blood clearance of 64 Cu chelates is more rapid than that of 67 Ga chelates. Chelates of 64 Cu accumulate in the liver and with the bile are slowly excreted into the intestines, urinary excretion is negligible. (author)

  12. Fluid flow modeling in complex areas*, **

    Directory of Open Access Journals (Sweden)

    Poullet Pascal

    2012-04-01

    Full Text Available We show first results of 3D simulation of sea currents in a realistic context. We use the full Navier–Stokes equations for incompressible viscous fluid. The problem is solved using a second order incremental projection method associated with the finite volume of the staggered (MAC scheme for the spatial discretization. After validation on classical cases, it is used in a numerical simulation of the Pointe à Pitre harbour area. The use of the fictious domain method permits us to take into account the complexity of bathymetric data and allows us to work with regular meshes and thus preserves the efficiency essential for a 3D code. Dans cette étude, nous présentons les premiers résultats de simulation d’un écoulement d’un fluide incompressible visqueux dans un contexte environnemental réel. L’approche utilisée utilise une méthode de domaines fictifs pour une prise en compte d’un domaine physique tridimensionnel très irrégulier. Le schéma numérique combine un schéma de projection incrémentale et des volumes finis utilisant des volumes de contrôle adaptés à un maillage décalé. Les tests de validation sont menés pour les cas tests de la cavité double entraînée ainsi que l’écoulement dans un canal avec un obstacle placé de manière asymmétrique.

  13. Manganese(II chelates of bioinorganic and medicinal relevance: Synthesis, characterization, antibacterial activity and 3D-molecular modeling of some penta-coordinated manganese(II chelates in O,N-donor coordination matrix of β-diketoenolates and picolinate

    Directory of Open Access Journals (Sweden)

    R.C. Maurya

    2016-09-01

    Full Text Available Four new mixed-ligand complexes of manganese(II of the composition [Mn(pa(L(H2O], where paH = picolinic acid and LH = acetoacetanilide (aaH, o-acetoacetanisidide (o-aansH, o-acetoacetotoluidide (o-aatdH or ethylacetoacetate (eacacH, have been synthesized by the interaction of MnCl2·4H2O with the said ligands in aqueous-ethanol medium. The complexes so obtained have been characterized on the basis of elemental analyses, molar conductance and magnetic measurements, thermogravimetric analyses, mass, EPR, infrared and electronic spectral studies. Synthesized complexes have shown significantly greater antibacterial activity against Escherichia coli and Vibrio cholera than ligands. The 3D-molecular modeling and analysis for bond lengths and bond angles have also been carried out for one of the representative compound [Mn(pa(aa(H2O] (1 to substantiate the proposed structures.

  14. Cumulative complexity: a functional, patient-centered model of patient complexity can improve research and practice.

    Science.gov (United States)

    Shippee, Nathan D; Shah, Nilay D; May, Carl R; Mair, Frances S; Montori, Victor M

    2012-10-01

    To design a functional, patient-centered model of patient complexity with practical applicability to analytic design and clinical practice. Existing literature on patient complexity has mainly identified its components descriptively and in isolation, lacking clarity as to their combined functions in disrupting care or to how complexity changes over time. The authors developed a cumulative complexity model, which integrates existing literature and emphasizes how clinical and social factors accumulate and interact to complicate patient care. A narrative literature review is used to explicate the model. The model emphasizes a core, patient-level mechanism whereby complicating factors impact care and outcomes: the balance between patient workload of demands and patient capacity to address demands. Workload encompasses the demands on the patient's time and energy, including demands of treatment, self-care, and life in general. Capacity concerns ability to handle work (e.g., functional morbidity, financial/social resources, literacy). Workload-capacity imbalances comprise the mechanism driving patient complexity. Treatment and illness burdens serve as feedback loops, linking negative outcomes to further imbalances, such that complexity may accumulate over time. With its components largely supported by existing literature, the model has implications for analytic design, clinical epidemiology, and clinical practice. Copyright © 2012 Elsevier Inc. All rights reserved.

  15. Arene ruthenium(II) azido complexes incorporating N intersection O chelate ligands: Synthesis, spectral studies and 1,3-dipolar-cycloaddition to a coordinated azide in ruthenium(II) compounds

    Digital Repository Service at National Institute of Oceanography (India)

    Singh, K.S.; Kaminsky, W.

    showed a slightly different spectra pattern for p- cymene ligand as compared to the rest of the complexes. For instant, the complex 1 exhibits two doublets for diastereotopic methyl protons of the isopropyl group at around δ 1.12-0.99 (Fig. 1). Likewise... formed are exclusively N(2) bound isomer which is supported by their NMR spectral data. For instant, the proton NMR spectrum of 8 displayed a, singlet at δ 3.75 assignable to the protons of a methoxy carbonyl group while for complex 9 a quartet...

  16. Passengers, Crowding and Complexity : Models for passenger oriented public transport

    NARCIS (Netherlands)

    P.C. Bouman (Paul)

    2017-01-01

    markdownabstractPassengers, Crowding and Complexity was written as part of the Complexity in Public Transport (ComPuTr) project funded by the Netherlands Organisation for Scientific Research (NWO). This thesis studies in three parts how microscopic data can be used in models that have the potential

  17. Stability of Rotor Systems: A Complex Modelling Approach

    DEFF Research Database (Denmark)

    Kliem, Wolfhard; Pommer, Christian; Stoustrup, Jakob

    1996-01-01

    A large class of rotor systems can be modelled by a complex matrix differential equation of secondorder. The angular velocity of the rotor plays the role of a parameter. We apply the Lyapunov matrix equation in a complex setting and prove two new stability results which are compared...

  18. Complex versus simple models: ion-channel cardiac toxicity prediction.

    Science.gov (United States)

    Mistry, Hitesh B

    2018-01-01

    There is growing interest in applying detailed mathematical models of the heart for ion-channel related cardiac toxicity prediction. However, a debate as to whether such complex models are required exists. Here an assessment in the predictive performance between two established large-scale biophysical cardiac models and a simple linear model B net was conducted. Three ion-channel data-sets were extracted from literature. Each compound was designated a cardiac risk category using two different classification schemes based on information within CredibleMeds. The predictive performance of each model within each data-set for each classification scheme was assessed via a leave-one-out cross validation. Overall the B net model performed equally as well as the leading cardiac models in two of the data-sets and outperformed both cardiac models on the latest. These results highlight the importance of benchmarking complex versus simple models but also encourage the development of simple models.

  19. Complex versus simple models: ion-channel cardiac toxicity prediction

    Directory of Open Access Journals (Sweden)

    Hitesh B. Mistry

    2018-02-01

    Full Text Available There is growing interest in applying detailed mathematical models of the heart for ion-channel related cardiac toxicity prediction. However, a debate as to whether such complex models are required exists. Here an assessment in the predictive performance between two established large-scale biophysical cardiac models and a simple linear model Bnet was conducted. Three ion-channel data-sets were extracted from literature. Each compound was designated a cardiac risk category using two different classification schemes based on information within CredibleMeds. The predictive performance of each model within each data-set for each classification scheme was assessed via a leave-one-out cross validation. Overall the Bnet model performed equally as well as the leading cardiac models in two of the data-sets and outperformed both cardiac models on the latest. These results highlight the importance of benchmarking complex versus simple models but also encourage the development of simple models.

  20. Decomposition rates of radiopharmaceutical indium chelates in serum

    International Nuclear Information System (INIS)

    Yeh, S.M.; Meares, C.F.; Goodwin, D.A.

    1979-01-01

    The rates at which six small aminopolycarboxylate chelates of trivalent 111 In and three protein-bound chelates of 111 In deliver indium to the serum protein transferrin have been studied in sterile human serum at pH 7.3, 37 deg C. Sterically hindered chelates containing a substituent on an ethylene carbon of EDTA decompose with rates in the range 0.03 to 0.11% per day - one to two orders of magnitude slower than other chelates. Only small differences are observed between rates of decomposition for low-molecular-weight chelates and for protein-bound chelates having analogous structures. (author)

  1. Review of actinide decorporation with chelating agents

    Energy Technology Data Exchange (ETDEWEB)

    Ansoborlo, E. [CEA Valrho, Dir. de l' Energie Nucleaire (DEN/DRCP/CETAMA), 30 - Marcoule (France); Amekraz, B.; Moulin, Ch. [CEA Saclay, Dept. de Physico-Chimie (DEN/DPC/SECR), 91 - Gif sur Yvette (France); Moulin, V. [CEA Saclay, Dir. du Developpement et de l' Innovation Nucleares (DEN/DDIN/MR), 91 - Gif Sur Yvette (France); Taran, F. [CEA Saclay (DSV/DBJC/SMMCB), 91 - Gif-sur-Yvette (France); Bailly, Th.; Burgada, R. [Centre National de la Recherche Scientifique (CNRS/LCSB/UMR 7033), 93 - Bobigny (France); Henge-Napoli, M.H. [CEA Valrho, Site de Marcoule (INSTN), 30 (France); Jeanson, A.; Den Auwer, Ch.; Bonin, L.; Moisy, Ph. [CEA Valrho, Dir. de l' Energie Nucleaire (DEN/DRCP/SCPS), 30 - Marcoule (France)

    2007-10-15

    In case of accidental release of radionuclides in a nuclear facility or in the environment, internal contamination (inhalation, ingestion or wound) with actinides represents a severe health risk to human beings. It is therefore important to provide effective chelation therapy or decorporation to reduce acute radiation damage, chemical toxicity, and late radiation effects. Speciation governs bioavailability and toxicity of elements and it is a prerequisite tool for the design and success of new ligands or chelating agents. The purpose of this review is to present the state-of-the-art of actinide decorporation within biological media, to recall briefly actinide metabolism, to list the basic constraints of actinide-ligand for development, to describe main tools developed and used for decorporation studies, to review mainly the chelating agents tested for actinides, and finally to conclude on the future trends in this field. (authors)

  2. Modeling Air-Quality in Complex Terrain Using Mesoscale and ...

    African Journals Online (AJOL)

    Air-quality in a complex terrain (Colorado-River-Valley/Grand-Canyon Area, Southwest U.S.) is modeled using a higher-order closure mesoscale model and a higher-order closure dispersion model. Non-reactive tracers have been released in the Colorado-River valley, during winter and summer 1992, to study the ...

  3. Surface-complexation models for sorption onto heterogeneous surfaces

    International Nuclear Information System (INIS)

    Harvey, K.B.

    1997-10-01

    This report provides a description of the discrete-logK spectrum model, together with a description of its derivation, and of its place in the larger context of surface-complexation modelling. The tools necessary to apply the discrete-logK spectrum model are discussed, and background information appropriate to this discussion is supplied as appendices. (author)

  4. On spin and matrix models in the complex plane

    International Nuclear Information System (INIS)

    Damgaard, P.H.; Heller, U.M.

    1993-01-01

    We describe various aspects of statistical mechanics defined in the complex temperature or coupling-constant plane. Using exactly solvable models, we analyse such aspects as renormalization group flows in the complex plane, the distribution of partition function zeros, and the question of new coupling-constant symmetries of complex-plane spin models. The double-scaling form of matrix models is shown to be exactly equivalent to finite-size scaling of two-dimensional spin systems. This is used to show that the string susceptibility exponents derived from matrix models can be obtained numerically with very high accuracy from the scaling of finite-N partition function zeros in the complex plane. (orig.)

  5. A Framework for Modeling and Analyzing Complex Distributed Systems

    National Research Council Canada - National Science Library

    Lynch, Nancy A; Shvartsman, Alex Allister

    2005-01-01

    Report developed under STTR contract for topic AF04-T023. This Phase I project developed a modeling language and laid a foundation for computational support tools for specifying, analyzing, and verifying complex distributed system designs...

  6. Modelling the self-organization and collapse of complex networks

    Indian Academy of Sciences (India)

    Modelling the self-organization and collapse of complex networks. Sanjay Jain Department of Physics and Astrophysics, University of Delhi Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore Santa Fe Institute, Santa Fe, New Mexico.

  7. Size and complexity in model financial systems

    Science.gov (United States)

    Arinaminpathy, Nimalan; Kapadia, Sujit; May, Robert M.

    2012-01-01

    The global financial crisis has precipitated an increasing appreciation of the need for a systemic perspective toward financial stability. For example: What role do large banks play in systemic risk? How should capital adequacy standards recognize this role? How is stability shaped by concentration and diversification in the financial system? We explore these questions using a deliberately simplified, dynamic model of a banking system that combines three different channels for direct transmission of contagion from one bank to another: liquidity hoarding, asset price contagion, and the propagation of defaults via counterparty credit risk. Importantly, we also introduce a mechanism for capturing how swings in “confidence” in the system may contribute to instability. Our results highlight that the importance of relatively large, well-connected banks in system stability scales more than proportionately with their size: the impact of their collapse arises not only from their connectivity, but also from their effect on confidence in the system. Imposing tougher capital requirements on larger banks than smaller ones can thus enhance the resilience of the system. Moreover, these effects are more pronounced in more concentrated systems, and continue to apply, even when allowing for potential diversification benefits that may be realized by larger banks. We discuss some tentative implications for policy, as well as conceptual analogies in ecosystem stability and in the control of infectious diseases. PMID:23091020

  8. Algebraic computability and enumeration models recursion theory and descriptive complexity

    CERN Document Server

    Nourani, Cyrus F

    2016-01-01

    This book, Algebraic Computability and Enumeration Models: Recursion Theory and Descriptive Complexity, presents new techniques with functorial models to address important areas on pure mathematics and computability theory from the algebraic viewpoint. The reader is first introduced to categories and functorial models, with Kleene algebra examples for languages. Functorial models for Peano arithmetic are described toward important computational complexity areas on a Hilbert program, leading to computability with initial models. Infinite language categories are also introduced to explain descriptive complexity with recursive computability with admissible sets and urelements. Algebraic and categorical realizability is staged on several levels, addressing new computability questions with omitting types realizably. Further applications to computing with ultrafilters on sets and Turing degree computability are examined. Functorial models computability is presented with algebraic trees realizing intuitionistic type...

  9. Modeling of Complex Life Cycle Prediction Based on Cell Division

    Directory of Open Access Journals (Sweden)

    Fucheng Zhang

    2017-01-01

    Full Text Available Effective fault diagnosis and reasonable life expectancy are of great significance and practical engineering value for the safety, reliability, and maintenance cost of equipment and working environment. At present, the life prediction methods of the equipment are equipment life prediction based on condition monitoring, combined forecasting model, and driven data. Most of them need to be based on a large amount of data to achieve the problem. For this issue, we propose learning from the mechanism of cell division in the organism. We have established a moderate complexity of life prediction model across studying the complex multifactor correlation life model. In this paper, we model the life prediction of cell division. Experiments show that our model can effectively simulate the state of cell division. Through the model of reference, we will use it for the equipment of the complex life prediction.

  10. Applications of Nonlinear Dynamics Model and Design of Complex Systems

    CERN Document Server

    In, Visarath; Palacios, Antonio

    2009-01-01

    This edited book is aimed at interdisciplinary, device-oriented, applications of nonlinear science theory and methods in complex systems. In particular, applications directed to nonlinear phenomena with space and time characteristics. Examples include: complex networks of magnetic sensor systems, coupled nano-mechanical oscillators, nano-detectors, microscale devices, stochastic resonance in multi-dimensional chaotic systems, biosensors, and stochastic signal quantization. "applications of nonlinear dynamics: model and design of complex systems" brings together the work of scientists and engineers that are applying ideas and methods from nonlinear dynamics to design and fabricate complex systems.

  11. Coping with Complexity Model Reduction and Data Analysis

    CERN Document Server

    Gorban, Alexander N

    2011-01-01

    This volume contains the extended version of selected talks given at the international research workshop 'Coping with Complexity: Model Reduction and Data Analysis', Ambleside, UK, August 31 - September 4, 2009. This book is deliberately broad in scope and aims at promoting new ideas and methodological perspectives. The topics of the chapters range from theoretical analysis of complex and multiscale mathematical models to applications in e.g., fluid dynamics and chemical kinetics.

  12. Mathematical Models to Determine Stable Behavior of Complex Systems

    Science.gov (United States)

    Sumin, V. I.; Dushkin, A. V.; Smolentseva, T. E.

    2018-05-01

    The paper analyzes a possibility to predict functioning of a complex dynamic system with a significant amount of circulating information and a large number of random factors impacting its functioning. Functioning of the complex dynamic system is described as a chaotic state, self-organized criticality and bifurcation. This problem may be resolved by modeling such systems as dynamic ones, without applying stochastic models and taking into account strange attractors.

  13. Labelling of bacteria with indium chelates

    International Nuclear Information System (INIS)

    Kleinert, P.; Pfister, W.; Endert, G.; Sproessig, M.

    1985-01-01

    The indium chelates were prepared by reaction of radioactive indiumchloride with 10 μg oxine, 15 μg tropolone and 3 mg acetylacetone, resp. The formed chelates have been incubated with 10 9 germs/ml for 5 minutes, with labelling outputs from 90 to 95%. Both gram-positive (Streptococcus, Staphylococcus) and gram-negative bacteria (Escherichia coli) can be labelled. The reproductive capacity of the bacteria was not impaired. The application of indium labelled bacteria allows to show the distribution of microorganisms within the living organism and to investigate problems of bacterial adherence. (author)

  14. Understanding complex urban systems multidisciplinary approaches to modeling

    CERN Document Server

    Gurr, Jens; Schmidt, J

    2014-01-01

    Understanding Complex Urban Systems takes as its point of departure the insight that the challenges of global urbanization and the complexity of urban systems cannot be understood – let alone ‘managed’ – by sectoral and disciplinary approaches alone. But while there has recently been significant progress in broadening and refining the methodologies for the quantitative modeling of complex urban systems, in deepening the theoretical understanding of cities as complex systems, or in illuminating the implications for urban planning, there is still a lack of well-founded conceptual thinking on the methodological foundations and the strategies of modeling urban complexity across the disciplines. Bringing together experts from the fields of urban and spatial planning, ecology, urban geography, real estate analysis, organizational cybernetics, stochastic optimization, and literary studies, as well as specialists in various systems approaches and in transdisciplinary methodologies of urban analysis, the volum...

  15. Reactions of a 16-electron Cp*Co half-sandwich complex containing a chelating 1,2-dicarba-closo-dodecaborane-1,2-dithiolate ligand with alkynones HC≡C-C(O)R (R=OMe,Me,Ph)

    Institute of Scientific and Technical Information of China (English)

    GUOYIQIBAYI; Gulnisa

    2010-01-01

    The reaction of the 16e half-sandwich complex Cp*Co(S2C2B10H10) (1) (Cp* = pentamethylcyclopentadienyl) with excess methyl acetylene monocarboxylate, HC≡C-CO2Me, affords the 18e complexes 2-6. Compound 2 bears a B-CH2 unit in which B-substitution occurs in the B(3)/B(6) position of the ortho-carborane cage. Complexes 3-6 are geometrical isomers, in which the alkyne is twofold inserted into one of the Co-S bonds in all the four possible ways. Treatment of 1 with excess 3-butyn-2-one or phenyl ethynyl ketone, HC≡C-C(O)R (R = Me, Ph), at ambient temperature leads to the 18e complexes 7-10, respectively, with two alkynes inserted into one of the Co-S bonds. All the new complexes were fully characterized by spectroscopic techniques and elemental analysis. The solid-state structures of 2, 3, 5, 7, 8, 9 and 10 were further characterized by X-ray structural analysis.

  16. Dynamic complexities in a parasitoid-host-parasitoid ecological model

    International Nuclear Information System (INIS)

    Yu Hengguo; Zhao Min; Lv Songjuan; Zhu Lili

    2009-01-01

    Chaotic dynamics have been observed in a wide range of population models. In this study, the complex dynamics in a discrete-time ecological model of parasitoid-host-parasitoid are presented. The model shows that the superiority coefficient not only stabilizes the dynamics, but may strongly destabilize them as well. Many forms of complex dynamics were observed, including pitchfork bifurcation with quasi-periodicity, period-doubling cascade, chaotic crisis, chaotic bands with narrow or wide periodic window, intermittent chaos, and supertransient behavior. Furthermore, computation of the largest Lyapunov exponent demonstrated the chaotic dynamic behavior of the model

  17. Dynamic complexities in a parasitoid-host-parasitoid ecological model

    Energy Technology Data Exchange (ETDEWEB)

    Yu Hengguo [School of Mathematic and Information Science, Wenzhou University, Wenzhou, Zhejiang 325035 (China); Zhao Min [School of Life and Environmental Science, Wenzhou University, Wenzhou, Zhejiang 325027 (China)], E-mail: zmcn@tom.com; Lv Songjuan; Zhu Lili [School of Mathematic and Information Science, Wenzhou University, Wenzhou, Zhejiang 325035 (China)

    2009-01-15

    Chaotic dynamics have been observed in a wide range of population models. In this study, the complex dynamics in a discrete-time ecological model of parasitoid-host-parasitoid are presented. The model shows that the superiority coefficient not only stabilizes the dynamics, but may strongly destabilize them as well. Many forms of complex dynamics were observed, including pitchfork bifurcation with quasi-periodicity, period-doubling cascade, chaotic crisis, chaotic bands with narrow or wide periodic window, intermittent chaos, and supertransient behavior. Furthermore, computation of the largest Lyapunov exponent demonstrated the chaotic dynamic behavior of the model.

  18. Electrochemical and spectroscopic studies of the complexed species of models of nitrohumic acids derived from phthalic acid

    Directory of Open Access Journals (Sweden)

    Mercê Ana Lucia Ramalho

    1998-01-01

    Full Text Available The study of model compounds is necessary in order to obtain information about complex organic substances as in the case of humic substances (HS. These substances are potential organic fertilizers and have other important functions in soils, natural waters and organic sediments. The main chemical properties of the complexes formed from 3-nitrophthalic and 4-nitrophthalic acids and the metal ions Fe(III and Zn(II were studied using potentiometric titrations, ultraviolet-visible spectroscopy (UV-Vis and cyclic voltammetry (CV. A trial potentiometric titration was done with a mixture of the models for nitrohumic acids and Cu(II. Equilibrium constants for the systems were calculated and UV-Vis and CV were employed to monitor the formation of the species. Comparative studies involving chelating centres of nitrosalicylic acids and nitrocatechols with Fe(III, Zn(II and Cu(II are presented. The initial studies involving the nitrohumic substances (NHS, a laboratory artifact of HS have been made and good evidence was found for the further use of NHS as a potential organic fertilizer as well as HS. In this present work one of the observed advantages of NHS over HS was that some aromatic nitro- centres can bind some metal ions at p[H] values of normal soils, near 7.0 to 7.5.

  19. Polymer complexes.. XXXX. Supramolecular assembly on coordination models of mixed-valence-ligand poly[1-acrylamido-2-(2-pyridyl)ethane] complexes

    Science.gov (United States)

    El-Sonbati, A. Z.; El-Bindary, A. A.; Diab, M. A.

    2003-02-01

    The build-up of polymer metallic supramolecules based on homopolymer (1-acrylamido-2-(2-pyridyl)ethane (AEPH)) and ruthenium, rhodium, palladium as well as platinum complexes has been pursued with great interest. The homopolymer shows three types of coordination behaviour. In the mixed valence paramagnetic trinuclear polymer complexes [( 11)+( 12)] in the paper and in mononuclear polymer complexes ( 1)-( 5) it acts as a neutral bidentate ligand coordinating through the N-pyridine and NH-imino atoms, while in the mixed ligand diamagnetic poly-chelates, which are obtained from the reaction of AEPH with PdX 2 and KPtCl 4 in the presence of N-heterocyclic base consisting of polymer complexes ( 9)+( 10), and in monouclear compounds ( 6)-( 8), it behaves as a monobasic bidentate ligand coordinating through the same donor atoms. In mononuclear compounds ( 13)+( 14) it acts as a monobasic and neutral bidentate ligand coordinating only through the same donor atoms. Monomeric distorted octahedral or trimeric chlorine-bridged, approximately octahedral structures are proposed for these polymer complexes. The poly-chelates are of 1:1, 1:2 and 3:2 (metal-homopolymer) stoichiometry and exhibit six coordination. The values of ligand field parameters were calculated. The homopolymer and their polymer complexes have been characterized physicochemically.

  20. A marketing mix model for a complex and turbulent environment

    Directory of Open Access Journals (Sweden)

    R. B. Mason

    2007-12-01

    Full Text Available Purpose: This paper is based on the proposition that the choice of marketing tactics is determined, or at least significantly influenced, by the nature of the company’s external environment. It aims to illustrate the type of marketing mix tactics that are suggested for a complex and turbulent environment when marketing and the environment are viewed through a chaos and complexity theory lens. Design/Methodology/Approach: Since chaos and complexity theories are proposed as a good means of understanding the dynamics of complex and turbulent markets, a comprehensive review and analysis of literature on the marketing mix and marketing tactics from a chaos and complexity viewpoint was conducted. From this literature review, a marketing mix model was conceptualised. Findings: A marketing mix model considered appropriate for success in complex and turbulent environments was developed. In such environments, the literature suggests destabilising marketing activities are more effective, whereas stabilising type activities are more effective in simple, stable environments. Therefore the model proposes predominantly destabilising type tactics as appropriate for a complex and turbulent environment such as is currently being experienced in South Africa. Implications: This paper is of benefit to marketers by emphasising a new way to consider the future marketing activities of their companies. How this model can assist marketers and suggestions for research to develop and apply this model are provided. It is hoped that the model suggested will form the basis of empirical research to test its applicability in the turbulent South African environment. Originality/Value: Since businesses and markets are complex adaptive systems, using complexity theory to understand how to cope in complex, turbulent environments is necessary, but has not been widely researched. In fact, most chaos and complexity theory work in marketing has concentrated on marketing strategy, with

  1. Molecular engineering of lanthanide ion chelating phospholipids generating assemblies with a switched magnetic susceptibility.

    Science.gov (United States)

    Isabettini, Stéphane; Massabni, Sarah; Hodzic, Arnel; Durovic, Dzana; Kohlbrecher, Joachim; Ishikawa, Takashi; Fischer, Peter; Windhab, Erich J; Walde, Peter; Kuster, Simon

    2017-08-09

    Lanthanide ion (Ln 3+ ) chelating amphiphiles are powerful molecules for tailoring the magnetic response of polymolecular assemblies. Mixtures of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and 1,2-dimyristoyl-sn-glycero-3-phospho-ethanolamine-diethylene triaminepentaacetate (DMPE-DTPA) complexed to Ln 3+ deliver highly magnetically responsive bicelles. Their magnetic properties are readily tuned by changing the bicellar size or the magnetic susceptibility Δχ of the bilayer lipids. The former technique is intrinsically bound to the region of the phase diagram guarantying the formation of bicelles. Methods aiming towards manipulating the Δχ of the bilayer are comparatively more robust, flexible and lacking. Herein, we synthesized a new Ln 3+ chelating phospholipid using glutamic acid as a backbone: DMPE-Glu-DTPA. The chelate polyhedron was specifically engineered to alter the Δχ, whilst remaining geometrically similar to DMPE-DTPA. Planar asymmetric assemblies hundreds of nanometers in size were achieved presenting unprecedented magnetic alignments. The DMPE-Glu-DTPA/Ln 3+ complex switched the Δχ, achieving perpendicular alignment of assemblies containing Dy 3+ and parallel alignment of those containing Tm 3+ . Moreover, samples with chelated Yb 3+ were more alignable than the Tm 3+ chelating counterparts. Such a possibility has never been demonstrated for planar Ln 3+ chelating polymolecular assemblies. The physico-chemical properties of these novel assemblies were further studied by monitoring the alignment behavior at different temperatures and by including 16 mol% of cholesterol (Chol-OH) in the phospholipid bilayer. The DMPE-Glu-DTPA/Ln 3+ complex and the resulting assemblies are promising candidates for applications in numerous fields including pharmaceutical technologies, structural characterization of membrane biomolecules by NMR spectroscopy, as contrasting agents for magnetic resonance imaging, and for the development of smart optical gels.

  2. Syntheses of polystyrene supported chelating resin containing the Schiff base derived from salicylaldehyde and triethylene tetramine and its copper(II), nickel(II), cobalt(II), iron(III), zinc(II), cadmium(II), molybdenum(VI), zirconium(IV) and uranium(VI) complexes

    International Nuclear Information System (INIS)

    Syamal, A.; Singh, M.M.

    1998-01-01

    A new polymer-anchored chelating ligand has been synthesized by the reaction of chloromethylated polystyrene (containing 0.94 mmol of Cl per gram of resin and 1% cross-linked with divinylbenzene) and the Schiff base derived from salicylaldehyde and triethylenetetramine. A new series of polystyrene supported, Cu(II), Ni(II), Co(II), Fe(III), Zn(II), Cd(II), Zr(IV), dioxomolybdenum (VI) and dioxouranium (VI) complexes of the formulae PS-LCu, PS-LNi, PS-LCo, PS-LFeCl.DMF, PS-LZn, PS-LCd, PS-LZr(OH) 2 . DMF, PS L MoO 2 and PS-LUO 2 (where PS-LH 2 = polymer-anchored Schiff base and DMF dimethyl-formamide) have been synthesized and characterised by elemental analysis, infrared, electronic spectra and magnetic susceptibility measurements. The complexes PS-LCu, PS-LNi and PS-LCo have square planar structure, PS-LFeCl.DMF, PS-LMoO 2 and PS-LUO 2 have octahedral structure, PS L Zn and PS-LCd are tetrahedral and PS-LZr(OH) 2 .DMF is pentagonal bipyramidal. The polymer-anchored Cu(II), Co(II) and Fe(III) complexes are paramagnetic while Ni(II), Zn(II), Cd(II), Zr(IV), dioxomolybdenum(VI) and dioxouranium(VI) complexes are diamagnetic. The negative shift of the v (C=N) (azomethine) and the positive shift of v (C--O)(phenolic) are indicative of ONNO donor behaviour of the polymer-anchored Schiff base. (author)

  3. Generalized complex geometry, generalized branes and the Hitchin sigma model

    International Nuclear Information System (INIS)

    Zucchini, Roberto

    2005-01-01

    Hitchin's generalized complex geometry has been shown to be relevant in compactifications of superstring theory with fluxes and is expected to lead to a deeper understanding of mirror symmetry. Gualtieri's notion of generalized complex submanifold seems to be a natural candidate for the description of branes in this context. Recently, we introduced a Batalin-Vilkovisky field theoretic realization of generalized complex geometry, the Hitchin sigma model, extending the well known Poisson sigma model. In this paper, exploiting Gualtieri's formalism, we incorporate branes into the model. A detailed study of the boundary conditions obeyed by the world sheet fields is provided. Finally, it is found that, when branes are present, the classical Batalin-Vilkovisky cohomology contains an extra sector that is related non trivially to a novel cohomology associated with the branes as generalized complex submanifolds. (author)

  4. Rates of cuticular penetration of chelated Fe(III): role of humidity, concentration, adjuvants, temperature, and type of chelate.

    Science.gov (United States)

    Schönherr, Jörg; Fernández, Victoria; Schreiber, Lukas

    2005-06-01

    Time courses of cuticular penetration of FeCl3 and Fe(III) complexes of citric acid, EDTA, EDDHA (Sequestrene 138Fe), imidodisuccinic acid (IDHA), and ligninsulfonic acid (Natrel) were studied using astomatous cuticular membranes (CMs) isolated from Populus x canescens leaves. At 100% relative humidity, the Fe(III) chelates disappeared exponentially with time from the surface of the CMs; that is, penetration was a first-order process that can be described using rate constants or half-times of penetration (t(1/2)). Half-times ranged from 20 to 30 h. At 90% humidity, penetration rates were insignificant with the exception of Natrel, for which t(1/2) amounted to 58 h. Rate constants were independent of temperature (15, 25, and 35 degrees C). Permeability decreased with increasing Fe chelate concentration (IDHA and EDTA). At 100% humidity, half-times measured with FeIDHA were 11 h (2 mmol L(-1)), 17 h (10 mmol L(-1)) and 36 h (20 mmol L(-1)), respectively. In the presence of FeEDTA, penetration of CaCl2 was slowed greatly. Half-times for penetration of CaCl2, which were 1.9 h in the absence of FeEDTA, rose to 3.12 h in the presence of an equimolar concentration of EDTA and 13.3 h when the FeEDTA concentration was doubled. Hence, Fe chelates reduced permeability of CMs to CaCl2 and to the Fe chelates themselves. It is suggested that Fe chelates reduced the size of aqueous pores. This view is supported by the fact that rate constants for calcium salts were about 5 times higher than for Fe chelates with the same molecular weights. Adding Tween 20 (5 g L(-1)) as a humectant did not increase permeability to FeIDHA at 90% humidity and below, while addition of glycine betaine did. Penetration of FeCl3 applied at 5 g L(-1) (pH 1.5) was not a first order process as rate constants decreased rapidly with time. Only 2% of the dose penetrated during the first 2 h and less than that in the subsequent 8 h. Recovery was only 70%. This was attributed to the formation of insoluble Fe

  5. Reassessing Geophysical Models of the Bushveld Complex in 3D

    Science.gov (United States)

    Cole, J.; Webb, S. J.; Finn, C.

