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Sample records for ternary complex model

  1. Model of a ternary complex between activated factor VII, tissue factor and factor IX.

    Science.gov (United States)

    Chen, Shu-wen W; Pellequer, Jean-Luc; Schved, Jean-François; Giansily-Blaizot, Muriel

    2002-07-01

    Upon binding to tissue factor, FVIIa triggers coagulation by activating vitamin K-dependent zymogens, factor IX (FIX) and factor X (FX). To understand recognition mechanisms in the initiation step of the coagulation cascade, we present a three-dimensional model of the ternary complex between FVIIa:TF:FIX. This model was built using a full-space search algorithm in combination with computational graphics. With the known crystallographic complex FVIIa:TF kept fixed, the FIX docking was performed first with FIX Gla-EGF1 domains, followed by the FIX protease/EGF2 domains. Because the FIXa crystal structure lacks electron density for the Gla domain, we constructed a chimeric FIX molecule that contains the Gla-EGF1 domains of FVIIa and the EGF2-protease domains of FIXa. The FVIIa:TF:FIX complex has been extensively challenged against experimental data including site-directed mutagenesis, inhibitory peptide data, haemophilia B database mutations, inhibitor antibodies and a novel exosite binding inhibitor peptide. This FVIIa:TF:FIX complex provides a powerful tool to study the regulation of FVIIa production and presents new avenues for developing therapeutic inhibitory compounds of FVIIa:TF:substrate complex.

  2. Ternary copper(II) complex: NCI60 screening, toxicity studies, and evaluation of efficacy in xenograft models of nasopharyngeal carcinoma

    Science.gov (United States)

    Chu, Tai-Lin; Abdul Aziz, Norazlin; Mohd Kornain, Noor-Kaslina; Samiulla, D. S.; Lo, Kwok-Wai; Ng, Chew-Hee

    2018-01-01

    Copper(II) ternary complex, [Cu(phen)(C-dmg)(H2O)]NO3 was evaluated against a panel of cell lines, tested for in vivo efficacy in nasopharyngeal carcinoma xenograft models as well as for toxicity in NOD scid gamma mice. The Cu(II) complex displayed broad spectrum cytotoxicity against multiple cancer types, including lung, colon, central nervous system, melanoma, ovarian, and prostate cancer cell lines in the NCI-60 panel. The Cu(II) complex did not cause significant induction of cytochrome P450 (CYP) 3A and 1A enzymes but moderately inhibited CYP isoforms 1A2, 2C9, 2C19, 2D6, 2B6, 2C8 and 3A4. The complex significantly inhibited tumor growth in nasopharyngeal carcinoma xenograft bearing mice models at doses which were well tolerated without causing significant or permanent toxic side effects. However, higher doses which resulted in better inhibition of tumor growth also resulted in toxicity. PMID:29329342

  3. Quantifying the energetics of cooperativity in a ternary protein complex

    DEFF Research Database (Denmark)

    Andersen, Peter S; Schuck, Peter; Sundberg, Eric J

    2002-01-01

    and mathematical modeling to describe the energetics of cooperativity in a trimolecular protein complex. As a model system for quantifying cooperativity, we studied the ternary complex formed by the simultaneous interaction of a superantigen with major histocompatibility complex and T cell receptor, for which...... a structural model is available. This system exhibits positive and negative cooperativity, as well as augmentation of the temperature dependence of binding kinetics upon the cooperative interaction of individual protein components in the complex. Our experimental and theoretical analysis may be applicable...... to other systems involving cooperativity....

  4. A Three-dimensional Topological Model of Ternary Phase Diagram

    International Nuclear Information System (INIS)

    Mu, Yingxue; Bao, Hong

    2017-01-01

    In order to obtain a visualization of the complex internal structure of ternary phase diagram, the paper realized a three-dimensional topology model of ternary phase diagram with the designed data structure and improved algorithm, under the guidance of relevant theories of computer graphics. The purpose of the model is mainly to analyze the relationship between each phase region of a ternary phase diagram. The model not only obtain isothermal section graph at any temperature, but also extract a particular phase region in which users are interested. (paper)

  5. Ternary complex formation at mineral/solution interfaces

    International Nuclear Information System (INIS)

    Leckie, J.O.

    1995-01-01

    Adsorption of trace concentrations of radionuclides and heavy metals from aqueous solution is dependent on pH, absorbent and adsorbate concentration, and speciation of the metal in solution. In particular, complexation of metal ions by organic and inorganic ligands can dramatically alter adsorption behavior compared to ligand-free systems. The presence of complexing ligands can cause the formation of ''metal like'' or ''ligand like'' ternary surface complexes depending on whether adsorption of the ternary complex increases or decreases with increasing pH, respectively. Examples of ternary surface complexes behaving ''metal like'' include uranyl-EDTA surface complexes on goethite, neptunyl-EDTA surface complexes on hematite and neptunyl-humic surface complexes on gibbsite. Examples of ''ligand like'' ternary surface complexes include uranyl-carbonato and neptunyl-carbonato surface complexes on iron oxides. The effects of complex solutions and multimineralic systems are discussed. (authors). 39 refs., 16 figs., 8 tabs

  6. Crystallization, data collection and processing of the chymotrypsin–BTCI–trypsin ternary complex

    Energy Technology Data Exchange (ETDEWEB)

    Esteves, Gisele Ferreira; Teles, Rozeni Chagas Lima; Cavalcante, Nayara Silva; Neves, David; Ventura, Manuel Mateus [Laboratório de Biofísica, Instituto de Ciências Biológicas, Universidade de Brasília, 70910-900 Brasília-DF (Brazil); Barbosa, João Alexandre Ribeiro Gonçalves, E-mail: joao@lnls.br [Center for Structural Molecular Biology (CeBiME), Brazilian Synchrotron Light Laboratory (LNLS), CP 6192, 13083-970 Campinas-SP (Brazil); Freitas, Sonia Maria de, E-mail: joao@lnls.br [Laboratório de Biofísica, Instituto de Ciências Biológicas, Universidade de Brasília, 70910-900 Brasília-DF (Brazil)

    2007-12-01

    A ternary complex of the proteinase inhibitor (BTCI) with trypsin and chymotrypsin was crystallized and its crystal structure was solved by molecular replacement. A ternary complex of the black-eyed pea trypsin and chymotrypsin inhibitor (BTCI) with trypsin and chymotrypsin was crystallized by the sitting-drop vapour-diffusion method with 0.1 M HEPES pH 7.5, 10%(w/v) polyethylene glycol 6000 and 5%(v/v) 2-methyl-2,4-pentanediol as precipitant. BTCI is a small protein with 83 amino-acid residues isolated from Vigna unguiculata seeds and is able to inhibit trypsin and chymotrypsin simultaneously by forming a stable ternary complex. X-ray data were collected from a single crystal of the trypsin–BTCI–chymotrypsin ternary complex to 2.7 Å resolution under cryogenic conditions. The structure of the ternary complex was solved by molecular replacement using the crystal structures of the BTCI–trypsin binary complex (PDB code) and chymotrypsin (PDB code) as search models.

  7. Crystallization, data collection and processing of the chymotrypsin–BTCI–trypsin ternary complex

    International Nuclear Information System (INIS)

    Esteves, Gisele Ferreira; Teles, Rozeni Chagas Lima; Cavalcante, Nayara Silva; Neves, David; Ventura, Manuel Mateus; Barbosa, João Alexandre Ribeiro Gonçalves; Freitas, Sonia Maria de

    2007-01-01

    A ternary complex of the proteinase inhibitor (BTCI) with trypsin and chymotrypsin was crystallized and its crystal structure was solved by molecular replacement. A ternary complex of the black-eyed pea trypsin and chymotrypsin inhibitor (BTCI) with trypsin and chymotrypsin was crystallized by the sitting-drop vapour-diffusion method with 0.1 M HEPES pH 7.5, 10%(w/v) polyethylene glycol 6000 and 5%(v/v) 2-methyl-2,4-pentanediol as precipitant. BTCI is a small protein with 83 amino-acid residues isolated from Vigna unguiculata seeds and is able to inhibit trypsin and chymotrypsin simultaneously by forming a stable ternary complex. X-ray data were collected from a single crystal of the trypsin–BTCI–chymotrypsin ternary complex to 2.7 Å resolution under cryogenic conditions. The structure of the ternary complex was solved by molecular replacement using the crystal structures of the BTCI–trypsin binary complex (PDB code) and chymotrypsin (PDB code) as search models

  8. Preparation and Evaluation of Taste Masked Famotidine Formulation Using Drug/β-cyclodextrin/Polymer Ternary Complexation Approach

    OpenAIRE

    Patel, Ashok R.; Vavia, Pradeep R.

    2008-01-01

    The main aim of the present study was to evaluate potential of ternary complexation (comprising of drug, cyclodextrin and polymer) as an approach for taste masking. For this purpose famotidine with property of bitter taste was selected as a model drug. Improvement in taste masking capability of cyclodextrin towards famotidine was evaluated by formulating a ternary complex including hydrophilic polymer hydroxyl propyl methyl cellulose (HPMC 5 cps) as the third component. Phase solubility analy...

  9. Photophysical study of blue-light excitable ternary Eu(III) complexes and their encapsulation into polystyrene nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Räsänen, Markus, E-mail: mpvras@utu.fi [Department of Chemistry, University of Turku, FIN-20014 Turku (Finland); Takalo, Harri [DHR Finland Oy, Innotrac Diagnostics, Biolinja 12, FIN-20750 Turku (Finland); Soukka, Tero [Department of Biochemistry/Biotechnology, University of Turku, FIN-20014 Turku (Finland); Haapakka, Keijo; Kankare, Jouko [Department of Chemistry, University of Turku, FIN-20014 Turku (Finland)

    2015-04-15

    In this work, 14 ternary Eu(III) complexes were studied by means of spectroscopy. The studied Eu(III) complexes consisted of Lewis bases (4′-(4-diethylaminophenyl)-2,2′:6′,2″-terpyridine (L{sup 8}) or 1,10-phenanthroline (L{sup 9})) and differently substituted β-diketones. The ternary complexes with L{sup 8} show the excitation peak at 405 nm and the quantum yield even 76%. The brightest ternary complex at the 405 nm excitation was Eu(L{sup 3}){sub 3}L{sup 8} while Eu(L{sup 7}){sub 3}L{sup 8} (HL{sup 3}=4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione, HL{sup 7}=1-(9-ethyl-9H-carbazol-3-yl)-4,4,5,5,5-pentafluoro-1,3-pentanedione) was found to be the brightest at the ligand-centred excitation maximum. The ternary complexes were studied mainly in toluene as the model environment for the polystyrene nanoparticle cavities. The complexes were successfully loaded into the polystyrene nanoparticles enabling their bioanalytical application in aqueous environment. The encapsulation of the complexes preserved, or even enhanced, their good photophysical features. - Highlights: • Ternary Eu{sup 3+} complexes with some β-diketone and substituted terpyridine were studied. • Ternary complexes with substituted terpyridine showed blue-light excitability. • Ternary complexes were successfully loaded into the polystyrene nanoparticles. • Encapsulation of the complexes preserved their good photophysical features.

  10. An evaporation-based model of thermal neutron induced ternary fission of plutonium

    International Nuclear Information System (INIS)

    Lestone, J.P.

    2008-01-01

    Ternary fission probabilities for thermal neutron induced fission of plutonium are analyzed within the framework of an evaporation-based model where the complexity of time-varying potentials, associated with the neck collapse, are included in a simplistic fashion. If the nuclear temperature at scission and the fission-neck-collapse time are assumed to be ~ 1.2 MeV and ~ 10 -22 s, respectively, then calculated relative probabilities of ternary-fission light-charged-particle emission follow the trends seen in the experimental data. The ability of this model to reproduce ternary fission probabilities spanning seven orders of magnitude for a wide range of light-particle charges and masses implies that ternary fission is caused by the coupling of an evaporation-like process with the rapid re-arrangement of the nuclear fluid following scission. (author)

  11. A ternary logic model for recurrent neuromime networks with delay.

    Science.gov (United States)

    Hangartner, R D; Cull, P

    1995-07-01

    In contrast to popular recurrent artificial neural network (RANN) models, biological neural networks have unsymmetric structures and incorporate significant delays as a result of axonal propagation. Consequently, biologically inspired neural network models are more accurately described by nonlinear differential-delay equations rather than nonlinear ordinary differential equations (ODEs), and the standard techniques for studying the dynamics of RANNs are wholly inadequate for these models. This paper develops a ternary-logic based method for analyzing these networks. Key to the technique is the realization that a nonzero delay produces a bounded stability region. This result significantly simplifies the construction of sufficient conditions for characterizing the network equilibria. If the network gain is large enough, each equilibrium can be classified as either asymptotically stable or unstable. To illustrate the analysis technique, the swim central pattern generator (CPG) of the sea slug Tritonia diomedea is examined. For wide range of reasonable parameter values, the ternary analysis shows that none of the network equilibria are stable, and thus the network must oscillate. The results show that complex synaptic dynamics are not necessary for pattern generation.