    2012-12-01

    Conceptual geophysical models of the Bushveld Igneous Complex show three possible geometries for its mafic component: 1) Separate intrusions with vertical feeders for the eastern and western lobes (Cousins, 1959) 2) Separate dipping sheets for the two lobes (Du Plessis and Kleywegt, 1987) 3) A single saucer-shaped unit connected at depth in the central part between the two lobes (Cawthorn et al, 1998) Model three incorporates isostatic adjustment of the crust in response to the weight of the dense mafic material. The model was corroborated by results of a broadband seismic array over southern Africa, known as the Southern African Seismic Experiment (SASE) (Nguuri, et al, 2001; Webb et al, 2004). This new information about the crustal thickness only became available in the last decade and could not be considered in the earlier models. Nevertheless, there is still on-going debate as to which model is correct. All of the models published up to now have been done in 2 or 2.5 dimensions. This is not well suited to modelling the complex geometry of the Bushveld intrusion. 3D modelling takes into account effects of variations in geometry and geophysical properties of lithologies in a full three dimensional sense and therefore affects the shape and amplitude of calculated fields. The main question is how the new knowledge of the increased crustal thickness, as well as the complexity of the Bushveld Complex, will impact on the gravity fields calculated for the existing conceptual models, when modelling in 3D. The three published geophysical models were remodelled using full 3Dl potential field modelling software, and including crustal thickness obtained from the SASE. The aim was not to construct very detailed models, but to test the existing conceptual models in an equally conceptual way. Firstly a specific 2D model was recreated in 3D, without crustal thickening, to establish the difference between 2D and 3D results. Then the thicker crust was added. Including the less

  6. Bone marrow and chelatable iron in patients with protein energy ...

    African Journals Online (AJOL)

    chelatable iron is present and is excreted in the urine of children with kwashiorkor ... venous blood sample was drawn for routine biochemical and haematological .... storage.l.1:m In response to chelation, the kwashiorkor children excrete large ...

  7. Photostability of solutions of rare earth chelates in organic solvents and polymers

    International Nuclear Information System (INIS)

    Karasev, V.E.; Mirochnik, A.G.; Lysun, T.V.; Vovna, V.I.

    1990-01-01

    Consideration is given to results of comparative study of photochemical properties of rare erath chelate complexes (adducts of rare earth β-diketonates with triphenylphosphine oxide, hexamethylphosphotriamide, phenanthroline) in organic solvents and polymers. Effect of excitation conditions, composition, solvent, nature of ligand and rare earth ion on photolysis rate was investigated. 9 refs.; 2 figs.; 4 tabs

  8. Increased Uptake of Chelated Copper Ions by Lolium perenne Attributed to Amplified Membrane and Endodermal Damage

    Directory of Open Access Journals (Sweden)

    Anthea Johnson

    2015-10-01

    Full Text Available The contributions of mechanisms by which chelators influence metal translocation to plant shoot tissues are analyzed using a combination of numerical modelling and physical experiments. The model distinguishes between apoplastic and symplastic pathways of water and solute movement. It also includes the barrier effects of the endodermis and plasma membrane. Simulations are used to assess transport pathways for free and chelated metals, identifying mechanisms involved in chelate-enhanced phytoextraction. Hypothesized transport mechanisms and parameters specific to amendment treatments are estimated, with simulated results compared to experimental data. Parameter values for each amendment treatment are estimated based on literature and experimental values, and used for model calibration and simulation of amendment influences on solute transport pathways and mechanisms. Modeling indicates that chelation alters the pathways for Cu transport. For free ions, Cu transport to leaf tissue can be described using purely apoplastic or transcellular pathways. For strong chelators (ethylenediaminetetraacetic acid (EDTA and diethylenetriaminepentaacetic acid (DTPA, transport by the purely apoplastic pathway is insufficient to represent measured Cu transport to leaf tissue. Consistent with experimental observations, increased membrane permeability is required for simulating translocation in EDTA and DTPA treatments. Increasing the membrane permeability is key to enhancing phytoextraction efficiency.

  9. STUDY ON THE KINETICS OF POLYMERIZATION OF MMA BY COPPER(Ⅱ) CHELATING RESINS

    Institute of Scientific and Technical Information of China (English)

    WangHongzuo; JiangYuanzhang; 等

    1993-01-01

    The polymerization of MMA initiated by copper(Ⅱ) chelating resins/CCl4 system was studied.From the kinetic data,the kinetic equation of polymerization can be expressed as Rp=Ke-56400/RT[MMA]1.57[CCl4]m[RESIN-Cu]0.18 where m:3-4.5,when[CCl4] 0.1-6.93M.The free radical polymerization mechanism is proposed.The primary radicals are formed by the process of complexation-chlorine transformation among the copper(Ⅱ) chelating resin,CCl4 and methacrylate.

  10. Radiopharmaceutical chelates and method of external imaging

    International Nuclear Information System (INIS)

    Loberg, M.D.; Callery, P.S.; Cooper, M.

    1977-01-01

    A chelate of technetium-99m, cobalt-57, gallium-67, gallium-68, indium-111 or indium-113m and a substituted iminodiacetic acid or an 8-hydroxyquinoline useful as a radiopharmaceutical external imaging agent. The invention also includes preparative methods therefor

  11. Use of chelating agents as immovable phase in extraction chromatography

    International Nuclear Information System (INIS)

    Sebesta, F.

    1978-01-01

    Extraction chromatography using chelating agents is reviewed. The theory of element extraction by chelating agents and factors influencing this process (pH, extracting agent concentration in organic phase, masking agent concentration in aqueous phase) are briefly considered. The effect of kinetic factors on the extraction chromatography process is discussed. Ways of preparing columns are emphasized. Examples of using chelating reagents in various extraction chromatography systems are given. β-Diketones, oximes, hydroxamic acids, dithizon, diethyl dithiocarbamic acid are chosen as chelating agents

  12. Complexation and molecular modeling studies of europium(III)-gallic acid-amino acid complexes.

    Science.gov (United States)

    Taha, Mohamed; Khan, Imran; Coutinho, João A P

    2016-04-01

    With many metal-based drugs extensively used today in the treatment of cancer, attention has focused on the development of new coordination compounds with antitumor activity with europium(III) complexes recently introduced as novel anticancer drugs. The aim of this work is to design new Eu(III) complexes with gallic acid, an antioxida'nt phenolic compound. Gallic acid was chosen because it shows anticancer activity without harming health cells. As antioxidant, it helps to protect human cells against oxidative damage that implicated in DNA damage, cancer, and accelerated cell aging. In this work, the formation of binary and ternary complexes of Eu(III) with gallic acid, primary ligand, and amino acids alanine, leucine, isoleucine, and tryptophan was studied by glass electrode potentiometry in aqueous solution containing 0.1M NaNO3 at (298.2 ± 0.1) K. Their overall stability constants were evaluated and the concentration distributions of the complex species in solution were calculated. The protonation constants of gallic acid and amino acids were also determined at our experimental conditions and compared with those predicted by using conductor-like screening model for realistic solvation (COSMO-RS) model. The geometries of Eu(III)-gallic acid complexes were characterized by the density functional theory (DFT). The spectroscopic UV-visible and photoluminescence measurements are carried out to confirm the formation of Eu(III)-gallic acid complexes in aqueous solutions. Copyright © 2016 Elsevier Inc. All rights reserved.

  13. Modeling Complex Nesting Structures in International Business Research

    DEFF Research Database (Denmark)

    Nielsen, Bo Bernhard; Nielsen, Sabina

    2013-01-01

    hierarchical random coefficient models (RCM) are often used for the analysis of multilevel phenomena, IB issues often result in more complex nested structures. This paper illustrates how cross-nested multilevel modeling allowing for predictor variables and cross-level interactions at multiple (crossed) levels...

  14. Foundations for Streaming Model Transformations by Complex Event Processing.

    Science.gov (United States)

    Dávid, István; Ráth, István; Varró, Dániel

    2018-01-01

    Streaming model transformations represent a novel class of transformations to manipulate models whose elements are continuously produced or modified in high volume and with rapid rate of change. Executing streaming transformations requires efficient techniques to recognize activated transformation rules over a live model and a potentially infinite stream of events. In this paper, we propose foundations of streaming model transformations by innovatively integrating incremental model query, complex event processing (CEP) and reactive (event-driven) transformation techniques. Complex event processing allows to identify relevant patterns and sequences of events over an event stream. Our approach enables event streams to include model change events which are automatically and continuously populated by incremental model queries. Furthermore, a reactive rule engine carries out transformations on identified complex event patterns. We provide an integrated domain-specific language with precise semantics for capturing complex event patterns and streaming transformations together with an execution engine, all of which is now part of the Viatra reactive transformation framework. We demonstrate the feasibility of our approach with two case studies: one in an advanced model engineering workflow; and one in the context of on-the-fly gesture recognition.

  15. Universal correlators for multi-arc complex matrix models

    International Nuclear Information System (INIS)

    Akemann, G.

    1997-01-01

    The correlation functions of the multi-arc complex matrix model are shown to be universal for any finite number of arcs. The universality classes are characterized by the support of the eigenvalue density and are conjectured to fall into the same classes as the ones recently found for the Hermitian model. This is explicitly shown to be true for the case of two arcs, apart from the known result for one arc. The basic tool is the iterative solution of the loop equation for the complex matrix model with multiple arcs, which provides all multi-loop correlators up to an arbitrary genus. Explicit results for genus one are given for any number of arcs. The two-arc solution is investigated in detail, including the double-scaling limit. In addition universal expressions for the string susceptibility are given for both the complex and Hermitian model. (orig.)

  16. Leach studies of chelating agents and influence on radionuclide leaching from simulated LLW/ILW cement waste forms

    International Nuclear Information System (INIS)

    Vejmelka, P.; Koester, R.; Ferrara, D.; Wacks, M.E.

    1990-01-01

    Leach studies were performed on cemented waste forms containing sodium nitrate, trace amounts of cesium-137, and cobalt-60, and a chelating agent (ethylene diamine tetraacetic acid (EDTA), nitrilotriacetic acid (NTA), or citric acid). Leaching of the chelates was measured in water and the effect of the chelates on the release of the Cs-137 and Co-60 was studied. The time dependence of the release rate of the chelates is comparable but the chelate concentration in solution and the released fractions are different. EDTA shows the highest release rate followed by NTA and citrate. The release of the non complex forming cesium is not affected by the presence of the chelates. Independent from the strong complex formation of cobalt with EDTA, NTA, and citrate in the alkaline region the cobalt release is also not affected by the presence of the chelates. The high calcium content of the system decreases the stability of the Co complexes in the high pH region (12-13). Experiments were performed to determine the equilibrium concentration of the chelates between liquid and solid phases. The liquid phases were deionized water, saturated sodium chloride, 24 percent magnesium chloride and Q-brine. The equilibrium studies are based on the assumption that in time a stable final condition is to be established in the near field of the waste form in which each compound is at chemical equilibrium between the dissolved and the various solid phases. The total release may be assessed from the concentration in solution and flow rate out of the near field. The fraction of EDTA released from the cement ranged from 0.2 in the Q-brine to 0.5 in the saturated sodium chloride. The concentration of EDSA in solution was dependent on the original amount in the cement sample, but the released fraction was independent of the initial loading. Indicating, EDTA concentration is not affected by solubility limits. 11 refs., 3 figs., 2 tabs

  17. The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations

    Czech Academy of Sciences Publication Activity Database

    Fanfrlík, Jindřich; Sedlák, Robert; Pecina, Adam; Rulíšek, Lubomír; Dostál, L.; Moncól, J.; Růžička, A.; Hobza, Pavel

    2016-01-01

    Roč. 45, č. 2 (2016), s. 462-465 ISSN 1477-9226 R&D Projects: GA ČR GBP208/12/G016; GA ČR(CZ) GA14-31419S Institutional support: RVO:61388963 Keywords : crystal structures * arene complexes * sigma hole Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 4.029, year: 2016 http://pubs.rsc.org/en/content/articlepdf/2016/dt/c5dt04381f

  18. Electronic transitions and bonding properties in a series of five-coordinate "16-electron" complexes [Mn(CO)3(L2)]- (L2 = chelating redox-active .pi.-donor ligand)

    Czech Academy of Sciences Publication Activity Database

    Hartl, F.; Rosa, P.; Ricard, L.; Le Floch, P.; Záliš, Stanislav

    2007-01-01

    Roč. 251, 3-4 (2007), s. 557-576 ISSN 0010-8545 R&D Projects: GA MŠk 1P05OC068; GA AV ČR 1ET400400413 Institutional research plan: CEZ:AV0Z40400503 Keywords : manganese carbonyl * .pi.-donor ligand * electronic delocalization * Five-coordinate complex Subject RIV: CG - Electrochemistry Impact factor: 8.568, year: 2007

  19. Chelating agents as stationary phase in extraction chromatography, ch. 11

    International Nuclear Information System (INIS)

    Sebesta, F.

    1975-01-01

    Chelating agents have been used largely in extraction chromatography for separations related to activation analysis, for concentration of metals from dilute solutions, and for preparation of radiochemically pure or carrier-free radionuclides. This review deals with the theory of extraction by chelating agents, the experimental technique, and the chelating agents and systems used (β-diketones, oximes, hydroxamic acid, dithizone and diethyldithiocarbamic acid)

  20. Bim Automation: Advanced Modeling Generative Process for Complex Structures

    Science.gov (United States)

    Banfi, F.; Fai, S.; Brumana, R.

    2017-08-01

    The new paradigm of the complexity of modern and historic structures, which are characterised by complex forms, morphological and typological variables, is one of the greatest challenges for building information modelling (BIM). Generation of complex parametric models needs new scientific knowledge concerning new digital technologies. These elements are helpful to store a vast quantity of information during the life cycle of buildings (LCB). The latest developments of parametric applications do not provide advanced tools, resulting in time-consuming work for the generation of models. This paper presents a method capable of processing and creating complex parametric Building Information Models (BIM) with Non-Uniform to NURBS) with multiple levels of details (Mixed and ReverseLoD) based on accurate 3D photogrammetric and laser scanning surveys. Complex 3D elements are converted into parametric BIM software and finite element applications (BIM to FEA) using specific exchange formats and new modelling tools. The proposed approach has been applied to different case studies: the BIM of modern structure for the courtyard of West Block on Parliament Hill in Ottawa (Ontario) and the BIM of Masegra Castel in Sondrio (Italy), encouraging the dissemination and interaction of scientific results without losing information during the generative process.

  1. Chelation therapy after the Trial to Assess Chelation Therapy: results of a unique trial

    Science.gov (United States)

    Avila, Maria D.; Escolar, Esteban; Lamas, Gervasio A.

    2014-01-01

    Purpose of review EDTA chelation therapy has been in off-label use for the treatment of atherosclerosis. We review the results of the first large-scale randomized trial of this treatment. Recent findings The trial to assess chelation therapy was a $30 million National Institutes of Health-funded study of the safety and efficacy of EDTA-based chelation infusions in 1708 post-myocardial infarction (MI) patients. The trial to assess chelation therapy demonstrated a significant (P = 0.035) 18% reduction in a combined primary endpoint of death, MI, stroke, coronary revascularization, or hospitalization for angina. In diabetic patients the benefit was more extreme, with a 41% relative reduction in risk (P = 0.0002) and a 43% reduction in total mortality (P = 0.011). Safety data were favorable. A reduction of oxidative stress by chelation of toxic metals has been proposed as a possible mechanism of action. Summary Recent research suggests that EDTA chelation may be a well-tolerated and effective treatment for post-MI patients. Future replication and mechanistic studies are important prior to implementation in all post-MI patients. PMID:25023079

  2. Nature of the bifunctional chelating agent used for radioimmunotherapy with yttrium-88 monoclonal antibodies: critical factors in determining in vivo survival and organ toxicity

    Energy Technology Data Exchange (ETDEWEB)

    Kozak, R.W.; Raubitschek, A.; Mirzadeh, S.; Brechbiel, M.W.; Junghaus, R.; Gansow, O.A.; Waldmann, T.A. (Center for Biologics Evaluation and Research, FDA, Bethesda, MD (USA))

    1989-05-15

    One factor that is critical to the potential effectiveness of radioimmunotherapy is the design of radiometal-chelated antibodies that will be stable in vivo. Stability in vivo depends on the condition that both the chelate linkage and radiolabeling procedures not alter antibody specificity and biodistribution. In addition, synthesis and selection of the chelating agent is critical for each radiometal in order to prevent inappropriate release of the radiometal in vivo. In the present study, we compare the in vivo stability of seven radioimmunoconjugates that use different polyaminocarboxylate chelating agents to complex yttrium-88 to the mouse anti-human interleukin-2 receptor monoclonal antibody, anti-Tac. Chelate linkage and radiolabeling procedures did not alter the immunospecificity of anti-Tac. In order to assess whether yttrium was inappropriately released from the chelate-coupled antibody in vivo, iodine-131-labeled and yttrium-88 chelate-coupled antibodies were simultaneously administered to the same animals to correlate the decline in yttrium and radioiodinated antibody activity. The four stable yttrium-88 chelate-coupled antibodies studied displayed similar iodine-131 and yttrium-88 activity, indicating minimal elution of yttrium-88 from the complex. In contrast, the unstable yttrium-88 chelate-coupled antibodies had serum yttrium-88 activities that declined much more rapidly than their iodine-131 activities, suggesting loss of the radiolabel yttrium-88 from the chelate. Furthermore, high rates of yttrium-88 elution correlated with deposition in bone. Four chelating agents emerged as promising immunotherapeutic reagents: isothiocyanate benzyl DTPA and its derivatives 1B3M, MX, and 1M3B.

  3. Systems Engineering Metrics: Organizational Complexity and Product Quality Modeling

    Science.gov (United States)

    Mog, Robert A.

    1997-01-01

    Innovative organizational complexity and product quality models applicable to performance metrics for NASA-MSFC's Systems Analysis and Integration Laboratory (SAIL) missions and objectives are presented. An intensive research effort focuses on the synergistic combination of stochastic process modeling, nodal and spatial decomposition techniques, organizational and computational complexity, systems science and metrics, chaos, and proprietary statistical tools for accelerated risk assessment. This is followed by the development of a preliminary model, which is uniquely applicable and robust for quantitative purposes. Exercise of the preliminary model using a generic system hierarchy and the AXAF-I architectural hierarchy is provided. The Kendall test for positive dependence provides an initial verification and validation of the model. Finally, the research and development of the innovation is revisited, prior to peer review. This research and development effort results in near-term, measurable SAIL organizational and product quality methodologies, enhanced organizational risk assessment and evolutionary modeling results, and 91 improved statistical quantification of SAIL productivity interests.

  4. Complex groundwater flow systems as traveling agent models

    Directory of Open Access Journals (Sweden)

    Oliver López Corona

    2014-10-01

    Full Text Available Analyzing field data from pumping tests, we show that as with many other natural phenomena, groundwater flow exhibits complex dynamics described by 1/f power spectrum. This result is theoretically studied within an agent perspective. Using a traveling agent model, we prove that this statistical behavior emerges when the medium is complex. Some heuristic reasoning is provided to justify both spatial and dynamic complexity, as the result of the superposition of an infinite number of stochastic processes. Even more, we show that this implies that non-Kolmogorovian probability is needed for its study, and provide a set of new partial differential equations for groundwater flow.

  5. Selective chelation-supercritical fluid extraction of metal ions from waste materials

    International Nuclear Information System (INIS)

    Wai, C.N.; Laintz, K.E.; Yonker, C.R.

    1993-01-01

    The removal of toxic organics, metals, and radioisotopes from solids or liquids is a major concern in the treatment of industrial and nuclear wastes. For this reason, developing methods for selective separation of toxic metals and radioactive materials from solutions of complex matrix is an important problem in environmental research. Recent developments indicate supercritical fluids are good solvents for organic compounds. Many gases become supercritical fluids under moderate temperatures and pressures. For example, the critical temperature and pressure of carbon dioxide are 31 degrees C and 73 atm, respectively. The high diffusivity, low viscosity, and T-P dependence of solvent strength are some attractive properties of supercritical fluid extraction (SFE). Since CO 2 offers the additional benefits of stability and non-toxicity, the SFE technique avoids generation of organic liquid waste and exposure of personnel to toxic solvents. While direct extraction of metal ions by supercritical fluids is highly inefficient, these ions when complexed with organic ligands become quite soluble in supercritical fluids. Specific ligands can be used to achieve selective extraction of metal ions in this process. After SFE, the fluid phase can be depressurized for precipitation of the metal chelates and recycled. The ligand can also be regenerated for repeated use. The success of this selective chelation-supercritical fluid extraction (SC-SFE) process depends on a number of factors including the efficiencies of the selective chelating agents, solubilities of metal chelates in supercritical fluids, rate of extraction, ease of regeneration of the ligands, etc. In this report, the authors present recent results on the studies of the solubilities of metal chelates in supercritical CO 2 , experimental ions from aqueous solution, and the development of selective chelating agents (ionizable crown ethers) for the extraction of lanthanides and actinides

  6. Uranium and neodymium biosorption using novel chelating polysaccharide.

    Science.gov (United States)

    Elsalamouny, Ahmed R; Desouky, Osman A; Mohamed, Saad A; Galhoum, Ahmed A; Guibal, Eric

    2017-11-01

    A direct reaction is described to prepare hydrophobic α-aminomethylphosphonic acid as a novel chitosan-based material. It exhibits chelating properties for polyvalent metal ions such as U(VI) and Nd(III) ions. The new sorbent was fully characterized using Elemental analysis, scanning electron microscope (SEM) and FTIR spectra. Different parameters were examined in order to evaluate the optimum conditions for U(VI) and Nd(III) ions biosorption. Sorption mechanisms of metal ions were investigated using kinetic and isotherm models. In addition, the sorbent selectivity was tested for both metal ions together in a binary solution. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Mesoporous organosilica nanotubes containing a chelating ligand in their walls

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiao; Goto, Yasutomo; Maegawa, Yoshifumi; Inagaki, Shinji, E-mail: inagaki@mosk.tytlabs.co.jp [Toyota Central R and D Laboratories, Inc., Nagakute, Aichi 480-1192 (Japan); Japan Science and Technology Agency (JST)/ACT-C, Nagakute, Aichi, 480-1192 (Japan); Ohsuna, Tetsu [Toyota Central R and D Laboratories, Inc., Nagakute, Aichi 480-1192 (Japan)

    2014-11-01

    We report the synthesis of organosilica nanotubes containing 2,2′-bipyridine chelating ligands within their walls, employing a single-micelle-templating method. These nanotubes have an average pore diameter of 7.8 nm and lengths of several hundred nanometers. UV-vis absorption spectra and scanning transmission electron microscopy observations of immobilized nanotubes with an iridium complex on the bipyridine ligands showed that the 2,2′-bipyridine groups were homogeneously distributed in the benzene-silica walls. The iridium complex, thus, immobilized on the nanotubes exhibited efficient catalytic activity for water oxidation using Ce{sup 4+}, due to the ready access of reactants to the active sites in the nanotubes.

  8. Mesoporous organosilica nanotubes containing a chelating ligand in their walls

    Directory of Open Access Journals (Sweden)

    Xiao Liu

    2014-11-01

    Full Text Available We report the synthesis of organosilica nanotubes containing 2,2′-bipyridine chelating ligands within their walls, employing a single-micelle-templating method. These nanotubes have an average pore diameter of 7.8 nm and lengths of several hundred nanometers. UV-vis absorption spectra and scanning transmission electron microscopy observations of immobilized nanotubes with an iridium complex on the bipyridine ligands showed that the 2,2′-bipyridine groups were homogeneously distributed in the benzene-silica walls. The iridium complex, thus, immobilized on the nanotubes exhibited efficient catalytic activity for water oxidation using Ce4+, due to the ready access of reactants to the active sites in the nanotubes.

  9. Synchronization Experiments With A Global Coupled Model of Intermediate Complexity

    Science.gov (United States)

    Selten, Frank; Hiemstra, Paul; Shen, Mao-Lin

    2013-04-01

    In the super modeling approach an ensemble of imperfect models are connected through nudging terms that nudge the solution of each model to the solution of all other models in the ensemble. The goal is to obtain a synchronized state through a proper choice of connection strengths that closely tracks the trajectory of the true system. For the super modeling approach to be successful, the connections should be dense and strong enough for synchronization to occur. In this study we analyze the behavior of an ensemble of connected global atmosphere-ocean models of intermediate complexity. All atmosphere models are connected to the same ocean model through the surface fluxes of heat, water and momentum, the ocean is integrated using weighted averaged surface fluxes. In particular we analyze the degree of synchronization between the atmosphere models and the characteristics of the ensemble mean solution. The results are interpreted using a low order atmosphere-ocean toy model.

  10. Mathematical approaches for complexity/predictivity trade-offs in complex system models : LDRD final report.

    Energy Technology Data Exchange (ETDEWEB)

    Goldsby, Michael E.; Mayo, Jackson R.; Bhattacharyya, Arnab (Massachusetts Institute of Technology, Cambridge, MA); Armstrong, Robert C.; Vanderveen, Keith

    2008-09-01

    The goal of this research was to examine foundational methods, both computational and theoretical, that can improve the veracity of entity-based complex system models and increase confidence in their predictions for emergent behavior. The strategy was to seek insight and guidance from simplified yet realistic models, such as cellular automata and Boolean networks, whose properties can be generalized to production entity-based simulations. We have explored the usefulness of renormalization-group methods for finding reduced models of such idealized complex systems. We have prototyped representative models that are both tractable and relevant to Sandia mission applications, and quantified the effect of computational renormalization on the predictive accuracy of these models, finding good predictivity from renormalized versions of cellular automata and Boolean networks. Furthermore, we have theoretically analyzed the robustness properties of certain Boolean networks, relevant for characterizing organic behavior, and obtained precise mathematical constraints on systems that are robust to failures. In combination, our results provide important guidance for more rigorous construction of entity-based models, which currently are often devised in an ad-hoc manner. Our results can also help in designing complex systems with the goal of predictable behavior, e.g., for cybersecurity.

  11. Toxicity of copper chelates of azomethines and amino acids for Chlorella pyrenoidosa

    Energy Technology Data Exchange (ETDEWEB)

    Barashkov, G.K.; Rukhadze, E.G.; Talyzenkova, G.P.

    1979-01-01

    The authors have attempted to assess the toxicity of copper-containing compounds from the point of view of their interrelationship with the structural characteristics of the chelate compound and the structure of the ligand. The copper chelates of the azomethines tested may be provisionally divided into three types: A - complexes with N-alkly-azomethines; B - complexes with N-aryl-azomethines; C - binuclear complexes. Consideration was also given to chelates with aromatic and heterocyclic amino acids and to heteroligand chelates in which the copper atom coordinates azomethine and an amino acid simultaneously. Toxicity was determined by the method previously described and expressed as a critical concentration (C/sub cr/, mg Cu/liter) and in relative toxicity units (T/sub c/). The compounds investigated were obtained from the interaction between a bidentant ligand of an azomethine or anamino acid and copper acetate in a water-alcohol medium at pH 6-8. Since they are not very soluble in water, true solutions were obtained by using dimethyl sulfoxide.

  12. ANS main control complex three-dimensional computer model development

    International Nuclear Information System (INIS)

    Cleaves, J.E.; Fletcher, W.M.

    1993-01-01

    A three-dimensional (3-D) computer model of the Advanced Neutron Source (ANS) main control complex is being developed. The main control complex includes the main control room, the technical support center, the materials irradiation control room, computer equipment rooms, communications equipment rooms, cable-spreading rooms, and some support offices and breakroom facilities. The model will be used to provide facility designers and operations personnel with capabilities for fit-up/interference analysis, visual ''walk-throughs'' for optimizing maintain-ability, and human factors and operability analyses. It will be used to determine performance design characteristics, to generate construction drawings, and to integrate control room layout, equipment mounting, grounding equipment, electrical cabling, and utility services into ANS building designs. This paper describes the development of the initial phase of the 3-D computer model for the ANS main control complex and plans for its development and use

  13. Nostradamus 2014 prediction, modeling and analysis of complex systems

    CERN Document Server

    Suganthan, Ponnuthurai; Chen, Guanrong; Snasel, Vaclav; Abraham, Ajith; Rössler, Otto

    2014-01-01

    The prediction of behavior of complex systems, analysis and modeling of its structure is a vitally important problem in engineering, economy and generally in science today. Examples of such systems can be seen in the world around us (including our bodies) and of course in almost every scientific discipline including such “exotic” domains as the earth’s atmosphere, turbulent fluids, economics (exchange rate and stock markets), population growth, physics (control of plasma), information flow in social networks and its dynamics, chemistry and complex networks. To understand such complex dynamics, which often exhibit strange behavior, and to use it in research or industrial applications, it is paramount to create its models. For this purpose there exists a rich spectrum of methods, from classical such as ARMA models or Box Jenkins method to modern ones like evolutionary computation, neural networks, fuzzy logic, geometry, deterministic chaos amongst others. This proceedings book is a collection of accepted ...

  14. Comparison of DOTA and NODAGA as chelators for (64)Cu-labeled immunoconjugates.

    Science.gov (United States)

    Ghosh, Sukhen C; Pinkston, Kenneth L; Robinson, Holly; Harvey, Barrett R; Wilganowski, Nathaniel; Gore, Karen; Sevick-Muraca, Eva M; Azhdarinia, Ali

    2015-02-01

    Bifunctional chelators have been shown to impact the biodistribution of monoclonal antibody (mAb)-based imaging agents. Recently, radiolabeled 1,4,7-triazacyclononane,1-glutaric acid-4,7-acetic acid (NODAGA)-peptide complexes have demonstrated improved in vivo stability and performance compared to their 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) counterparts. Here, we investigated if similar utility could be achieved with mAbs and compared (64)Cu-labeled DOTA and NODAGA-immunoconjugates for the detection of epithelial cell adhesion molecule (EpCAM) in a prostate cancer model. DOTA and NODAGA-immunoconjugates of an EpCAM targeting mAb (mAb7) were synthesized and radiolabeled with (64)Cu (DOTA: 40°C for 1hr; NODAGA: 25°C for 1hr). The average number of chelators per mAb was quantified by isotopic dilution, and the biological activity of the immunoconjugates was evaluated by flow cytometry and ELISA. Radioligand assays were performed to compare cellular uptake and determine the dissociation constant (Kd) and maximum number of binding sites (Bmax) for the immunoconjugates using DsRed-transfected PC3-cells. A PC3-DsRed xenograft tumor model was established in nude mice and used to perform biodistribution studies to compare organ uptake and pharmacokinetics. (64)Cu-DOTA-mAb7 and (64)Cu-NODAGA-mAb7 were prepared with chelator/protein ratios of 2-3 and obtained in comparable radiochemical yields ranging from 59 to 71%. Similar immunoreactivity was observed with both agents, and mock labeling studies indicated that incubation at room temperature or 40°C did not affect potency. (64)Cu-NODAGA-mAb7 demonstrated higher in vitro cellular uptake while (64)Cu-DOTA-mAb7 had higher Kd and Bmax values. From the biodistribution data, we found similar tumor uptake (13.44±1.21%ID/g and 13.24±4.86%ID/g for (64)Cu-DOTA-mAb7 and (64)Cu-NODAGA-mAb7, respectively) for both agents at 24hr, although normal prostate tissue was significantly lower for (64)Cu-NODAGA-mAb7

  15. The effects of model and data complexity on predictions from species distributions models

    DEFF Research Database (Denmark)

    García-Callejas, David; Bastos, Miguel

    2016-01-01

    How complex does a model need to be to provide useful predictions is a matter of continuous debate across environmental sciences. In the species distributions modelling literature, studies have demonstrated that more complex models tend to provide better fits. However, studies have also shown...... that predictive performance does not always increase with complexity. Testing of species distributions models is challenging because independent data for testing are often lacking, but a more general problem is that model complexity has never been formally described in such studies. Here, we systematically...

  16. [Susceptibility of enterococci to natural and synthetic iron chelators].

    Science.gov (United States)

    Lisiecki, Paweł; Mikucki, Jerzy

    2002-01-01

    A total of 79 strains of enterococci belonging to 10 species were tested for susceptibility to natural and synthetic iron chelators. All strains produced siderophores. These enterococci were susceptible to three synthetic iron chelators only: 8-hydroxyquinoline, disodium versenate (EDTA) and o-phenanthroline. They were resistant to all other synthetic chelators: ethylenediamine-di(o-hydroxyphenylacetic acid) (EDDHA), nitrilotriacetate, 2,2'-bipiridyl, salicylic acid, 8-hydroxy-5-sulphonic acid and to all natural chelators: ovotransferrine, human apotransferrine, horse apoferritine, desferrioxamine B, ferrichrome and rhodotorulic acid. The relations between susceptibility/resistance, iron assimilation and structure and stability constants of iron chelators were discussed.

  17. Modeling geophysical complexity: a case for geometric determinism

    Directory of Open Access Journals (Sweden)

    C. E. Puente

    2007-01-01

    Full Text Available It has been customary in the last few decades to employ stochastic models to represent complex data sets encountered in geophysics, particularly in hydrology. This article reviews a deterministic geometric procedure to data modeling, one that represents whole data sets as derived distributions of simple multifractal measures via fractal functions. It is shown how such a procedure may lead to faithful holistic representations of existing geophysical data sets that, while complementing existing representations via stochastic methods, may also provide a compact language for geophysical complexity. The implications of these ideas, both scientific and philosophical, are stressed.

  18. Deterministic ripple-spreading model for complex networks.

    Science.gov (United States)

    Hu, Xiao-Bing; Wang, Ming; Leeson, Mark S; Hines, Evor L; Di Paolo, Ezequiel

    2011-04-01

    This paper proposes a deterministic complex network model, which is inspired by the natural ripple-spreading phenomenon. The motivations and main advantages of the model are the following: (i) The establishment of many real-world networks is a dynamic process, where it is often observed that the influence of a few local events spreads out through nodes, and then largely determines the final network topology. Obviously, this dynamic process involves many spatial and temporal factors. By simulating the natural ripple-spreading process, this paper reports a very natural way to set up a spatial and temporal model for such complex networks. (ii) Existing relevant network models are all stochastic models, i.e., with a given input, they cannot output a unique topology. Differently, the proposed ripple-spreading model can uniquely determine the final network topology, and at the same time, the stochastic feature of complex networks is captured by randomly initializing ripple-spreading related parameters. (iii) The proposed model can use an easily manageable number of ripple-spreading related parameters to precisely describe a network topology, which is more memory efficient when compared with traditional adjacency matrix or similar memory-expensive data structures. (iv) The ripple-spreading model has a very good potential for both extensions and applications.

  19. Iron Chelators and Antioxidants Regenerate Neuritic Tree and Nigrostriatal Fibers of MPP+/MPTP-Lesioned Dopaminergic Neurons.

    Directory of Open Access Journals (Sweden)

    Pabla Aguirre

    Full Text Available Neuronal death in Parkinson's disease (PD is often preceded by axodendritic tree retraction and loss of neuronal functionality. The presence of non-functional but live neurons opens therapeutic possibilities to recover functionality before clinical symptoms develop. Considering that iron accumulation and oxidative damage are conditions commonly found in PD, we tested the possible neuritogenic effects of iron chelators and antioxidant agents. We used three commercial chelators: DFO, deferiprone and 2.2'-dypyridyl, and three 8-hydroxyquinoline-based iron chelators: M30, 7MH and 7DH, and we evaluated their effects in vitro using a mesencephalic cell culture treated with the Parkinsonian toxin MPP+ and in vivo using the MPTP mouse model. All chelators tested promoted the emergence of new tyrosine hydroxylase (TH-positive processes, increased axodendritic tree length and protected cells against lipoperoxidation. Chelator treatment resulted in the generation of processes containing the presynaptic marker synaptophysin. The antioxidants N-acetylcysteine and dymetylthiourea also enhanced axodendritic tree recovery in vitro, an indication that reducing oxidative tone fosters neuritogenesis in MPP+-damaged neurons. Oral administration to mice of the M30 chelator for 14 days after MPTP treatment resulted in increased TH- and GIRK2-positive nigra cells and nigrostriatal fibers. Our results support a role for oral iron chelators as good candidates for the early treatment of PD, at stages of the disease where there is axodendritic tree retraction without neuronal death.

  20. Obligatory reduction of ferric chelates in iron uptake by soybeans.

    Science.gov (United States)

    Chaney, R L; Brown, J C; Tiffin, L O

    1972-08-01

    The contrasting Fe(2+) and Fe(3+) chelating properties of the synthetic chelators ethylenediaminedi (o-hydroxyphenylacetate) (EDDHA) and 4,7-di(4-phenylsulfonate)-1, 10-phenanthroline (bathophenanthrolinedisulfonate) (BPDS) were used to determine the valence form of Fe absorbed by soybean roots supplied with Fe(3+)-chelates. EDDHA binds Fe(3+) strongly, but Fe(2+) weakly; BPDS binds Fe(2+) strongly but Fe(3+) weakly. Addition of an excess of BPDS to nutrient solutions containing Fe(3+)-chelates inhibited soybean Fe uptake-translocation by 99+%; [Fe(II) (BPDS)(3)](4-) accumulated in the nutrient solution. The addition of EDDHA caused little or no inhibition. These results were observed with topped and intact soybeans. Thus, separation and absorption of Fe from Fe(3+)-chelates appear to require reduction of Fe(3+)-chelate to Fe(2+)-chelate at the root, with Fe(2+) being the principal form of Fe absorbed by soybean.

  1. Predictive modelling of complex agronomic and biological systems.

    Science.gov (United States)

    Keurentjes, Joost J B; Molenaar, Jaap; Zwaan, Bas J

    2013-09-01

    Biological systems are tremendously complex in their functioning and regulation. Studying the multifaceted behaviour and describing the performance of such complexity has challenged the scientific community for years. The reduction of real-world intricacy into simple descriptive models has therefore convinced many researchers of the usefulness of introducing mathematics into biological sciences. Predictive modelling takes such an approach another step further in that it takes advantage of existing knowledge to project the performance of a system in alternating scenarios. The ever growing amounts of available data generated by assessing biological systems at increasingly higher detail provide unique opportunities for future modelling and experiment design. Here we aim to provide an overview of the progress made in modelling over time and the currently prevalent approaches for iterative modelling cycles in modern biology. We will further argue for the importance of versatility in modelling approaches, including parameter estimation, model reduction and network reconstruction. Finally, we will discuss the difficulties in overcoming the mathematical interpretation of in vivo complexity and address some of the future challenges lying ahead. © 2013 John Wiley & Sons Ltd.

  2. Assessing Complexity in Learning Outcomes--A Comparison between the SOLO Taxonomy and the Model of Hierarchical Complexity

    Science.gov (United States)

    Stålne, Kristian; Kjellström, Sofia; Utriainen, Jukka

    2016-01-01

    An important aspect of higher education is to educate students who can manage complex relationships and solve complex problems. Teachers need to be able to evaluate course content with regard to complexity, as well as evaluate students' ability to assimilate complex content and express it in the form of a learning outcome. One model for evaluating…

  3. Modelling, Estimation and Control of Networked Complex Systems

    CERN Document Server

    Chiuso, Alessandro; Frasca, Mattia; Rizzo, Alessandro; Schenato, Luca; Zampieri, Sandro

    2009-01-01

    The paradigm of complexity is pervading both science and engineering, leading to the emergence of novel approaches oriented at the development of a systemic view of the phenomena under study; the definition of powerful tools for modelling, estimation, and control; and the cross-fertilization of different disciplines and approaches. This book is devoted to networked systems which are one of the most promising paradigms of complexity. It is demonstrated that complex, dynamical networks are powerful tools to model, estimate, and control many interesting phenomena, like agent coordination, synchronization, social and economics events, networks of critical infrastructures, resources allocation, information processing, or control over communication networks. Moreover, it is shown how the recent technological advances in wireless communication and decreasing in cost and size of electronic devices are promoting the appearance of large inexpensive interconnected systems, each with computational, sensing and mobile cap...

  4. Infinite Multiple Membership Relational Modeling for Complex Networks

    DEFF Research Database (Denmark)

    Mørup, Morten; Schmidt, Mikkel Nørgaard; Hansen, Lars Kai

    Learning latent structure in complex networks has become an important problem fueled by many types of networked data originating from practically all fields of science. In this paper, we propose a new non-parametric Bayesian multiplemembership latent feature model for networks. Contrary to existing...... multiplemembership models that scale quadratically in the number of vertices the proposedmodel scales linearly in the number of links admittingmultiple-membership analysis in large scale networks. We demonstrate a connection between the single membership relational model and multiple membership models and show...

  5. Modeling data irregularities and structural complexities in data envelopment analysis

    CERN Document Server

    Zhu, Joe

    2007-01-01

    In a relatively short period of time, Data Envelopment Analysis (DEA) has grown into a powerful quantitative, analytical tool for measuring and evaluating performance. It has been successfully applied to a whole variety of problems in many different contexts worldwide. This book deals with the micro aspects of handling and modeling data issues in modeling DEA problems. DEA's use has grown with its capability of dealing with complex "service industry" and the "public service domain" types of problems that require modeling of both qualitative and quantitative data. This handbook treatment deals with specific data problems including: imprecise or inaccurate data; missing data; qualitative data; outliers; undesirable outputs; quality data; statistical analysis; software and other data aspects of modeling complex DEA problems. In addition, the book will demonstrate how to visualize DEA results when the data is more than 3-dimensional, and how to identify efficiency units quickly and accurately.

  6. Modeling the propagation of mobile malware on complex networks

    Science.gov (United States)

    Liu, Wanping; Liu, Chao; Yang, Zheng; Liu, Xiaoyang; Zhang, Yihao; Wei, Zuxue

    2016-08-01

    In this paper, the spreading behavior of malware across mobile devices is addressed. By introducing complex networks to model mobile networks, which follows the power-law degree distribution, a novel epidemic model for mobile malware propagation is proposed. The spreading threshold that guarantees the dynamics of the model is calculated. Theoretically, the asymptotic stability of the malware-free equilibrium is confirmed when the threshold is below the unity, and the global stability is further proved under some sufficient conditions. The influences of different model parameters as well as the network topology on malware propagation are also analyzed. Our theoretical studies and numerical simulations show that networks with higher heterogeneity conduce to the diffusion of malware, and complex networks with lower power-law exponents benefit malware spreading.

  7. Fluoride ion recognition by chelating and cationic boranes.

    Science.gov (United States)

    Hudnall, Todd W; Chiu, Ching-Wen; Gabbaï, François P

    2009-02-17

    Because of the ubiquity of fluoride ions and their potential toxicity at high doses, researchers would like to design receptors that selectively detect this anion. Fluoride is found in drinking water, toothpaste, and osteoporosis drugs. In addition, fluoride ions also can be detected as an indicator of uranium enrichment (via hydrolysis of UF(6)) or of the chemical warfare agent sarin, which releases the ion upon hydrolysis. However, because of its high hydration enthalpy, the fluoride anion is one of the most challenging targets for anion recognition. Among the various recognition strategies that are available, researchers have focused a great deal of attention on Lewis acidic boron compounds. These molecules typically interact with fluoride anions to form the corresponding fluoroborate species. In the case of simple triarylboranes, the fluoroborates are formed in organic solvents but not in water. To overcome this limitation, this Account examines various methods we have pursued to increase the fluoride-binding properties of boron-based receptors. We first considered the use of bifunctional boranes, which chelate the fluoride anion, such as 1,8-diborylnaphthalenes or heteronuclear 1-boryl-8-mercurio-naphthalenes. In these molecules, the neighboring Lewis acidic atoms can cooperatively interact with the anionic guest. Although the fluoride binding constants of the bifunctional compounds exceed those of neutral monofunctional boranes by several orders of magnitude, the incompatibility of these systems with aqueous media limits their utility. More recently, we have examined simple triarylboranes whose ligands are decorated by cationic ammonium or phosphonium groups. These cationic groups increase the electrophilic character of these boranes, and unlike their neutral analogs, they are able to complex fluoride in aqueous media. We have also considered cationic boranes, which form chelate complexes with fluoride anions. Our work demonstrates that Coulombic and chelate

  8. Uncertainty and validation. Effect of model complexity on uncertainty estimates

    International Nuclear Information System (INIS)

    Elert, M.

    1996-09-01

    In the Model Complexity subgroup of BIOMOVS II, models of varying complexity have been applied to the problem of downward transport of radionuclides in soils. A scenario describing a case of surface contamination of a pasture soil was defined. Three different radionuclides with different environmental behavior and radioactive half-lives were considered: Cs-137, Sr-90 and I-129. The intention was to give a detailed specification of the parameters required by different kinds of model, together with reasonable values for the parameter uncertainty. A total of seven modelling teams participated in the study using 13 different models. Four of the modelling groups performed uncertainty calculations using nine different modelling approaches. The models used range in complexity from analytical solutions of a 2-box model using annual average data to numerical models coupling hydrology and transport using data varying on a daily basis. The complex models needed to consider all aspects of radionuclide transport in a soil with a variable hydrology are often impractical to use in safety assessments. Instead simpler models, often box models, are preferred. The comparison of predictions made with the complex models and the simple models for this scenario show that the predictions in many cases are very similar, e g in the predictions of the evolution of the root zone concentration. However, in other cases differences of many orders of magnitude can appear. One example is the prediction of the flux to the groundwater of radionuclides being transported through the soil column. Some issues that have come to focus in this study: There are large differences in the predicted soil hydrology and as a consequence also in the radionuclide transport, which suggests that there are large uncertainties in the calculation of effective precipitation and evapotranspiration. The approach used for modelling the water transport in the root zone has an impact on the predictions of the decline in root

  9. Highly stable acyclic bifunctional chelator for {sup 64}Cu PET imaging

    Energy Technology Data Exchange (ETDEWEB)

    Abada, S.; Lecointre, A.; Christine, C.; Charbonniere, L. [CNRS/UDS, EPCM, Strasbourg (France). Lab. d' Ingenierie Appliquee a l' Analyse; Dechamps-Olivier, I. [Univ. de Reims Champagne Ardenne, Reims (France). Group Chimie de Coordination; Platas-Iglesias, C. [Univ. da Coruna (Spain). Dept. de Quimica Fundamental; Elhabiri, M. [CNRS/UDS, EPCM, Strasbourg (France). Lab. de Physico-Chimie Bioinorganique

    2011-07-01

    Ligand L{sup 1}, based on a pyridine scaffold, functionalized by two bis(methane phosphonate)aminomethyl groups, was shown to display a very high affinity towards Cu(II) (log K{sub CuL}=22.7) and selectivity over Ni(II), Co(II), Zn(II) and Ga(III) ({delta} log K{sub ML}>4) as shown by the values of the stability constants obtained from potentiometric measurements. Insights into the coordination mode of the ligand around Cu(II) cation were obtained by UV-Vis absorption and EPR spectroscopies as well as density functional theory (DFT) calculations (B3LYP model) performed in aqueous solution. The results point to a pentacoordination pattern of the metal ion in the fully deprotonated [CuL{sup 1}]{sup 6-} species. Considering the beneficial thermodynamic parameters of this ligand, kinetic experiments were run to follow the formation of the copper(II) complexes, indicating a very rapid formation of the complex, appropriate for {sup 64}Cu complexation. As L{sup 1} represents a particularly interesting target within the frame of {sup 64}Cu PET imaging, a synthetic protocol was developed to introduce a labeling function on the pyridyl moiety of L{sup 1}, thereby affording L{sup 2}, a potential bifunctional chelator (BFC) for PET imaging.

  10. Modelling and simulating in-stent restenosis with complex automata

    NARCIS (Netherlands)

    Hoekstra, A.G.; Lawford, P.; Hose, R.

    2010-01-01

    In-stent restenosis, the maladaptive response of a blood vessel to injury caused by the deployment of a stent, is a multiscale system involving a large number of biological and physical processes. We describe a Complex Automata Model for in-stent restenosis, coupling bulk flow, drug diffusion, and

  11. The Complexity of Developmental Predictions from Dual Process Models

    Science.gov (United States)

    Stanovich, Keith E.; West, Richard F.; Toplak, Maggie E.

    2011-01-01

    Drawing developmental predictions from dual-process theories is more complex than is commonly realized. Overly simplified predictions drawn from such models may lead to premature rejection of the dual process approach as one of many tools for understanding cognitive development. Misleading predictions can be avoided by paying attention to several…

  12. Constructive Lower Bounds on Model Complexity of Shallow Perceptron Networks

    Czech Academy of Sciences Publication Activity Database

    Kůrková, Věra

    2018-01-01

    Roč. 29, č. 7 (2018), s. 305-315 ISSN 0941-0643 R&D Projects: GA ČR GA15-18108S Institutional support: RVO:67985807 Keywords : shallow and deep networks * model complexity and sparsity * signum perceptron networks * finite mappings * variational norms * Hadamard matrices Subject RIV: IN - Informatics, Computer Science Impact factor: 2.505, year: 2016

  13. Complexity effects in choice experiments-based models

    NARCIS (Netherlands)

    Dellaert, B.G.C.; Donkers, B.; van Soest, A.H.O.

    2012-01-01

    Many firms rely on choice experiment–based models to evaluate future marketing actions under various market conditions. This research investigates choice complexity (i.e., number of alternatives, number of attributes, and utility similarity between the most attractive alternatives) and individual

  14. Kolmogorov complexity, pseudorandom generators and statistical models testing

    Czech Academy of Sciences Publication Activity Database

    Šindelář, Jan; Boček, Pavel

    2002-01-01

    Roč. 38, č. 6 (2002), s. 747-759 ISSN 0023-5954 R&D Projects: GA ČR GA102/99/1564 Institutional research plan: CEZ:AV0Z1075907 Keywords : Kolmogorov complexity * pseudorandom generators * statistical models testing Subject RIV: BB - Applied Statistics, Operational Research Impact factor: 0.341, year: 2002

  15. Framework for Modelling Multiple Input Complex Aggregations for Interactive Installations

    DEFF Research Database (Denmark)

    Padfield, Nicolas; Andreasen, Troels

    2012-01-01

    on fuzzy logic and provides a method for variably balancing interaction and user input with the intention of the artist or director. An experimental design is presented, demonstrating an intuitive interface for parametric modelling of a complex aggregation function. The aggregation function unifies...

  16. Model-based safety architecture framework for complex systems

    NARCIS (Netherlands)

    Schuitemaker, Katja; Rajabali Nejad, Mohammadreza; Braakhuis, J.G.; Podofillini, Luca; Sudret, Bruno; Stojadinovic, Bozidar; Zio, Enrico; Kröger, Wolfgang

    2015-01-01

    The shift to transparency and rising need of the general public for safety, together with the increasing complexity and interdisciplinarity of modern safety-critical Systems of Systems (SoS) have resulted in a Model-Based Safety Architecture Framework (MBSAF) for capturing and sharing architectural

  17. A binary logistic regression model with complex sampling design of ...

    African Journals Online (AJOL)

    2017-09-03

    Sep 3, 2017 ... Bi-variable and multi-variable binary logistic regression model with complex sampling design was fitted. .... Data was entered into STATA-12 and analyzed using. SPSS-21. .... lack of access/too far or costs too much. 35. 1.2.

  18. On the general procedure for modelling complex ecological systems

    International Nuclear Information System (INIS)

    He Shanyu.

    1987-12-01

    In this paper, the principle of a general procedure for modelling complex ecological systems, i.e. the Adaptive Superposition Procedure (ASP) is shortly stated. The result of application of ASP in a national project for ecological regionalization is also described. (author). 3 refs

  19. The dynamic complexity of a three species food chain model

    International Nuclear Information System (INIS)

    Lv Songjuan; Zhao Min

    2008-01-01

    In this paper, a three-species food chain model is analytically investigated on theories of ecology and using numerical simulation. Bifurcation diagrams are obtained for biologically feasible parameters. The results show that the system exhibits rich complexity features such as stable, periodic and chaotic dynamics

  20. Immobilization of Fe chelators on sepharose gel and its effect on their chemical properties.

    Science.gov (United States)

    Yehuda, Zehava; Hadar, Yitzhak; Chen, Yona

    2003-09-24

    Iron chelates are usually costly and easily leached beyond the root zone. This creates a need to frequently replenish the rhizosphere with chelated Fe and might contaminate groundwater with organic compounds and metals. The development of a slow-release Fe fertilizer that will efficiently supply Fe to plants while exhibiting high resistance toward leaching and/or degradation in the rhizosphere has been the focus of this study. Desferrioxamine B (DFOB) and ethylenediaminebis(o-hydroxyphenylacetic acid) (EDDHA) were immobilized on Sepharose. (13)C NMR and FTIR measurements confirmed that coupling of DFOB to the gel did not appear to influence its ability to chelate Fe(3+) or its binding nature. Isotherms for the immobilized ligands were determined in the presence of 1 mM HEDTA, at 25 degrees C and at an ionic strength of 0.1 M. The isotherms showed a high affinity of Fe(3+) to the ligands and binding up to saturation level throughout the pH range examined (4.0-9.0). The K(app) values for the immobilized Fe chelates were determined using a modified Scatchard model and found to be lower than the soluble ones. This decrease in K(app) might facilitate Fe uptake from these chelates by plants.

  1. IRON CHELATION THERAPY IN THALASSEMIA SYNDROMES

    Directory of Open Access Journals (Sweden)

    Paolo Cianciulli

    2009-06-01

    Full Text Available Transfusional hemosiderosis is a frequent complication in patients with transfusion dependent chronic diseases such as  thalassemias and severe type of sickle cell diseases. As there are no physiological mechanisms to excrete the iron contained in transfused red cells (1 unit of blood contains approximately 200 mg of iron the excess of iron is stored in various organs. Cardiomyopathy is the most severe complication covering more than 70% of the causes of death of thalassemic patients. Although the current reference standard iron chelator deferoxamine (DFO has been used clinically for over four decades, its effectiveness is limited by a demanding therapeutic regimen that leads to poor compliance. Despite poor compliance, because of the inconvenience of subcutaneous infusion, DFO improved considerably the survival and quality of life of patients with thalassemia. Deferiprone since 1998 and Deferasirox since 2005 were licensed for clinical use. The oral chelators have a better compliance because of oral use, a comparable efficacy to DFO in iron excretion and probably a better penetration to myocardial cells. Considerable increase in iron excretion was documented with combination therapy of DFO and Deferiprone. The proper use of the three chelators will improve the prevention and treatment of iron overload, it will reduce  complications, and improve survival and quality of life of transfused patients

  2. The preparation and characterization of novel human-like collagen metal chelates

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Chenhui; Sun, Yan [Shaanxi Key Laboratory of Degradable Biomedical Materials, School of Chemical Engineering Northwest University, Xi' an 710069 (China); Shaanxi R and D Center of Biomaterials and Fermentation Engineering, Xi' an 710069 (China); Wang, Yaoyu [Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, Xi' an 710069 (China); Luo, Yane, E-mail: luoyane@nwu.edu.cn [Shaanxi Key Laboratory of Degradable Biomedical Materials, School of Chemical Engineering Northwest University, Xi' an 710069 (China); Shaanxi R and D Center of Biomaterials and Fermentation Engineering, Xi' an 710069 (China); Fan, Daidi, E-mail: fandaidi@nwu.edu.cn [Shaanxi Key Laboratory of Degradable Biomedical Materials, School of Chemical Engineering Northwest University, Xi' an 710069 (China); Shaanxi R and D Center of Biomaterials and Fermentation Engineering, Xi' an 710069 (China)

    2013-07-01

    In order to develop the nutritional trace elements which could be absorbed and utilized effectively, protein chelates were adopted. Calcium, copper and manganese were considered based on their physiological functions, and the new chelates of HLC-Ca, HLC-Cu and HLC-Mn were formed in MOPS or MES buffer and purified by gel chromatography, and then freeze-dried. And they were detected and analyzed by atomic absorption spectrophotometry, ultraviolet–visible absorption (UV–vis) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, fluorescence quenching method, circular dichroism (CD) and differential scanning calorimetry (DSC). The results showed that some chemical reactions happened between HLC and the three metal ions to form new chemical compounds. The thermodynamic parameters, ∆H, ∆G and ∆S, showed that the chelation process between HLC and metal ions was performed spontaneously. Fluorescence quenching spectra of HLC indicated that the quenching mechanism was static in nature. According to the data of DSC, the new chelates were more stable than the free HLC. And HLC-metal complex was non-toxic to the BHK21 cell through MTT assay. - Highlights: ► HLC-Ca, HLC-Cu and HLC-Mn were new chemical compounds and different to free HLC. ► Possible sites for Ca{sup 2+}, Cu{sup 2+} and Mn{sup 2+} to bind with HLC were presented. ► The chelation process between HLC and metal ions was performed spontaneously. ► The thermodynamic stability of the new chelates was higher than that of free HLC.

  3. Modeling Stochastic Complexity in Complex Adaptive Systems: Non-Kolmogorov Probability and the Process Algebra Approach.

    Science.gov (United States)

    Sulis, William H

    2017-10-01

    Walter Freeman III pioneered the application of nonlinear dynamical systems theories and methodologies in his work on mesoscopic brain dynamics.Sadly, mainstream psychology and psychiatry still cling to linear correlation based data analysis techniques, which threaten to subvert the process of experimentation and theory building. In order to progress, it is necessary to develop tools capable of managing the stochastic complexity of complex biopsychosocial systems, which includes multilevel feedback relationships, nonlinear interactions, chaotic dynamics and adaptability. In addition, however, these systems exhibit intrinsic randomness, non-Gaussian probability distributions, non-stationarity, contextuality, and non-Kolmogorov probabilities, as well as the absence of mean and/or variance and conditional probabilities. These properties and their implications for statistical analysis are discussed. An alternative approach, the Process Algebra approach, is described. It is a generative model, capable of generating non-Kolmogorov probabilities. It has proven useful in addressing fundamental problems in quantum mechanics and in the modeling of developing psychosocial systems.

  4. Gd (III) chelates adsorbed on TiO2 nanoparticles - promising MRI contrast agent

    International Nuclear Information System (INIS)

    Rehor, Ivan; Lukes, Ivan; Peters, Joop A.; Jirak, Daniel

    2009-01-01

    Full text: The project deals with a new contrast agent (CA) for magnetic resonance imaging (MRI). The CA consists of two main parts - diamagnetic core (TiO 2 nanoparticle) and Gd (III) chelates grafted on its surface. The presence of the nanoparticle core is responsible for significant increase of r1 millimolar relaxivity (which corresponds to the efficiency of the CA) due to the slowing down the rotation of the complex in solution. It also affects the biodistribution characteristics of the CA - the ability to penetrate through cell membranes is well known for nanoparticles, making them useful for cell labeling. The structure of the chelate is derived from DOTA ligand, whose Gd (III) complexes are commercially used as MRI CA in human medicine. The connection of the complex to the surface is realized via penylphosphonate, which is attached to the pendant arm of the ligand. Strong interaction of the phosphonate with the TiO 2 surface results in the full surface coverage. The complexation and MRI properties of Gd chelate were studied and exhibit analogy to the complexes of DOTA, The millimolar relaxivity (r1) of the Gd (III) complex significantly increases upon adsorption on the TiO 2 nanoparticles. PVA was added to the colloidal solutions of CA to stabilize them under biological conditions and such stabilized CA was utilized for MRI visualization of rat pancreatic islets (P1). The labeled islets were detected on MR images as hyperintense area and therefore our CA seems to be promising material for cellular MRI

  5. Searching for new aluminium chelating agents: a family of hydroxypyrone ligands.

    Science.gov (United States)

    Toso, Leonardo; Crisponi, Guido; Nurchi, Valeria M; Crespo-Alonso, Miriam; Lachowicz, Joanna I; Mansoori, Delara; Arca, Massimiliano; Santos, M Amélia; Marques, Sérgio M; Gano, Lurdes; Niclós-Gutíerrez, Juan; González-Pérez, Josefa M; Domínguez-Martín, Alicia; Choquesillo-Lazarte, Duane; Szewczuk, Zbigniew

    2014-01-01

    Attention is devoted to the role of chelating agents in the treatment of aluminium related diseases. In fact, in spite of the efforts that have drastically reduced the occurrence of aluminium dialysis diseases, they so far constitute a cause of great medical concern. The use of chelating agents for iron and aluminium in different clinical applications has found increasing attention in the last thirty years. With the aim of designing new chelators, we synthesized a series of kojic acid derivatives containing two kojic units joined by different linkers. A huge advantage of these molecules is that they are cheap and easy to produce. Previous works on complex formation equilibria of a first group of these ligands with iron and aluminium highlighted extremely good pMe values and gave evidence of the ability to scavenge iron from inside cells. On these bases a second set of bis-kojic ligands, whose linkers between the kojic chelating moieties are differentiated both in terms of type and size, has been designed, synthesized and characterized. The aluminium(III) complex formation equilibria studied by potentiometry, electrospray ionization mass spectroscopy (ESI-MS), quantum-mechanical calculations and (1)H NMR spectroscopy are here described and discussed, and the structural characterization of one of these new ligands is presented. The in vivo studies show that these new bis-kojic derivatives induce faster clearance from main organs as compared with the monomeric analog. © 2013.

  6. Thermodynamic properties of actinide complexes. IV. Thorium(IV)- and uranyl(VI)-malonate systems

    Energy Technology Data Exchange (ETDEWEB)

    Di Bernardo, P; Di Napoli, V; Cassol, A; Magon, L [Consiglio Nazionale delle Ricerche, Padua (Italy). Lab. di Chimica e Tecnologia dei Radioelementi

    1977-01-01

    The stability constants and the enthalpies of formation of thorium(IV)- and uranyl(VI)-malonate complexes have been determined by potentiometric and calorimetric titrations in 1.00 M solutions of Na(ClO/sub 4/) at 25/sup 0/C. All complexes formed are found to be stabilized by a large entropy gain. The values for the stability constants agree with an ionic bonding model. The malonate behaves as a bidentate ligand forming only chelate complexes.

  7. Uncertainty and validation. Effect of model complexity on uncertainty estimates

    Energy Technology Data Exchange (ETDEWEB)

    Elert, M. [Kemakta Konsult AB, Stockholm (Sweden)] [ed.