  12. Model for competitive binary and ternary ion-molecule reactions

    International Nuclear Information System (INIS)

    Herbst, E.

    1985-01-01

    A mechanism by which competitive binary and ternary ion-molecule reactions can occur is proposed. Calculations are undertaken for the specific system CH3(+) + NH3 + He which has been studied in the laboratory by Smith and Adams (1978), and the potential surface of which has been studied theoretically by Nobes and Radom (1983). It is shown that a potential-energy barrier in the exit channel prevents the rapid dissociation of collision complexes with large amounts of angular momentum and thereby allows collisional stabilization of the complexes. The calculated ternary-reaction rate coefficient is in good agreement with the experimental value, but a plot of the effective two-body rate coefficient of the ternary channel vs helium density does not quite show the observed saturation. 21 references

  13. The ternary sorption system U(VI)-phosphate-silica explained by spectroscopy and thermodynamic modelling

    Energy Technology Data Exchange (ETDEWEB)

    Foerstendorf, Harald; Stockmann, Madlen; Heim, Karsten; Mueller, Katharina; Brendler, Vinzenz [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes; Comarmond, M.J.; Payne, T.E. [Australian Nuclear Science and Technology Organisation, Lucas Heights (Australia); Steudtner, Robin [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Inst. of Resource Ecology

    2017-06-01

    Spectroscopic data of sorption processes potentially provide direct impact on Surface Complexation Modelling (SCM) approaches. Based on spectroscopic data of the ternary sorption system U(VI)/phosphate/silica strongly suggesting the formation of a precipitate as the predominant surface process, SCM calculations accurately reproduced results from classical batch experiments.

  14. The ternary sorption system U(VI)-phosphate-silica explained by spectroscopy and thermodynamic modelling

    International Nuclear Information System (INIS)

    Foerstendorf, Harald; Stockmann, Madlen; Heim, Karsten; Mueller, Katharina; Brendler, Vinzenz; Steudtner, Robin

    2017-01-01

    Spectroscopic data of sorption processes potentially provide direct impact on Surface Complexation Modelling (SCM) approaches. Based on spectroscopic data of the ternary sorption system U(VI)/phosphate/silica strongly suggesting the formation of a precipitate as the predominant surface process, SCM calculations accurately reproduced results from classical batch experiments.

  15. Ternary complex formation of lanthanides and radiolanthanides with phosphate and serum proteins

    International Nuclear Information System (INIS)

    Neumaier, B.; Roesch, F.

    1999-01-01

    Radioyttrium was recently reported to form ternary complexes with phosphate and serum proteins in blood. In the present work it was investigated whether the trivalent radiolanthanides react in a chemically similar way. In systematic binding studies using gel filtration a ternary complex formation between different lanthanides, phosphate and serum proteins could be identified. The tendency to build a ternary compound of the type Ln III - phosphate - serum protein, however, is dependent on the ionic radii of the lanthanides. Whereas the light and transition lanthanides have a strong inclination to build a ternary complex, this tendency is weaker for the heavier ones. Taking into account the high content of phosphate in human blood, the corresponding ternary complexes of radiolanthanides represent an important transport form of these elements in blood. This finding may contribute to an understanding of the nuclear medical observation on the biodistribution of radiolanthanides. The heavy radiolanthanides can be classified as bone seeking metals, whereas the light and transition lanthanide elements accumulate mainly in the liver and the spleen. For the lighter radiolanthanides the corresponding ternary complexes thus represent an important transport form in blood. This physicochemical form of lanthanides mainly results in reticulo endothelial accumulation; on the other hand, the lower tendency of heavier lanthanides leads to preferential skeletal deposition. (orig.)

  16. Structural and thermal characterization of ternary complexes of piroxicam and alanine with transition metals: Uranyl binary and ternary complexes of piroxicam. Spectroscopic characterization and properties of metal complexes

    Science.gov (United States)

    Mohamed, Gehad G.

    2005-12-01

    Ternary Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and UO 2(II) complexes with piroxicam (Pir) drug (H 2L 1) and dl-alanine (Ala) (HL 2) and also the binary UO 2(II) complex with Pir were studied. The structures of the complexes were elucidated using elemental, IR, molar conductance, magnetic moment, diffused reflectance and thermal analyses. The UO 2(II) binary complex was isolated in 1:2 ratio with the formula [UO 2(H 2L) 2](NO 3) 2. The ternary complexes were isolated in 1:1:1 (M:H 2L 1:L 2) ratios. The solid complexes were isolated in the general formulae [M(H 2L)(L 2)(Cl) n(H 2O) m]· yH 2O (M = Fe(III) ( n = 2, m = 0, y = 1), Co(II) ( n = 1, m = 1, y = 2) and Ni(II) ( n = 1, m = 1, y = 0)); [M(H 2L)(L 2)](X) z· yH 2O (M = Cu(II) (X = AcO, z = 1, y = 0), Zn(II) (X = AcO, z = 1, y = 3) and UO 2(II) (X = NO 3, z = 1, y = 2)). Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine-N and carbonyl-O groups, while Ala behaves as a uninegatively bidentate ligand coordinated to the metal ions via the deprotonated carboxylate-O and amino-N. The magnetic and reflectance spectral data show that the complexes have octahedral geometry except Cu(II) and Zn(II) complexes have tetrahedral structures. The thermal decomposition of the complexes was discussed in relation to structure, and the thermodynamic parameters of the decomposition stages were evaluated.

  17. α-ternary decay of Cf isotopes, statistical model

    International Nuclear Information System (INIS)

    Joseph, Jayesh George; Santhosh, K.P.

    2017-01-01

    The process of splitting a heavier nucleus to three simultaneous fragments is termed as ternary fission and compared to usual binary fission, it is a rare process. Depending on the nature of third particle either it is called light charged particle (LCP) accompanying fission if it is light or true ternary fission if all three fragments have nearly same mass distributions. After experimental observations in early seventies, initially with a slow pace, now theoretical studies in ternary fission has turned to a hot topic in nuclear decay studies especially in past one decade. Mean while various models have been developed, existing being modified and seeking for new with a hope that it can beam a little more light to the profound nature of nuclear interaction. In this study a statistical method, level density formulation, has been employed

  18. Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - I. A ternary Bragg-Williams ordering model

    Science.gov (United States)

    McSwiggen, P.L.

    1993-01-01

    The minerals of the ternary carbonate system CaCO3 - MgCO3 - FeCO3 represent a complex series of solid solutions and ordering states. An understanding of those complexities requires a solution model that can both duplicate the subsolidus phase relationships and generate correct values for the activities. Such a solution model must account for the changes in the total energy of the system resulting from a change in the ordering state of the individual constituents. Various ordering models have been applied to binary carbonate systems, but no attempts have previously been made to model the ordering in the ternary system. This study derives a new set of equations that allow for the equilibrium degree of order to be calculated for a system involving three cations mixing on two sites, as in the case of the ternary carbonates. The method is based on the Bragg-Williams approach. From the degree of order, the mole fractions of the three cations in each of the two sites can be determined. Once the site occupancies have been established, a Margules-type mixing model can be used to determine the free energy of mixing in the solid solution and therefore the activities of the various components. ?? 1993 Springer-Verlag.

  19. Studies on Ternary Complex Formation of U(VI)-salicylate by Using Time-resolved Fluorescence Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Cha, Wan Sik; Cho, H. R.; Park, K. K.; Kim, W. H.; Jung, E. C. [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2010-05-15

    Organic ligands containing carboxylic and phenolic functional groups naturally occur in groundwater environment, particularly in forms of polyelectrolytes such as humic and fulvic acids, from microbial degradation of biomass, e.g., plant and animal tissues. These ligands play important roles in dissolution and migration of actinide radionuclide species since they can form stable ternary actinide complexes with common inorganic ions like hydroxides and carbonates. Therefore, model ternary complexes of lanthanides and actinides have been targets of studies to understand their chemical behaviors under near-neutral pH groundwater conditions. Previous model carboxylic ligands include phthalates, maleic acids, or alpha- substituted carboxylic acids. However, majority of previous studies investigated binary systems or used potentiometric titration method that requires high ligand concentration in mM levels. Recently, highly sensitive time-resolved laserinduced fluorescence spectroscopy (TRLFS) has been used to investigate lower concentration (e.g., a few {mu}M levels) reactions of binary complexes between of ligands and metal ions. This technique provides information regarding electronic structures and complexation constants as well as fluorescence quenching mechanism. In the present study, we studied the U(VI)-OH-salicylate (SA) ternary complex formation at higher pH (> 4) via TRLF spectrum and UV-Vis absorbance measurement. Preliminary studies show that the fluorescence (FL) intensity of hydroxouranyl species at pH 4.5 decreases as SA concentration elevates in aqueous solution. Fluorescence quenching mechanism by SA is suggested based on FL intensity (I) and lifetime (tau) measurement via TRLFS

  20. Monitoring ligand-dependent assembly of receptor ternary complexes in live cells by BRETFect.

    Science.gov (United States)

    Cotnoir-White, David; El Ezzy, Mohamed; Boulay, Pierre-Luc; Rozendaal, Marieke; Bouvier, Michel; Gagnon, Etienne; Mader, Sylvie

    2018-03-13

    There is currently an unmet need for versatile techniques to monitor the assembly and dynamics of ternary complexes in live cells. Here we describe bioluminescence resonance energy transfer with fluorescence enhancement by combined transfer (BRETFect), a high-throughput technique that enables robust spectrometric detection of ternary protein complexes based on increased energy transfer from a luciferase to a fluorescent acceptor in the presence of a fluorescent intermediate. Its unique donor-intermediate-acceptor relay system is designed so that the acceptor can receive energy either directly from the donor or indirectly via the intermediate in a combined transfer, taking advantage of the entire luciferase emission spectrum. BRETFect was used to study the ligand-dependent cofactor interaction properties of the estrogen receptors ERα and ERβ, which form homo- or heterodimers whose distinctive regulatory properties are difficult to dissect using traditional methods. BRETFect uncovered the relative capacities of hetero- vs. homodimers to recruit receptor-specific cofactors and regulatory proteins, and to interact with common cofactors in the presence of receptor-specific ligands. BRETFect was also used to follow the assembly of ternary complexes between the V2R vasopressin receptor and two different intracellular effectors, illustrating its use for dissection of ternary protein-protein interactions engaged by G protein-coupled receptors. Our results indicate that BRETFect represents a powerful and versatile technique to monitor the dynamics of ternary interactions within multimeric complexes in live cells.

  1. Cyclodextrin based ternary system of modafinil: Effect of trimethyl chitosan and polyvinylpyrrolidone as complexing agents.

    Science.gov (United States)

    Patel, Parth; Agrawal, Y K; Sarvaiya, Jayrajsinh

    2016-03-01

    Modafinil is an approved drug for the treatment of narcolepsy and have a strong market presence in many countries. The drug is widely consumed for off-label uses and currently listed as a restricted drug. Modafinil has very low water solubility. To enhance the aqueous solubility of modafinil by the formation of a ternary complex with Hydroxypropyl-β-cyclodextrin and two hydrophilic polymers was the main objective of the present study. Pyrrolidone (PVP K30) and a water soluble chitosan derivative, trimethyl chitosan (TMC) were studied by solution state and solid state characterization methods for their discriminatory efficiency in solubility enhancement of modafinil. Phase solubility study depicted the highest complexation efficiency (2.22) of cyclodextrin derivative in the presence of TMC compared to the same in the presence of PVP K30 (0.08) and in the absence of any polymer (0.92). FT-IR analysis of binary and ternary complex expressed comparable contribution of both polymers in formation of inclusion complex. The thermal behaviour of binary and ternary complex, involving individual polymers disclosed the influence of TMC on polymorphism of the drug. DSC study revealed efficiency of TMC to prevent conversion of metastable polymorphic form to stable polymorphic form. Ternary complex, involving TMC enhanced water solubility of the drug 1.5 times more compared to the binary complex of the drug whereas PVP K30 reduced the Solubility. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Formation and characterization of zein-propylene glycol alginate-surfactant ternary complexes: Effect of surfactant type.