    1996-09-01

    In the Model Complexity subgroup of BIOMOVS II, models of varying complexity have been applied to the problem of downward transport of radionuclides in soils. A scenario describing a case of surface contamination of a pasture soil was defined. Three different radionuclides with different environmental behavior and radioactive half-lives were considered: Cs-137, Sr-90 and I-129. The intention was to give a detailed specification of the parameters required by different kinds of model, together with reasonable values for the parameter uncertainty. A total of seven modelling teams participated in the study using 13 different models. Four of the modelling groups performed uncertainty calculations using nine different modelling approaches. The models used range in complexity from analytical solutions of a 2-box model using annual average data to numerical models coupling hydrology and transport using data varying on a daily basis. The complex models needed to consider all aspects of radionuclide transport in a soil with a variable hydrology are often impractical to use in safety assessments. Instead simpler models, often box models, are preferred. The comparison of predictions made with the complex models and the simple models for this scenario show that the predictions in many cases are very similar, e g in the predictions of the evolution of the root zone concentration. However, in other cases differences of many orders of magnitude can appear. One example is the prediction of the flux to the groundwater of radionuclides being transported through the soil column. Some issues that have come to focus in this study: There are large differences in the predicted soil hydrology and as a consequence also in the radionuclide transport, which suggests that there are large uncertainties in the calculation of effective precipitation and evapotranspiration. The approach used for modelling the water transport in the root zone has an impact on the predictions of the decline in root

  8. DFT study of the interaction between DOTA chelator and competitive alkali metal ions.

    Science.gov (United States)

    Frimpong, E; Skelton, A A; Honarparvar, B

    2017-09-01

    1, 4, 7, 10-tetraazacyclododecane-1, 4, 7, 10-tetracetic acid (DOTA) is an important chelator for radiolabeling of pharmaceuticals. The ability of alkali metals found in the body to complex with DOTA and compete with radio metal ions can alter the radiolabeling process. Non-covalent interactions between DOTA complexed with alkali metals Li + , Na + , K + and Rb + , are investigated with density functional theory using B3LYP and ωB97XD functionals. Conformational possibilities of DOTA were explored with a varying number of carboxylic pendant arms of DOTA in close proximity to the ions. It is found that the case in which four arms of DOTA are interacting with ions is more stable than other conformations. The objective of this study is to explore the electronic structure properties upon complexation of alkali metals Li + Na + , K + and Rb + with a DOTA chelator. Interaction energies, relaxation energies, entropies, Gibbs free energies and enthalpies show that the stability of DOTA, complexed with alkali metals decreases down the group of the periodic table. Implicit water solvation affects the complexation of DOTA-ions leading to decreases in the stability of the complexes. NBO analysis through the natural population charges and the second order perturbation theory, revealed a charge transfer between DOTA and alkali metals. Conceptual DFT-based properties such as HOMO/LUMO energies, ΔE HOMO-LUMO and chemical hardness and softness indicated a decrease in the chemical stability of DOTA-alkali metal complexes down the alkali metal series. This study serves as a guide to researchers in the field of organometallic chelators, particularly, radiopharmaceuticals in finding the efficient optimal match between chelators and various metal ions. Copyright © 2017 Elsevier Inc. All rights reserved.

  9. Chelation technology: a promising green approach for resource management and waste minimization.

    Science.gov (United States)

    Chauhan, Garima; Pant, K K; Nigam, K D P

    2015-01-01

    Green chemical engineering recognises the concept of developing innovative environmentally benign technologies to protect human health and ecosystems. In order to explore this concept for minimizing industrial waste and for reducing the environmental impact of hazardous chemicals, new greener approaches need to be adopted for the extraction of heavy metals from industrial waste. In this review, a range of conventional processes and new green approaches employed for metal extraction are discussed in brief. Chelation technology, a modern research trend, has shown its potential to develop sustainable technology for metal extraction from various metal-contaminated sites. However, the interaction mechanism of ligands with metals and the ecotoxicological risk associated with the increased bioavailability of heavy metals due to the formation of metal-chelant complexes is still not sufficiently explicated in the literature. Therefore, a need was felt to provide a comprehensive state-of-the-art review of all aspects associated with chelation technology to promote this process as a green chemical engineering approach. This article elucidates the mechanism and thermodynamics associated with metal-ligand complexation in order to have a better understanding of the metal extraction process. The effects of various process parameters on the formation and stability of complexes have been elaborately discussed with respect to optimizing the chelation efficiency. The non-biodegradable attribute of ligands is another important aspect which is currently of concern. Therefore, biotechnological approaches and computational tools have been assessed in this review to illustrate the possibility of ligand degradation, which will help the readers to look for new environmentally safe mobilizing agents. In addition, emerging trends and opportunities in the field of chelation technology have been summarized and the diverse applicability of chelation technology in metal extraction from

  10. Rethinking the Psychogenic Model of Complex Regional Pain Syndrome: Somatoform Disorders and Complex Regional Pain Syndrome

    Science.gov (United States)

    Hill, Renee J.; Chopra, Pradeep; Richardi, Toni

    2012-01-01

    Abstract Explaining the etiology of Complex Regional Pain Syndrome (CRPS) from the psychogenic model is exceedingly unsophisticated, because neurocognitive deficits, neuroanatomical abnormalities, and distortions in cognitive mapping are features of CRPS pathology. More importantly, many people who have developed CRPS have no history of mental illness. The psychogenic model offers comfort to physicians and mental health practitioners (MHPs) who have difficulty understanding pain maintained by newly uncovered neuro inflammatory processes. With increased education about CRPS through a biopsychosocial perspective, both physicians and MHPs can better diagnose, treat, and manage CRPS symptomatology. PMID:24223338

  11. ASYMMETRIC PRICE TRANSMISSION MODELING: THE IMPORTANCE OF MODEL COMPLEXITY AND THE PERFORMANCE OF THE SELECTION CRITERIA

    Directory of Open Access Journals (Sweden)

    Henry de-Graft Acquah

    2013-01-01

    Full Text Available Information Criteria provides an attractive basis for selecting the best model from a set of competing asymmetric price transmission models or theories. However, little is understood about the sensitivity of the model selection methods to model complexity. This study therefore fits competing asymmetric price transmission models that differ in complexity to simulated data and evaluates the ability of the model selection methods to recover the true model. The results of Monte Carlo experimentation suggest that in general BIC, CAIC and DIC were superior to AIC when the true data generating process was the standard error correction model, whereas AIC was more successful when the true model was the complex error correction model. It is also shown that the model selection methods performed better in large samples for a complex asymmetric data generating process than with a standard asymmetric data generating process. Except for complex models, AIC's performance did not make substantial gains in recovery rates as sample size increased. The research findings demonstrate the influence of model complexity in asymmetric price transmission model comparison and selection.

  12. Higher genus correlators for the complex matrix model

    International Nuclear Information System (INIS)

    Ambjorn, J.; Kristhansen, C.F.; Makeenko, Y.M.

    1992-01-01

    In this paper, the authors describe an iterative scheme which allows us to calculate any multi-loop correlator for the complex matrix model to any genus using only the first in the chain of loop equations. The method works for a completely general potential and the results contain no explicit reference to the couplings. The genus g contribution to the m-loop correlator depends on a finite number of parameters, namely at most 4g - 2 + m. The authors find the generating functional explicitly up to genus three. The authors show as well that the model is equivalent to an external field problem for the complex matrix model with a logarithmic potential

  13. Reduced Complexity Volterra Models for Nonlinear System Identification

    Directory of Open Access Journals (Sweden)

    Hacıoğlu Rıfat

    2001-01-01

    Full Text Available A broad class of nonlinear systems and filters can be modeled by the Volterra series representation. However, its practical use in nonlinear system identification is sometimes limited due to the large number of parameters associated with the Volterra filter′s structure. The parametric complexity also complicates design procedures based upon such a model. This limitation for system identification is addressed in this paper using a Fixed Pole Expansion Technique (FPET within the Volterra model structure. The FPET approach employs orthonormal basis functions derived from fixed (real or complex pole locations to expand the Volterra kernels and reduce the number of estimated parameters. That the performance of FPET can considerably reduce the number of estimated parameters is demonstrated by a digital satellite channel example in which we use the proposed method to identify the channel dynamics. Furthermore, a gradient-descent procedure that adaptively selects the pole locations in the FPET structure is developed in the paper.

  14. Deciphering the complexity of acute inflammation using mathematical models.

    Science.gov (United States)

    Vodovotz, Yoram

    2006-01-01

    Various stresses elicit an acute, complex inflammatory response, leading to healing but sometimes also to organ dysfunction and death. We constructed both equation-based models (EBM) and agent-based models (ABM) of various degrees of granularity--which encompass the dynamics of relevant cells, cytokines, and the resulting global tissue dysfunction--in order to begin to unravel these inflammatory interactions. The EBMs describe and predict various features of septic shock and trauma/hemorrhage (including the response to anthrax, preconditioning phenomena, and irreversible hemorrhage) and were used to simulate anti-inflammatory strategies in clinical trials. The ABMs that describe the interrelationship between inflammation and wound healing yielded insights into intestinal healing in necrotizing enterocolitis, vocal fold healing during phonotrauma, and skin healing in the setting of diabetic foot ulcers. Modeling may help in understanding the complex interactions among the components of inflammation and response to stress, and therefore aid in the development of novel therapies and diagnostics.

  15. Nonlinear model of epidemic spreading in a complex social network.

    Science.gov (United States)

    Kosiński, Robert A; Grabowski, A

    2007-10-01

    The epidemic spreading in a human society is a complex process, which can be described on the basis of a nonlinear mathematical model. In such an approach the complex and hierarchical structure of social network (which has implications for the spreading of pathogens and can be treated as a complex network), can be taken into account. In our model each individual has one of the four permitted states: susceptible, infected, infective, unsusceptible or dead. This refers to the SEIR model used in epidemiology. The state of an individual changes in time, depending on the previous state and the interactions with other individuals. The description of the interpersonal contacts is based on the experimental observations of the social relations in the community. It includes spatial localization of the individuals and hierarchical structure of interpersonal interactions. Numerical simulations were performed for different types of epidemics, giving the progress of a spreading process and typical relationships (e.g. range of epidemic in time, the epidemic curve). The spreading process has a complex and spatially chaotic character. The time dependence of the number of infective individuals shows the nonlinear character of the spreading process. We investigate the influence of the preventive vaccinations on the spreading process. In particular, for a critical value of preventively vaccinated individuals the percolation threshold is observed and the epidemic is suppressed.

  16. Elastic Network Model of a Nuclear Transport Complex

    Science.gov (United States)

    Ryan, Patrick; Liu, Wing K.; Lee, Dockjin; Seo, Sangjae; Kim, Young-Jin; Kim, Moon K.

    2010-05-01

    The structure of Kap95p was obtained from the Protein Data Bank (www.pdb.org) and analyzed RanGTP plays an important role in both nuclear protein import and export cycles. In the nucleus, RanGTP releases macromolecular cargoes from importins and conversely facilitates cargo binding to exportins. Although the crystal structure of the nuclear import complex formed by importin Kap95p and RanGTP was recently identified, its molecular mechanism still remains unclear. To understand the relationship between structure and function of a nuclear transport complex, a structure-based mechanical model of Kap95p:RanGTP complex is introduced. In this model, a protein structure is simply modeled as an elastic network in which a set of coarse-grained point masses are connected by linear springs representing biochemical interactions at atomic level. Harmonic normal mode analysis (NMA) and anharmonic elastic network interpolation (ENI) are performed to predict the modes of vibrations and a feasible pathway between locked and unlocked conformations of Kap95p, respectively. Simulation results imply that the binding of RanGTP to Kap95p induces the release of the cargo in the nucleus as well as prevents any new cargo from attaching to the Kap95p:RanGTP complex.

  17. Entropy, complexity, and Markov diagrams for random walk cancer models.

    Science.gov (United States)

    Newton, Paul K; Mason, Jeremy; Hurt, Brian; Bethel, Kelly; Bazhenova, Lyudmila; Nieva, Jorge; Kuhn, Peter

    2014-12-19

    The notion of entropy is used to compare the complexity associated with 12 common cancers based on metastatic tumor distribution autopsy data. We characterize power-law distributions, entropy, and Kullback-Liebler divergence associated with each primary cancer as compared with data for all cancer types aggregated. We then correlate entropy values with other measures of complexity associated with Markov chain dynamical systems models of progression. The Markov transition matrix associated with each cancer is associated with a directed graph model where nodes are anatomical locations where a metastatic tumor could develop, and edge weightings are transition probabilities of progression from site to site. The steady-state distribution corresponds to the autopsy data distribution. Entropy correlates well with the overall complexity of the reduced directed graph structure for each cancer and with a measure of systemic interconnectedness of the graph, called graph conductance. The models suggest that grouping cancers according to their entropy values, with skin, breast, kidney, and lung cancers being prototypical high entropy cancers, stomach, uterine, pancreatic and ovarian being mid-level entropy cancers, and colorectal, cervical, bladder, and prostate cancers being prototypical low entropy cancers, provides a potentially useful framework for viewing metastatic cancer in terms of predictability, complexity, and metastatic potential.

  18. BlenX-based compositional modeling of complex reaction mechanisms

    Directory of Open Access Journals (Sweden)

    Judit Zámborszky

    2010-02-01

    Full Text Available Molecular interactions are wired in a fascinating way resulting in complex behavior of biological systems. Theoretical modeling provides a useful framework for understanding the dynamics and the function of such networks. The complexity of the biological networks calls for conceptual tools that manage the combinatorial explosion of the set of possible interactions. A suitable conceptual tool to attack complexity is compositionality, already successfully used in the process algebra field to model computer systems. We rely on the BlenX programming language, originated by the beta-binders process calculus, to specify and simulate high-level descriptions of biological circuits. The Gillespie's stochastic framework of BlenX requires the decomposition of phenomenological functions into basic elementary reactions. Systematic unpacking of complex reaction mechanisms into BlenX templates is shown in this study. The estimation/derivation of missing parameters and the challenges emerging from compositional model building in stochastic process algebras are discussed. A biological example on circadian clock is presented as a case study of BlenX compositionality.

  19. 1: Mass asymmetric fission barriers for 98Mo; 2: Synthesis and characterization of actinide-specific chelating

    International Nuclear Information System (INIS)

    Veeck, A.C.; Lawrence Livermore National Lab., CA; Lawrence Berkeley National Lab., CA

    1996-08-01

    Excitation functions have been measured for complex fragment emission from the compound nucleus 98 Mo, produced by the reaction of 86 Kr with 12 C. Mass asymmetric fission barriers have been obtained by fitting the excitation functions with a transition state formalism. The extracted barriers are ∼ 5.7 MeV higher, on average, than the calculations of the Rotating Finite Range Model (RFRM). These data clearly show an isospin dependence of the conditional barriers when compared with the extracted barriers from 90 Mo and 94 Mo. Eleven different liquid/liquid extractants were synthesized based upon the chelating moieties 3,2-HOPO and 3,4-HOPO; additionally, two liquid/liquid extractants based upon the 1,2-HOPO chelating moiety were obtained for extraction studies. The Pu(IV) extractions, quite surprisingly, yielded results that were very different from the Fe(III) extractions. The first trend remained the same: the 1,2-HOPOs were the best extractants, followed closely by the 3,2-HOPOs, followed by the 3,4-HOPOs; but in these Pu(IV) extractions the 3,4-HOPOs performed much better than in the Fe(III) extractions. 129 refs

  20. 1: Mass asymmetric fission barriers for {sup 98}Mo; 2: Synthesis and characterization of actinide-specific chelating agents

    Energy Technology Data Exchange (ETDEWEB)

    Veeck, A.C. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Livermore National Lab., CA (United States). Glenn T. Seaborg Inst. for Transactinium Science]|[Lawrence Berkeley National Lab., CA (United States). Nuclear Science Div.

    1996-08-01

    Excitation functions have been measured for complex fragment emission from the compound nucleus {sup 98}Mo, produced by the reaction of {sup 86}Kr with {sup 12}C. Mass asymmetric fission barriers have been obtained by fitting the excitation functions with a transition state formalism. The extracted barriers are {approximately} 5.7 MeV higher, on average, than the calculations of the Rotating Finite Range Model (RFRM). These data clearly show an isospin dependence of the conditional barriers when compared with the extracted barriers from {sup 90}Mo and {sup 94}Mo. Eleven different liquid/liquid extractants were synthesized based upon the chelating moieties 3,2-HOPO and 3,4-HOPO; additionally, two liquid/liquid extractants based upon the 1,2-HOPO chelating moiety were obtained for extraction studies. The Pu(IV) extractions, quite surprisingly, yielded results that were very different from the Fe(III) extractions. The first trend remained the same: the 1,2-HOPOs were the best extractants, followed closely by the 3,2-HOPOs, followed by the 3,4-HOPOs; but in these Pu(IV) extractions the 3,4-HOPOs performed much better than in the Fe(III) extractions. 129 refs.

  1. Antioxidant and mercury chelating activity of Psidium guajava var. pomifera L. leaves hydroalcoholic extract.

    Science.gov (United States)

    Pinho, Antonio Ivanildo; Oliveira, Cláudia Sirlene; Lovato, Fabricio Luís; Waczuk, Emily Pansera; Piccoli, Bruna Candia; Boligon, Aline Augusti; Leite, Nadghia Figueredo; Coutinho, Henrique Douglas Melo; Posser, Thais; Da Rocha, João Batista Teixeira; Franco, Jeferson Luis

    2017-01-01

    Mercury (Hg) is widely distributed in the environment and is known to produce several adverse effects in organisms. The aim of the present study was to examine the in vitro antioxidant activity and Hg chelating ability of the hydroalcoholic extract of Psidium guajava leaves (HEPG). In addition, the potential protective effects of HEPG against Hg(II) were evaluated using a yeast model (Saccharomyces cerevisiae). HEPG was found to exert significant antioxidant activity in 2,2-diphenyl-1-picrylhydrazyl scavenger and inhibition of lipid peroxidation induced by Fe(II) assays in a concentration-dependent manner. The extract also exhibited significant Hg(II) chelating activity. In yeast, Hg(II) induced a significant decrease in cell viability. In contrast, HEPG partially prevented the fall in cell viability induced by Hg(II). In conclusion, HEPG exhibited protective effects against Hg(II)-mediated toxicity, which may be related to both antioxidant and Hg(II)-chelating activities.

  2. Multiscale modeling of complex materials phenomenological, theoretical and computational aspects

    CERN Document Server

    Trovalusci, Patrizia

    2014-01-01

    The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

  3. Lanthanide-binding peptides with two pendant aminodiacetate arms: impact of the sequence on chelation.

    Science.gov (United States)

    Niedźwiecka, Agnieszka; Cisnetti, Federico; Lebrun, Colette; Gateau, Christelle; Delangle, Pascale

    2012-03-21

    Lanthanide complexes with a series of hexapeptides-incorporating two unnatural chelating amino acids with aminodiacetate groups, Ada(1) and Ada(2)-have been examined in terms of their speciation, structure, stability and luminescence properties. Whereas Ada(2) acts as a tridentate donor in all cases, Ada(1) may act as a tetradentate donor thanks to the coordination of the amide carbonyl function assisted by the formation of a six-membered chelate ring. The position of the Ada(1) residue in the sequence is demonstrated to be critical for the lanthanide complex speciation and structure. Ada(1) promotes the coordination of the backbone amide function to afford a highly dehydrated Ln complex and an S-shape structure of the peptide backbone, only when found in position 2.

  4. 3,4,5-trihydroxybenzoic acid as chelating agent

    International Nuclear Information System (INIS)

    Agrawal, M.D.; Bhandari, C.S.; Dixit, M.K.; Sogani, N.C.

    1976-01-01

    Stability constants of praseodymium chelates of 3,4,5-trihydroxy sodium benzoate are determined by using Bjerrum-Calvin pH titration techniques at constant ionic strength 0.1M-sodium perchlorate and at 28+-0.1 0 C. Values calculated by different methods are in good agreement. The study reveals that during complexation only one proton of the ligand molecule is replaced by the metal and oxygen of adjacent phenolic group acts as a coordinating atom. IR and NMR spectral studies of the ligand reveal that one of the OH groups (in meta position to carboxylic group) remains free while two other phenolic groups are involved in intramolecular hydrogen bonding. One water molecule is found attached in crystalline gallic acid. (author)

  5. Chelation and stabilization of berkelium in oxidation state +IV

    Science.gov (United States)

    Deblonde, Gauthier J.-P.; Sturzbecher-Hoehne, Manuel; Rupert, Peter B.; An, Dahlia D.; Illy, Marie-Claire; Ralston, Corie Y.; Brabec, Jiri; de Jong, Wibe A.; Strong, Roland K.; Abergel, Rebecca J.

    2017-09-01

    Berkelium (Bk) has been predicted to be the only transplutonium element able to exhibit both +III and +IV oxidation states in solution, but evidence of a stable oxidized Bk chelate has so far remained elusive. Here we describe the stabilization of the heaviest 4+ ion of the periodic table, under mild aqueous conditions, using a siderophore derivative. The resulting Bk(IV) complex exhibits luminescence via sensitization through an intramolecular antenna effect. This neutral Bk(IV) coordination compound is not sequestered by the protein siderocalin—a mammalian metal transporter—in contrast to the negatively charged species obtained with neighbouring trivalent actinides americium, curium and californium (Cf). The corresponding Cf(III)-ligand-protein ternary adduct was characterized by X-ray diffraction analysis. Combined with theoretical predictions, these data add significant insight to the field of transplutonium chemistry, and may lead to innovative Bk separation and purification processes.

  6. Building Better Ecological Machines: Complexity Theory and Alternative Economic Models

    Directory of Open Access Journals (Sweden)

    Jess Bier

    2016-12-01

    Full Text Available Computer models of the economy are regularly used to predict economic phenomena and set financial policy. However, the conventional macroeconomic models are currently being reimagined after they failed to foresee the current economic crisis, the outlines of which began to be understood only in 2007-2008. In this article we analyze the most prominent of this reimagining: Agent-Based models (ABMs. ABMs are an influential alternative to standard economic models, and they are one focus of complexity theory, a discipline that is a more open successor to the conventional chaos and fractal modeling of the 1990s. The modelers who create ABMs claim that their models depict markets as ecologies, and that they are more responsive than conventional models that depict markets as machines. We challenge this presentation, arguing instead that recent modeling efforts amount to the creation of models as ecological machines. Our paper aims to contribute to an understanding of the organizing metaphors of macroeconomic models, which we argue is relevant conceptually and politically, e.g., when models are used for regulatory purposes.

  7. Modelling and simulation of gas explosions in complex geometries

    Energy Technology Data Exchange (ETDEWEB)

    Saeter, Olav

    1998-12-31

    This thesis presents a three-dimensional Computational Fluid Dynamics (CFD) code (EXSIM94) for modelling and simulation of gas explosions in complex geometries. It gives the theory and validates the following sub-models : (1) the flow resistance and turbulence generation model for densely packed regions, (2) the flow resistance and turbulence generation model for single objects, and (3) the quasi-laminar combustion model. It is found that a simple model for flow resistance and turbulence generation in densely packed beds is able to reproduce the medium and large scale MERGE explosion experiments of the Commission of European Communities (CEC) within a band of factor 2. The model for a single representation is found to predict explosion pressure in better agreement with the experiments with a modified k-{epsilon} model. This modification also gives a slightly improved grid independence for realistic gas explosion approaches. One laminar model is found unsuitable for gas explosion modelling because of strong grid dependence. Another laminar model is found to be relatively grid independent and to work well in harmony with the turbulent combustion model. The code is validated against 40 realistic gas explosion experiments. It is relatively grid independent in predicting explosion pressure in different offshore geometries. It can predict the influence of ignition point location, vent arrangements, different geometries, scaling effects and gas reactivity. The validation study concludes with statistical and uncertainty analyses of the code performance. 98 refs., 96 figs, 12 tabs.

  8. Parametric Linear Hybrid Automata for Complex Environmental Systems Modeling

    Directory of Open Access Journals (Sweden)

    Samar Hayat Khan Tareen

    2015-07-01

    Full Text Available Environmental systems, whether they be weather patterns or predator-prey relationships, are dependent on a number of different variables, each directly or indirectly affecting the system at large. Since not all of these factors are known, these systems take on non-linear dynamics, making it difficult to accurately predict meaningful behavioral trends far into the future. However, such dynamics do not warrant complete ignorance of different efforts to understand and model close approximations of these systems. Towards this end, we have applied a logical modeling approach to model and analyze the behavioral trends and systematic trajectories that these systems exhibit without delving into their quantification. This approach, formalized by René Thomas for discrete logical modeling of Biological Regulatory Networks (BRNs and further extended in our previous studies as parametric biological linear hybrid automata (Bio-LHA, has been previously employed for the analyses of different molecular regulatory interactions occurring across various cells and microbial species. As relationships between different interacting components of a system can be simplified as positive or negative influences, we can employ the Bio-LHA framework to represent different components of the environmental system as positive or negative feedbacks. In the present study, we highlight the benefits of hybrid (discrete/continuous modeling which lead to refinements among the fore-casted behaviors in order to find out which ones are actually possible. We have taken two case studies: an interaction of three microbial species in a freshwater pond, and a more complex atmospheric system, to show the applications of the Bio-LHA methodology for the timed hybrid modeling of environmental systems. Results show that the approach using the Bio-LHA is a viable method for behavioral modeling of complex environmental systems by finding timing constraints while keeping the complexity of the model

  9. Bridging Mechanistic and Phenomenological Models of Complex Biological Systems.

    Science.gov (United States)

    Transtrum, Mark K; Qiu, Peng

    2016-05-01

    The inherent complexity of biological systems gives rise to complicated mechanistic models with a large number of parameters. On the other hand, the collective behavior of these systems can often be characterized by a relatively small number of phenomenological parameters. We use the Manifold Boundary Approximation Method (MBAM) as a tool for deriving simple phenomenological models from complicated mechanistic models. The resulting models are not black boxes, but remain expressed in terms of the microscopic parameters. In this way, we explicitly connect the macroscopic and microscopic descriptions, characterize the equivalence class of distinct systems exhibiting the same range of collective behavior, and identify the combinations of components that function as tunable control knobs for the behavior. We demonstrate the procedure for adaptation behavior exhibited by the EGFR pathway. From a 48 parameter mechanistic model, the system can be effectively described by a single adaptation parameter τ characterizing the ratio of time scales for the initial response and recovery time of the system which can in turn be expressed as a combination of microscopic reaction rates, Michaelis-Menten constants, and biochemical concentrations. The situation is not unlike modeling in physics in which microscopically complex processes can often be renormalized into simple phenomenological models with only a few effective parameters. The proposed method additionally provides a mechanistic explanation for non-universal features of the behavior.

  10. Mathematical modelling of complex contagion on clustered networks

    Science.gov (United States)

    O'sullivan, David J.; O'Keeffe, Gary; Fennell, Peter; Gleeson, James

    2015-09-01

    The spreading of behavior, such as the adoption of a new innovation, is influenced bythe structure of social networks that interconnect the population. In the experiments of Centola (Science, 2010), adoption of new behavior was shown to spread further and faster across clustered-lattice networks than across corresponding random networks. This implies that the “complex contagion” effects of social reinforcement are important in such diffusion, in contrast to “simple” contagion models of disease-spread which predict that epidemics would grow more efficiently on random networks than on clustered networks. To accurately model complex contagion on clustered networks remains a challenge because the usual assumptions (e.g. of mean-field theory) regarding tree-like networks are invalidated by the presence of triangles in the network; the triangles are, however, crucial to the social reinforcement mechanism, which posits an increased probability of a person adopting behavior that has been adopted by two or more neighbors. In this paper we modify the analytical approach that was introduced by Hebert-Dufresne et al. (Phys. Rev. E, 2010), to study disease-spread on clustered networks. We show how the approximation method can be adapted to a complex contagion model, and confirm the accuracy of the method with numerical simulations. The analytical results of the model enable us to quantify the level of social reinforcement that is required to observe—as in Centola’s experiments—faster diffusion on clustered topologies than on random networks.

  11. Mathematical modelling of complex contagion on clustered networks

    Directory of Open Access Journals (Sweden)

    David J. P. O'Sullivan

    2015-09-01

    Full Text Available The spreading of behavior, such as the adoption of a new innovation, is influenced bythe structure of social networks that interconnect the population. In the experiments of Centola (Science, 2010, adoption of new behavior was shown to spread further and faster across clustered-lattice networks than across corresponding random networks. This implies that the complex contagion effects of social reinforcement are important in such diffusion, in contrast to simple contagion models of disease-spread which predict that epidemics would grow more efficiently on random networks than on clustered networks. To accurately model complex contagion on clustered networks remains a challenge because the usual assumptions (e.g. of mean-field theory regarding tree-like networks are invalidated by the presence of triangles in the network; the triangles are, however, crucial to the social reinforcement mechanism, which posits an increased probability of a person adopting behavior that has been adopted by two or more neighbors. In this paper we modify the analytical approach that was introduced by Hebert-Dufresne et al. (Phys. Rev. E, 2010, to study disease-spread on clustered networks. We show how the approximation method can be adapted to a complex contagion model, and confirm the accuracy of the method with numerical simulations. The analytical results of the model enable us to quantify the level of social reinforcement that is required to observe—as in Centola’s experiments—faster diffusion on clustered topologies than on random networks.

  12. Isolation and identification of calcium-chelating peptides from Pacific cod skin gelatin and their binding properties with calcium.

    Science.gov (United States)

    Wu, Wenfei; Li, Bafang; Hou, Hu; Zhang, Hongwei; Zhao, Xue

    2017-12-13

    A calcium-chelating peptide is considered to have the ability to improve calcium absorption. In this study, Pacific cod skin gelatin hydrolysates treated with trypsin for 120 min exhibited higher calcium-chelating activity. Sequential chromatography, involving hydroxyapatite affinity chromatography and reversed phase high performance liquid chromatography, was used for the purification of calcium-chelating peptides. Two novel peptides with the typical characteristics of collagen were sequenced as GDKGESGEAGER and GEKGEGGHR based on LC-HRMS/MS, which showed a high affinity to calcium. Calcium-peptide complexation was further characterized by ESI-MS (MS and MS/MS) and FTIR spectroscopy. The results showed that the complexation of the two peptides with calcium was conducted mainly at the ratio of 1 : 1. The amino terminal group and the peptide bond of the peptide backbone as well as the amino group of the lysine side chain and the carboxylate of the glutamate side chain were the possible calcium binding sites for the two peptides. Meanwhile, several amino acid side chain groups, including the hydroxyl (Ser) and carboxylate (Asp) of GDKGESGEAGER and the imine (His) of GEKGEGGHR, were crucial in the complexation. The arginine residue in GEKGEGGHR also participated in the calcium coordination. Additionally, several active fragments with calcium-chelating activity were obtained using MS/MS spectra, including GDKGESGEAGE, GEAGER, GEK, EKG and KGE. This study suggests that gelatin-derived peptides have the potential to be used as a calcium-chelating ingredient to combat calcium deficiency.

  13. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Erenburg, S.B. E-mail: simon@che.nsk.su; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N

    2000-06-21

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested.

  14. Spatial structure of transition metal complexes in solution determined by EXAFS spectroscopy

    International Nuclear Information System (INIS)

    Erenburg, S.B.; Bausk, N.V.; Zemskova, S.M.; Mazalov, L.N.

    2000-01-01

    CdK EXAFS, ZnK and CuK EXAFS and XANES spectra were measured for solutions of cadmium, zinc and copper dialkyldithiocarbamates in organic solvents with varying donating abilities: tributylphosphine, methylene chloride, benzene, dibutylsulfide, pyridine, dimethylsulfoxide and for some model compounds. The parameters of the local surroundings of the Cd, Zn and Cu atoms for complex forms in solutions were determined using EXAFS spectroscopy. Spatial structure models of the complex forms in a metal chelate - nonaqueous solvent system are suggested

  15. Positron emission tomography based analysis of long-circulating cross-linked triblock polymeric micelles in a U87MG mouse xenograft model and comparison of DOTA and CB-TE2A as chelators of copper-64.

    Science.gov (United States)

    Jensen, Andreas I; Binderup, Tina; Kumar EK, Pramod; Kjær, Andreas; Rasmussen, Palle H; Andresen, Thomas L

    2014-05-12

    Copolymers of ABC-type (PEG-PHEMA-PCMA) architecture were prepared by atom transfer radical polymerization and formulated as micelles with functionalizable primary alcohols in the shell-region (PHEMA-block) to which the metal-ion chelators DOTA or CB-TE2A were conjugated. Using this micelle system we compared the in vivo stabilities of DOTA and CB-TE2A as chelators of (64)Cu in micelle nanoparticles. The coumarin polymer (PCMA-block) micelle core was cross-linked by UV irradiation at 2 W/cm(2) for 30 min. The cross-linked micelles were labeled with (64)Cu at room temperature for 2 h (DOTA) or 80 °C for 3 h (CB-TE2A), giving labeling efficiencies of 60-76% (DOTA) and 40-47% (CB-TE2A). (64)Cu-micelles were injected into tumor-bearing mice (8 mg/kg) and PET/CT scans were carried out at 1, 22, and 46 h postinjection. The micelles showed good blood stability (T1/2: 20-26 h) and tumor uptake that was comparable with other nanoparticle systems. The DOTA micelles showed a biodistribution similar to the CB-TE2A micelles and the tumor uptake was comparable for both micelle types at 1 h (1.9% ID/g) and 22 h (3.9% ID/g) but diverged at 46 h with 3.6% ID/g (DOTA) and 4.9% ID/g (CB-TE2A). On the basis of our data, we conclude that cross-linked PEG-PHEMA-PCMA micelles have long circulating properties resulting in tumor accumulation and that DOTA and CB-TE2A (64)Cu-chelates show similar in vivo stability for the studied micelle system.

  16. The semiotics of control and modeling relations in complex systems.

    Science.gov (United States)

    Joslyn, C

    2001-01-01

    We provide a conceptual analysis of ideas and principles from the systems theory discourse which underlie Pattee's semantic or semiotic closure, which is itself foundational for a school of theoretical biology derived from systems theory and cybernetics, and is now being related to biological semiotics and explicated in the relational biological school of Rashevsky and Rosen. Atomic control systems and models are described as the canonical forms of semiotic organization, sharing measurement relations, but differing topologically in that control systems are circularly and models linearly related to their environments. Computation in control systems is introduced, motivating hierarchical decomposition, hybrid modeling and control systems, and anticipatory or model-based control. The semiotic relations in complex control systems are described in terms of relational constraints, and rules and laws are distinguished as contingent and necessary functional entailments, respectively. Finally, selection as a meta-level of constraint is introduced as the necessary condition for semantic relations in control systems and models.

  17. Predicting the future completing models of observed complex systems

    CERN Document Server

    Abarbanel, Henry

    2013-01-01

    Predicting the Future: Completing Models of Observed Complex Systems provides a general framework for the discussion of model building and validation across a broad spectrum of disciplines. This is accomplished through the development of an exact path integral for use in transferring information from observations to a model of the observed system. Through many illustrative examples drawn from models in neuroscience, fluid dynamics, geosciences, and nonlinear electrical circuits, the concepts are exemplified in detail. Practical numerical methods for approximate evaluations of the path integral are explored, and their use in designing experiments and determining a model's consistency with observations is investigated. Using highly instructive examples, the problems of data assimilation and the means to treat them are clearly illustrated. This book will be useful for students and practitioners of physics, neuroscience, regulatory networks, meteorology and climate science, network dynamics, fluid dynamics, and o...

  18. Is DTPA a good competing chelating agent for Th(IV) in human serum and suitable in targeted alpha therapy?

    Science.gov (United States)

    Le Du, Alicia; Sabatié-Gogova, Andrea; Morgenstern, Alfred; Montavon, Gilles

    2012-04-01

    The interaction between thorium and human serum components was studied using difference ultraviolet spectroscopy (DUS), ultrafiltration and high-pressure-anion exchange chromatography (HPAEC) with external inductively conducted plasma mass spectrometry (ICP-MS) analysis. Experimental data are compared with modelling results based on the law of mass action. Human serum transferrin (HSTF) interacts strongly with Th(IV), forming a ternary complex including two synergistic carbonate anions. This complex governs Th(IV) speciation under blood serum conditions. Considering the generally used Langmuir-type model, values of 10(33.5) and 10(32.5) were obtained for strong and weak sites, respectively. We showed that trace amounts of diethylene triamine pentaacetic acid (DTPA) cannot complex Th(IV) in the blood serum at equilibrium. Unexpectedly this effect is not related to the competition with HSTF but is due to the strong competition with major divalent metal ions for DTPA. However, Th-DTPA complex was shown to be stable for a few hours when it is formed before addition in the biological medium; this is related to the high kinetic stability of the complex. This makes DTPA a potential chelating agent for synthesis of (226)Th-labelled biomolecules for application in targeted alpha therapy. Copyright © 2011 Elsevier Inc. All rights reserved.

  19. An Ontology for Modeling Complex Inter-relational Organizations

    Science.gov (United States)

    Wautelet, Yves; Neysen, Nicolas; Kolp, Manuel

    This paper presents an ontology for organizational modeling through multiple complementary aspects. The primary goal of the ontology is to dispose of an adequate set of related concepts for studying complex organizations involved in a lot of relationships at the same time. In this paper, we define complex organizations as networked organizations involved in a market eco-system that are playing several roles simultaneously. In such a context, traditional approaches focus on the macro analytic level of transactions; this is supplemented here with a micro analytic study of the actors' rationale. At first, the paper overviews enterprise ontologies literature to position our proposal and exposes its contributions and limitations. The ontology is then brought to an advanced level of formalization: a meta-model in the form of a UML class diagram allows to overview the ontology concepts and their relationships which are formally defined. Finally, the paper presents the case study on which the ontology has been validated.

  20. A computational framework for modeling targets as complex adaptive systems

    Science.gov (United States)

    Santos, Eugene; Santos, Eunice E.; Korah, John; Murugappan, Vairavan; Subramanian, Suresh

    2017-05-01

    Modeling large military targets is a challenge as they can be complex systems encompassing myriad combinations of human, technological, and social elements that interact, leading to complex behaviors. Moreover, such targets have multiple components and structures, extending across multiple spatial and temporal scales, and are in a state of change, either in response to events in the environment or changes within the system. Complex adaptive system (CAS) theory can help in capturing the dynamism, interactions, and more importantly various emergent behaviors, displayed by the targets. However, a key stumbling block is incorporating information from various intelligence, surveillance and reconnaissance (ISR) sources, while dealing with the inherent uncertainty, incompleteness and time criticality of real world information. To overcome these challenges, we present a probabilistic reasoning network based framework called complex adaptive Bayesian Knowledge Base (caBKB). caBKB is a rigorous, overarching and axiomatic framework that models two key processes, namely information aggregation and information composition. While information aggregation deals with the union, merger and concatenation of information and takes into account issues such as source reliability and information inconsistencies, information composition focuses on combining information components where such components may have well defined operations. Since caBKBs can explicitly model the relationships between information pieces at various scales, it provides unique capabilities such as the ability to de-aggregate and de-compose information for detailed analysis. Using a scenario from the Network Centric Operations (NCO) domain, we will describe how our framework can be used for modeling targets with a focus on methodologies for quantifying NCO performance metrics.

  1. Fundamentals of complex networks models, structures and dynamics

    CERN Document Server

    Chen, Guanrong; Li, Xiang

    2014-01-01

    Complex networks such as the Internet, WWW, transportationnetworks, power grids, biological neural networks, and scientificcooperation networks of all kinds provide challenges for futuretechnological development. In particular, advanced societies havebecome dependent on large infrastructural networks to an extentbeyond our capability to plan (modeling) and to operate (control).The recent spate of collapses in power grids and ongoing virusattacks on the Internet illustrate the need for knowledge aboutmodeling, analysis of behaviors, optimized planning and performancecontrol in such networks. F

  2. Model Complexities of Shallow Networks Representing Highly Varying Functions

    Czech Academy of Sciences Publication Activity Database

    Kůrková, Věra; Sanguineti, M.

    2016-01-01

    Roč. 171, 1 January (2016), s. 598-604 ISSN 0925-2312 R&D Projects: GA MŠk(CZ) LD13002 Grant - others:grant for Visiting Professors(IT) GNAMPA-INdAM Institutional support: RVO:67985807 Keywords : shallow networks * model complexity * highly varying functions * Chernoff bound * perceptrons * Gaussian kernel units Subject RIV: IN - Informatics, Computer Science Impact factor: 3.317, year: 2016

  3. Thermodynamic stability and relaxation studies of small, triaza-macrocyclic Mn(II) chelates.

    Science.gov (United States)

    de Sá, Arsénio; Bonnet, Célia S; Geraldes, Carlos F G C; Tóth, Éva; Ferreira, Paula M T; André, João P

    2013-04-07

    Due to its favorable relaxometric properties, Mn(2+) is an appealing metal ion for magnetic resonance imaging (MRI) contrast agents. This paper reports the synthesis and characterization of three new triazadicarboxylate-type ligands and their Mn(2+) chelates (NODAHep, 1,4,7-triazacyclononane-1,4-diacetate-7-heptanil; NODABA, 1,4,7-triazacyclononane-1,4-diacetate-7-benzoic acid; and NODAHA, 1,4,7-triazacyclononane-1,4-diacetate-7-hexanoic acid). The protonation constants of the ligands and the stability constants of the chelates formed with Mn(2+) and the endogenous Zn(2+) ion have been determined by potentiometry. In overall, the thermodynamic stability of the chelates is lower than that of the corresponding NOTA analogues (NOTA = 1,4,7-triazacyclononane-1,4,7-triacetate), consistent with the decreased number of coordinating carboxylate groups. Variable temperature (1)H NMRD and (17)O NMR measurements have been performed on the paramagnetic chelates to provide information on the water exchange rates and the rotational dynamics. The values of the (17)O chemical shifts are consistent with the presence of one water molecule in the first coordination sphere of Mn(2+). The three complexes are in the slow to intermediate regime for the water exchange rate, and they all display relatively high rotational correlation times, which explain the relaxivity values between 4.7 and 5.8 mM(-1) s(-1) (20 MHz and 298 K). These relaxivities are higher than expected for Mn(2+) chelates of such size and comparable to those of small monohydrated Gd(3+) complexes. The amphiphilic [Mn(NODAHep)] forms micelles above 22 mM (its critical micellar concentration was determined by relaxometry and fluorescence), and interacts with HSA via its alkylic carbon chain providing a 60% relaxivity increase at 20 MHz due to a longer tumbling time.

  4. Complexity and agent-based modelling in urban research

    DEFF Research Database (Denmark)

    Fertner, Christian

    influence on the bigger system. Traditional scientific methods or theories often tried to simplify, not accounting complex relations of actors and decision-making. The introduction of computers in simulation made new approaches in modelling, as for example agent-based modelling (ABM), possible, dealing......Urbanisation processes are results of a broad variety of actors or actor groups and their behaviour and decisions based on different experiences, knowledge, resources, values etc. The decisions done are often on a micro/individual level but resulting in macro/collective behaviour. In urban research...

  5. Methodology and Results of Mathematical Modelling of Complex Technological Processes

    Science.gov (United States)

    Mokrova, Nataliya V.

    2018-03-01

    The methodology of system analysis allows us to draw a mathematical model of the complex technological process. The mathematical description of the plasma-chemical process was proposed. The importance the quenching rate and initial temperature decrease time was confirmed for producing the maximum amount of the target product. The results of numerical integration of the system of differential equations can be used to describe reagent concentrations, plasma jet rate and temperature in order to achieve optimal mode of hardening. Such models are applicable both for solving control problems and predicting future states of sophisticated technological systems.

  6. The complex sine-Gordon model on a half line

    International Nuclear Information System (INIS)

    Tzamtzis, Georgios

    2003-01-01

    In this thesis, we study the complex sine-Gordon model on a half line. The model in the bulk is an integrable (1+1) dimensional field theory which is U(1) gauge invariant and comprises a generalisation of the sine-Gordon theory. It accepts soliton and breather solutions. By introducing suitably selected boundary conditions we may consider the model on a half line. Through such conditions the model can be shown to remain integrable and various aspects of the boundary theory can be examined. The first chapter serves as a brief introduction to some basic concepts of integrability and soliton solutions. As an example of an integrable system with soliton solutions, the sine-Gordon model is presented both in the bulk and on a half line. These results will serve as a useful guide for the model at hand. The introduction finishes with a brief overview of the two methods that will be used on the fourth chapter in order to obtain the quantum spectrum of the boundary complex sine-Gordon model. In the second chapter the model is properly introduced along with a brief literature review. Different realisations of the model and their connexions are discussed. The vacuum of the theory is investigated. Soliton solutions are given and a discussion on the existence of breathers follows. Finally the collapse of breather solutions to single solitons is demonstrated and the chapter concludes with a different approach to the breather problem. In the third chapter, we construct the lowest conserved currents and through them we find suitable boundary conditions that allow for their conservation in the presence of a boundary. The boundary term is added to the Lagrangian and the vacuum is reexamined in the half line case. The reflection process of solitons from the boundary is studied and the time-delay is calculated. Finally we address the existence of boundary-bound states. In the fourth chapter we study the quantum complex sine-Gordon model. We begin with a brief overview of the theory in

  7. Controlling lipid oxidation via a biomimetic iron chelating active packaging material.

    Science.gov (United States)

    Tian, Fang; Decker, Eric A; Goddard, Julie M

    2013-12-18

    Previously, a siderophore-mimetic metal chelating active packaging film was developed by grafting poly(hydroxamic acid) (PHA) from the surface of polypropylene (PP) films. The objective of the current work was to demonstrate the potential applicability of this PP-g-PHA film to control iron-promoted lipid oxidation in food emulsions. The iron chelating activity of this film was investigated, and the surface chemistry and color intensity of films were also analyzed after iron chelation. In comparison to the iron chelating activity in the free Fe(3+) solution, the PP-g-PHA film retained approximately 50 and 30% of its activity in nitrilotriacetic acid (NTA)/Fe(3+) and citric acid/Fe(3+) solutions, respectively (pH 5.0), indicating a strong chelating strength for iron. The ability of PP-g-PHA films to control lipid oxidation was demonstrated in a model emulsion system (pH 3.0). PP-g-PHA films performed even better than ethylenediaminetetraacetic acid (EDTA) in preventing the formation of volatile oxidation products. The particle size and ζ potential results of emulsions indicated that PP-g-PHA films had no adverse effects on the stability of the emulsion system. Attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) analysis suggested a non-migratory nature of the PP-g-PHA film surface. These results suggest that such biomimetic, non-migratory metal chelating active packaging films have commercial potential in protecting foods against iron-promoted lipid oxidation.

  8. Ruthenium complexes of chelating amido-functionalized N ...

    Indian Academy of Sciences (India)

    tric transfer hydrogenation reactions,5 metathesis,6 olefin epoxidation reactions,7 hydroformylation reac- tions,8 electrooxidation reactions,9 facial cycloaddition of azides with terminal alkynes regioselectively10 etc. to name a few. The phenomenal success of the N-heterocyclic car- benes in homogeneous catalysis, has ...

  9. Extending a configuration model to find communities in complex networks

    International Nuclear Information System (INIS)

    Jin, Di; Hu, Qinghua; He, Dongxiao; Yang, Bo; Baquero, Carlos

    2013-01-01

    Discovery of communities in complex networks is a fundamental data analysis task in various domains. Generative models are a promising class of techniques for identifying modular properties from networks, which has been actively discussed recently. However, most of them cannot preserve the degree sequence of networks, which will distort the community detection results. Rather than using a blockmodel as most current works do, here we generalize a configuration model, namely, a null model of modularity, to solve this problem. Towards decomposing and combining sub-graphs according to the soft community memberships, our model incorporates the ability to describe community structures, something the original model does not have. Also, it has the property, as with the original model, that it fixes the expected degree sequence to be the same as that of the observed network. We combine both the community property and degree sequence preserving into a single unified model, which gives better community results compared with other models. Thereafter, we learn the model using a technique of nonnegative matrix factorization and determine the number of communities by applying consensus clustering. We test this approach both on synthetic benchmarks and on real-world networks, and compare it with two similar methods. The experimental results demonstrate the superior performance of our method over competing methods in detecting both disjoint and overlapping communities. (paper)

  10. Isolation and characterization of iron chelators from turmeric (Curcuma longa): selective metal binding by curcuminoids.

    Science.gov (United States)

    Messner, Donald J; Surrago, Christine; Fiordalisi, Celia; Chung, Wing Yin; Kowdley, Kris V

    2017-10-01

    Iron overload disorders may be treated by chelation therapy. This study describes a novel method for isolating iron chelators from complex mixtures including plant extracts. We demonstrate the one-step isolation of curcuminoids from turmeric, the medicinal food spice derived from Curcuma longa. The method uses iron-nitrilotriacetic acid (NTA)-agarose, to which curcumin binds rapidly, specifically, and reversibly. Curcumin, demethoxycurcumin, and bisdemethoxycurcumin each bound iron-NTA-agarose with comparable affinities and a stoichiometry near 1. Analyses of binding efficiencies and purity demonstrated that curcuminoids comprise the primary iron binding compounds recovered from a crude turmeric extract. Competition of curcuminoid binding to the iron resin was used to characterize the metal binding site on curcumin and to detect iron binding by added chelators. Curcumin-Iron-NTA-agarose binding was inhibited by other metals with relative potency: (>90% inhibition) Cu 2+  ~ Al 3+  > Zn 2+  ≥ Ca 2+  ~ Mg 2+  ~ Mn 2+ (80% by addition of iron to the media; uptake was completely restored by desferoxamine. Ranking of metals by relative potencies for blocking curcumin uptake agreed with their relative potencies in blocking curcumin binding to iron-NTA-agarose. We conclude that curcumin can selectively bind toxic metals including iron in a physiological setting, and propose inhibition of curcumin binding to iron-NTA-agarose for iron chelator screening.

  11. Production of chelating agents by Pseudomonas aeruginosa grown in the presence of thorium and uranium

    International Nuclear Information System (INIS)

    Premuzic, E.T.; Lin, M.; Francis, A.J.; Schubert, J.

    1986-01-01

    Chelating agents produced by microorganisms enhance the dissolution of iron increasing the mobility and bioavailability of the metal. Since some similarities exist in the biological behavior of ferric, thorium and uranyl ions, microorganisms resistant to these metals and which grow in their presence may produce sequestering agents of Th and U, and other metals in a manner similar to the complexation of iron by siderophores. The ability of P. aeruginosa to elaborate sequestering agents in medium containing thorium or uranium salts was tested. Uranium has a stronger inhibitory effect on growth of the organism than thorium at similar concentrations. Analyses of the culture media have shown, that relative to the control, and under the experimental conditions used, the microorganisms have produced several new chelating agents for thorium and uranium. Extracts containing these chelating agents have been tested for their decorporation potential. In vitro mouse liver bioassay and in vivo mouse toxicity tests indicate that their efficiency is comparable to DTPA and DFOA and that they are virtually non-toxic to mice. The bacterially produced compounds resemble, but are not identical to the known iron chelating siderophores isolated from microorganisms. Some of their chemical properties are also discussed. (author)

  12. Role of chelates in magnetic resonance imaging studies

    Directory of Open Access Journals (Sweden)

    Tripathi Laxmi

    2009-01-01

    Full Text Available Imaging studies are tests performed with a variety of techniques that produce pictures of the inside of a patient′s body. Magnetic resonance imaging (MRI is an imaging technique based on the principles of nuclear magnetic resonance. MRI uses a powerful magnetic field, radio waves, and a computer to produce detailed pictures of organs, soft tissues, bone, and virtually all other internal body structures. Chelates have a wide application in such imaging techniques. Chelates in imaging studies are used alone as radioactive agents or conjugated to monoclonal antibodies or to DNA as radioactive agents. Technetium chelates and gadolinium chelates are being widely used as magnetic resonance contrast media.

  13. Positron Emission Tomography Based Analysis of Long-Circulating Cross-Linked Triblock Polymeric Micelles in a U87MG Mouse Xenograft Model and Comparison of DOTA and CB-TE2A as Chelators of Copper-64

    DEFF Research Database (Denmark)

    Jensen, Andreas Tue Ingemann; Binderup, Tina; Ek, Pramod Kumar

    2014-01-01

    Copolymers of ABC-type (PEG-PHEMA-PCMA) architecture were prepared by atom transfer radical polymerization and formulated as micelles with functionalizable primary alcohols in the shell-region (PHEMA-block) to which the metal-ion chelators DOTA or CB-TE2A were conjugated. Using this micelle system...... we compared the in vivo stabilities of DOTA and CB-TE2A as chelators of 64Cu in micelle nanoparticles. The coumarin polymer (PCMA-block) micelle core was cross-linked by UV irradiation at 2 W/cm2 for 30 min. The cross-linked micelles were labeled with 64Cu at room temperature for 2 h (DOTA) or 80 °C...... for 3 h (CB-TE2A), giving labeling efficiencies of 60–76% (DOTA) and 40–47% (CB-TE2A). 64Cu-micelles were injected into tumor-bearing mice (8 mg/kg) and PET/CT scans were carried out at 1, 22, and 46 h postinjection. The micelles showed good blood stability (T1/2: 20–26 h) and tumor uptake...

  14. Relationship among chelator adherence, change in chelators, and quality of life in thalassemia.

    Science.gov (United States)

    Trachtenberg, Felicia L; Gerstenberger, Eric; Xu, Yan; Mednick, Lauren; Sobota, Amy; Ware, Hannah; Thompson, Alexis A; Neufeld, Ellis J; Yamashita, Robert

    2014-10-01

    Thalassemia, a chronic blood disease, necessitates life-long adherence to blood transfusions and chelation therapy to reduce iron overload. We examine stability of health-related quality of life (HRQOL) in thalassemia and adherence to chelation therapy over time, especially after changes in chelator choice. Thalassemia Longitudinal Cohort participants in the USA, UK, and Canada completed the SF-36v2 (ages 14+) and the PF-28 CHQ (parents of children health status) at baseline who made a single change in chelator, but declined among participants with multiple changes and/or high iron burden (worse health status). Mental health improved among participants with lower iron burden, but iron overload was negatively associated with social functioning. Adherence did not significantly change over follow-up except for an increase after a change from deferoxamine (DFO) infusion to oral deferasirox (p = 0.03). Predictors of lower adherence for adults/adolescents at follow-up included side effects, smoking, younger age, problems preparing DFO, increased number of days per week DFO prescribed, and lower physical quality of life . Strategies to balance medical needs with family, work, and personal life may assist in adherence.

  15. Using model complexes to augment and advance metalloproteinase inhibitor design.

    Science.gov (United States)

    Jacobsen, Faith E; Cohen, Seth M

    2004-05-17

    The tetrahedral zinc complex [(Tp(Ph,Me))ZnOH] (Tp(Ph,Me) = hydrotris(3,5-phenylmethylpyrazolyl)borate) was combined with 2-thenylmercaptan, ethyl 4,4,4-trifluoroacetoacetate, salicylic acid, salicylamide, thiosalicylic acid, thiosalicylamide, methyl salicylate, methyl thiosalicyliate, and 2-hydroxyacetophenone to form the corresponding [(Tp(Ph,Me))Zn(ZBG)] complexes (ZBG = zinc-binding group). X-ray crystal structures of these complexes were obtained to determine the mode of binding for each ZBG, several of which had been previously studied with SAR by NMR (structure-activity relationship by nuclear magnetic resonance) as potential ligands for use in matrix metalloproteinase inhibitors. The [(Tp(Ph,Me))Zn(ZBG)] complexes show that hydrogen bonding and donor atom acidity have a pronounced effect on the mode of binding for this series of ligands. The results of these studies give valuable insight into how ligand protonation state and intramolecular hydrogen bonds can influence the coordination mode of metal-binding proteinase inhibitors. The findings here suggest that model-based approaches can be used to augment drug discovery methods applied to metalloproteins and can aid second-generation drug design.

  16. Mannan-binding protein forms complexes with alpha-2-macroglobulin. A protein model for the interaction

    DEFF Research Database (Denmark)

    Storgaard, P; Holm Nielsen, E; Skriver, E

    1995-01-01

    . The occurrence of alpha 2M/pMBP-28 complexes was further indicated by crossed immunoelectrophoresis and by use of an anti-alpha 2M affinity column and chelating Sepharose loaded with Zn2+. The eluates from these affinity columns showed alpha 2M subunits (94 and 180 kDa) and pMBP subunits (28kDa) in SDS-PAGE...... with anti-C1 s antibodies in ELISA, one of about 650-800 kDa, which in addition contained pMBP-28 and anti-alpha 2M reactive material, the other with an M(r) of 100-150 kDa. The latter peak revealed rhomboid molecules (7 x 15 nm) in the electron microscope and a 67 kDa band in SDS-PAGE under reducing...

  17. Semiotic aspects of control and modeling relations in complex systems

    Energy Technology Data Exchange (ETDEWEB)

    Joslyn, C.

    1996-08-01

    A conceptual analysis of the semiotic nature of control is provided with the goal of elucidating its nature in complex systems. Control is identified as a canonical form of semiotic relation of a system to its environment. As a form of constraint between a system and its environment, its necessary and sufficient conditions are established, and the stabilities resulting from control are distinguished from other forms of stability. These result from the presence of semantic coding relations, and thus the class of control systems is hypothesized to be equivalent to that of semiotic systems. Control systems are contrasted with models, which, while they have the same measurement functions as control systems, do not necessarily require semantic relations because of the lack of the requirement of an interpreter. A hybrid construction of models in control systems is detailed. Towards the goal of considering the nature of control in complex systems, the possible relations among collections of control systems are considered. Powers arguments on conflict among control systems and the possible nature of control in social systems are reviewed, and reconsidered based on our observations about hierarchical control. Finally, we discuss the necessary semantic functions which must be present in complex systems for control in this sense to be present at all.

  18. Stability of rotor systems: A complex modelling approach

    DEFF Research Database (Denmark)

    Kliem, Wolfhard; Pommer, Christian; Stoustrup, Jakob

    1998-01-01

    The dynamics of a large class of rotor systems can be modelled by a linearized complex matrix differential equation of second order, Mz + (D + iG)(z) over dot + (K + iN)z = 0, where the system matrices M, D, G, K and N are real symmetric. Moreover M and K are assumed to be positive definite and D...... approach applying bounds of appropriate Rayleigh quotients. The rotor systems tested are: a simple Laval rotor, a Laval rotor with additional elasticity and damping in the bearings, and a number of rotor systems with complex symmetric 4 x 4 randomly generated matrices.......The dynamics of a large class of rotor systems can be modelled by a linearized complex matrix differential equation of second order, Mz + (D + iG)(z) over dot + (K + iN)z = 0, where the system matrices M, D, G, K and N are real symmetric. Moreover M and K are assumed to be positive definite and D...

  19. Surface complexation modeling of zinc sorption onto ferrihydrite.

    Science.gov (United States)

    Dyer, James A; Trivedi, Paras; Scrivner, Noel C; Sparks, Donald L

    2004-02-01

    A previous study involving lead(II) [Pb(II)] sorption onto ferrihydrite over a wide range of conditions highlighted the advantages of combining molecular- and macroscopic-scale investigations with surface complexation modeling to predict Pb(II) speciation and partitioning in aqueous systems. In this work, an extensive collection of new macroscopic and spectroscopic data was used to assess the ability of the modified triple-layer model (TLM) to predict single-solute zinc(II) [Zn(II)] sorption onto 2-line ferrihydrite in NaNO(3) solutions as a function of pH, ionic strength, and concentration. Regression of constant-pH isotherm data, together with potentiometric titration and pH edge data, was a much more rigorous test of the modified TLM than fitting pH edge data alone. When coupled with valuable input from spectroscopic analyses, good fits of the isotherm data were obtained with a one-species, one-Zn-sorption-site model using the bidentate-mononuclear surface complex, (triple bond FeO)(2)Zn; however, surprisingly, both the density of Zn(II) sorption sites and the value of the best-fit equilibrium "constant" for the bidentate-mononuclear complex had to be adjusted with pH to adequately fit the isotherm data. Although spectroscopy provided some evidence for multinuclear surface complex formation at surface loadings approaching site saturation at pH >/=6.5, the assumption of a bidentate-mononuclear surface complex provided acceptable fits of the sorption data over the entire range of conditions studied. Regressing edge data in the absence of isotherm and spectroscopic data resulted in a fair number of surface-species/site-type combinations that provided acceptable fits of the edge data, but unacceptable fits of the isotherm data. A linear relationship between logK((triple bond FeO)2Zn) and pH was found, given by logK((triple bond FeO)2Znat1g/l)=2.058 (pH)-6.131. In addition, a surface activity coefficient term was introduced to the model to reduce the ionic strength

  20. High-performance lithium-rich layered oxide materials: Effects of chelating agents on microstructure and electrochemical properties

    International Nuclear Information System (INIS)

    Li, Lingjun; Xu, Ming; Chen, Zhaoyong; Zhou, Xiang; Zhang, Qiaobao; Zhu, Huali; Wu, Chun; Zhang, Kaili

    2015-01-01

    The mechanisms and effects of three typical chelating agents, namely glucose, citric acid and sucrose on the sol-gel synthesis process, electrochemical degradation and structural evolution of 0.5Li 2 MnO 3 ·0.5LiNi 0.5 Co 0.2 Mn 0.3 O 2 (LLMO) materials are systematically compared for the first time. X-ray diffraction, scanning electron microscopy, X-ray photoelectron spectroscopy and high-resolution transmission electron microscopy analysis indicate that the sample synthesized from sucrose owns well structure, homogenous distribution, low Ni 3+ concentration and good surface structural stability during cycling, respectively. Electrochemical tests further prove that the LLMO material obtained from sucrose maintains 258.4 mAh g −1 with 94.8% capacity retention after 100 cycles at 0.2 C. The superior electrochemical performance can be ascribed to the exceptional complexing mechanism of sucrose, compared to those of the glucose and citric acid. Namely, one mole sucrose can be hydrolyzed into two different monosaccharides and further chelates three M (Li, Ni, Co and Mn) ions to form a more uniform ion-chelated matrix during sol-gel process. This discovery is an important step towards understanding the selection criterion of chelating agents for sol-gel method, that chelating agent with excellent complexing capability is beneficial to the distribution, structural stability and electrochemical properties of advanced lithium-rich layered materials

  1. Development of Iron-Chelating Poly(ethylene terephthalate) Packaging for Inhibiting Lipid Oxidation in Oil-in-Water Emulsions.

    Science.gov (United States)

    Johnson, David R; Tian, Fang; Roman, Maxine J; Decker, Eric A; Goddard, Julie M

    2015-05-27

    Foods such as bulk oils, salad dressings, and nutritionally fortified beverages that are susceptible to oxidative degradation are often packaged in poly(ethylene terephthalate) (PET) bottles with metal chelators added to the food to maintain product quality. In the present work, a metal-chelating active packaging material is designed and characterized, in which poly(hydroxamic acid) (PHA) metal-chelating moieties were grafted from the surface of PET. Biomimetic PHA groups were grafted in a two-step UV-initiated process without the use of a photoinitiator. Surface characterization of the films by attenuated total reflective Fourier transform infrared spectroscopy (ATR-FTIR) and scanning electron microscopy (SEM) suggested successful grafting and conversion of poly(hydroxyethyl acrylate) (PHEA) to PHA chelating moieties from the surface of PET. Colorimetric (ferrozine) and inductively coupled plasma mass spectroscopy (ICP-MS) assays demonstrated the ability of PET-g-PHA to chelate iron in a low-pH (3.0) environment containing a competitive metal chelator (citric acid). Lipid oxidation studies demonstrated the antioxidant activity of PET-g-PHA films in inhibiting iron-promoted oxidation in an acidified oil-in-water (O/W) emulsion model system (pH 3.0). Particle size and ζ-potential analysis indicated that the addition of PET-g-PHA films did not affect the physical stability of the emulsion system. This work suggests that biomimetic chelating moieties can be grafted from PET and effectively inhibit iron-promoted degradation reactions, enabling removal of metal-chelating additives from product formulations.

  2. Modelling of the quenching process in complex superconducting magnet systems

    International Nuclear Information System (INIS)

    Hagedorn, D.; Rodriguez-Mateos, F.