    Science.gov (United States)

    Dai, Lei; Sun, Cuixia; Wei, Yang; Zhan, Xinyu; Mao, Like; Gao, Yanxiang

    2018-08-30

    In this study, zein, propylene glycol alginate (PGA) and surfactant ternary complexes were fabricated by antisolvent co-precipitation method. Two types of surfactants (rhamnolipid and lecithin) were applied to generate zein-PGA-rhamnolipid (Z-P-R) and zein-PGA-lecithin (Z-P-L) ternary complexes, respectively. Results showed that the surfactant types significantly affected the properties of ternary complexes. The formation of ternary complexes was mainly due to the non-covalent interactions such as hydrogen bonding, electrostatic interaction and hydrophobic interactions among zein, PGA and surfactants. Moreover, the thermal stability of ternary complexes was enhanced with increasing the levels of both surfactants. Notably, ternary complex dispersions exhibited better stability against pH from 2 to 8. Furthermore, a compact network structure was observed in Z-P-R ternary complex, while Z-P-L ternary complex remained the spherical structure. These findings would provide new insights into the development of novel delivery system and expand the options, when zein-based complexes were utilized under different environment conditions. Copyright © 2018 Elsevier Ltd. All rights reserved.

  3. Characterization of U(VI)-carbonato ternary complexes on hematite: EXAFS and electrophoretic mobility measurements

    Science.gov (United States)

    Bargar, John R.; Reitmeyer, Rebecca; Lenhart, John J.; Davis, James A.

    2000-01-01

    We have measured U(VI) adsorption on hematite using EXAFS spectroscopy and electrophoresis under conditions relevant to surface waters and aquifers (0.01 to 10 μM dissolved uranium concentrations, in equilibrium with air, pH 4.5 to 8.5). Both techniques suggest the existence of anionic U(VI)-carbonato ternary complexes. Fits to EXAFS spectra indicate that U(VI) is simultaneously coordinated to surface FeO6 octahedra and carbonate (or bicarbonate) ligands in bidentate fashions, leading to the conclusion that the ternary complexes have an inner-sphere metal bridging (hematite-U(VI)-carbonato) structure. Greater than or equal to 50% of adsorbed U(VI) was comprised of monomeric hematite-U(VI)-carbonato ternary complexes, even at pH 4.5. Multimeric U(VI) species were observed at pH ≥ 6.5 and aqueous U(VI) concentrations approximately an order of magnitude more dilute than the solubility of crystalline β-UO2(OH)2. Based on structural constraints, these complexes were interpreted as dimeric hematite-U(VI)-carbonato ternary complexes. These results suggest that Fe-oxide-U(VI)-carbonato complexes are likely to be important transport-limiting species in oxic aquifers throughout a wide range of pH values.

  4. Ternary fission in an effective liquid drop model

    International Nuclear Information System (INIS)

    Duarte, Sergio B.; Tavares, Odilon A.P.; Dimarco, A.; Goncalves, Marcello; Guzman, Fernando; Trallero-Herrera, Carlos; Rodriguez, Oscar; Garcia, Fermin

    2001-01-01

    Full text follows: The nuclear partition in three fragments has been observed in recent experiments for fission process of 252 Cf and 24 '0 Pu. We apply the Effective Liquid Drop Model (ELDM), successfully used for discussing binary cold fission and cluster emissions for a three center geometric shape parametrization, describing the quasi-molecular deformation which can lead to ternary fragmentation. A preliminary calculation for rates of these processes are performed and the results are compared to the rate of the dominant binary fission process. A large range of parent nuclei (spherical and deformed) is covered in the calculation. The purpose is to point out others possible ternary fission process experimentally measurable. (author)

  5. Comparative study of binary and ternary complexes of some rare earths

    International Nuclear Information System (INIS)

    Makhijani, S.D.; Sangal, S.P.

    1978-01-01

    Modified form of Irving and Rossotti's pH titration technique has been used to evaluate and compare the stability constants of the binary and ternary complexes of Sc(III), Y(III), La(III), Pr(III), Nd(III) and Sm(III) at 30 0 at an ionic strength of 0.2M NaClO 4 . For the study of ternary complexes, nitrilotriacetic acid has been used as a primary ligand and polyhydroxy phenols i.e. pyrocatechol (PYC), pyrogallol (PYG) and gallic acid (GA) as secondary ligands. The stability constants of the binary complexes were found to be more than those of the corresponding ternary complexes which can reasonably be explained on the basis of electrostatic force between primary complex (metal in the case of binary complex) and secondary ligand, and space available to accommodate the secondary ligand. The stability decreases with the increase in ionic radii, i.e. Sc(III)>Y(III)>Sm(III)>Nd(III)>Pr(III)>La(III). In terms of secondary ligand, it follows the order PYC>GA>PYG. Rare earths form only 1:1 binary complex, and 1:1:1 mixed ligand complex in all the cases. (author)

  6. Ternary iron(II) complex with an emissive imidazopyridine arm from Schiff base cyclizations and its oxidative DNA cleavage activity

    OpenAIRE

    Mukherjee, Arindam; Dhar, Shanta; Nethaji, Munirathinam; Chakravarty, Akhil R

    2005-01-01

    The ternary iron(II) complex [Fe(L')(L")] $(PF_6)_3(1)$ as a synthetic model for the bleomycins, where L' and L" are formed from metal-mediated cyclizations of N,N -(2-hydroxypropane-1,3-diyl)bis(pyridine-2-aldimine)(L), is synthesized and structurally characterized by X-ray crystallography. In the six-coordinate iron(II) complex, ligands L' and L" show tetradentate and bidentate chelating modes of bonding. Ligand L' is formed from an intramolecular attack of the alcoholic OH group of L to o...

  7. Photocytotoxic ternary copper(II) complexes of histamine Schiff base ...

    Indian Academy of Sciences (India)

    ARC

    complexes 1 and 2 (7.5 μM) using SC pUC19 DNA (0.2 μg, 30 μM b.p.) in the presence of. 1 mM glutathione (GSH) as a reducing agent: lane-1, DNA control; lane-2, DNA + GSH; lane-3, DNA + 1 + GSH; lane-4, DNA + 2 + GSH. Figure S10. Cell viability plot showing the photocytotoxicity of complex 1 in HeLa cells on.

  8. Regular Functions with Values in Ternary Number System on the Complex Clifford Analysis

    Directory of Open Access Journals (Sweden)

    Ji Eun Kim

    2013-01-01

    Full Text Available We define a new modified basis i^ which is an association of two bases, e1 and e2. We give an expression of the form z=x0+ i ^z0-, where x0 is a real number and z0- is a complex number on three-dimensional real skew field. And we research the properties of regular functions with values in ternary field and reduced quaternions by Clifford analysis.

  9. Modeling adsorption of binary and ternary mixtures on microporous media

    DEFF Research Database (Denmark)

    Monsalvo, Matias Alfonso; Shapiro, Alexander

    2007-01-01

    it possible using the same equation of state to describe the thermodynamic properties of the segregated and the bulk phases. For comparison, we also used the ideal adsorbed solution theory (IAST) to describe adsorption equilibria. The main advantage of these two models is their capabilities to predict......The goal of this work is to analyze the adsorption of binary and ternary mixtures on the basis of the multicomponent potential theory of adsorption (MPTA). In the MPTA, the adsorbate is considered as a segregated mixture in the external potential field emitted by the solid adsorbent. This makes...... multicomponent adsorption equilibria on the basis of single-component adsorption data. We compare the MPTA and IAST models to a large set of experimental data, obtaining reasonable good agreement with experimental data and high degree of predictability. Some limitations of both models are also discussed....

  10. Ternary uranium(VI) carbonato humate complex studied by cryo-TRLFS

    International Nuclear Information System (INIS)

    Steudtner, R.; Sachs, S.; Schmeide, K.; Brendler, V.; Bernhard, G.

    2011-01-01

    The complex formation of U(VI) with humic acid (HA) in the presence of carbonate was studied by time-resolved laser-induced fluorescence spectroscopy at low temperature (cryo-TRLFS) at pH 8.5. In the presence of HA, a decrease of the luminescence intensity of U(VI) and no shift of the emission band maxima in comparison to the luminescence spectrum of the UO 2 (CO 3 ) 3 4- complex, the dominating U(VI) species under the applied experimental conditions in the absence of HA, was observed. The formation of a ternary U(VI) carbonato humate complex of the type UO 2 (CO 3 ) 2 HA(II) 4- starting from UO 2 (CO 3 ) 3 4- was concluded from the luminescence data. For this complex a complex stability constant of log K=2.83 ± 0.17 was determined. Slope analysis resulted in a slope of 1.12 ± 0.11, which verifies the postulated complexation reaction. The results agree very well with literature data. Speciation calculations show that the formation of the ternary U(VI) carbonato humate complex can significantly influence the U(VI) speciation under environmental conditions. (orig.)

  11. Ternary uranium(VI) carbonato humate complex studied by cryo-TRLFS

    Energy Technology Data Exchange (ETDEWEB)

    Steudtner, R.; Sachs, S.; Schmeide, K.; Brendler, V.; Bernhard, G. [Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany). Inst. of Radiochemistry

    2011-07-01

    The complex formation of U(VI) with humic acid (HA) in the presence of carbonate was studied by time-resolved laser-induced fluorescence spectroscopy at low temperature (cryo-TRLFS) at pH 8.5. In the presence of HA, a decrease of the luminescence intensity of U(VI) and no shift of the emission band maxima in comparison to the luminescence spectrum of the UO{sub 2}(CO{sub 3}){sub 3}{sup 4-} complex, the dominating U(VI) species under the applied experimental conditions in the absence of HA, was observed. The formation of a ternary U(VI) carbonato humate complex of the type UO{sub 2}(CO{sub 3}){sub 2}HA(II){sup 4-} starting from UO{sub 2}(CO{sub 3}){sub 3}{sup 4-} was concluded from the luminescence data. For this complex a complex stability constant of log K=2.83 {+-} 0.17 was determined. Slope analysis resulted in a slope of 1.12 {+-} 0.11, which verifies the postulated complexation reaction. The results agree very well with literature data. Speciation calculations show that the formation of the ternary U(VI) carbonato humate complex can significantly influence the U(VI) speciation under environmental conditions. (orig.)

  12. Novel siRNA delivery system using a ternary polymer complex with strong silencing effect and no cytotoxicity.

    Science.gov (United States)

    Kodama, Yukinobu; Shiokawa, Yumi; Nakamura, Tadahiro; Kurosaki, Tomoaki; Aki, Keisei; Nakagawa, Hiroo; Muro, Takahiro; Kitahara, Takashi; Higuchi, Norihide; Sasaki, Hitoshi

    2014-01-01

    We developed a novel small interfering RNA (siRNA) delivery system using a ternary complex with polyethyleneimine (PEI) and γ-polyglutamic acid (γ-PGA), which showed silencing effect and no cytotoxicity. The binary complexes of siRNA with PEI were approximately 73-102 nm in particle size and 45-52 mV in ζ-potential. The silencing effect of siRNA/PEI complexes increased with an increase of PEI, and siRNA/PEI complexes with a charge ratio greater than 16 showed significant luciferase knockdown in a mouse colon carcinoma cell line regularly expressing luciferase (Colon26/Luc cells). However, strong cytotoxicity and blood agglutination were observed in the siRNA/Lipofectamine complex and siRNA/PEI16 complex. Recharging cationic complexes with an anionic compound was reported to be a promising method for overcoming these toxicities. We therefore prepared ternary complexes of siRNA with PEI (charge ratio 16) by the addition of γ-PGA to reduce cytotoxicity and deliver siRNA. As expected, the cytotoxicity of the ternary complexes decreased with an increase of γ-PGA content, which decreased the ζ-potential of the complexes. A strong silencing effect comparable to siRNA/Lipofectamine complex was discovered in ternary complexes including γ-PGA with an anionic surface charge. The high incorporation of ternary complexes into Colon26/Luc cells was confirmed with fluorescence microcopy. Having achieved knockdown of an exogenously transfected gene, the ability of the complex to mediate knockdown of an endogenous housekeeping gene, glyceraldehyde 3-phosphate dehydrogenase (GAPDH), was assessed in B16-F10 cells. The ternary complex (siRNA/PEI16/γ-PGA12 complex) exhibited a significant GAPDH knockdown effect. Thus, we developed a useful siRNA delivery system.

  13. Modelling of volumetric properties of binary and ternary mixtures by CEOS, CEOS/GE and empirical models

    Directory of Open Access Journals (Sweden)

    BOJAN D. DJORDJEVIC

    2007-12-01

    Full Text Available Although many cubic equations of state coupled with van der Waals-one fluid mixing rules including temperature dependent interaction parameters are sufficient for representing phase equilibria and excess properties (excess molar enthalpy HE, excess molar volume VE, etc., difficulties appear in the correlation and prediction of thermodynamic properties of complex mixtures at various temperature and pressure ranges. Great progress has been made by a new approach based on CEOS/GE models. This paper reviews the last six-year of progress achieved in modelling of the volumetric properties for complex binary and ternary systems of non-electrolytes by the CEOS and CEOS/GE approaches. In addition, the vdW1 and TCBT models were used to estimate the excess molar volume VE of ternary systems methanol + chloroform + benzene and 1-propanol + chloroform + benzene, as well as the corresponding binaries methanol + chloroform, chloroform + benzene, 1-propanol + chloroform and 1-propanol + benzene at 288.15–313.15 K and atmospheric pressure. Also, prediction of VE for both ternaries by empirical models (Radojković, Kohler, Jackob–Fitzner, Colinet, Tsao–Smith, Toop, Scatchard, Rastogi was performed.

  14. Thermodynamic modeling of the Ti-Al-Cr ternary system

    International Nuclear Information System (INIS)

    Chen Leyi; Qiu Aitao; Liu Lanjie; Jiang Ming; Lu Xionggang; Li Chonghe

    2011-01-01

    Research highlights: → The full experimental results of the Ti-Al-Cr ternary system and its sub-binary systems are reviewed and analysed in detail. → Based on the latest thermodynamic assessments of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the thermodynamic parameters of the Ti-Al-Cr ternary system are fully assessed by the Calphad method. → The transformation of disorder to order (bcc a 2 to B2) and the new ternary compound L 12T i 25 Cr 8 Al 67 are considered in this work. - Abstract: The Ti-Al-Cr ternary system is one of the most important systems to studying the titanium alloys. Some experimental data of this ternary system are available and a few partial thermodynamic assessments are reported. However, no full thermodynamic descriptions were published. In this study, the previous work on the Ti-Al-Cr system and its related binary systems are reviewed. Based on the thermodynamic descriptions of the Ti-Al, Ti-Cr and Al-Cr systems and the ternary experimental data in literature, the Ti-Al-Cr ternary system is assessed by means of the Calphad method. Several isothermal sections from 1073 K to 1573 K and some invariant reactions are calculated, which are in good agreement with the most of the experimental results.

  15. Ternary WD40 repeat-containing protein complexes: evolution, composition and roles in plant immunity

    Directory of Open Access Journals (Sweden)

    Jimi C. Miller

    2016-01-01

    Full Text Available Plants, like mammals, rely on their innate immune system to perceive and discriminate among the majority of their microbial pathogens. Unlike mammals, plants respond to this molecular dialogue by unleashing a complex chemical arsenal of defense metabolites to resist or evade pathogen infection. In basal or non-host resistance, plants utilize signal transduction pathways to detect non-self, damaged-self and altered-self-associated molecular patterns and translate these danger signals into largely inducible chemical defenses. The WD40 repeat (WDR-containing proteins Gβ and TTG1 are constituents of two independent ternary protein complexes functioning at opposite ends of a plant immune signaling pathway. Gβ and TTG1 are also encoded by single-copy genes that are ubiquitous in higher plants, implying the limited diversity and functional conservation of their respective complexes. In this review, we summarize what is currently known about the evolutionary history of these WDR-containing ternary complexes, their repertoire and combinatorial interactions, and their downstream effectors and pathways in plant defense.

  16. Crystal Structures of Murine Carnitine Acetyltransferase in Ternary Complexes with Its Substrates

    Energy Technology Data Exchange (ETDEWEB)

    Hsiao,Y.; Jogl, G.; Tong, L.

    2006-01-01

    Carnitine acyltransferases catalyze the reversible exchange of acyl groups between coenzyme A (CoA) and carnitine. They have important roles in many cellular processes, especially the oxidation of long-chain fatty acids in the mitochondria for energy production, and are attractive targets for drug discovery against diabetes and obesity. To help define in molecular detail the catalytic mechanism of these enzymes, we report here the high resolution crystal structure of wild-type murine carnitine acetyltransferase (CrAT) in a ternary complex with its substrates acetyl-CoA and carnitine, and the structure of the S554A/M564G double mutant in a ternary complex with the substrates CoA and hexanoylcarnitine. Detailed analyses suggest that these structures may be good mimics for the Michaelis complexes for the forward and reverse reactions of the enzyme, representing the first time that such complexes of CrAT have been studied in molecular detail. The structural information provides significant new insights into the catalytic mechanism of CrAT and possibly carnitine acyltransferases in general.

  17. Ternary catalyst-olefin-hydroperoxide complexes and their contribution to epoxidation

    International Nuclear Information System (INIS)

    Svitych, R.B.; Rzhevskaya, N.N.; Buchachenko, A.L.; Yablonskij, O.P.; Petukhov, A.A.; Belyaev, V.A.

    1976-01-01

    Electron and NMR spectroscopy have been used for studying the complex formation of catalysts (Mo 5+ , Mn 2+ , Co 2+ ) in double and triple systems: metal-olefin and metal-olefin-hydroperoxide. It has been established that ions of metals form complexes with olefins in the first sphere. The formation has been proved of ternary complexes metal-olefin-hydroperoxide. The structure of the complexes has been proposed with olefins in the first and hydroperoxide in the second sphere of the metal ion. The structure explains known kinetic regularities of epoxydation and the mechanism of the formation of final products, oxide and alcohol. It has been shown that the best catalysts for epoxydation of olefins with hydroperoxides must be the compounds of the metals with an electron state of ion d 0 [ru

  18. Evaluation of hyaluronic acid-combined ternary complexes for serum-resistant and targeted gene delivery system.

    Science.gov (United States)

    Hong, Woong-Gil; Jeong, Gyeong-Won; Nah, Jae-Woon

    2018-04-19

    Branched polyethylenimine (bPEI) was well known as high transfection agent, which has many amine group. However, utilization of bPEI was limited due to high toxicity. To solve these problems, bPEI was introduced to low molecular weight water-soluble chitosan (LMWSC) with coupling agent. In addition, hyaluronic acid (HA), one of natural anion polymer, was introduced to binary complex of pDNA/bPEI-grafted LMWSC (LMPEI) to target the specific cancer cell and impart the serum resistant. Ternary complexes of pDNA/LMPEI/HA were prepared by electrostatic charge interaction and their binding affinity and DNase protection assay were conducted by gel retardation assay. Particle size of ternary complexes showed that had each 482 ± 245.4 (pDNA/LMPEI2%/HA, 1:16:1, w/w/w) and 410 ± 78.5 nm (pDNA/LMPEI4%/HA, 1:16:2, w/w/w). Moreover, to demonstrate serum-resistant effect of ternary complexes, particle size of them was measured according to incubated time (0-10 h) under serum condition. Transfection assay of ternary complexes showed that their transfection efficiency in CD44-receptor overexpressed HCT116 cell was higher than CD44-receptor negative CT26 cell. Additionally, intracellular uptake of ternary complexes with propidium iodide (PI)-labeled pDNA was observed to confirm targeting effect and cellular internalization by fluorescence microscopy. These results suggest that ternary complexes are superb gene carrier with excellent serum-resistant and high gene transfection. Copyright © 2017. Published by Elsevier B.V.

  19. Trapping and partial characterization of an adduct postulated to be the covalent catalytic ternary complex of thymidylate synthetase

    International Nuclear Information System (INIS)

    Ahmed, F.; Moore, M.A.; Dunlap, R.B.

    1986-01-01

    The proposed mechanism of action of thymidylate synthetase envisages the formation of a covalent ternary complex of the enzyme via the active site cysteine with dUMP and 5,10-methylenetetrahydrofolate (CH 2 H 4 folate). The authors recent success in using trichloroacetic acid to trap the covalent enzyme-FdUMP binary and ternary (enzyme-FdUMP-CH 2 H 4 folate) complexes led to the use of this technique in attempts to trap the transient covalent catalytic ternary complex. Experiments performed with [2-C 14 ]dUMP and 3 H-CH 2 H 4 folate show that both these ligands remained bound to the enzyme after trichloroacetic acid precipitation. The trapped covalent catalytic ternary complex was subjected to CNBr fragmentation, and the peptides were fractionated by HPLC. The isolated active-site peptide was shown to retain the two ligands and was subjected to a limited sequence analysis by the dansyl-Edman procedure. The inhibitory ternary complex formed with 14 C-FdUMP and 3 H-CH 2 4 folate served as a control. The active-site peptides isolated from the CNBr treated inhibitory ternary complex and the catalytic complex exhibited identical sequences for the first four N-terminal residues, Ala-Leu-Pro-Pro, and the fifth residue was found to be associated with the labeled ligands. Sequence analysis of the active site peptide derived from the carboxymethylated enzyme confirmed this sequence and the 5th residue was shown to be Cm-Cys

  20. Trapping and partial characterization of an adduct postulated to be the covalent catalytic ternary complex of thymidylate synthetase

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, F.; Moore, M.A.; Dunlap, R.B.

    1986-05-01

    The proposed mechanism of action of thymidylate synthetase envisages the formation of a covalent ternary complex of the enzyme via the active site cysteine with dUMP and 5,10-methylenetetrahydrofolate (CH/sub 2/H/sub 4/folate). The authors recent success in using trichloroacetic acid to trap the covalent enzyme-FdUMP binary and ternary (enzyme-FdUMP-CH/sub 2/H/sub 4/folate) complexes led to the use of this technique in attempts to trap the transient covalent catalytic ternary complex. Experiments performed with (2-C/sup 14/)dUMP and /sup 3/H-CH/sub 2/H/sub 4/folate show that both these ligands remained bound to the enzyme after trichloroacetic acid precipitation. The trapped covalent catalytic ternary complex was subjected to CNBr fragmentation, and the peptides were fractionated by HPLC. The isolated active-site peptide was shown to retain the two ligands and was subjected to a limited sequence analysis by the dansyl-Edman procedure. The inhibitory ternary complex formed with /sup 14/C-FdUMP and /sup 3/H-CH/sub 2/ /sub 4/folate served as a control. The active-site peptides isolated from the CNBr treated inhibitory ternary complex and the catalytic complex exhibited identical sequences for the first four N-terminal residues, Ala-Leu-Pro-Pro, and the fifth residue was found to be associated with the labeled ligands. Sequence analysis of the active site peptide derived from the carboxymethylated enzyme confirmed this sequence and the 5th residue was shown to be Cm-Cys.

  1. Photoluminescent nano-sized ternary and quaternary complexes of thorium(IV)

    International Nuclear Information System (INIS)

    Baranwal, B.P.; Jain, A.K.; Varma, A.; Singh, A.K.; Fatma, T.

    2011-01-01

    Some ternary and quaternary complexes of thorium(IV) with the general formula [Th(OOCCH 3 ) 2-n (SB) n (OOCC 15 H 31 ) 2 ] (HSB=Schiff bases and n=1 or 2) have been synthesized by the stepwise substitutions of acetate ions from thorium(IV) acetate, first with straight chain carboxylic acid and then with Schiff bases. The complexes are characterized by elemental analyses, spectral (electronic, infrared, 1 H NMR, FAB mass, photoluminescence and powder XRD) and TEM studies. Conductance measurements indicated non-conducting behaviour of the complexes. Structural parameters from powder XRD data for complexes 5 and 6 which indicate poorly crystalline nano-sized triclinic particles. Electronic absorption spectra of the complexes showed π → π * and n → π * charge transfer transitions. All complexes displayed fluorescence and a correlation was sought between luminescence spectra of complexes in solution at room temperature. On the basis of physico-chemical studies, coordination number 8 was assigned for thorium(IV) in the complexes. The morphology and microstructure of the complexes were examined with transmission electron microscopy (TEM) and the selected area electron diffraction (SAED). (orig.)

  2. Consideration of the Verleur model of far-infrared spectroscopy of ternary compounds

    International Nuclear Information System (INIS)

    Robouch, B. V.; Kisiel, A.; Sheregii, E. M.