    1992-01-01

    This paper reports that the superconducting twin bore dipole magnet for the proposed Large Hadron Collider (LHC) at CERN shows a complex winding structure consisting of eight compact layers each of them electromagnetically and thermally coupled with the others. This magnet is only one part of an electrical circuit; test and operation conditions are characterized by different circuits. In order to study the quenching process in this complex system, design adequate protection schemes, and provide a basis for the dimensioning of protection devices such as heaters, current breakers and dump resistors, a general simulation tool called QUABER has been developed using the analog system analysis program SABER. A complete set of electro-thermal models has been crated for the propagation of normal regions. Any network extension or modification is easy to implement without rewriting the whole set of differential equations

  3. A Primer for Model Selection: The Decisive Role of Model Complexity

    Science.gov (United States)

    Höge, Marvin; Wöhling, Thomas; Nowak, Wolfgang

    2018-03-01

    Selecting a "best" model among several competing candidate models poses an often encountered problem in water resources modeling (and other disciplines which employ models). For a modeler, the best model fulfills a certain purpose best (e.g., flood prediction), which is typically assessed by comparing model simulations to data (e.g., stream flow). Model selection methods find the "best" trade-off between good fit with data and model complexity. In this context, the interpretations of model complexity implied by different model selection methods are crucial, because they represent different underlying goals of modeling. Over the last decades, numerous model selection criteria have been proposed, but modelers who primarily want to apply a model selection criterion often face a lack of guidance for choosing the right criterion that matches their goal. We propose a classification scheme for model selection criteria that helps to find the right criterion for a specific goal, i.e., which employs the correct complexity interpretation. We identify four model selection classes which seek to achieve high predictive density, low predictive error, high model probability, or shortest compression of data. These goals can be achieved by following either nonconsistent or consistent model selection and by either incorporating a Bayesian parameter prior or not. We allocate commonly used criteria to these four classes, analyze how they represent model complexity and what this means for the model selection task. Finally, we provide guidance on choosing the right type of criteria for specific model selection tasks. (A quick guide through all key points is given at the end of the introduction.)

  4. Spectroscopic studies of molybdenum complexes as models for nitrogenase

    International Nuclear Information System (INIS)

    Walker, T.P.

    1981-05-01

    Because biological nitrogen fixation requires Mo, there is an interest in inorganic Mo complexes which mimic the reactions of nitrogen-fixing enzymes. Two such complexes are the dimer Mo 2 O 4 (cysteine) 2 2- and trans-Mo(N 2 ) 2 (dppe) 2 (dppe = 1,2-bis(diphenylphosphino)ethane). The H 1 and C 13 NMR of solutions of Mo 2 O 4 (cys) 2 2- are described. It is shown that in aqueous solution the cysteine ligands assume at least three distinct configurations. A step-wise dissociation of the cysteine ligand is proposed to explain the data. The Extended X-ray Absorption Fine Structure (EXAFS) of trans-Mo(N 2 ) 2 (dppe) 2 is described and compared to the EXAFS of MoH 4 (dppe) 2 . The spectra are fitted to amplitude and phase parameters developed at Bell Laboratories. On the basis of this analysis, one can determine (1) that the dinitrogen complex contains nitrogen and the hydride complex does not and (2) the correct Mo-N distance. This is significant because the Mo inn both complexes is coordinated by four P atoms which dominate the EXAFS. A similar sort of interference is present in nitrogenase due to S coordination of the Mo in the enzyme. This model experiment indicates that, given adequate signal to noise ratios, the presence or absence of dinitrogen coordination to Mo in the enzyme may be determined by EXAFS using existing data analysis techniques. A new reaction between Mo 2 O 4 (cys) 2 2- and acetylene is described to the extent it is presently understood. A strong EPR signal is observed, suggesting the production of stable Mo(V) monomers. EXAFS studies support this suggestion. The Mo K-edge is described. The edge data suggests Mo(VI) is also produced in the reaction. Ultraviolet spectra suggest that cysteine is released in the course of the reaction

  5. Diffusion in higher dimensional SYK model with complex fermions

    Science.gov (United States)

    Cai, Wenhe; Ge, Xian-Hui; Yang, Guo-Hong

    2018-01-01

    We construct a new higher dimensional SYK model with complex fermions on bipartite lattices. As an extension of the original zero-dimensional SYK model, we focus on the one-dimension case, and similar Hamiltonian can be obtained in higher dimensions. This model has a conserved U(1) fermion number Q and a conjugate chemical potential μ. We evaluate the thermal and charge diffusion constants via large q expansion at low temperature limit. The results show that the diffusivity depends on the ratio of free Majorana fermions to Majorana fermions with SYK interactions. The transport properties and the butterfly velocity are accordingly calculated at low temperature. The specific heat and the thermal conductivity are proportional to the temperature. The electrical resistivity also has a linear temperature dependence term.

  6. 3D model of amphioxus steroid receptor complexed with estradiol

    Energy Technology Data Exchange (ETDEWEB)

    Baker, Michael E., E-mail: mbaker@ucsd.edu [Department of Medicine, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0693 (United States); Chang, David J. [Department of Biology, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0693 (United States)

    2009-08-28

    The origins of signaling by vertebrate steroids are not fully understood. An important advance was the report that an estrogen-binding steroid receptor [SR] is present in amphioxus, a basal chordate with a similar body plan as vertebrates. To investigate the evolution of estrogen-binding to steroid receptors, we constructed a 3D model of amphioxus SR complexed with estradiol. This 3D model indicates that although the SR is activated by estradiol, some interactions between estradiol and human ER{alpha} are not conserved in the SR, which can explain the low affinity of estradiol for the SR. These differences between the SR and ER{alpha} in the steroid-binding domain are sufficient to suggest that another steroid is the physiological regulator of the SR. The 3D model predicts that mutation of Glu-346 to Gln will increase the affinity of testosterone for amphioxus SR and elucidate the evolution of steroid-binding to nuclear receptors.

  7. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    International Nuclear Information System (INIS)

    Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

    2011-01-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  8. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    Energy Technology Data Exchange (ETDEWEB)

    Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

    2011-10-15

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  9. Effect of Ionic and Chelate Assisted Hexavalent Chromium on Mung Bean Seedlings (Vigna radiata L. wilczek. var k-851 During Seedling Growth

    Directory of Open Access Journals (Sweden)

    Mohanty, Monalisa

    2013-04-01

    Full Text Available The effect of Cr+6 with and without chelating agents were assessed in mung bean seedlings grown hydroponically. It was noted that the growth parameters showed a declining trend with increasing Cr+6 concentrations without chelate application. Among the seedlings grown with chelated chromium complexes, Cr+6–DTPA (10µM showed highest growth rate of roots as well as shoots. At higher concentration of Chromium i.e. Cr+6 (100µM, there exhibited high chlorophyll content in mung bean leaves where the seedlings showed stunted growth. The seedlings treated without and with chelated chromium complexes showed increased proline content as compared to control. The enzymatic study showed that, the catalase activity was maximum in shoots as compared to roots and the reverse is true in the case of peroxidase activity i.e. the roots showed higher value than that of the shoots.

  10. Multiagent model and mean field theory of complex auction dynamics

    Science.gov (United States)

    Chen, Qinghua; Huang, Zi-Gang; Wang, Yougui; Lai, Ying-Cheng

    2015-09-01

    Recent years have witnessed a growing interest in analyzing a variety of socio-economic phenomena using methods from statistical and nonlinear physics. We study a class of complex systems arising from economics, the lowest unique bid auction (LUBA) systems, which is a recently emerged class of online auction game systems. Through analyzing large, empirical data sets of LUBA, we identify a general feature of the bid price distribution: an inverted J-shaped function with exponential decay in the large bid price region. To account for the distribution, we propose a multi-agent model in which each agent bids stochastically in the field of winner’s attractiveness, and develop a theoretical framework to obtain analytic solutions of the model based on mean field analysis. The theory produces bid-price distributions that are in excellent agreement with those from the real data. Our model and theory capture the essential features of human behaviors in the competitive environment as exemplified by LUBA, and may provide significant quantitative insights into complex socio-economic phenomena.

  11. Multiagent model and mean field theory of complex auction dynamics

    International Nuclear Information System (INIS)

    Chen, Qinghua; Wang, Yougui; Huang, Zi-Gang; Lai, Ying-Cheng

    2015-01-01

    Recent years have witnessed a growing interest in analyzing a variety of socio-economic phenomena using methods from statistical and nonlinear physics. We study a class of complex systems arising from economics, the lowest unique bid auction (LUBA) systems, which is a recently emerged class of online auction game systems. Through analyzing large, empirical data sets of LUBA, we identify a general feature of the bid price distribution: an inverted J-shaped function with exponential decay in the large bid price region. To account for the distribution, we propose a multi-agent model in which each agent bids stochastically in the field of winner’s attractiveness, and develop a theoretical framework to obtain analytic solutions of the model based on mean field analysis. The theory produces bid-price distributions that are in excellent agreement with those from the real data. Our model and theory capture the essential features of human behaviors in the competitive environment as exemplified by LUBA, and may provide significant quantitative insights into complex socio-economic phenomena. (paper)

  12. Complex Coronary Hemodynamics - Simple Analog Modelling as an Educational Tool.

    Science.gov (United States)

    Parikh, Gaurav R; Peter, Elvis; Kakouros, Nikolaos

    2017-01-01

    Invasive coronary angiography remains the cornerstone for evaluation of coronary stenoses despite there being a poor correlation between luminal loss assessment by coronary luminography and myocardial ischemia. This is especially true for coronary lesions deemed moderate by visual assessment. Coronary pressure-derived fractional flow reserve (FFR) has emerged as the gold standard for the evaluation of hemodynamic significance of coronary artery stenosis, which is cost effective and leads to improved patient outcomes. There are, however, several limitations to the use of FFR including the evaluation of serial stenoses. In this article, we discuss the electronic-hydraulic analogy and the utility of simple electrical modelling to mimic the coronary circulation and coronary stenoses. We exemplify the effect of tandem coronary lesions on the FFR by modelling of a patient with sequential disease segments and complex anatomy. We believe that such computational modelling can serve as a powerful educational tool to help clinicians better understand the complexity of coronary hemodynamics and improve patient care.

  13. Are more complex physiological models of forest ecosystems better choices for plot and regional predictions?

    Science.gov (United States)

    Wenchi Jin; Hong S. He; Frank R. Thompson

    2016-01-01

    Process-based forest ecosystem models vary from simple physiological, complex physiological, to hybrid empirical-physiological models. Previous studies indicate that complex models provide the best prediction at plot scale with a temporal extent of less than 10 years, however, it is largely untested as to whether complex models outperform the other two types of models...

  14. Modelling study of sea breezes in a complex coastal environment

    Science.gov (United States)

    Cai, X.-M.; Steyn, D. G.

    This study investigates a mesoscale modelling of sea breezes blowing from a narrow strait into the lower Fraser valley (LFV), British Columbia, Canada, during the period of 17-20 July, 1985. Without a nudging scheme in the inner grid, the CSU-RAMS model produces satisfactory wind and temperature fields during the daytime. In comparison with observation, the agreement indices for surface wind and temperature during daytime reach about 0.6 and 0.95, respectively, while the agreement indices drop to 0.4 at night. In the vertical, profiles of modelled wind and temperature generally agree with tethersonde data collected on 17 and 19 July. The study demonstrates that in late afternoon, the model does not capture the advection of an elevated warm layer which originated from land surfaces outside of the inner grid. Mixed layer depth (MLD) is calculated from model output of turbulent kinetic energy field. Comparison of MLD results with observation shows that the method generates a reliable MLD during the daytime, and that accurate estimates of MLD near the coast require the correct simulation of wind conditions over the sea. The study has shown that for a complex coast environment like the LFV, a reliable modelling study depends not only on local surface fluxes but also on elevated layers transported from remote land surfaces. This dependence is especially important when local forcings are weak, for example, during late afternoon and at night.

  15. Physical modelling of flow and dispersion over complex terrain

    Science.gov (United States)

    Cermak, J. E.

    1984-09-01

    Atmospheric motion and dispersion over topography characterized by irregular (or regular) hill-valley or mountain-valley distributions are strongly dependent upon three general sets of variables. These are variables that describe topographic geometry, synoptic-scale winds and surface-air temperature distributions. In addition, pollutant concentration distributions also depend upon location and physical characteristics of the pollutant source. Overall fluid-flow complexity and variability from site to site have stimulated the development and use of physical modelling for determination of flow and dispersion in many wind-engineering applications. Models with length scales as small as 1:12,000 have been placed in boundary-layer wind tunnels to study flows in which forced convection by synoptic winds is of primary significance. Flows driven primarily by forces arising from temperature differences (gravitational or free convection) have been investigated by small-scale physical models placed in an isolated space (gravitational convection chamber). Similarity criteria and facilities for both forced and gravitational-convection flow studies are discussed. Forced-convection modelling is illustrated by application to dispersion of air pollutants by unstable flow near a paper mill in the state of Maryland and by stable flow over Point Arguello, California. Gravitational-convection modelling is demonstrated by a study of drainage flow and pollutant transport from a proposed mining operation in the Rocky Mountains of Colorado. Other studies in which field data are available for comparison with model data are reviewed.

  16. Modeling the Propagation of Mobile Phone Virus under Complex Network

    Science.gov (United States)

    Yang, Wei; Wei, Xi-liang; Guo, Hao; An, Gang; Guo, Lei

    2014-01-01

    Mobile phone virus is a rogue program written to propagate from one phone to another, which can take control of a mobile device by exploiting its vulnerabilities. In this paper the propagation model of mobile phone virus is tackled to understand how particular factors can affect its propagation and design effective containment strategies to suppress mobile phone virus. Two different propagation models of mobile phone viruses under the complex network are proposed in this paper. One is intended to describe the propagation of user-tricking virus, and the other is to describe the propagation of the vulnerability-exploiting virus. Based on the traditional epidemic models, the characteristics of mobile phone viruses and the network topology structure are incorporated into our models. A detailed analysis is conducted to analyze the propagation models. Through analysis, the stable infection-free equilibrium point and the stability condition are derived. Finally, considering the network topology, the numerical and simulation experiments are carried out. Results indicate that both models are correct and suitable for describing the spread of two different mobile phone viruses, respectively. PMID:25133209

  17. Animal Models of Lymphangioleiomyomatosis (LAM) and Tuberous Sclerosis Complex (TSC)

    Science.gov (United States)

    2010-01-01

    Abstract Animal models of lymphangioleiomyomatosis (LAM) and tuberous sclerosis complex (TSC) are highly desired to enable detailed investigation of the pathogenesis of these diseases. Multiple rats and mice have been generated in which a mutation similar to that occurring in TSC patients is present in an allele of Tsc1 or Tsc2. Unfortunately, these mice do not develop pathologic lesions that match those seen in LAM or TSC. However, these Tsc rodent models have been useful in confirming the two-hit model of tumor development in TSC, and in providing systems in which therapeutic trials (e.g., rapamycin) can be performed. In addition, conditional alleles of both Tsc1 and Tsc2 have provided the opportunity to target loss of these genes to specific tissues and organs, to probe the in vivo function of these genes, and attempt to generate better models. Efforts to generate an authentic LAM model are impeded by a lack of understanding of the cell of origin of this process. However, ongoing studies provide hope that such a model will be generated in the coming years. PMID:20235887

  18. Complex Data Modeling and Computationally Intensive Statistical Methods

    CERN Document Server

    Mantovan, Pietro

    2010-01-01

    The last years have seen the advent and development of many devices able to record and store an always increasing amount of complex and high dimensional data; 3D images generated by medical scanners or satellite remote sensing, DNA microarrays, real time financial data, system control datasets. The analysis of this data poses new challenging problems and requires the development of novel statistical models and computational methods, fueling many fascinating and fast growing research areas of modern statistics. The book offers a wide variety of statistical methods and is addressed to statistici

  19. Complex Dynamics of an Adnascent-Type Game Model

    Directory of Open Access Journals (Sweden)

    Baogui Xin

    2008-01-01

    Full Text Available The paper presents a nonlinear discrete game model for two oligopolistic firms whose products are adnascent. (In biology, the term adnascent has only one sense, “growing to or on something else,” e.g., “moss is an adnascent plant.” See Webster's Revised Unabridged Dictionary published in 1913 by C. & G. Merriam Co., edited by Noah Porter. The bifurcation of its Nash equilibrium is analyzed with Schwarzian derivative and normal form theory. Its complex dynamics is demonstrated by means of the largest Lyapunov exponents, fractal dimensions, bifurcation diagrams, and phase portraits. At last, bifurcation and chaos anticontrol of this system are studied.

  20. Socio-Environmental Resilience and Complex Urban Systems Modeling

    Science.gov (United States)

    Deal, Brian; Petri, Aaron; Pan, Haozhi; Goldenberg, Romain; Kalantari, Zahra; Cvetkovic, Vladimir

    2017-04-01

    The increasing pressure of climate change has inspired two normative agendas; socio-technical transitions and socio-ecological resilience, both sharing a complex-systems epistemology (Gillard et al. 2016). Socio-technical solutions include a continuous, massive data gathering exercise now underway in urban places under the guise of developing a 'smart'(er) city. This has led to the creation of data-rich environments where large data sets have become central to monitoring and forming a response to anomalies. Some have argued that these kinds of data sets can help in planning for resilient cities (Norberg and Cumming 2008; Batty 2013). In this paper, we focus on a more nuanced, ecologically based, socio-environmental perspective of resilience planning that is often given less consideration. Here, we broadly discuss (and model) the tightly linked, mutually influenced, social and biophysical subsystems that are critical for understanding urban resilience. We argue for the need to incorporate these sub system linkages into the resilience planning lexicon through the integration of systems models and planning support systems. We make our case by first providing a context for urban resilience from a socio-ecological and planning perspective. We highlight the data needs for this type of resilient planning and compare it to currently collected data streams in various smart city efforts. This helps to define an approach for operationalizing socio-environmental resilience planning using robust systems models and planning support systems. For this, we draw from our experiences in coupling a spatio-temporal land use model (the Landuse Evolution and impact Assessment Model (LEAM)) with water quality and quantity models in Stockholm Sweden. We describe the coupling of these systems models using a robust Planning Support System (PSS) structural framework. We use the coupled model simulations and PSS to analyze the connection between urban land use transformation (social) and water

  1. Chelate-assisted phytoextraction of lead from contaminated soils

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, E.M.; Sims, J.T.; Cunningham, S.D.; Huang, J.W.; Berti, W.R.

    1999-12-01

    Phytoextraction, a remediation strategy for lead (Pb)-contaminated soils that removes soil Pb through plant uptake and harvest, may be enhanced by use of synthetic chelates. The authors evaluated Pb desorption from four contaminated soils by seven chelates (CDTA, DTPA, EDDHA, EFTA, HEDTA, HEIDA, and NTA) at three rates. The three most effective chelates (CDTA, DTPA, and HEDTA) were used in greenhouse studies with an uncontaminated soil and a Pb-contaminated soil to determine the effect of chelate type and rate on growth, Pb uptake, and plant elemental composition. Lead desorption varied with chelate and soil and increased with chelate rate, averaging 948 mg Pb kg{sup {minus}1} at the 20 mmol kg{sup {minus}1} rate vs. 28 mg Pb kg{sup {minus}1} by the control. The general ranking of chelate effectiveness, based on total Pb desorbed, was HEDTA > CDTA > DTPA > EGTA > HEIDA > EDDHA {approximately} NTA. Plant uptake of Pb from the contaminated soil was enhanced by CDTA, DTPA, and HEDTA, but with even the most effective treatment (corn, high CDTA rate), the amount of Pb extracted by plants was rather low. Lead extractable by the Toxicity Characteristic Leaching Procedure (TCLP) was increased from 9 mg L{sup {minus}1} in the control to from 47 to 174 mg L{sup {minus}1} in soils treated with 20 mmol kg{sup {minus}1} CDTA or DTPA and chelates generally caused a shift in Pb from resistant to more soluble chemical fractions.

  2. Potentials and drawbacks of chelate-enhanced phytoremediation of soils

    NARCIS (Netherlands)

    Römkens, P.F.A.M.; Bouwman, L.A.; Japenga, J.; Draaisma, C.

    2002-01-01

    Chelate-enhanced phytoremediation has been proposed as an effective tool for the extraction of heavy metals from soils by plants. However, side-effects related to the addition of chelates, e.g. metal leaching and effects on soil micro-organisms, were usually neglected. Therefore, greenhouse and

  3. Chelation Treatment for Autism Spectrum Disorders: A Systematic Review

    Science.gov (United States)

    Davis, Tonya N.; O'Reilly, Mark; Kang, Soyeon; Lang, Russell; Rispoli, Mandy; Sigafoos, Jeff; Lancioni, Giulio; Copeland, Daelynn; Attai, Shanna; Mulloy, Austin

    2013-01-01

    Chelation treatment is used to eliminate specific metals from the body, such as mercury. It has been hypothesized that mercury poisoning may be a factor in autism and data suggest that perhaps 7% of individuals with autism spectrum disorder (ASD) have received chelation treatment. It would therefore seem timely to review studies investigating the…

  4. a Range Based Method for Complex Facade Modeling

    Science.gov (United States)

    Adami, A.; Fregonese, L.; Taffurelli, L.

    2011-09-01

    3d modelling of Architectural Heritage does not follow a very well-defined way, but it goes through different algorithms and digital form according to the shape complexity of the object, to the main goal of the representation and to the starting data. Even if the process starts from the same data, such as a pointcloud acquired by laser scanner, there are different possibilities to realize a digital model. In particular we can choose between two different attitudes: the mesh and the solid model. In the first case the complexity of architecture is represented by a dense net of triangular surfaces which approximates the real surface of the object. In the other -opposite- case the 3d digital model can be realized by the use of simple geometrical shapes, by the use of sweeping algorithm and the Boolean operations. Obviously these two models are not the same and each one is characterized by some peculiarities concerning the way of modelling (the choice of a particular triangulation algorithm or the quasi-automatic modelling by known shapes) and the final results (a more detailed and complex mesh versus an approximate and more simple solid model). Usually the expected final representation and the possibility of publishing lead to one way or the other. In this paper we want to suggest a semiautomatic process to build 3d digital models of the facades of complex architecture to be used for example in city models or in other large scale representations. This way of modelling guarantees also to obtain small files to be published on the web or to be transmitted. The modelling procedure starts from laser scanner data which can be processed in the well known way. Usually more than one scan is necessary to describe a complex architecture and to avoid some shadows on the facades. These have to be registered in a single reference system by the use of targets which are surveyed by topography and then to be filtered in order to obtain a well controlled and homogeneous point cloud of

  5. A RANGE BASED METHOD FOR COMPLEX FACADE MODELING

    Directory of Open Access Journals (Sweden)

    A. Adami

    2012-09-01

    Full Text Available 3d modelling of Architectural Heritage does not follow a very well-defined way, but it goes through different algorithms and digital form according to the shape complexity of the object, to the main goal of the representation and to the starting data. Even if the process starts from the same data, such as a pointcloud acquired by laser scanner, there are different possibilities to realize a digital model. In particular we can choose between two different attitudes: the mesh and the solid model. In the first case the complexity of architecture is represented by a dense net of triangular surfaces which approximates the real surface of the object. In the other -opposite- case the 3d digital model can be realized by the use of simple geometrical shapes, by the use of sweeping algorithm and the Boolean operations. Obviously these two models are not the same and each one is characterized by some peculiarities concerning the way of modelling (the choice of a particular triangulation algorithm or the quasi-automatic modelling by known shapes and the final results (a more detailed and complex mesh versus an approximate and more simple solid model. Usually the expected final representation and the possibility of publishing lead to one way or the other. In this paper we want to suggest a semiautomatic process to build 3d digital models of the facades of complex architecture to be used for example in city models or in other large scale representations. This way of modelling guarantees also to obtain small files to be published on the web or to be transmitted. The modelling procedure starts from laser scanner data which can be processed in the well known way. Usually more than one scan is necessary to describe a complex architecture and to avoid some shadows on the facades. These have to be registered in a single reference system by the use of targets which are surveyed by topography and then to be filtered in order to obtain a well controlled and

  6. A subsurface model of the beaver meadow complex

    Science.gov (United States)

    Nash, C.; Grant, G.; Flinchum, B. A.; Lancaster, J.; Holbrook, W. S.; Davis, L. G.; Lewis, S.

    2015-12-01

    Wet meadows are a vital component of arid and semi-arid environments. These valley spanning, seasonally inundated wetlands provide critical habitat and refugia for wildlife, and may potentially mediate catchment-scale hydrology in otherwise "water challenged" landscapes. In the last 150 years, these meadows have begun incising rapidly, causing the wetlands to drain and much of the ecological benefit to be lost. The mechanisms driving this incision are poorly understood, with proposed means ranging from cattle grazing to climate change, to the removal of beaver. There is considerable interest in identifying cost-effective strategies to restore the hydrologic and ecological conditions of these meadows at a meaningful scale, but effective process based restoration first requires a thorough understanding of the constructional history of these ubiquitous features. There is emerging evidence to suggest that the North American beaver may have had a considerable role in shaping this landscape through the building of dams. This "beaver meadow complex hypothesis" posits that as beaver dams filled with fine-grained sediments, they became large wet meadows on which new dams, and new complexes, were formed, thereby aggrading valley bottoms. A pioneering study done in Yellowstone indicated that 32-50% of the alluvial sediment was deposited in ponded environments. The observed aggradation rates were highly heterogeneous, suggesting spatial variability in the depositional process - all consistent with the beaver meadow complex hypothesis (Polvi and Wohl, 2012). To expand on this initial work, we have probed deeper into these meadow complexes using a combination of geophysical techniques, coring methods and numerical modeling to create a 3-dimensional representation of the subsurface environments. This imaging has given us a unique view into the patterns and processes responsible for the landforms, and may shed further light on the role of beaver in shaping these landscapes.

  7. Simple models for studying complex spatiotemporal patterns of animal behavior

    Science.gov (United States)

    Tyutyunov, Yuri V.; Titova, Lyudmila I.

    2017-06-01

    Minimal mathematical models able to explain complex patterns of animal behavior are essential parts of simulation systems describing large-scale spatiotemporal dynamics of trophic communities, particularly those with wide-ranging species, such as occur in pelagic environments. We present results obtained with three different modelling approaches: (i) an individual-based model of animal spatial behavior; (ii) a continuous taxis-diffusion-reaction system of partial-difference equations; (iii) a 'hybrid' approach combining the individual-based algorithm of organism movements with explicit description of decay and diffusion of the movement stimuli. Though the models are based on extremely simple rules, they all allow description of spatial movements of animals in a predator-prey system within a closed habitat, reproducing some typical patterns of the pursuit-evasion behavior observed in natural populations. In all three models, at each spatial position the animal movements are determined by local conditions only, so the pattern of collective behavior emerges due to self-organization. The movement velocities of animals are proportional to the density gradients of specific cues emitted by individuals of the antagonistic species (pheromones, exometabolites or mechanical waves of the media, e.g., sound). These cues play a role of taxis stimuli: prey attract predators, while predators repel prey. Depending on the nature and the properties of the movement stimulus we propose using either a simplified individual-based model, a continuous taxis pursuit-evasion system, or a little more detailed 'hybrid' approach that combines simulation of the individual movements with the continuous model describing diffusion and decay of the stimuli in an explicit way. These can be used to improve movement models for many species, including large marine predators.

  8. Sparse Estimation Using Bayesian Hierarchical Prior Modeling for Real and Complex Linear Models

    DEFF Research Database (Denmark)

    Pedersen, Niels Lovmand; Manchón, Carles Navarro; Badiu, Mihai Alin

    2015-01-01

    In sparse Bayesian learning (SBL), Gaussian scale mixtures (GSMs) have been used to model sparsity-inducing priors that realize a class of concave penalty functions for the regression task in real-valued signal models. Motivated by the relative scarcity of formal tools for SBL in complex-valued m......In sparse Bayesian learning (SBL), Gaussian scale mixtures (GSMs) have been used to model sparsity-inducing priors that realize a class of concave penalty functions for the regression task in real-valued signal models. Motivated by the relative scarcity of formal tools for SBL in complex...... error, and robustness in low and medium signal-to-noise ratio regimes....

  9. Automated sensitivity analysis: New tools for modeling complex dynamic systems

    International Nuclear Information System (INIS)

    Pin, F.G.

    1987-01-01

    Sensitivity analysis is an established methodology used by researchers in almost every field to gain essential insight in design and modeling studies and in performance assessments of complex systems. Conventional sensitivity analysis methodologies, however, have not enjoyed the widespread use they deserve considering the wealth of information they can provide, partly because of their prohibitive cost or the large initial analytical investment they require. Automated systems have recently been developed at ORNL to eliminate these drawbacks. Compilers such as GRESS and EXAP now allow automatic and cost effective calculation of sensitivities in FORTRAN computer codes. In this paper, these and other related tools are described and their impact and applicability in the general areas of modeling, performance assessment and decision making for radioactive waste isolation problems are discussed

  10. Complex system modelling and control through intelligent soft computations

    CERN Document Server

    Azar, Ahmad

    2015-01-01

    The book offers a snapshot of the theories and applications of soft computing in the area of complex systems modeling and control. It presents the most important findings discussed during the 5th International Conference on Modelling, Identification and Control, held in Cairo, from August 31-September 2, 2013. The book consists of twenty-nine selected contributions, which have been thoroughly reviewed and extended before their inclusion in the volume. The different chapters, written by active researchers in the field, report on both current theories and important applications of soft-computing. Besides providing the readers with soft-computing fundamentals, and soft-computing based inductive methodologies/algorithms, the book also discusses key industrial soft-computing applications, as well as multidisciplinary solutions developed for a variety of purposes, like windup control, waste management, security issues, biomedical applications and many others. It is a perfect reference guide for graduate students, r...

  11. Synthesis of Copper-Chelates Derived from Amino Acids and Evaluation of Their Efficacy as Copper Source and Growth Stimulator for Lactuca sativa in Nutrient Solution Culture.

    Science.gov (United States)

    Kaewchangwat, Narongpol; Dueansawang, Sattawat; Tumcharern, Gamolwan; Suttisintong, Khomson

    2017-11-15

    Five tetradentate ligands were synthesized from l-amino acids and utilized for the synthesis of Cu(II)-chelates 1-5. The efficacy of Cu(II)-chelates as copper (Cu) source and growth stimulator in hydroponic cultivation was evaluated with Lactuca sativa. Their stability test was performed at pH 4-10. The results suggested that Cu(II)-chelate 3 is the most pH tolerant complex. Levels of Cu, Zn, and Fe accumulated in plants supplied with Cu(II)-chelates were compared with those supplied with CuSO 4 at the same Cu concentration of 8.0 μM. The results showed that Cu(II)-chelate 3 significantly enhanced Cu, Zn, and Fe content in shoot by 35, 15, and 48%, respectively. Application of Cu(II)-chelate 3 also improved plant dry matter yield by 54%. According to the results, Cu(II)-chelate 3 demonstrated the highest stimulating effect on plant growth and plant mineral accumulation so that it can be used as an alternative to CuSO 4 for supplying Cu in nutrient solutions and enhancing the plant growth.

  12. Does model performance improve with complexity? A case study with three hydrological models

    Science.gov (United States)

    Orth, Rene; Staudinger, Maria; Seneviratne, Sonia I.; Seibert, Jan; Zappa, Massimiliano

    2015-04-01

    In recent decades considerable progress has been made in climate model development. Following the massive increase in computational power, models became more sophisticated. At the same time also simple conceptual models have advanced. In this study we validate and compare three hydrological models of different complexity to investigate whether their performance varies accordingly. For this purpose we use runoff and also soil moisture measurements, which allow a truly independent validation, from several sites across Switzerland. The models are calibrated in similar ways with the same runoff data. Our results show that the more complex models HBV and PREVAH outperform the simple water balance model (SWBM) in case of runoff but not for soil moisture. Furthermore the most sophisticated PREVAH model shows an added value compared to the HBV model only in case of soil moisture. Focusing on extreme events we find generally improved performance of the SWBM during drought conditions and degraded agreement with observations during wet extremes. For the more complex models we find the opposite behavior, probably because they were primarily developed for prediction of runoff extremes. As expected given their complexity, HBV and PREVAH have more problems with over-fitting. All models show a tendency towards better performance in lower altitudes as opposed to (pre-) alpine sites. The results vary considerably across the investigated sites. In contrast, the different metrics we consider to estimate the agreement between models and observations lead to similar conclusions, indicating that the performance of the considered models is similar at different time scales as well as for anomalies and long-term means. We conclude that added complexity does not necessarily lead to improved performance of hydrological models, and that performance can vary greatly depending on the considered hydrological variable (e.g. runoff vs. soil moisture) or hydrological conditions (floods vs. droughts).