    2001-01-01

    The clustering model proposed by Verleur and Barker [Phys. Rev. 149, 715 (1966)] to interpret far infrared data for face-centered-cubic ternary compounds is critically analyzed. It is shown that their approach, satisfactory for fitting some ternary compound spectral curves, is too restricted by its one-parameter β model to be able to describe preferences (with respect to a random distribution case) for the five tetrahedron configurations

  3. A new model for predicting thermodynamic properties of ternary metallic solution from binary components

    International Nuclear Information System (INIS)

    Fang Zheng; Zhang Quanru

    2006-01-01

    A model has been derived to predict thermodynamic properties of ternary metallic systems from those of its three binaries. In the model, the excess Gibbs free energies and the interaction parameter ω 123 for three components of a ternary are expressed as a simple sum of those of the three sub-binaries, and the mole fractions of the components of the ternary are identical with the sub-binaries. This model is greatly simplified compared with the current symmetrical and asymmetrical models. It is able to overcome some shortcomings of the current models, such as the arrangement of the components in the Gibbs triangle, the conversion of mole fractions between ternary and corresponding binaries, and some necessary processes for optimizing the various parameters of these models. Two ternary systems, Mg-Cu-Ni and Cd-Bi-Pb are recalculated to demonstrate the validity and precision of the present model. The calculated results on the Mg-Cu-Ni system are better than those in the literature. New parameters in the Margules equations expressing the excess Gibbs free energies of three binary systems of the Cd-Bi-Pb ternary system are also given

  4. Polarographic and potentiometric studies on some binary and ternary complex systems of dioxouranium(VI)

    International Nuclear Information System (INIS)

    Janarthanam, M.; Sivasankar, B.; Rengaraj, K.; Nair, M.S.

    1995-01-01

    The relative coordinating abilities of donor sites in the potentially tridentate ligands viz., asparagine, glutamine, aspartic acid and glutamic acid towards uranyl ion have been investigated by polarographic and pH-metric techniques. The metal ion forms 1:2 complexes under polarographic conditions. However, only 1:1 complex is observed under pH-metric conditions, where 1:2 complexes do not proceed due to extensive hydrolysis of the metal ion. The relative variations of ΔE 1/2 with pH and ligand concentration supported by conductometric titration data indicate that the primary amino groups in the amino acids are not involved in coordination with uranyl ion. Further, the amide groups in asparagine and glutamine also do not participate in coordination thus rendering these ligands unidentate. In aspartic and glutamic acid complexes, seven- and eight- membered chelate rings are formed involving two terminal carboxyl groups. The mixed ligand complex equilibria of uranyl ion involving aspartic acid/glutamic acid as primary ligands (A) and maleic acid, malonic acid, succinic acid and lactic acid as secondary ligands (B) have also been studied by computer based numerical evaluation of pH titration data. The concentration profiles have indicated the favorability of the formation of ternary complexes in general as reflected in the Δlog K values. (author). 10 refs., 1 fig., 1 tab

  5. A ternary-complex of a suicide gene, a RAGE-binding peptide, and polyethylenimine as a gene delivery system with anti-tumor and anti-angiogenic dual effects in glioblastoma.

    Science.gov (United States)

    Choi, Eunji; Oh, Jungju; Lee, Dahee; Lee, Jaewon; Tan, Xiaonan; Kim, Minkyung; Kim, Gyeungyun; Piao, Chunxian; Lee, Minhyung

    2018-04-13

    The receptor for advanced glycation end-products (RAGE) is involved in tumor angiogenesis. Inhibition of RAGE might be an effective anti-angiogenic therapy for cancer. In this study, a cationic RAGE-binding peptide (RBP) was produced as an antagonist of RAGE, and a ternary-complex consisting of RBP, polyethylenimine (2 kDa, PEI2k), and a suicide gene (pHSVtk) was developed as a gene delivery system with dual functions: the anti-tumor effect of pHSVtk and anti-angiogenic effect of RBP. As an antagonist of RAGE, RBP decreased the secretion of vascular-endothelial growth factor (VEGF) in activated macrophages and reduced the tube-formation of endothelial cells in vitro. In in vitro transfection assays, the RBP/PEI2k/plasmid DNA (pDNA) ternary-complex had higher transfection efficiency than the PEI2k/pDNA binary-complex. In an intracranial glioblastoma animal model, the RBP/PEI2k/pHSVtk ternary-complex reduced α-smooth muscle actin expression, suggesting that the complex has an anti-angiogenic effect. In addition, the ternary-complex had higher pHSVtk delivery efficiency than the PEI2k/pHSVtk and PEI25k/pHSVtk binary-complexes in an animal model. As a result, the ternary-complex induced apoptosis and reduced tumor volume more effectively than the PEI2k/pHSVtk and PEI25k/pHSVtk binary-complexes. In conclusion, due to its dual anti-tumor and anti-angiogenesis effects, the RBP/PEI2k/pHSVtk ternary-complex might be an efficient gene delivery system for the treatment of glioblastoma. Copyright © 2018 Elsevier B.V. All rights reserved.

  6. Binding orientation and interaction of bile salt in its ternary complex with pancreatic lipase-colipase system.

    Science.gov (United States)

    Haque, Neshatul; Prakash Prabhu, N

    2018-05-23

    The interfacial activity of pancreatic lipases (PL) depends on the presence of colipase and bile salt. The activity of PL is inhibited by micellar concentrations of bile salt which can be restored by the addition of colipase. Though the formation of 1:1:1 tertiary complex by lipase-colipase-bile salt micelle is well accepted, the residue-level interactions between lipase-colipase and bile salt are yet to be clearly understood. Molecular dynamic simulations of lipase-colipase complex, lipase and colipase were performed in the presence of a model bile salt, sodium taurocholate (NaTC), at its near-CMC and supra-micellar concentrations. From the interactions obtained from the molecular dynamic simulations, the ternary complex was modelled and compared with earlier reports. The analysis suggested that a micelle of NaTC consisting of nine monomers was formed at the concave groove between lipase and colipase chain and it mainly interacted with the fourth finger of colipase. This complex was mainly stabilized by van der Waals interactions. Interestingly, the C-terminal domain of lipase which holds the colipase did not show any significant role in formation or stabilization of NaTC micelle. Copyright © 2018 Elsevier Inc. All rights reserved.

  7. The role of Glu259 in Escherichia coli elongation factor Tu in ternary complex formation

    DEFF Research Database (Denmark)

    Nautrup Pedersen, Gitte; Rattenborg, Thomas; Knudsen, Charlotte Rohde

    1998-01-01

    Determination of the crystal structure of the ternary complex formed between elongation factor Tu:GTP and aminoacylated tRNA revealed three regions of interaction between elongation factor Tu and tRNA. The structure indicates that the conserved glutamic acid at position 271 in Thermus aquaticus EF-Tu...... could be involved in the binding of the 3' CCA-Phe end of the aminoacylated tRNA. Therefore, the corresponding residue, Glu259, of Escherichia coli EF-Tu was mutated into alanine, aspartic acid, glutamine and tyrosine, in order to substantiate the crystallographic structural evidence and to obtain...... of interaction with tRNA, while mutation to tyrosine abolished completely the interaction with tRNA. Finally, mutation to glutamine resulted in an elongation factor Tu variant behaving like the wild type. In conclusion, the environment around the site binding the CCA-Phe end of the tRNA is very restricted...

  8. Highly photoluminescent europium tetraphenylimidodiphosphinate ternary complexes with heteroaromatic co-ligands. Solution and solid state studies

    Energy Technology Data Exchange (ETDEWEB)

    Pietraszkiewicz, Marek, E-mail: mpietraszkiewicz@ichf.edu.pl [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland); Pietraszkiewicz, Oksana; Karpiuk, Jerzy; Majka, Alina [Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw (Poland); Dutkiewicz, Grzegorz; Borowiak, Teresa [Adam Mickiewicz University, Faculty of Chemistry, Department of Crystallography, Grunwaldzka 6, 60-780 Poznań (Poland); Kaczmarek, Anna M. [L3–Luminescent Lanthanide Lab, f-element coordination chemistry, Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281, Building S3, 9000 Gent (Belgium); Van Deun, Rik, E-mail: rik.vandeun@ugent.be [L3–Luminescent Lanthanide Lab, f-element coordination chemistry, Ghent University, Department of Inorganic and Physical Chemistry, Krijgslaan 281, Building S3, 9000 Gent (Belgium)

    2016-02-15

    Tetraphenylimidodiphosphinate (tpip) forms neutral 3:1 complexes with lanthanide ions. These complexes can accommodate one ancillary planar heterocyclic ligand to complement their coordination sphere of Eu{sup 3+} to coordination number 8. Several co-ligands were tested to form new complexes: 1,10-phenanthroline, bathophenanthroline, 2,4,6-tris(2-pyridyl)-1,3,5-triazine, dipyrido[3,2-f:2′,3′-h]quinoxaline and 2,2′:6′,2′′-terpyridine. The addition of heterocyclic N,N-bidentate co-ligands to the coordination sphere results in a dramatic (by a factor of 45–50) luminescence enhancement of the parent Eu(tpip){sub 3}. The solid-state measurements confirmed that the ancillary ligands strongly increased the photoluminescence quantum yield (PLQY) of the investigated complexes. - Highlights: • We have disovered highly photoluminescent ternary Eu(III) complexes. • They consist of Eu(III) tetraphenylimidodiphosphinate, and planar heterocyclic ligands. • The increase in photoluminescence quantum yields in solution is enhanced up to 50 times in solution. • The solid-state photoluminescence exceeds 80% at room temperature.

  9. Highly photoluminescent europium tetraphenylimidodiphosphinate ternary complexes with heteroaromatic co-ligands. Solution and solid state studies

    International Nuclear Information System (INIS)

    Pietraszkiewicz, Marek; Pietraszkiewicz, Oksana; Karpiuk, Jerzy; Majka, Alina; Dutkiewicz, Grzegorz; Borowiak, Teresa; Kaczmarek, Anna M.; Van Deun, Rik

    2016-01-01

    Tetraphenylimidodiphosphinate (tpip) forms neutral 3:1 complexes with lanthanide ions. These complexes can accommodate one ancillary planar heterocyclic ligand to complement their coordination sphere of Eu 3+ to coordination number 8. Several co-ligands were tested to form new complexes: 1,10-phenanthroline, bathophenanthroline, 2,4,6-tris(2-pyridyl)-1,3,5-triazine, dipyrido[3,2-f:2′,3′-h]quinoxaline and 2,2′:6′,2′′-terpyridine. The addition of heterocyclic N,N-bidentate co-ligands to the coordination sphere results in a dramatic (by a factor of 45–50) luminescence enhancement of the parent Eu(tpip) 3 . The solid-state measurements confirmed that the ancillary ligands strongly increased the photoluminescence quantum yield (PLQY) of the investigated complexes. - Highlights: • We have disovered highly photoluminescent ternary Eu(III) complexes. • They consist of Eu(III) tetraphenylimidodiphosphinate, and planar heterocyclic ligands. • The increase in photoluminescence quantum yields in solution is enhanced up to 50 times in solution. • The solid-state photoluminescence exceeds 80% at room temperature.

  10. Synthesis, structural characterization, in vitro antimicrobial and anticancer activity studies of ternary metal complexes containing glycine amino acid and the anti-inflammatory drug lornoxicam

    Science.gov (United States)

    Mahmoud, Walaa H.; Mohamed, Gehad G.; El-Dessouky, Maher M. I.

    2015-02-01

    Mixed ligand complexes were synthesized using lornoxicam (LOR) as the primary ligand and glycine amino acid (HGly) as the secondary ligand. They were characterized by FT-IR, UV-Vis, mass, 1H NMR, ESR spectral studies, TG-DTG, X-ray powder diffraction and physical analytical studies. From the molar conductance, magnetic moment and electronic spectral data of the synthesized complexes, general formulae of [M(LOR)2(Gly)]·Xn·yH2O where M = Cr(III) (X = Cl, n = 2, y = 3), Mn(II) (X = Cl, n = 1, y = 1), Co(II) (X = BF4, n = 1, y = 0), Ni(II) (X = Cl, n = 1, y = 0), Cu(II) (X = BF4, n = 1, y = 2) and Zn(II) (X = BF4, n = 1, y = 2) and (M = Fe(II) (X = BF4, n = 1, y = 1) and Fe(III) (X = Cl, n = 2, y = 1) with an octahedral structure were proposed. Thermal analyses show that the complexes lose water molecules of hydration initially and subsequently expel anionic parts and organic ligands in continuous steps. The kinetic parameters namely E, ΔH∗, ΔS∗ and ΔG∗ illustrate the spontaneous association of the metal and ligands in the formation of the complexes. The antimicrobial efficiency of the LOR and HGly ligands and the ternary complexes were examined by in vitro method against various pathogenic bacterial and fungal strains. The metal complexes were found to possess efficient antimicrobial properties compared to lornoxicam and most of these complexes could turn out to be excellent models for the design of effective antibiotic drug substances. Also, the two ligands, in comparison to ternary metal complexes are screened for their anticancer activity against breastic cancer cell line. The results showed that the metal complexes be more active than the parent LOR and glycine free ligands except Cr(III) ternary complex which was found to be inactive.

  11. A metallic solution model with adjustable parameter for describing ternary thermodynamic properties from its binary constituents

    International Nuclear Information System (INIS)

    Fang Zheng; Qiu Guanzhou

    2007-01-01

    A metallic solution model with adjustable parameter k has been developed to predict thermodynamic properties of ternary systems from those of its constituent three binaries. In the present model, the excess Gibbs free energy for a ternary mixture is expressed as a weighted probability sum of those of binaries and the k value is determined based on an assumption that the ternary interaction generally strengthens the mixing effects for metallic solutions with weak interaction, making the Gibbs free energy of mixing of the ternary system more negative than that before considering the interaction. This point is never considered in the models currently reported, where the only difference in a geometrical definition of molar values of components is considered that do not involve thermodynamic principles but are completely empirical. The current model describes the results of experiments very well, and by adjusting the k value also agrees with those from models used widely in the literature. Three ternary systems, Mg-Cu-Ni, Zn-In-Cd, and Cd-Bi-Pb are recalculated to demonstrate the method of determining k and the precision of the model. The results of the calculations, especially those in Mg-Cu-Ni system, are better than those predicted by the current models in the literature

  12. Photoluminescent behaviors of several kinds of europium ternary complexes doped in PMMA

    International Nuclear Information System (INIS)

    Liu, H.-G.; Lee, Yong-Ill; Park, Seongtae; Jang, Kiwan; Kim, Sang Su

    2004-01-01

    Four kinds of europium ternary complexes; Eu(DBM) 3 phen, Eu(DBM) 3 (DB-bpy), Eu(DBM) 3 (DN-bpy) and Eu(DBM) 3 biq (DBM, phen, DB-bpy, DN-bpy and biq refer to Dibenzoylmethane, 1,10-phenanthroline, 4,4'-Di-tert-butyl-2,2'-dipyridyl, 4,4'-Dinonyl-2,2'-dipyridyl and 2,2'-Biquinoline, respectively), were doped in poly(methyl methacrylate) (PMMA) matrix. The luminescence properties of the composites were investigated by emission spectroscopy and lifetime measurements. It was found that the composites formed by the three complexes, Eu(DBM) 3 phen, Eu(DBM) 3 (DB-bpy), and Eu(DBM) 3 (DN-bpy), exhibit strong luminescence and similar emission spectral characteristics to Eu(III). Whereas, Eu(DBM) 3 biq shows large differences in its luminescence spectrum compared to those of other complexes. The luminescence was very weak and broad. The emission spectral features of Eu(III) in the Eu(DBM) 3 biq/PMMA systems change with the molar ratios of the complex and PMMA. The lifetime of 5 D 0 level of Eu(III) in Eu(DBM) 3 biq/PMMA systems is shorter than those in the other systems. The luminescence intensity of Eu(III) in Eu(DBM) 3 biq/PMMA systems decreases gradually when exposed to UV-light while the broad emission band becomes stronger

  13. New insight into the ternary complexes of uranyl carbonate in seawater.

    Science.gov (United States)

    Beccia, M R; Matara-Aho, M; Reeves, B; Roques, J; Solari, P L; Monfort, M; Moulin, C; Den Auwer, C

    2017-11-01

    Uranium is naturally present in seawater at trace levels and may in some cases be present at higher concentrations, due to anthropogenic nuclear activities. Understanding uranium speciation in seawater is thus essential for predicting and controlling its behavior in this specific environmental compartment and consequently, its possible impact on living organisms. The carbonato calcic complex Ca 2 UO 2 (CO 3 ) 3 was previously identified as the main uranium species in natural seawater, together with CaUO 2 (CO 3 ) 3 2- . In this work, we further investigate the role of the alkaline earth cation in the structure of the ternary uranyl-carbonate complexes. For this purpose, artificial seawater, free of Mg 2+ and Ca 2+ , using Sr 2+ as a spectroscopic probe was prepared. Combining TRLIF and EXAFS spectroscopy, together with DFT and theoretical thermodynamic calculations, evidence for the presence of Sr alkaline earth counter ion in the complex structure can be asserted. Furthermore, data suggest that when Ca 2+ is replaced by Sr 2+ , SrUO 2 (CO 3 ) 3 2- is the main complex in solution and it occurs with the presence of at least one monodentate carbonate in the uranyl coordination sphere. Copyright © 2017 Elsevier Ltd. All rights reserved.

  14. Ternary fission

    International Nuclear Information System (INIS)

    Wagemans, C.

    1991-01-01

    Since its discovery in 1946, light (charged) particle accompanied fission (ternary fission) has been extensively studied, for spontaneous as well as for induced fission reactions. The reason for this interest was twofold: the ternary particles being emitted in space and time close to the scission point were expected to supply information on the scission point configuration and the ternary fission process was an important source of helium, tritium, and hydrogen production in nuclear reactors, for which data were requested by the nuclear industry. Significant experimental progress has been realized with the advent of high-resolution detectors, powerful multiparameter data acquisition systems, and intense neutron and photon beams. As far as theory is concerned, the trajectory calculations (in which scission point parameters are deduced from the experimental observations) have been very much improved. An attempt was made to explain ternary particle emission in terms of a Plateau-Rayleigh hydrodynamical instability of a relatively long cylindrical neck or cylindrical nucleus. New results have also been obtained on the so-called open-quotes trueclose quotes ternary fission (fission in three about-equal fragments). The spontaneous emission of charged particles has also clearly been demonstrated in recent years. This chapter discusses the main characteristics of ternary fission, theoretical models, light particle emission probabilities, the dependence of the emission probabilities on experimental variables, light particle energy distributions, light particle angular distributions, correlations between light particle accompanied fission observables, open-quotes trueclose quotes ternary fission, and spontaneous emission of heavy ions. 143 refs., 18 figs., 8 tabs

  15. Ternary iron(II) complex with an emissive imidazopyridine arm from Schiff base cyclizations and its oxidative DNA cleavage activity.

    Science.gov (United States)

    Mukherjee, Arindam; Dhar, Shanta; Nethaji, Munirathinam; Chakravarty, Akhil R

    2005-01-21

    The ternary iron(II) complex [Fe(L')(L")](PF6)3(1) as a synthetic model for the bleomycins, where L' and L" are formed from metal-mediated cyclizations of N,N'-(2-hydroxypropane-1,3-diyl)bis(pyridine-2-aldimine)(L), is synthesized and structurally characterized by X-ray crystallography. In the six-coordinate iron(ii) complex, ligands L' and L" show tetradentate and bidentate chelating modes of bonding. Ligand L' is formed from an intramolecular attack of the alcoholic OH group of L to one imine moiety leading to the formation of a stereochemically constrained five-membered ring. Ligand L" which is formed from an intermolecular reaction involving one imine moiety of L and pyridine-2-carbaldehyde has an emissive cationic imidazopyridine pendant arm. The complex binds to double-stranded DNA in the minor groove giving a Kapp value of 4.1 x 10(5) M(-1) and displays oxidative cleavage of supercoiled DNA in the presence of H2O2 following a hydroxyl radical pathway. The complex also shows photo-induced DNA cleavage activity on UV light exposure involving formation of singlet oxygen as the reactive species.

  16. Characterization of the ternary Usher syndrome SANS/ush2a/whirlin protein complex.

    Science.gov (United States)

    Sorusch, Nasrin; Bauß, Katharina; Plutniok, Janet; Samanta, Ananya; Knapp, Barbara; Nagel-Wolfrum, Kerstin; Wolfrum, Uwe

    2017-03-15

    The Usher syndrome (USH) is the most common form of inherited deaf-blindness, accompanied by vestibular dysfunction. Due to the heterogeneous manifestation of the clinical symptoms, three USH types (USH1-3) and additional atypical forms are distinguished. USH1 and USH2 proteins have been shown to function together in multiprotein networks in photoreceptor cells and hair cells. Mutations in USH proteins are considered to disrupt distinct USH protein networks and finally lead to the development of USH.To get novel insights into the molecular pathomechanisms underlying USH, we further characterize the periciliary USH protein network in photoreceptor cells. We show the direct interaction between the scaffold protein SANS (USH1G) and the transmembrane adhesion protein ush2a and that both assemble into a ternary USH1/USH2 complex together with the PDZ-domain protein whirlin (USH2D) via mutual interactions. Immunohistochemistry and proximity ligation assays demonstrate co-localization of complex partners and complex formation, respectively, in the periciliary region, the inner segment and at the synapses of rodent and human photoreceptor cells. Protein-protein interaction assays and co-expression of complex partners reveal that pathogenic mutations in USH1G severely affect formation of the SANS/ush2a/whirlin complex. Translational read-through drug treatment, targeting the c.728C > A (p.S243X) nonsense mutation, restored SANS scaffold function. We conclude that USH1 and USH2 proteins function together in higher order protein complexes. The maintenance of USH1/USH2 protein complexes depends on multiple USH1/USH2 protein interactions, which are disrupted by pathogenic mutations in USH1G protein SANS. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  17. Elongation factor Ts directly facilitates the formation and disassembly of the Escherichia coli elongation factor Tu·GTP·aminoacyl-tRNA ternary complex.

    Science.gov (United States)

    Burnett, Benjamin J; Altman, Roger B; Ferrao, Ryan; Alejo, Jose L; Kaur, Navdep; Kanji, Joshua; Blanchard, Scott C

    2013-05-10

    Aminoacyl-tRNA (aa-tRNA) enters the ribosome in a ternary complex with the G-protein elongation factor Tu (EF-Tu) and GTP. EF-Tu·GTP·aa-tRNA ternary complex formation and decay rates are accelerated in the presence of the nucleotide exchange factor elongation factor Ts (EF-Ts). EF-Ts directly facilitates the formation and disassociation of ternary complex. This system demonstrates a novel function of EF-Ts. Aminoacyl-tRNA enters the translating ribosome in a ternary complex with elongation factor Tu (EF-Tu) and GTP. Here, we describe bulk steady state and pre-steady state fluorescence methods that enabled us to quantitatively explore the kinetic features of Escherichia coli ternary complex formation and decay. The data obtained suggest that both processes are controlled by a nucleotide-dependent, rate-determining conformational change in EF-Tu. Unexpectedly, we found that this conformational change is accelerated by elongation factor Ts (EF-Ts), the guanosine nucleotide exchange factor for EF-Tu. Notably, EF-Ts attenuates the affinity of EF-Tu for GTP and destabilizes ternary complex in the presence of non-hydrolyzable GTP analogs. These results suggest that EF-Ts serves an unanticipated role in the cell of actively regulating the abundance and stability of ternary complex in a manner that contributes to rapid and faithful protein synthesis.