  13. Accurate modeling and evaluation of microstructures in complex materials

    Science.gov (United States)

    Tahmasebi, Pejman

    2018-02-01

    Accurate characterization of heterogeneous materials is of great importance for different fields of science and engineering. Such a goal can be achieved through imaging. Acquiring three- or two-dimensional images under different conditions is not, however, always plausible. On the other hand, accurate characterization of complex and multiphase materials requires various digital images (I) under different conditions. An ensemble method is presented that can take one single (or a set of) I(s) and stochastically produce several similar models of the given disordered material. The method is based on a successive calculating of a conditional probability by which the initial stochastic models are produced. Then, a graph formulation is utilized for removing unrealistic structures. A distance transform function for the Is with highly connected microstructure and long-range features is considered which results in a new I that is more informative. Reproduction of the I is also considered through a histogram matching approach in an iterative framework. Such an iterative algorithm avoids reproduction of unrealistic structures. Furthermore, a multiscale approach, based on pyramid representation of the large Is, is presented that can produce materials with millions of pixels in a matter of seconds. Finally, the nonstationary systems—those for which the distribution of data varies spatially—are studied using two different methods. The method is tested on several complex and large examples of microstructures. The produced results are all in excellent agreement with the utilized Is and the similarities are quantified using various correlation functions.

  14. Green IT engineering concepts, models, complex systems architectures

    CERN Document Server

    Kondratenko, Yuriy; Kacprzyk, Janusz

    2017-01-01

    This volume provides a comprehensive state of the art overview of a series of advanced trends and concepts that have recently been proposed in the area of green information technologies engineering as well as of design and development methodologies for models and complex systems architectures and their intelligent components. The contributions included in the volume have their roots in the authors’ presentations, and vivid discussions that have followed the presentations, at a series of workshop and seminars held within the international TEMPUS-project GreenCo project in United Kingdom, Italy, Portugal, Sweden and the Ukraine, during 2013-2015 and at the 1st - 5th Workshops on Green and Safe Computing (GreenSCom) held in Russia, Slovakia and the Ukraine. The book presents a systematic exposition of research on principles, models, components and complex systems and a description of industry- and society-oriented aspects of the green IT engineering. A chapter-oriented structure has been adopted for this book ...

  15. Modelling methodology for engineering of complex sociotechnical systems

    CSIR Research Space (South Africa)

    Oosthuizen, R

    2014-10-01

    Full Text Available Different systems engineering techniques and approaches are applied to design and develop complex sociotechnical systems for complex problems. In a complex sociotechnical system cognitive and social humans use information technology to make sense...

  16. Micronutrient metal speciation is controlled by competitive organic chelation in grassland soils

    Energy Technology Data Exchange (ETDEWEB)

    Boiteau, Rene M.; Shaw, Jared B.; Pasa Tolic, Ljiljana; Koppenaal, David W.; Jansson, Janet K.

    2018-05-01

    Many elements are scarcely soluble in aqueous conditions found in high pH environments, such as calcareous grassland soils, unless complexed to strong binding organic ligands. To overcome this limitation, some plants and microbes produce chelators that solubilize micronutrient metals such as Fe, Ni, Cu, and Zn from mineral phases. These complexes are taken up by organisms via specific membrane receptors, thereby differentially impacting the bioavailability of these metals to the plant and microbial community. Although the importance of these chelation strategies for individual organisms has been well established, little is known about which pathways coexist within rhizosphere microbiomes or how they interact and compete for metal binding. Identifying these metallo-organic species within natural ecosystems has remained a formidable analytical challenge due to the vast diversity of compounds and poorly defined metabolic processes in complex soil matrix. Herein, we employed recently developed liquid chromatography (LC) mass spectrometry (MS) methods to characterize the speciation of water-soluble dissolved trace elements (Fe, Ni, Cu, and Zn) from Kansas Prairie soil. Both plant and fungal chelators were identified, revealing compound-specific patterns of chelation to biologically essential metals. Numerous metabolites typically implicated in plant iron acquisition and homeostasis, including mugineic acids, deoxymugineic acid, nicotianamine, and hydroxynicotianamine, dominated the speciation of divalent metals such as Ni, Cu, and Zn (2-57 pmol / g soil). In contrast, the fungal siderophore ferricrocine bound comparatively more trivalent Fe (9pmol / g soil). These results define biochemical pathways that underpin the regulation of metals in the grassland rhizosphere. They also raise new questions about the competition of these compounds for metal binding and their bioavailability to different members of the rhizosphere population. Even small structural differences

  17. Micronutrient metal speciation is driven by competitive organic chelation in grassland soils.

    Science.gov (United States)

    Boiteau, R.; Shaw, J. B.; Paša-Tolić, L.; Koppenaal, D.; Jansson, J.

    2017-12-01

    Many elements are scarcely soluble in aqueous conditions found in high pH environments, such as calcareous grassland soils, unless complexed to strong binding organic ligands. To overcome this limitation, some plants and microbes produce chelators that solubilize micronutrient metals such as Fe, Ni, Cu, and Zn from mineral phases. These complexes are taken up by organisms via specific membrane receptors, thereby differentially impacting the bioavailability of these metals to the plant and microbial community. Although the importance of these chelation strategies for individual organisms has been well established, little is known about which pathways coexist within rhizosphere microbiomes or how they interact and compete for metal binding. Identifying these metallo-organic species within natural ecosystems has remained a formidable analytical challenge due to the vast diversity of compounds and poorly defined metabolic processes in complex soil matrix. Herein, we employed recently developed liquid chromatography (LC) mass spectrometry (MS) methods to characterize the speciation of water-soluble dissolved trace elements (Fe, Ni, Cu, and Zn) from Kansas Prairie soil. Both plant and fungal chelators were identified, revealing compound-specific patterns of chelation to biologically essential metals. Numerous metabolites typically implicated in plant iron acquisition and homeostasis, including mugineic acids, deoxymugineic acid, nicotianamine, and hydroxynicotianamine, dominated the speciation of divalent metals such as Ni, Cu, and Zn (2-57 pmol / g soil). In contrast, the fungal siderophore ferricrocine bound comparatively more trivalent Fe (9pmol / g soil). These results define biochemical pathways that underpin the regulation of metals in the grassland rhizosphere. They also raise new questions about the competition of these compounds for metal binding and their bioavailability to different members of the rhizosphere population.

  18. Effect of Soil Parameters on the Kinetics of the Displacement of Fe from FeEDDHA Chelates by Cu

    NARCIS (Netherlands)

    Schenkeveld, W.D.C.; Reichwein, A.M.; Temminghoff, E.J.M.; Riemsdijk, van W.H.

    2012-01-01

    In soil application, o,o-FeEDDHA (iron (3+) ethylene diamine-N,N'-bis(2-hydroxy phenyl acetic acid) complex) is the active ingredient of FeEDDHA chelate-based Fe fertilizers. The effectiveness of o,o-FeEDDHA is potentially compromised by the displacement of Fe from FeEDDHA by Cu. The actual impact

  19. Treating Lead Toxicity: Possibilities beyond Synthetic Chelation

    Directory of Open Access Journals (Sweden)

    Shambhavi Tannir

    2013-01-01

    Full Text Available Lead, a ubiquitous metal, is one of the most abundant elements present on earth. Its easy availability and cost effectiveness made it an extremely popular component in the industrial revolution. However, its hazardous health effects were not considered at the time. Over the last few decades, with the adverse effects of lead coming to the forefront, nations across the world have started to recognize and treat lead toxicity. The most reliable and used method until now has been chelation therapy. Recent research has suggested the use of natural products and sources to treat lead poisoning with minimal or no side effects. This review has tried to summarize a few of the natural products/sources being investigated by various groups.

  20. Evaluation of Complexation Ability Using a Sensor Electrode Chip Equipped with a Wireless Screening System

    Directory of Open Access Journals (Sweden)

    Takaaki Isoda

    2012-06-01

    Full Text Available We fabricated an electrode chip with a structure coated by an insulation layer that contains dispersed SiO2 adsorbent particles modified by an amino-group on a source-drain electrode. Voltage changes caused by chelate molecule adsorption onto electrode surfaces and by specific cation interactions were investigated. The detection of specific cations without the presence of chelate molecules on the free electrode was also examined. By comparing both sets of results the complexation ability of the studied chelate molecules onto the electrode was evaluated. Five pairs of source-drain electrodes (×8 arrays were fabricated on a glass substrate of 20 × 30 mm in size. The individual Au/Cr (1.0/0.1 μm thickness electrodes had widths of 50 μm and an inter-electrode interval of 100 μm. The fabricated source-drain electrodes were further coated with an insulation layer comprising a porous SiO2 particle modified amino-group to adsorb the chelate molecules. The electrode chip was equipped with a handy-type sensor signal analyzer that was mounted on an amplifier circuit using a MinishipTM or a system in a packaged LSI device. For electrode surfaces containing different adsorbed chelate molecules an increase in the sensor voltage depended on a combination of host-guest reactions and generally decreased in the following order: 5,10,15,20-tetrakis(N-methylpyridinium-4-yl-21H,23H-porphine, tetrakis(p-toluenesulfonate (TMPyP as a Cu2+ chelator and Cu2+ > 2-nitroso-5-[N-n-propyl-N-(3-sulfopropylamino]phenol (nitroso-PSAP as an Fe2+ chelator and Fe2+ > 4,7-diphenyl-1,10-phenanthrolinedisulfonic acid, disodium salt (BPDSA as an Fe2+ chelator and Fe2+ > 3-[3-(2,4-dimethylphenylcarbamoyl-2-hydroxynaphthalene-1-yl-azo]-4-hydroxybenzenesulfonic acid, sodium salt (XB-1 as a Mg2+ chelator

  1. A modeling process to understand complex system architectures

    Science.gov (United States)

    Robinson, Santiago Balestrini

    2009-12-01

    In recent decades, several tools have been developed by the armed forces, and their contractors, to test the capability of a force. These campaign level analysis tools, often times characterized as constructive simulations are generally expensive to create and execute, and at best they are extremely difficult to verify and validate. This central observation, that the analysts are relying more and more on constructive simulations to predict the performance of future networks of systems, leads to the two central objectives of this thesis: (1) to enable the quantitative comparison of architectures in terms of their ability to satisfy a capability without resorting to constructive simulations, and (2) when constructive simulations must be created, to quantitatively determine how to spend the modeling effort amongst the different system classes. The first objective led to Hypothesis A, the first main hypotheses, which states that by studying the relationships between the entities that compose an architecture, one can infer how well it will perform a given capability. The method used to test the hypothesis is based on two assumptions: (1) the capability can be defined as a cycle of functions, and that it (2) must be possible to estimate the probability that a function-based relationship occurs between any two types of entities. If these two requirements are met, then by creating random functional networks, different architectures can be compared in terms of their ability to satisfy a capability. In order to test this hypothesis, a novel process for creating representative functional networks of large-scale system architectures was developed. The process, named the Digraph Modeling for Architectures (DiMA), was tested by comparing its results to those of complex constructive simulations. Results indicate that if the inputs assigned to DiMA are correct (in the tests they were based on time-averaged data obtained from the ABM), DiMA is able to identify which of any two

  2. Chelating impact assessment of biological ad chemical chelates on metal extraction from contaminated soils

    International Nuclear Information System (INIS)

    Manwar, S.; Iram, S.

    2014-01-01

    Soil contamination is the result of uncontrolled waste dumping and poor practices by humans. Of all the pollutants heavy metals are of particular concern due to their atmospheric deposition, leaching capacity and non-biodegradability. Heavy metal containing effluent is discharged into the agricultural fields and water bodies. This results in the accumulation of heavy metals in soil and the crops grown on that soil. Studies have revealed detrimental impacts on soil fertility and the poor health of animals and humans. Phytoextraction is widely researched for remediation of heavy metal contaminated soil. To enhance the effect of phytoextraction heavy metals have to be available to the plants in soluble form. In this study the potential of different chelating agents was assessed in solubilizing the heavy metals making easy for plants to uptake them. For this purpose efficient chemical and biological chelating agent had to be identified. Along with that an optimum dose and application time for chemical chelating agent was determined. Ethylenediamine tetraacetic acid (EDTA), Diethylene triamine pentaacetic acid (DTPA), Nitriloacetic acid (NTA) were applied to the soil, containing Pb, Cr, Cu and Cd, at different concentrations and application time. Aspergillus niger and Aspergillus flavus were incubated in soil for different time periods. In correspondence with findings of the study, Pb and Cr were best solubilized by 5mM EDTA. For Cd and Cu 5mM DTPA carried out efficient chelation. NTA showed relatively inadequate solubilisation, although for Cr it performed equal to EDTA. A. niger and A. flavus instead of solubilizing adsorbed the metals in their biomass. Adsorption was mainly carried out by A. niger. (author)

  3. Equation-free model reduction for complex dynamical systems

    International Nuclear Information System (INIS)

    Le Maitre, O. P.; Mathelin, L.; Le Maitre, O. P.

    2010-01-01

    This paper presents a reduced model strategy for simulation of complex physical systems. A classical reduced basis is first constructed relying on proper orthogonal decomposition of the system. Then, unlike the alternative approaches, such as Galerkin projection schemes for instance, an equation-free reduced model is constructed. It consists in the determination of an explicit transformation, or mapping, for the evolution over a coarse time-step of the projection coefficients of the system state on the reduced basis. The mapping is expressed as an explicit polynomial transformation of the projection coefficients and is computed once and for all in a pre-processing stage using the detailed model equation of the system. The reduced system can then be advanced in time by successive applications of the mapping. The CPU cost of the method lies essentially in the mapping approximation which is performed offline, in a parallel fashion, and only once. Subsequent application of the mapping to perform a time-integration is carried out at a low cost thanks to its explicit character. Application of the method is considered for the 2-D flow around a circular cylinder. We investigate the effectiveness of the reduced model in rendering the dynamics for both asymptotic state and transient stages. It is shown that the method leads to a stable and accurate time-integration for only a fraction of the cost of a detailed simulation, provided that the mapping is properly approximated and the reduced basis remains relevant for the dynamics investigated. (authors)

  4. Chelating water-soluble polymers for waste minimization

    International Nuclear Information System (INIS)

    Smith, B.; Cournoyer, M.; Duran, B.; Ford, D.; Gibson, R.; Lin, M.; Meck, A.; Robinson, P.; Robison, T.

    1996-01-01

    Within the DOE complex and in industry there is a tremendous need for advanced metal ion recovery and waste minimization techniques. This project sought to employ capabilities for ligand-design and separations chemistry in which one can develop and evaluate water- soluble chelating polymers for recovering actinides and toxic metals from various process streams. Focus of this work was (1) to develop and select a set of water-soluble polymers suitable for a selected waste stream and (2) demonstrate this technology in 2 areas: removal of (a) actinides and toxic RCRA metals from waste water and (b) recovery of Cu and other precious metals from industrial process streams including from solid catalysts and aqueous waste streams. The R ampersand D was done in 4 phases for each of the 2 target areas: polymer synthesis for scaleup, equipment assembly, process demonstration at a DOE or industrial site, and advanced ligand/polymer synthesis. The TA- 50 site at Los Alamos was thought to be appropriate due to logistics and to its being representative of similar problems throughout the DOE complex

  5. Iminodiacetic acid functionalised organopolymer monoliths: application to the separation of metal cations by capillary high-performance chelation ion chromatography.

    Science.gov (United States)

    Moyna, Áine; Connolly, Damian; Nesterenko, Ekaterina; Nesterenko, Pavel N; Paull, Brett

    2013-03-01

    Lauryl methacrylate-co-ethylene dimethacrylate monoliths were polymerised within fused silica capillaries and subsequently photo-grafted with varying amounts of glycidyl methacrylate (GMA). The grafted monoliths were then further modified with iminodiacetic acid (IDA), resulting in a range of chelating ion-exchange monoliths of increasing capacity. The IDA functional groups were attached via ring opening of the epoxy group on the poly(GMA) structure. Increasing the amount of attached poly(GMA), via photo-grafting with increasing concentrations of GMA, from 15 to 35%, resulted in a proportional and controlled increase in the complexation capacity of the chelating monoliths. Scanning capacitively coupled contactless conductivity detection (sC(4)D) was used to characterise and verify homogenous distribution of the chelating ligand along the length of the capillaries non-invasively. Chelation ion chromatographic separations of selected transition and heavy metals were carried out, with retention factor data proportional to the concentration of grafted poly(GMA). Average peak efficiencies of close to 5,000 N/m were achieved, with the isocratic separation of Na, Mg(II), Mn(II), Co(II), Cd(II) and Zn(II) possible on a 250-mm-long monolith. Multiple monolithic columns produced to the same recipes gave RSD data for retention factors of ions). The monolithic chelating ion-exchanger was applied to the separation of alkaline earth and transition metal ions spiked in natural and potable waters.

  6. New Chelators for Low Temperature Al(18)F-Labeling of Biomolecules.

    Science.gov (United States)

    Cleeren, Frederik; Lecina, Joan; Billaud, Emilie M F; Ahamed, Muneer; Verbruggen, Alfons; Bormans, Guy M

    2016-03-16

    The Al(18)F labeling method is a relatively new approach that allows radiofluorination of biomolecules such as peptides and proteins in a one-step procedure and in aqueous solution. However, the chelation of the {Al(18)F}(2+) core with the macrocyclic chelators NOTA or NODA requires heating to 100-120 °C. Therefore, we have developed new polydentate ligands for the complexation of {Al(18)F}(2+) with good radiochemical yields at a temperature of 40 °C. The stability of the new Al(18)F-complexes was tested in phosphate buffered saline (PBS) at pH 7.4 and in rat serum. The stability of the Al(18)F-L3 complex was found to be comparable to that of the previously reported Al(18)F-NODA complex up to 60 min in rat serum. Moreover, the biodistribution of Al(18)F-L3 in healthy mice showed the absence of in vivo defluorination since no significant bone uptake was observed, whereas the major fraction of activity at 60 min p.i. was observed in liver and intestines, indicating hepatobiliary clearance of the radiolabeled ligand. The acyclic chelator H3L3 proved to be a good lead candidate for labeling of heat-sensitive biomolecules with fluorine-18. In order to obtain a better understanding of the different factors influencing the formation and stability of the complex, we carried out more in-depth experiments with ligand H3L3. As a proof of concept, we successfully conjugated the new AlF-chelator with the urea-based PSMA inhibitor Glu-NH-CO-NH-Lys to form Glu-NH-CO-NH-Lys(Ahx)L3, and a biodistribution study in healthy mice was performed with the Al(18)F-labeled construct. This new class of AlF-chelators may have a great impact on PET radiochemical space as it will stimulate the rapid development of new fluorine-18 labeled peptides and other heat-sensitive biomolecules.

  7. Educational complex of light-colored modeling of urban environment

    Directory of Open Access Journals (Sweden)

    Karpenko Vladimir E.

    2018-01-01

    Full Text Available Mechanisms, methodological tools and structure of a training complex of light-colored modeling of the urban environment are developed in this paper. The following results of the practical work of students are presented: light composition and installation, media facades, lighting of building facades, city streets and embankment. As a result of modeling, the structure of the light form is determined. Light-transmitting materials and causing characteristic optical illusions, light-visual and light-dynamic effects (video-dynamics and photostatics, basic compositional techniques of light form are revealed. The main elements of the light installation are studied, including a light projection, an electronic device, interactivity and relationality of the installation, and the mechanical device which becomes a part of the installation composition. The meaning of modern media facade technology is the transformation of external building structures and their facades into a changing information cover, into a media content translator using LED technology. Light tectonics and the light rhythm of the plastics of the architectural object are built up through point and local illumination, modeling of the urban ensemble assumes the structural interaction of several light building models with special light-composition techniques. When modeling the social and pedestrian environment, the lighting parameters depend on the scale of the chosen space and are adapted taking into account the visual perception of the pedestrian, and the atmospheric effects of comfort and safety of the environment are achieved with the help of special light compositional techniques. With the aim of realizing the tasks of light modeling, a methodology has been created, including the mechanisms of models, variability and complementarity. The perspectives of light modeling in the context of structural elements of the city, neuropsychology, wireless and bioluminescence technologies are proposed

  8. Potentiometric studies on mixed-ligand chelates of uranyl ion with carboxylic acid phenolic acids

    International Nuclear Information System (INIS)

    Bandiwadekar, S.P.; Chavar, A.M.

    1988-01-01

    Mixed ligand complexes of UO 2 2+ with bidentate carboxylic and phenolic acids have been studied potentiometrically at 30 ± 0.1degC and μ=0.2M (NaClO 4 ). 1:1 and 1:2 complexes of UO 2 2+ with phthalic acid (PTHA), maleic acid (MAE), malonic acid (MAL), quinolinic acid (QA), 5-sulphosalicylic acid (5-SSA), salicylic acid (SA), and only 1:1 complexes in the case of mandelic acid (MAD) have been detected. The formation of 1:1:1 mixed ligand complexes has been inferred from simultaneous equilibria in the present study. The values of ΔlogK, Ksub(DAL), Ksub(2LA) or Ksub(2AL) for the ternary complexes have been calculated. The stabilities of mixed ligand complexes depend on the size of the chelate ring and the stabilities of the binary complexes. (author). 15 refs

  9. Effects of iron(III)chelates on the solubility of heavy metals in calcareous soils

    Energy Technology Data Exchange (ETDEWEB)

    Ylivainio, Kari, E-mail: kari.ylivainio@mtt.f [Department of Applied Chemistry and Microbiology, FIN-00014 University of Helsinki (Finland)

    2010-10-15

    In this study I evaluated the effects of complexing agents on the solubility of heavy metals in an incubation experiment up to 56 days when complexing agents were applied as Fe-chelates (Fe-EDDS(S,S), Fe-EDDS(mix), Fe-EDTA and Fe-EDDHA) on calcareous soils at a level sufficient to correct Fe chlorosis (0.1 mmol kg{sup -1}). Of these ligands, EDDHA was the most efficient in keeping Fe in water-soluble form, and EDDS increased the solubility of Cu and Zn most, and only EDTA increased the solubility of Cd and Pb. EDTA increased the solubility of Ni steadily during the incubation period, equalling about 5-8% of the added EDTA concentration. [S,S]-EDDS was biodegraded within 56 days, whereas EDDS(mix) was less biodegradable. Ni-chelates were the most recalcitrant against biodegradation. The study shows that even a moderate input of chelates to soil increases the solubility of toxic heavy metals and their risk of leaching. - When correcting Fe chlorosis Fe-EDDS causes lower environmental concern than Fe-EDTA.

  10. Effects of iron(III)chelates on the solubility of heavy metals in calcareous soils

    International Nuclear Information System (INIS)

    Ylivainio, Kari

    2010-01-01

    In this study I evaluated the effects of complexing agents on the solubility of heavy metals in an incubation experiment up to 56 days when complexing agents were applied as Fe-chelates (Fe-EDDS(S,S), Fe-EDDS(mix), Fe-EDTA and Fe-EDDHA) on calcareous soils at a level sufficient to correct Fe chlorosis (0.1 mmol kg -1 ). Of these ligands, EDDHA was the most efficient in keeping Fe in water-soluble form, and EDDS increased the solubility of Cu and Zn most, and only EDTA increased the solubility of Cd and Pb. EDTA increased the solubility of Ni steadily during the incubation period, equalling about 5-8% of the added EDTA concentration. [S,S]-EDDS was biodegraded within 56 days, whereas EDDS(mix) was less biodegradable. Ni-chelates were the most recalcitrant against biodegradation. The study shows that even a moderate input of chelates to soil increases the solubility of toxic heavy metals and their risk of leaching. - When correcting Fe chlorosis Fe-EDDS causes lower environmental concern than Fe-EDTA.

  11. Effects of iron(III)chelates on the solubility of heavy metals in calcareous soils.

    Science.gov (United States)

    Ylivainio, Kari

    2010-10-01

    In this study I evaluated the effects of complexing agents on the solubility of heavy metals in an incubation experiment up to 56 days when complexing agents were applied as Fe-chelates (Fe-EDDS(S,S), Fe-EDDS(mix), Fe-EDTA and Fe-EDDHA) on calcareous soils at a level sufficient to correct Fe chlorosis (0.1 mmol kg(-1)). Of these ligands, EDDHA was the most efficient in keeping Fe in water-soluble form, and EDDS increased the solubility of Cu and Zn most, and only EDTA increased the solubility of Cd and Pb. EDTA increased the solubility of Ni steadily during the incubation period, equalling about 5-8% of the added EDTA concentration. [S,S]-EDDS was biodegraded within 56 days, whereas EDDS(mix) was less biodegradable. Ni-chelates were the most recalcitrant against biodegradation. The study shows that even a moderate input of chelates to soil increases the solubility of toxic heavy metals and their risk of leaching. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

  12. Adaptive Surface Modeling of Soil Properties in Complex Landforms

    Directory of Open Access Journals (Sweden)

    Wei Liu

    2017-06-01

    Full Text Available Abstract: Spatial discontinuity often causes poor accuracy when a single model is used for the surface modeling of soil properties in complex geomorphic areas. Here we present a method for adaptive surface modeling of combined secondary variables to improve prediction accuracy during the interpolation of soil properties (ASM-SP. Using various secondary variables and multiple base interpolation models, ASM-SP was used to interpolate soil K+ in a typical complex geomorphic area (Qinghai Lake Basin, China. Five methods, including inverse distance weighting (IDW, ordinary kriging (OK, and OK combined with different secondary variables (e.g., OK-Landuse, OK-Geology, and OK-Soil, were used to validate the proposed method. The mean error (ME, mean absolute error (MAE, root mean square error (RMSE, mean relative error (MRE, and accuracy (AC were used as evaluation indicators. Results showed that: (1 The OK interpolation result is spatially smooth and has a weak bull's-eye effect, and the IDW has a stronger ‘bull’s-eye’ effect, relatively. They both have obvious deficiencies in depicting spatial variability of soil K+. (2 The methods incorporating combinations of different secondary variables (e.g., ASM-SP, OK-Landuse, OK-Geology, and OK-Soil were associated with lower estimation bias. Compared with IDW, OK, OK-Landuse, OK-Geology, and OK-Soil, the accuracy of ASM-SP increased by 13.63%, 10.85%, 9.98%, 8.32%, and 7.66%, respectively. Furthermore, ASM-SP was more stable, with lower MEs, MAEs, RMSEs, and MREs. (3 ASM-SP presents more details than others in the abrupt boundary, which can render the result consistent with the true secondary variables. In conclusion, ASM-SP can not only consider the nonlinear relationship between secondary variables and soil properties, but can also adaptively combine the advantages of multiple models, which contributes to making the spatial interpolation of soil K+ more reasonable.

  13. Modeling Cu{sup 2+}-Aβ complexes from computational approaches

    Energy Technology Data Exchange (ETDEWEB)

    Alí-Torres, Jorge [Departamento de Química, Universidad Nacional de Colombia- Sede Bogotá, 111321 (Colombia); Mirats, Andrea; Maréchal, Jean-Didier; Rodríguez-Santiago, Luis; Sodupe, Mariona, E-mail: Mariona.Sodupe@uab.cat [Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona (Spain)

    2015-09-15

    Amyloid plaques formation and oxidative stress are two key events in the pathology of the Alzheimer disease (AD), in which metal cations have been shown to play an important role. In particular, the interaction of the redox active Cu{sup 2+} metal cation with Aβ has been found to interfere in amyloid aggregation and to lead to reactive oxygen species (ROS). A detailed knowledge of the electronic and molecular structure of Cu{sup 2+}-Aβ complexes is thus important to get a better understanding of the role of these complexes in the development and progression of the AD disease. The computational treatment of these systems requires a combination of several available computational methodologies, because two fundamental aspects have to be addressed: the metal coordination sphere and the conformation adopted by the peptide upon copper binding. In this paper we review the main computational strategies used to deal with the Cu{sup 2+}-Aβ coordination and build plausible Cu{sup 2+}-Aβ models that will afterwards allow determining physicochemical properties of interest, such as their redox potential.

  14. Modeling and simulation of complex systems a framework for efficient agent-based modeling and simulation

    CERN Document Server

    Siegfried, Robert

    2014-01-01

    Robert Siegfried presents a framework for efficient agent-based modeling and simulation of complex systems. He compares different approaches for describing structure and dynamics of agent-based models in detail. Based on this evaluation the author introduces the "General Reference Model for Agent-based Modeling and Simulation" (GRAMS). Furthermore he presents parallel and distributed simulation approaches for execution of agent-based models -from small scale to very large scale. The author shows how agent-based models may be executed by different simulation engines that utilize underlying hard

  15. Wind Tunnel Modeling Of Wind Flow Over Complex Terrain

    Science.gov (United States)

    Banks, D.; Cochran, B.

    2010-12-01

    This presentation will describe the finding of an atmospheric boundary layer (ABL) wind tunnel study conducted as part of the Bolund Experiment. This experiment was sponsored by Risø DTU (National Laboratory for Sustainable Energy, Technical University of Denmark) during the fall of 2009 to enable a blind comparison of various air flow models in an attempt to validate their performance in predicting airflow over complex terrain. Bohlund hill sits 12 m above the water level at the end of a narrow isthmus. The island features a steep escarpment on one side, over which the airflow can be expected to separate. The island was equipped with several anemometer towers, and the approach flow over the water was well characterized. This study was one of only two only physical model studies included in the blind model comparison, the other being a water plume study. The remainder were computational fluid dynamics (CFD) simulations, including both RANS and LES. Physical modeling of air flow over topographical features has been used since the middle of the 20th century, and the methods required are well understood and well documented. Several books have been written describing how to properly perform ABL wind tunnel studies, including ASCE manual of engineering practice 67. Boundary layer wind tunnel tests are the only modelling method deemed acceptable in ASCE 7-10, the most recent edition of the American Society of Civil Engineers standard that provides wind loads for buildings and other structures for buildings codes across the US. Since the 1970’s, most tall structures undergo testing in a boundary layer wind tunnel to accurately determine the wind induced loading. When compared to CFD, the US EPA considers a properly executed wind tunnel study to be equivalent to a CFD model with infinitesimal grid resolution and near infinite memory. One key reason for this widespread acceptance is that properly executed ABL wind tunnel studies will accurately simulate flow separation

  16. Toxicological risk assessment of complex mixtures through the Wtox model

    Directory of Open Access Journals (Sweden)

    William Gerson Matias

    2015-01-01

    Full Text Available Mathematical models are important tools for environmental management and risk assessment. Predictions about the toxicity of chemical mixtures must be enhanced due to the complexity of eects that can be caused to the living species. In this work, the environmental risk was accessed addressing the need to study the relationship between the organism and xenobiotics. Therefore, ve toxicological endpoints were applied through the WTox Model, and with this methodology we obtained the risk classication of potentially toxic substances. Acute and chronic toxicity, citotoxicity and genotoxicity were observed in the organisms Daphnia magna, Vibrio scheri and Oreochromis niloticus. A case study was conducted with solid wastes from textile, metal-mechanic and pulp and paper industries. The results have shown that several industrial wastes induced mortality, reproductive eects, micronucleus formation and increases in the rate of lipid peroxidation and DNA methylation of the organisms tested. These results, analyzed together through the WTox Model, allowed the classication of the environmental risk of industrial wastes. The evaluation showed that the toxicological environmental risk of the samples analyzed can be classied as signicant or critical.

  17. Integrated modeling tool for performance engineering of complex computer systems

    Science.gov (United States)

    Wright, Gary; Ball, Duane; Hoyt, Susan; Steele, Oscar

    1989-01-01

    This report summarizes Advanced System Technologies' accomplishments on the Phase 2 SBIR contract NAS7-995. The technical objectives of the report are: (1) to develop an evaluation version of a graphical, integrated modeling language according to the specification resulting from the Phase 2 research; and (2) to determine the degree to which the language meets its objectives by evaluating ease of use, utility of two sets of performance predictions, and the power of the language constructs. The technical approach followed to meet these objectives was to design, develop, and test an evaluation prototype of a graphical, performance prediction tool. The utility of the prototype was then evaluated by applying it to a variety of test cases found in the literature and in AST case histories. Numerous models were constructed and successfully tested. The major conclusion of this Phase 2 SBIR research and development effort is that complex, real-time computer systems can be specified in a non-procedural manner using combinations of icons, windows, menus, and dialogs. Such a specification technique provides an interface that system designers and architects find natural and easy to use. In addition, PEDESTAL's multiview approach provides system engineers with the capability to perform the trade-offs necessary to produce a design that meets timing performance requirements. Sample system designs analyzed during the development effort showed that models could be constructed in a fraction of the time required by non-visual system design capture tools.

  18. Atmospheric dispersion modelling over complex terrain at small scale

    Science.gov (United States)

    Nosek, S.; Janour, Z.; Kukacka, L.; Jurcakova, K.; Kellnerova, R.; Gulikova, E.

    2014-03-01

    Previous study concerned of qualitative modelling neutrally stratified flow over open-cut coal mine and important surrounding topography at meso-scale (1:9000) revealed an important area for quantitative modelling of atmospheric dispersion at small-scale (1:3300). The selected area includes a necessary part of the coal mine topography with respect to its future expansion and surrounding populated areas. At this small-scale simultaneous measurement of velocity components and concentrations in specified points of vertical and horizontal planes were performed by two-dimensional Laser Doppler Anemometry (LDA) and Fast-Response Flame Ionization Detector (FFID), respectively. The impact of the complex terrain on passive pollutant dispersion with respect to the prevailing wind direction was observed and the prediction of the air quality at populated areas is discussed. The measured data will be used for comparison with another model taking into account the future coal mine transformation. Thus, the impact of coal mine transformation on pollutant dispersion can be observed.

  19. Complex accident scenarios modelled and analysed by Stochastic Petri Nets

    International Nuclear Information System (INIS)

    Nývlt, Ondřej; Haugen, Stein; Ferkl, Lukáš

    2015-01-01

    This paper is focused on the usage of Petri nets for an effective modelling and simulation of complicated accident scenarios, where an order of events can vary and some events may occur anywhere in an event chain. These cases are hardly manageable by traditional methods as event trees – e.g. one pivotal event must be often inserted several times into one branch of the tree. Our approach is based on Stochastic Petri Nets with Predicates and Assertions and on an idea, which comes from the area of Programmable Logic Controllers: an accidental scenario is described as a net of interconnected blocks, which represent parts of the scenario. So the scenario is firstly divided into parts, which are then modelled by Petri nets. Every block can be easily interconnected with other blocks by input/output variables to create complex ones. In the presented approach, every event or a part of a scenario is modelled only once, independently on a number of its occurrences in the scenario. The final model is much more transparent then the corresponding event tree. The method is shown in two case studies, where the advanced one contains a dynamic behavior. - Highlights: • Event & Fault trees have problems with scenarios where an order of events can vary. • Paper presents a method for modelling and analysis of dynamic accident scenarios. • The presented method is based on Petri nets. • The proposed method solves mentioned problems of traditional approaches. • The method is shown in two case studies: simple and advanced (with dynamic behavior)

  20. 3D modeling and visualization software for complex geometries

    International Nuclear Information System (INIS)

    Guse, Guenter; Klotzbuecher, Michael; Mohr, Friedrich

    2011-01-01

    The reactor safety depends on reliable nondestructive testing of reactor components. For 100% detection probability of flaws and the determination of their size using ultrasonic methods the ultrasonic waves have to hit the flaws within a specific incidence and squint angle. For complex test geometries like testing of nozzle welds from the outside of the component these angular ranges can only be determined using elaborate mathematical calculations. The authors developed a 3D modeling and visualization software tool that allows to integrate and present ultrasonic measuring data into the 3D geometry. The software package was verified using 1:1 test samples (example: testing of the nozzle edge of the feedwater nozzle of a steam generator from the outside; testing of the reactor pressure vessel nozzle edge from the inside).

  1. The inherent complexity in nonlinear business cycle model in resonance

    International Nuclear Information System (INIS)

    Ma Junhai; Sun Tao; Liu Lixia

    2008-01-01

    Based on Abraham C.-L. Chian's research, we applied nonlinear dynamic system theory to study the first-order and second-order approximate solutions to one category of the nonlinear business cycle model in resonance condition. We have also analyzed the relation between amplitude and phase of second-order approximate solutions as well as the relation between outer excitements' amplitude, frequency approximate solutions, and system bifurcation parameters. Then we studied the system quasi-periodical solutions, annulus periodical solutions and the path leading to system bifurcation and chaotic state with different parameter combinations. Finally, we conducted some numerical simulations for various complicated circumstances. Therefore this research will lay solid foundation for detecting the complexity of business cycles and systems in the future

  2. Glyphosate, a chelating agent-relevant for ecological risk assessment?

    Science.gov (United States)

    Mertens, Martha; Höss, Sebastian; Neumann, Günter; Afzal, Joshua; Reichenbecher, Wolfram

    2018-02-01

    Glyphosate-based herbicides (GBHs), consisting of glyphosate and formulants, are the most frequently applied herbicides worldwide. The declared active ingredient glyphosate does not only inhibit the EPSPS but is also a chelating agent that binds macro- and micronutrients, essential for many plant processes and pathogen resistance. GBH treatment may thus impede uptake and availability of macro- and micronutrients in plants. The present study investigated whether this characteristic of glyphosate could contribute to adverse effects of GBH application in the environment and to human health. According to the results, it has not been fully elucidated whether the chelating activity of glyphosate contributes to the toxic effects on plants and potentially on plant-microorganism interactions, e.g., nitrogen fixation of leguminous plants. It is also still open whether the chelating property of glyphosate is involved in the toxic effects on organisms other than plants, described in many papers. By changing the availability of essential as well as toxic metals that are bound to soil particles, the herbicide might also impact soil life, although the occurrence of natural chelators with considerably higher chelating potentials makes an additional impact of glyphosate for most metals less likely. Further research should elucidate the role of glyphosate (and GBH) as a chelator, in particular, as this is a non-specific property potentially affecting many organisms and processes. In the process of reevaluation of glyphosate its chelating activity has hardly been discussed.

  3. Chelation: Harnessing and Enhancing Heavy Metal Detoxification—A Review

    Directory of Open Access Journals (Sweden)

    Margaret E. Sears

    2013-01-01

    Full Text Available Toxic metals such as arsenic, cadmium, lead, and mercury are ubiquitous, have no beneficial role in human homeostasis, and contribute to noncommunicable chronic diseases. While novel drug targets for chronic disease are eagerly sought, potentially helpful agents that aid in detoxification of toxic elements, chelators, have largely been restricted to overt acute poisoning. Chelation, that is multiple coordination bonds between organic molecules and metals, is very common in the body and at the heart of enzymes with a metal cofactor such as copper or zinc. Peptides glutathione and metallothionein chelate both essential and toxic elements as they are sequestered, transported, and excreted. Enhancing natural chelation detoxification pathways, as well as use of pharmaceutical chelators against heavy metals are reviewed. Historical adverse outcomes with chelators, lessons learned in the art of using them, and successes using chelation to ameliorate renal, cardiovascular, and neurological conditions highlight the need for renewed attention to simple, safe, inexpensive interventions that offer potential to stem the tide of debilitating, expensive chronic disease.

  4. Screening of chelating ligands to enhance mercury accumulation from historically mercury-contaminated soils for phytoextraction.

    Science.gov (United States)

    Wang, Jianxu; Xia, Jicheng; Feng, Xinbin

    2017-01-15

    Screening of optimal chelating ligands which not only have high capacities to enhance plant uptake of mercury (Hg) from soil but also can decrease bioavailable Hg concentration in soil is necessary to establish a viable chemically-assisted phytoextraction. Therefore, Brassica juncea was exposed to historically Hg-contaminated soil (total Hg, 90 mg kg -1 ) to investigate the efficiency of seven chelating agents [ammonium thiosulphate, sodium thiosulphate, ammonium sulfate, ammonium chloride, sodium nitrate, ethylenediaminetetraacetic acid (EDTA), and sodium sulfite] at enhancing Hg phytoextraction; the leaching of bioavailable Hg caused by these chelating agents was also investigated. The Hg concentration in control (treated with double-distilled water) plant tissues was below 1 mg kg -1 . The remarkably higher Hg concentration was found in plants receiving ammonium thiosulphate and sodium sulfite treatments. The bioaccumulation factors and translocation factors of ammonium thiosulphate and sodium sulfite treatments were significantly higher than those of the other treatments. The more efficient uptake of Hg by plants upon treatment with ammonium thiosulphate and sodium sulfite compared to the other treatments might be explained by the formation of special Hg-thiosulphate complexes that could be preferentially taken up by the roots and transported in plant tissues. The application of sulfite significantly increased bioavailable Hg concentration in soil compared with that in initial soil and control soil, whereas ammonium thiosulphate significantly decreased bioavailable Hg concentration. The apparent decrease of bioavailable Hg in ammonium thiosulphate-treated soil compared with that in sodium sulfite-treated soil might be attributable to the unstable Hg-thiosulphate complexes formed between thiosulphate and Hg; they could react to produce less bioavailable Hg in the soil. The results of this study indicate that ammonium thiosulphate may be an optimal chelating

  5. Phosphinic acid functionalized polyazacycloalkane chelators for radiodiagnostics and radiotherapeutics: unique characteristics and applications.

    Science.gov (United States)

    Notni, Johannes; Šimeček, Jakub; Wester, Hans-Jürgen

    2014-06-01

    Given the wide application of positron emission tomography (PET), positron-emitting metal radionuclides have received much attention recently. Of these, gallium-68 has become particularly popular, as it is the only PET nuclide commercially available from radionuclide generators, therefore allowing local production of PET radiotracers independent of an on-site cyclotron. Hence, interest in optimized bifunctional chelators for the elaboration of (68) Ga-labeled bioconjugates has been rekindled as well, resulting in the development of improved triazacyclononane-triphosphinate (TRAP) ligand structures. The most remarkable features of these ligands are unparalleled selectivity for Ga(III) , rapid Ga(III) complexation kinetics, extraordinarily high thermodynamic stability, and kinetic inertness of the respective Ga(III) chelates. As a result, TRAP chelators exhibit very favorable (68) Ga-labeling properties. Based on the scaffolds NOPO (1,4,7-triazacyclononane-1,4-bis[methylene(hydroxymethyl)phosphinic acid]-7-[methylene(2-carboxyethyl)phosphinic acid]) and TRAP-Pr, tailored for convenient preparation of (68) Ga-labeled monomeric and multimeric bioconjugates, a variety of novel (68) Ga radiopharmaceuticals have been synthesized. These include bisphosphonates, somatostatin receptor ligands, prostate-specific membrane antigen (PSMA)-targeting peptides, and cyclic RGD pentapeptides, for in vivo PET imaging of bone, neuroendocrine tumors, prostate cancer, and integrin expression, respectively. Furthermore, TRAP-based (68) Ga-labeled gadolinium(III) complexes have been proposed as bimodal probes for PET/MRI, and a cyclen-based analogue of TRAP-Pr has been suggested for the elaboration of targeted radiotherapeutics comprising radiolanthanide ions. Thus, polyazacycloalkane-based polyphosphinic acid chelators are a powerful toolbox for pharmaceutical research, particularly for the development of (68) Ga radiopharmaceuticals. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Complex Environmental Data Modelling Using Adaptive General Regression Neural Networks

    Science.gov (United States)

    Kanevski, Mikhail

    2015-04-01

    The research deals with an adaptation and application of Adaptive General Regression Neural Networks (GRNN) to high dimensional environmental data. GRNN [1,2,3] are efficient modelling tools both for spatial and temporal data and are based on nonparametric kernel methods closely related to classical Nadaraya-Watson estimator. Adaptive GRNN, using anisotropic kernels, can be also applied for features selection tasks when working with high dimensional data [1,3]. In the present research Adaptive GRNN are used to study geospatial data predictability and relevant feature selection using both simulated and real data case studies. The original raw data were either three dimensional monthly precipitation data or monthly wind speeds embedded into 13 dimensional space constructed by geographical coordinates and geo-features calculated from digital elevation model. GRNN were applied in two different ways: 1) adaptive GRNN with the resulting list of features ordered according to their relevancy; and 2) adaptive GRNN applied to evaluate all possible models N [in case of wind fields N=(2^13 -1)=8191] and rank them according to the cross-validation error. In both cases training were carried out applying leave-one-out procedure. An important result of the study is that the set of the most relevant features depends on the month (strong seasonal effect) and year. The predictabilities of precipitation and wind field patterns, estimated using the cross-validation and testing errors of raw and shuffled data, were studied in detail. The results of both approaches were qualitatively and quantitatively compared. In conclusion, Adaptive GRNN with their ability to select features and efficient modelling of complex high dimensional data can be widely used in automatic/on-line mapping and as an integrated part of environmental decision support systems. 1. Kanevski M., Pozdnoukhov A., Timonin V. Machine Learning for Spatial Environmental Data. Theory, applications and software. EPFL Press

  7. Elements of complexity in subsurface modeling, exemplified with three case studies

    Energy Technology Data Exchange (ETDEWEB)

    Freedman, Vicky L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Truex, Michael J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Rockhold, Mark [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bacon, Diana H. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Freshley, Mark D. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wellman, Dawn M. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2017-04-03

    There are complexity elements to consider when applying subsurface flow and transport models to support environmental analyses. Modelers balance the benefits and costs of modeling along the spectrum of complexity, taking into account the attributes of more simple models (e.g., lower cost, faster execution, easier to explain, less mechanistic) and the attributes of more complex models (higher cost, slower execution, harder to explain, more mechanistic and technically defensible). In this paper, modeling complexity is examined with respect to considering this balance. The discussion of modeling complexity is organized into three primary elements: 1) modeling approach, 2) description of process, and 3) description of heterogeneity. Three examples are used to examine these complexity elements. Two of the examples use simulations generated from a complex model to develop simpler models for efficient use in model applications. The first example is designed to support performance evaluation of soil vapor extraction remediation in terms of groundwater protection. The second example investigates the importance of simulating different categories of geochemical reactions for carbon sequestration and selecting appropriate simplifications for use in evaluating sequestration scenarios. In the third example, the modeling history for a uranium-contaminated site demonstrates that conservative parameter estimates were inadequate surrogates for complex, critical processes and there is discussion on the selection of more appropriate model complexity for this application. All three examples highlight how complexity considerations are essential to create scientifically defensible models that achieve a balance between model simplification and complexity.

  8. An artificial intelligence tool for complex age-depth models

    Science.gov (United States)

    Bradley, E.; Anderson, K. A.; de Vesine, L. R.; Lai, V.; Thomas, M.; Nelson, T. H.; Weiss, I.; White, J. W. C.

    2017-12-01

    CSciBox is an integrated software system for age modeling of paleoenvironmental records. It incorporates an array of data-processing and visualization facilities, ranging from 14C calibrations to sophisticated interpolation tools. Using CSciBox's GUI, a scientist can build custom analysis pipelines by composing these built-in components or adding new ones. Alternatively, she can employ CSciBox's automated reasoning engine, Hobbes, which uses AI techniques to perform an in-depth, autonomous exploration of the space of possible age-depth models and presents the results—both the models and the reasoning that was used in constructing and evaluating them—to the user for her inspection. Hobbes accomplishes this using a rulebase that captures the knowledge of expert geoscientists, which was collected over the course of more than 100 hours of interviews. It works by using these rules to generate arguments for and against different age-depth model choices for a given core. Given a marine-sediment record containing uncalibrated 14C dates, for instance, Hobbes tries CALIB-style calibrations using a choice of IntCal curves, with reservoir age correction values chosen from the 14CHRONO database using the lat/long information provided with the core, and finally composes the resulting age points into a full age model using different interpolation methods. It evaluates each model—e.g., looking for outliers or reversals—and uses that information to guide the next steps of its exploration, and presents the results to the user in human-readable form. The most powerful of CSciBox's built-in interpolation methods is BACON, a Bayesian sedimentation-rate algorithm—a powerful but complex tool that can be difficult to use. Hobbes adjusts BACON's many parameters autonomously to match the age model to the expectations of expert geoscientists, as captured in its rulebase. It then checks the model against the data and iteratively re-calculates until it is a good fit to the data.

  9. Mixed and chelated waste test programs with bitumen solidification

    International Nuclear Information System (INIS)

    Simpson, S.I.; Morris, M.; Vidal, H.

    1988-01-01

    This paper presents the results of bitumen solidification tests on mixed wastes and chelated wastes. The French Atomic Energy Commission (CEA) performed demonstration tests on radioactive wastes contaminated with chelating agents for Associated Technologies, Inc. (ATI). The chelated wastes were produced and concentrated by Commonwealth Edison Co. as a result of reactor decontamination at Dresden Nuclear Station, Unit 1. Law Engineering in Charlotte, N. C. produced samples and performed tests on simulated heavy metal laden radioactive waste (mixed) to demonstrate the quality of the bituminous product. The simulation is intended to represent waste produced at Oak Ridge National Labs operated by Martin-Marietta

  10. Dynamics of vortices in complex wakes: Modeling, analysis, and experiments

    Science.gov (United States)

    Basu, Saikat

    The thesis develops singly-periodic mathematical models for complex laminar wakes which are formed behind vortex-shedding bluff bodies. These wake structures exhibit a variety of patterns as the bodies oscillate or are in close proximity of one another. The most well-known formation comprises two counter-rotating vortices in each shedding cycle and is popularly known as the von Karman vortex street. Of the more complex configurations, as a specific example, this thesis investigates one of the most commonly occurring wake arrangements, which consists of two pairs of vortices in each shedding period. The paired vortices are, in general, counter-rotating and belong to a more general definition of the 2P mode, which involves periodic release of four vortices into the flow. The 2P arrangement can, primarily, be sub-classed into two types: one with a symmetric orientation of the two vortex pairs about the streamwise direction in a periodic domain and the other in which the two vortex pairs per period are placed in a staggered geometry about the wake centerline. The thesis explores the governing dynamics of such wakes and characterizes the corresponding relative vortex motion. In general, for both the symmetric as well as the staggered four vortex periodic arrangements, the thesis develops two-dimensional potential flow models (consisting of an integrable Hamiltonian system of point vortices) that consider spatially periodic arrays of four vortices with their strengths being +/-Gamma1 and +/-Gamma2. Vortex formations observed in the experiments inspire the assumed spatial symmetry. The models demonstrate a number of dynamic modes that are classified using a bifurcation analysis of the phase space topology, consisting of level curves of the Hamiltonian. Despite the vortex strengths in each pair being unequal in magnitude, some initial conditions lead to relative equilibrium when the vortex configuration moves with invariant size and shape. The scaled comparisons of the

  11. Are Model Transferability And Complexity Antithetical? Insights From Validation of a Variable-Complexity Empirical Snow Model in Space and Time

    Science.gov (United States)

    Lute, A. C.; Luce, Charles H.

    2017-11-01

    The related challenges of predictions in ungauged basins and predictions in ungauged climates point to the need to develop environmental models that are transferable across both space and time. Hydrologic modeling has historically focused on modelling one or only a few basins using highly parameterized conceptual or physically based models. However, model parameters and structures have been shown to change significantly when calibrated to new basins or time periods, suggesting that model complexity and model transferability may be antithetical. Empirical space-for-time models provide a framework within which to assess model transferability and any tradeoff with model complexity. Using 497 SNOTEL sites in the western U.S., we develop space-for-time models of April 1 SWE and Snow Residence Time based on mean winter temperature and cumulative winter precipitation. The transferability of the models to new conditions (in both space and time) is assessed using non-random cross-validation tests with consideration of the influence of model complexity on transferability. As others have noted, the algorithmic empirical models transfer best when minimal extrapolation in input variables is required. Temporal split-sample validations use pseudoreplicated samples, resulting in the selection of overly complex models, which has implications for the design of hydrologic model validation tests. Finally, we show that low to moderate complexity models transfer most successfully to new conditions in space and time, providing empirical confirmation of the parsimony principal.

  12. Robustness and Optimization of Complex Networks : Reconstructability, Algorithms and Modeling

    NARCIS (Netherlands)

    Liu, D.

    2013-01-01

    The infrastructure networks, including the Internet, telecommunication networks, electrical power grids, transportation networks (road, railway, waterway, and airway networks), gas networks and water networks, are becoming more and more complex. The complex infrastructure networks are crucial to our

  13. Analysis of a Mouse Skin Model of Tuberous Sclerosis Complex.

    Directory of Open Access Journals (Sweden)

    Yanan Guo

    Full Text Available Tuberous Sclerosis Complex (TSC is an autosomal dominant tumor suppressor gene syndrome in which patients develop several types of tumors, including facial angiofibroma, subungual fibroma, Shagreen patch, angiomyolipomas, and lymphangioleiomyomatosis. It is due to inactivating mutations in TSC1 or TSC2. We sought to generate a mouse model of one or more of these tumor types by targeting deletion of the Tsc1 gene to fibroblasts using the Fsp-Cre allele. Mutant, Tsc1ccFsp-Cre+ mice survived a median of nearly a year, and developed tumors in multiple sites but did not develop angiomyolipoma or lymphangioleiomyomatosis. They did develop a prominent skin phenotype with marked thickening of the dermis with accumulation of mast cells, that was minimally responsive to systemic rapamycin therapy, and was quite different from the pathology seen in human TSC skin lesions. Recombination and loss of Tsc1 was demonstrated in skin fibroblasts in vivo and in cultured skin fibroblasts. Loss of Tsc1 in fibroblasts in mice does not lead to a model of angiomyolipoma or lymphangioleiomyomatosis.

  14. Entropies from Markov Models as Complexity Measures of Embedded Attractors

    Directory of Open Access Journals (Sweden)

    Julián D. Arias-Londoño

    2015-06-01

    Full Text Available This paper addresses the problem of measuring complexity from embedded attractors as a way to characterize changes in the dynamical behavior of different types of systems with a quasi-periodic behavior by observing their outputs. With the aim of measuring the stability of the trajectories of the attractor along time, this paper proposes three new estimations of entropy that are derived from a Markov model of the embedded attractor. The proposed estimators are compared with traditional nonparametric entropy measures, such as approximate entropy, sample entropy and fuzzy entropy, which only take into account the spatial dimension of the trajectory. The method proposes the use of an unsupervised algorithm to find the principal curve, which is considered as the “profile trajectory”, that will serve to adjust the Markov model. The new entropy measures are evaluated using three synthetic experiments and three datasets of physiological signals. In terms of consistency and discrimination capabilities, the results show that the proposed measures perform better than the other entropy measures used for comparison purposes.

  15. Electromagnetic modelling of Ground Penetrating Radar responses to complex targets

    Science.gov (United States)

    Pajewski, Lara; Giannopoulos, Antonis

    2014-05-01

    This work deals with the electromagnetic modelling of composite structures for Ground Penetrating Radar (GPR) applications. It was developed within the Short-Term Scientific Mission ECOST-STSM-TU1208-211013-035660, funded by COST Action TU1208 "Civil Engineering Applications of Ground Penetrating Radar". The Authors define a set of test concrete structures, hereinafter called cells. The size of each cell is 60 x 100 x 18 cm and the content varies with growing complexity, from a simple cell with few rebars of different diameters embedded in concrete at increasing depths, to a final cell with a quite complicated pattern, including a layer of tendons between two overlying meshes of rebars. Other cells, of intermediate complexity, contain pvc ducts (air filled or hosting rebars), steel objects commonly used in civil engineering (as a pipe, an angle bar, a box section and an u-channel), as well as void and honeycombing defects. One of the cells has a steel mesh embedded in it, overlying two rebars placed diagonally across the comers of the structure. Two cells include a couple of rebars bent into a right angle and placed on top of each other, with a square/round circle lying at the base of the concrete slab. Inspiration for some of these cells is taken from the very interesting experimental work presented in Ref. [1]. For each cell, a subset of models with growing complexity is defined, starting from a simple representation of the cell and ending with a more realistic one. In particular, the model's complexity increases from the geometrical point of view, as well as in terms of how the constitutive parameters of involved media and GPR antennas are described. Some cells can be simulated in both two and three dimensions; the concrete slab can be approximated as a finite-thickness layer having infinite extension on the transverse plane, thus neglecting how edges affect radargrams, or else its finite size can be fully taken into account. The permittivity of concrete can be

  16. Finite element modeling of piezoelectric elements with complex electrode configuration

    International Nuclear Information System (INIS)

    Paradies, R; Schläpfer, B

    2009-01-01

    It is well known that the material properties of piezoelectric materials strongly depend on the state of polarization of the individual element. While an unpolarized material exhibits mechanically isotropic material properties in the absence of global piezoelectric capabilities, the piezoelectric material properties become transversally isotropic with respect to the polarization direction after polarization. Therefore, for evaluating piezoelectric elements the material properties, including the coupling between the mechanical and the electromechanical behavior, should be addressed correctly. This is of special importance for the micromechanical description of piezoelectric elements with interdigitated electrodes (IDEs). The best known representatives of this group are active fiber composites (AFCs), macro fiber composites (MFCs) and the radial field diaphragm (RFD), respectively. While the material properties are available for a piezoelectric wafer with a homogeneous polarization perpendicular to its plane as postulated in the so-called uniform field model (UFM), the same information is missing for piezoelectric elements with more complex electrode configurations like the above-mentioned ones with IDEs. This is due to the inhomogeneous field distribution which does not automatically allow for the correct assignment of the material, i.e. orientation and property. A variation of the material orientation as well as the material properties can be accomplished by including the polarization process of the piezoelectric transducer in the finite element (FE) simulation prior to the actual load case to be investigated. A corresponding procedure is presented which automatically assigns the piezoelectric material properties, e.g. elasticity matrix, permittivity, and charge vector, for finite element models (FEMs) describing piezoelectric transducers according to the electric field distribution (field orientation and strength) in the structure. A corresponding code has been

  17. Assessment of the Efficacy of Chelate-Assisted Phytoextraction of Lead by Coffeeweed (Sesbania exaltata Raf.

    Directory of Open Access Journals (Sweden)

    Gloria Miller

    2008-12-01

    Full Text Available Lead (Pb, depending upon the reactant surface, pH, redox potential and other factors can bind tightly to the soil with a retention time of many centuries. Soil-metal interactions by sorption, precipitation and complexation processes, and differences between plant species in metal uptake efficiency, transport, and susceptibility make a general prediction of soil metal bioavailability and risks of plant metal toxicity difficult. Moreover, the tight binding characteristic of Pb to soils and plant materials make a significant portion of Pb unavailable for uptake by plants. This experiment was conducted to determine whether the addition of ethylenediaminetetraacetic acid (EDTA, ethylene glycol tetraacetic acid (EGTA, or acetic acid (HAc can enhance the phytoextraction of Pb by making the Pb soluble and more bioavailable for uptake by coffeeweed (Sesbania exaltata Raf.. Also we wanted to assess the efficacy of chelates in facilitating translocation of the metal into the above-ground biomass of this plant. To test the effect of chelates on Pb solubility, 2 g of Pb-spiked soil (1000 mg Pb/kg dry soil were added to each 15 mL centrifuge tube. Chelates (EDTA, EGTA, HAc in a 1:1 ratio with the metal, or distilled deionized water were then added. Samples were shaken on a platform shaker then centrifuged at the end of several time periods. Supernatants were filtered with a 0.45 μm filter and quantified by inductively coupled plasma-optical emission spectrometry (ICP-OES to determine soluble Pb concentrations. Results revealed that EDTA was the most effective in bringing Pb into solution, and that maximum solubility was reached 6 days after chelate amendment. Additionally, a greenhouse experiment was conducted by planting Sesbania seeds in plastic tubes containing top soil and peat (2:1, v:v spiked with various levels (0, 1000, 2000 mg Pb/kg dry soil of lead nitrate. At six weeks after emergence, aqueous solutions of EDTA and/or HAc (in a 1:1 ratio

  18. Facing urban complexity : towards cognitive modelling. Part 1. Modelling as a cognitive mediator

    Directory of Open Access Journals (Sweden)

    Sylvie Occelli

    2002-03-01

    Full Text Available Over the last twenty years, complexity issues have been a central theme of enquiry for the modelling field. Whereas contributing to both a critical revisiting of the existing methods and opening new ways of reasoning, the effectiveness (and sense of modelling activity was rarely questioned. Acknowledgment of complexity however has been a fruitful spur new and more sophisticated methods in order to improve understanding and advance geographical sciences. However its contribution to tackle urban problems in everyday life has been rather poor and mainly limited to rhetorical claims about the potentialities of the new approach. We argue that although complexity has put the classical modelling activity in serious distress, it is disclosing new potentialities, which are still largely unnoticed. These are primarily related to what the authors has called the structural cognitive shift, which involves both the contents and role of modelling activity. This paper is a first part of a work aimed to illustrate the main features of this shift and discuss its main consequences on the modelling activity. We contend that a most relevant aspect of novelty lies in the new role of modelling as a cognitive mediator, i.e. as a kind of interface between the various components of a modelling process and the external environment to which a model application belongs.

  19. Realistic modelling of observed seismic motion in complex sedimentary basins

    International Nuclear Information System (INIS)

    Faeh, D.; Panza, G.F.

    1994-03-01

    Three applications of a numerical technique are illustrated to model realistically the seismic ground motion for complex two-dimensional structures. First we consider a sedimentary basin in the Friuli region, and we model strong motion records from an aftershock of the 1976 earthquake. Then we simulate the ground motion caused in Rome by the 1915, Fucino (Italy) earthquake, and we compare our modelling with the damage distribution observed in the town. Finally we deal with the interpretation of ground motion recorded in Mexico City, as a consequence of earthquakes in the Mexican subduction zone. The synthetic signals explain the major characteristics (relative amplitudes, spectral amplification, frequency content) of the considered seismograms, and the space distribution of the available macroseismic data. For the sedimentary basin in the Friuli area, parametric studies demonstrate the relevant sensitivity of the computed ground motion to small changes in the subsurface topography of the sedimentary basin, and in the velocity and quality factor of the sediments. The total energy of ground motion, determined from our numerical simulation in Rome, is in very good agreement with the distribution of damage observed during the Fucino earthquake. For epicentral distances in the range 50km-100km, the source location and not only the local soil conditions control the local effects. For Mexico City, the observed ground motion can be explained as resonance effects and as excitation of local surface waves, and the theoretical and the observed maximum spectral amplifications are very similar. In general, our numerical simulations permit the estimate of the maximum and average spectral amplification for specific sites, i.e. are a very powerful tool for accurate micro-zonation. (author). 38 refs, 19 figs, 1 tab

  20. Modelling wetting and drying effects over complex topography

    Science.gov (United States)

    Tchamen, G. W.; Kahawita, R. A.

    1998-06-01

    The numerical simulation of free surface flows that alternately flood and dry out over complex topography is a formidable task. The model equation set generally used for this purpose is the two-dimensional (2D) shallow water wave model (SWWM). Simplified forms of this system such as the zero inertia model (ZIM) can accommodate specific situations like slowly evolving floods over gentle slopes. Classical numerical techniques, such as finite differences (FD) and finite elements (FE), have been used for their integration over the last 20-30 years. Most of these schemes experience some kind of instability and usually fail when some particular domain under specific flow conditions is treated. The numerical instability generally manifests itself in the form of an unphysical negative depth that subsequently causes a run-time error at the computation of the celerity and/or the friction slope. The origins of this behaviour are diverse and may be generally attributed to:1. The use of a scheme that is inappropriate for such complex flow conditions (mixed regimes).2. Improper treatment of a friction source term or a large local curvature in topography.3. Mishandling of a cell that is partially wet/dry.In this paper, a tentative attempt has been made to gain a better understanding of the genesis of the instabilities, their implications and the limits to the proposed solutions. Frequently, the enforcement of robustness is made at the expense of accuracy. The need for a positive scheme, that is, a scheme that always predicts positive depths when run within the constraints of some practical stability limits, is fundamental. It is shown here how a carefully chosen scheme (in this case, an adaptation of the solver to the SWWM) can preserve positive values of water depth under both explicit and implicit time integration, high velocities and complex topography that may include dry areas. However, the treatment of the source terms: friction, Coriolis and particularly the bathymetry