  18. Stopped Flow Kinetics of MnII Catalysed Periodate Oxidation of 2, 3- dimethylaniline - Evaluation of Stability Constant of the Ternary Intermediate Complex

    Directory of Open Access Journals (Sweden)

    Rajneesh Dutt Kaushik

    2015-03-01

    Full Text Available The formation of ternary intermediate unstable complex during the oxidation of aromatic amines by periodate ion catalysed by MnII has been proposed in case of some anilines. This paper is the first report on stopped-flow kinetic study and evaluation of stability constant of ternary complex forming in the MnII - catalysed periodate oxidation of 2, 3-dimethylaniline (D in acetone-water medium. Stop-flow spectrophotometric method was used to study the ternary complex formation and to determine its stability constant. The stop-flow trace shows the reaction to occur in two steps. The first step, which is presumably the formation of ternary complex, is relatively fast while the second stage is relatively quite slow. The stability constant evaluated for D - MnII - IO4- ternary complex by determining  equilibrium absorbance is (2.2 ± 1.0 × 105. Kinetics of ternary complex formation was defined by the rate law(A  under pseudo first order conditions. ln{[C2]eq / ( [C2]eq -[C2]} = kobs . t (A where, kobs is the pseudo first order rate constant, [C2] is concentration of ternary complex at given time t, and [C2]eq is the equilibrium concentration of ternary complex. © 2015 BCREC UNDIP. All rights reservedReceived: 3rd October 2014; Revised: 4th December 2014; Accepted: 15th December 2014How to Cite: Kaushik, R.D., Agarwal, R., Tyagi, P., Singh, O., Singh, J. (2015. Stopped Flow Kinetics of MnII Catalysed Periodate Oxidation of 2,3-dimethylaniline - Evaluation of Stability Constant of the Ternary Intermediate Complex. Bulletin of Chemical Reaction Engineering & Catalysis, 10 (1: 78-87. (doi:10.9767/bcrec.10.1.7621.78-87Permalink/DOI: http://dx.doi.org/10.9767/bcrec.10.1.7621.78-87

  19. Determination for Enterobacter cloacae based on a europium ternary complex labeled DNA probe

    Science.gov (United States)

    He, Hui; Niu, Cheng-Gang; Zeng, Guang-Ming; Ruan, Min; Qin, Pin-Zhu; Liu, Jing

    2011-11-01

    The fast detection and accurate diagnosis of the prevalent pathogenic bacteria is very important for the treatment of disease. Nowadays, fluorescence techniques are important tools for diagnosis. A two-probe tandem DNA hybridization assay was designed for the detection of Enterobacter cloacae based on time-resolved fluorescence. In this work, the authors synthesized a novel europium ternary complex Eu(TTA) 3(5-NH 2-phen) with intense luminescence, high fluorescence quantum yield and long lifetime before. We developed a method based on this europium complex for the specific detection of original extracted DNA from E. cloacae. In the hybridization assay format, the reporter probe was labeled with Eu(TTA) 3(5-NH 2-phen) on the 5'-terminus, and the capture probe capture probe was covalent immobilized on the surface of the glutaraldehyde treated glass slides. The original extracted DNA of samples was directly used without any DNA purification and amplification. The detection was conducted by monitoring the fluorescence intensity from the glass surface after DNA hybridization. The detection limit of the DNA was 5 × 10 -10 mol L -1. The results of the present work proved that this new approach was easy to operate with high sensitivity and specificity. It could be conducted as a powerful tool for the detection of pathogen microorganisms in the environment.

  20. Spectroscopic identification of binary and ternary surface complexes of Np(V) on gibbsite.

    Science.gov (United States)

    Gückel, Katharina; Rossberg, André; Müller, Katharina; Brendler, Vinzenz; Bernhard, Gert; Foerstendorf, Harald

    2013-12-17

    For the first time, detailed molecular information on the Np(V) sorption species on amorphous Al(OH)3 and crystalline gibbsite was obtained by in situ time-resolved Attenuated Total Reflection Fourier-Transform Infrared (ATR FT-IR) and Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. The results consistently demonstrate the formation of mononuclear inner sphere complexes of the NpO2(+) ion irrespective of the prevailing atmospheric condition. The impact of the presence of atmospheric equivalent added carbonate on the speciation in solution and on the surfaces becomes evident from vibrational data. While the 1:1 aqueous carbonato species (NpO2CO3(-)) was found to become predominant in the circumneutral pH range, it is most likely that this species is sorbed onto the gibbsite surface as a ternary inner sphere surface complex where the NpO2(+) moiety is directly coordinated to the functional groups of the gibbsite's surface. These findings are corroborated by results obtained from EXAFS spectroscopy providing further evidence for a bidentate coordination of the Np(V) ion on amorphous Al(OH)3. The identification of the Np(V) surface species on gibbsite constitutes a basic finding for a comprehensive description of the dissemination of neptunium in groundwater systems.

  1. Combining NMR and small angle X-ray and neutron scattering in the structural analysis of a ternary protein-RNA complex

    International Nuclear Information System (INIS)

    Hennig, Janosch; Wang, Iren; Sonntag, Miriam; Gabel, Frank; Sattler, Michael

    2013-01-01

    Many processes in the regulation of gene expression and signaling involve the formation of protein complexes involving multi-domain proteins. Individual domains that mediate protein-protein and protein-nucleic acid interactions are typically connected by flexible linkers, which contribute to conformational dynamics and enable the formation of complexes with distinct binding partners. Solution techniques are therefore required for structural analysis and to characterize potential conformational dynamics. Nuclear magnetic resonance spectroscopy (NMR) provides such information but often only sparse data are obtained with increasing molecular weight of the complexes. It is therefore beneficial to combine NMR data with additional structural restraints from complementary solution techniques. Small angle X-ray/neutron scattering (SAXS/SANS) data can be efficiently combined with NMR-derived information, either for validation or by providing additional restraints for structural analysis. Here, we show that the combination of SAXS and SANS data can help to refine structural models obtained from data-driven docking using HADDOCK based on sparse NMR data. The approach is demonstrated with the ternary protein-protein-RNA complex involving two RNA recognition motif (RRM) domains of Sex-lethal, the N-terminal cold shock domain of Upstream-to-N-Ras, and msl-2 mRNA. Based on chemical shift perturbations we have mapped protein-protein and protein-RNA interfaces and complemented this NMR-derived information with SAXS data, as well as SANS measurements on subunit-selectively deuterated samples of the ternary complex. Our results show that, while the use of SAXS data is beneficial, the additional combination with contrast variation in SANS data resolves remaining ambiguities and improves the docking based on chemical shift perturbations of the ternary protein-RNA complex.

  2. Combining NMR and small angle X-ray and neutron scattering in the structural analysis of a ternary protein-RNA complex

    Energy Technology Data Exchange (ETDEWEB)

    Hennig, Janosch; Wang, Iren; Sonntag, Miriam [Institute of Structural Biology, Helmholtz Zentrum Muenchen (Germany); Gabel, Frank [Extremophiles and Large Molecular Assemblies Group (ELMA), Institut de Biologie Structurale (IBS) CEA-CNRS-UJF (France); Sattler, Michael, E-mail: sattler@helmholtz-muenchen.de [Institute of Structural Biology, Helmholtz Zentrum Muenchen (Germany)

    2013-05-15

    Many processes in the regulation of gene expression and signaling involve the formation of protein complexes involving multi-domain proteins. Individual domains that mediate protein-protein and protein-nucleic acid interactions are typically connected by flexible linkers, which contribute to conformational dynamics and enable the formation of complexes with distinct binding partners. Solution techniques are therefore required for structural analysis and to characterize potential conformational dynamics. Nuclear magnetic resonance spectroscopy (NMR) provides such information but often only sparse data are obtained with increasing molecular weight of the complexes. It is therefore beneficial to combine NMR data with additional structural restraints from complementary solution techniques. Small angle X-ray/neutron scattering (SAXS/SANS) data can be efficiently combined with NMR-derived information, either for validation or by providing additional restraints for structural analysis. Here, we show that the combination of SAXS and SANS data can help to refine structural models obtained from data-driven docking using HADDOCK based on sparse NMR data. The approach is demonstrated with the ternary protein-protein-RNA complex involving two RNA recognition motif (RRM) domains of Sex-lethal, the N-terminal cold shock domain of Upstream-to-N-Ras, and msl-2 mRNA. Based on chemical shift perturbations we have mapped protein-protein and protein-RNA interfaces and complemented this NMR-derived information with SAXS data, as well as SANS measurements on subunit-selectively deuterated samples of the ternary complex. Our results show that, while the use of SAXS data is beneficial, the additional combination with contrast variation in SANS data resolves remaining ambiguities and improves the docking based on chemical shift perturbations of the ternary protein-RNA complex.

  3. Study on effect of L-arginine on solubility and dissolution of Zaltoprofen: Preparation and characterization of binary and ternary cyclodextrin inclusion complexes

    Science.gov (United States)

    Sherje, Atul P.; Patel, Forum; Murahari, Manikanta; Suvarna, Vasanti; Patel, Kavitkumar

    2018-02-01

    The present study demonstrated the binary and ternary complexes of Zaltoprofen (ZPF) with β-CD and HP-β-CD. The products were characterized using solubility, in vitro dissolution, and DSC studies. The mode of interaction of guest and host was revealed through 1H NMR and FT-IR studies. A significant increase was noticed in the stability constant (Kc) and complexation efficiency (CE) of β-CD and HP-β-CD due to addition of L-Arg in ternary complexes. The ternary complexes showed greater increase in solubility and dissolution of ZPF than binary complexes. Thus, ternary system of ZPF could be an innovative approach for its solubility and dissolution enhancement.

  4. Comparative analysis of the ternary complex factors Elk-1, SAP-1a and SAP-2 (ERP/NET).

    Science.gov (United States)

    Price, M A; Rogers, A E; Treisman, R

    1995-06-01

    A transcription factor ternary complex composed of Serum Response Factor (SRF) and Ternary Complex Factor (TCF) mediates the response of the c-fos Serum Response Element (SRE) to growth factors and mitogens. Three Ets domain proteins, Elk-1, SAP-1 and ERP/NET, have been reported to have the properties of TCF. Here we compare Elk-1 and SAP-1a with the human ERP/NET homologue SAP-2. All three TCF RNAs are ubiquitously expressed at similar relative levels. All three proteins contain conserved regions that interact with SRF and the c-fos SRE with comparable efficiency, but in vitro complex formation by SAP-2 is strongly inhibited by its C-terminal sequences. Similarly, only Elk-1 and SAP-1a efficiently bind the c-fos SRE in vivo; ternary complex formation by SAP-2 is weak and is substantially unaffected by serum stimulation or v-ras co-expression. All three TCFs contain C-terminal transcriptional activation domains that are phosphorylated following growth factor stimulation. Activation requires conserved S/T-P motifs found in all the TCF family members. Each TCF activation domain can be phosphorylated in vitro by partially purified ERK2, and ERK activation in vivo is sufficient to potentiate transcriptional activation.

  5. Preparation and photoluminescence enhancement in terbium(III ternary complexes with β-diketone and monodentate auxiliary ligands

    Directory of Open Access Journals (Sweden)

    Devender Singh

    2016-12-01

    Full Text Available A series of new solid ternary complexes of terbium(III ion based on β-diketone ligand acetylacetone (acac and monodentate auxiliary ligands (aqua/urea/triphenylphosphineoxide/pyridine-N-oxide had been prepared. The structural characterizations of synthesized ternary compounds were studied by means of elemental analysis, infrared (IR, and proton nuclear magnetic resonance (NMR spectral techniques. The optical characteristics were investigated with absorption as well as photoluminescence spectroscopy. Thermal behavior of compounds was examined by TGA/DTA analysis and all metal complexes were found to have good thermal stability. The luminescence decay time of complexes were also calculated by monitoring at emission wavelength corresponding to 5D4 → 7F5 transition. A comparative inspection of the luminescent behavior of prepared ternary compounds was performed in order to determine the function of auxiliary ligands in the enhancement of luminescence intensity produced by central terbium(III ion. The color coordinates values suggested that compounds showed bright green emission in visible region in electromagnetic spectrum. Complexes producing green light could play a significant role in the fabrication of efficient light conversion molecular devices for display purposes and lightning systems.

  6. Inclusion complex formation of ternary system: Fluoroscein-p-sulfonato calix[4]arene-Cu(2+) by cooperative binding.

    Science.gov (United States)

    Gawhale, Sharadchandra; Jadhav, Ankita; Rathod, Nilesh; Malkhede, Dipalee; Chaudhari, Gajanan

    2015-09-05

    The aqueous solution of fluorescein-para sulfonato calix[4]arene-metal ion complex has been studied based on absorption, fluorescence, (1)H NMR and FTIR spectroscopic results. It was found that the fluorescence intensity quenched regularly upon addition of pSCX4 and metal ion. The quenching constants and binding constants were determined for pSCX4-FL and pSCX4-FL-Cu(2+) systems. 1:1 stoichiometry is obtained for pSCX4-Cu(2+) system by continuous variation method. The NMR and IR results indicates the interaction among FL, pSCX4 and Cu(2+). The combined results demonstrate the cooperative binding to design the complex for ternary system. The life time for binary and ternary system has been studied. Copyright © 2015 Elsevier B.V. All rights reserved.

  7. Host-Guest Interaction of Cucurbit[8]uril with N-(3-Aminopropyl)cyclohexylamine: Cyclohexyl Encapsulation Triggered Ternary Complex.

    Science.gov (United States)

    Xia, Yu; Wang, Chuan-Zeng; Tian, Mengkui; Tao, Zhu; Ni, Xin-Long; Prior, Timothy J; Redshaw, Carl

    2018-01-15

    The host-guest interaction of a series of cyclohexyl-appended guests with cucurbit[8]uril (Q[8]) was studied by ¹H NMR spectroscopy, isothermal titration calorimetry (ITC), and X-ray crystallography. The X-ray structure revealed that two cycloalkane moieties can be simultaneously encapsulated in the hydrophobic cavity of the Q[8] host to form a ternary complex for the first time.

  8. Host-Guest Interaction of Cucurbit[8]uril with N-(3-Aminopropylcyclohexylamine: Cyclohexyl Encapsulation Triggered Ternary Complex

    Directory of Open Access Journals (Sweden)

    Yu Xia

    2018-01-01

    Full Text Available The host-guest interaction of a series of cyclohexyl-appended guests with cucurbit[8]uril (Q[8] was studied by 1H NMR spectroscopy, isothermal titration calorimetry (ITC, and X-ray crystallography. The X-ray structure revealed that two cycloalkane moieties can be simultaneously encapsulated in the hydrophobic cavity of the Q[8] host to form a ternary complex for the first time.

  9. An unexpected phosphate binding site in Glyceraldehyde 3-Phosphate Dehydrogenase: Crystal structures of apo, holo and ternary complex of Cryptosporidium parvum enzyme

    Directory of Open Access Journals (Sweden)

    Chattopadhyay Debasish

    2009-02-01

    Full Text Available Abstract Background The structure, function and reaction mechanism of glyceraldehyde 3-phosphate dehydrogenase (GAPDH have been extensively studied. Based on these studies, three anion binding sites have been identified, one 'Ps' site (for binding the C-3 phosphate of the substrate and two sites, 'Pi' and 'new Pi', for inorganic phosphate. According to the original flip-flop model, the substrate phosphate group switches from the 'Pi' to the 'Ps' site during the multistep reaction. In light of the discovery of the 'new Pi' site, a modified flip-flop mechanism, in which the C-3 phosphate of the substrate binds to the 'new Pi' site and flips to the 'Ps' site before the hydride transfer, was proposed. An alternative model based on a number of structures of B. stearothermophilus GAPDH ternary complexes (non-covalent and thioacyl intermediate proposes that in the ternary Michaelis complex the C-3 phosphate binds to the 'Ps' site and flips from the 'Ps' to the 'new Pi' site during or after the redox step. Results We determined the crystal structure of Cryptosporidium parvum GAPDH in the apo and holo (enzyme + NAD state and the structure of the ternary enzyme-cofactor-substrate complex using an active site mutant enzyme. The C. parvum GAPDH complex was prepared by pre-incubating the enzyme with substrate and cofactor, thereby allowing free movement of the protein structure and substrate molecules during their initial encounter. Sulfate and phosphate ions were excluded from purification and crystallization steps. The quality of the electron density map at 2Å resolution allowed unambiguous positioning of the substrate. In three subunits of the homotetramer the C-3 phosphate group of the non-covalently bound substrate is in the 'new Pi' site. A concomitant movement of the phosphate binding loop is observed in these three subunits. In the fourth subunit the C-3 phosphate occupies an unexpected site not seen before and the phosphate binding loop remains in

  10. Some new protonated ternary complexes of rare-earths with CDTA/DTPA and keto-glutaric acid

    International Nuclear Information System (INIS)

    Tripathi, S.P.; Chaturvedi, G.K.; Sharma, R.C.

    1981-01-01

    Potentiometric evidences have been cited for the formation of 1:1:1, M(III)-CDTA/DTPA-H 2 KGA ternary complexes in the solution equilibria (where M(III)=LA(III), Pr(III), Nd(III), Gd(III) or Dy(III); CDTA=1,2-diaminocyclohexanetetra-acetic acid; DTPA=diethylenetriaminepenta-acetic acid and H 2 KGA= β-ketoglutaric acid). Indications have been cited for the formation of protonated mixed ligand complexes at low pH as intermediate products, which undergo deprotonation at comparatively high pH forming 1:1:1, ternary species. The formation constants (log Ksub(MLL')) for the protonated ternary species, formed by simultaneous addition of both the ligands to metal ion and their deprotonation constants - log Ksub(A)sup(H) have been evaluated. The following order in the relative stabilities of the resulting complexes in terms of metal ions, La(III) < Pr(III) < Nd(III) < Gd(III) < Dy(III), has been observed. (author)

  11. Elongation Factor Ts Directly Facilitates the Formation and Disassembly of the Escherichia coli Elongation Factor Tu·GTP·Aminoacyl-tRNA Ternary Complex*

    Science.gov (United States)

    Burnett, Benjamin J.; Altman, Roger B.; Ferrao, Ryan; Alejo, Jose L.; Kaur, Navdep; Kanji, Joshua; Blanchard, Scott C.

    2013-01-01

    Aminoacyl-tRNA enters the translating ribosome in a ternary complex with elongation factor Tu (EF-Tu) and GTP. Here, we describe bulk steady state and pre-steady state fluorescence methods that enabled us to quantitatively explore the kinetic features of Escherichia coli ternary complex formation and decay. The data obtained suggest that both processes are controlled by a nucleotide-dependent, rate-determining conformational change in EF-Tu. Unexpectedly, we found that this conformational change is accelerated by elongation factor Ts (EF-Ts), the guanosine nucleotide exchange factor for EF-Tu. Notably, EF-Ts attenuates the affinity of EF-Tu for GTP and destabilizes ternary complex in the presence of non-hydrolyzable GTP analogs. These results suggest that EF-Ts serves an unanticipated role in the cell of actively regulating the abundance and stability of ternary complex in a manner that contributes to rapid and faithful protein synthesis. PMID:23539628

  12. Potentiometric studies on ternary complexes involving some divalent transition metal ions, gallic acid and biologically abundant aliphatic dicarboxylic acids in aqueous solutions

    Directory of Open Access Journals (Sweden)

    Abdelatty Mohamed Radalla

    2015-06-01

    Full Text Available Formation of binary and ternary complexes of the divalent transition metal ions, Cu2+, Ni2+, Co2+ and Zn2+ with gallic acid and the biologically important aliphatic dicarboxylic acids (adipic, succinic, malic, malonic, maleic, tartaric and oxalic acids were investigated by means of the potentiometric technique at 25 °C and I = 0.10 mol dm−3 NaNO3. The acid-base properties of the ligands were investigated and discussed. The acidity constants of gallic acid and aliphatic dicarboxylic acids were determined and used for determining the stability constants of the binary and ternary complexes formed in the aqueous medium under the above experimental conditions. The formation of the different 1:1 and 1:2 binary complexes and 1:1:1 ternary complexes are inferred from the corresponding potentiometric pH-metric titration curves. The ternary complex formation was found to occur in a stepwise manner. The stability constants of these binary and ternary systems were calculated. The values of Δ log K, percentage of relative stabilization (%R.S. and log X were evaluated and discussed. The concentration distribution of the various complex species formed in solution was evaluated and discussed. The mode of chelation of ternary complexes formed was ascertained by conductivity measurements.

  13. Spectroscopic evidence for ternary surface complexes in the lead(II)-malonic acid-hematite system

    Science.gov (United States)

    Lenhart, J.J.; Bargar, J.R.; Davis, J.A.

    2001-01-01

    Using extended X-ray absorption fine structure (EXAFS) and attenuated total reflectance Fourier-transform infrared (ATR-FTIR) measurements, we examined the sorption of Pb(II) to hematite in the presence of malonic acid. Pb LIII-edge EXAFS measurements performed in the presence of malonate indicate the presence of both Fe and C neighbors, suggesting that a major fraction of surface-bound malonate is bonded to adsorbed Pb(II). In the absence of Pb(II), ATR-FTIR measurements of sorbed malonate suggest the formation of more than one malonate surface complex. The dissimilarity of the IR spectrum of malonate sorbed on hematite to those for aqueous malonate suggest at least one of the sorbed malonate species is directly coordinated to surface Fe atoms in an inner-sphere mode. In the presence of Pb, little change is seen in the IR spectrum for sorbed malonate, indicating that geometry of malonate as it coordinates to sorbed Pb(II) adions is similar to the geometry of malonate as it coordinates to Fe in the hematite surface. Fits of the raw EXAFS spectra collected from pH 4 to pH 8 result in average Pb-C distances of 2.98 to 3.14 A??, suggesting the presence of both four- and six-membered Pb-malonate rings. The IR results are consistent with this interpretation. Thus, our results suggest that malonate binds to sorbed Pb(II) adions, forming ternary metal-bridging surface complexes. ?? 2001 Academic Press.

  14. Predictive thermodynamic models for liquid--liquid extraction of single, binary and ternary lanthanides and actinides

    International Nuclear Information System (INIS)

    Hoh, Y.C.

    1977-03-01

    Chemically based thermodynamic models to predict the distribution coefficients and the separation factors for the liquid--liquid extraction of lanthanides-organophosphorus compounds were developed by assuming that the quotient of the activity coefficients of each species varies slightly with its concentrations, by using aqueous lanthanide or actinide complexes stoichiometric stability constants expressed as its degrees of formation, by making use of the extraction mechanism and the equilibrium constant for the extraction reaction. For a single component system, the thermodynamic model equations which predict the distribution coefficients, are dependent on the free organic concentration, the equilibrated ligand and hydrogen ion concentrations, the degree of formation, and on the extraction mechanism. For a binary component system, the thermodynamic model equation which predicts the separation factors is the same for all cases. This model equation is dependent on the degrees of formation of each species in their binary system and can be used in a ternary component system to predict the separation factors for the solutes relative to each other

  15. Improving Rice Modeling Success Rate with Ternary Non-structural Fertilizer Response Model.

    Science.gov (United States)

    Li, Juan; Zhang, Mingqing; Chen, Fang; Yao, Baoquan

    2018-06-13

    Fertilizer response modelling is an important technical approach to realize metrological fertilization on rice. With the goal of solving the problems of a low success rate of a ternary quadratic polynomial model (TPFM) and to expand the model's applicability, this paper established a ternary non-structural fertilizer response model (TNFM) based on the experimental results from N, P and K fertilized rice fields. Our research results showed that the TNFM significantly improved the modelling success rate by addressing problems arising from setting the bias and multicollinearity in a TPFM. The results from 88 rice field trials in China indicated that the proportion of typical TNFMs that satisfy the general fertilizer response law of plant nutrition was 40.9%, while the analogous proportion of TPFMs was only 26.1%. The recommended fertilization showed a significant positive linear correlation between the two models, and the parameters N 0 , P 0 and K 0 that estimated the value of soil supplying nutrient equivalents can be used as better indicators of yield potential in plots where no N or P or K fertilizer was applied. The theoretical analysis showed that the new model has a higher fitting accuracy and a wider application range.

  16. Validation of quantitative analysis method for triamcinolone in ternary complexes by UV-Vis spectrophotometry

    Directory of Open Access Journals (Sweden)

    GEORGE DARLOS A. AQUINO

    2011-06-01

    Full Text Available Triamcinolone (TRI, a drug widely used in the treatment of ocular inflammatory diseases, is practically insoluble in water, which limits its use in eye drops. Cyclodextrins (CDs have been used to increase the solubility or dissolution rate of drugs. The purpose of the present study was to validate a UV-Vis spectrophotometric method for quantitative analysis of TRI in inclusion complexes with beta-cyclodextrin (B-CD associated with triethanolamine (TEA (ternary complex. The proposed analytical method was validated with respect to the parameters established by the Brazilian regulatory National Agency of Sanitary Monitoring (ANVISA. The analytical measurements of absorbance were made at 242nm, at room temperature, in a 1-cm path-length cuvette. The precision and accuracy studies were performed at five concentration levels (4, 8, 12, 18 and 20μg.mL-1. The B-CD associated with TEA did not provoke any alteration in the photochemical behavior of TRI. The results for the measured analytical parameters showed the success of the method. The standard curve was linear (r2 > 0.999 in the concentration range from 2 to 24 μg.mL-1. The method achieved good precision levels in the inter-day (relative standard deviation-RSD <3.4% and reproducibility (RSD <3.8% tests. The accuracy was about 80% and the pH changes introduced in the robustness study did not reveal any relevant interference at any of the studied concentrations. The experimental results demonstrate a simple, rapid and affordable UV-Vis spectrophotometric method that could be applied to the quantitation of TRI in this ternary complex. Keywords: Validation. Triamcinolone. Beta-cyclodextrin. UV- Vis spectrophotometry. Ternary complexes. RESUMO Validação de método de análise quantitativa para a triancinolona a partir de complexo ternário por espectrofotometria de UV-Vis A triancinolona (TRI é um fármaco amplamente utilizado no tratamento de doenças inflamatórias do globo ocular e

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

    International Nuclear Information System (INIS)

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

    2013-01-01

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

  18. Structural characterization and bioavailability of ternary nanoparticles consisting of amylose, α-linoleic acid and β-lactoglobulin complexed with naringin.

    Science.gov (United States)

    Feng, Tao; Wang, Ke; Liu, Fangfang; Ye, Ran; Zhu, Xiao; Zhuang, Haining; Xu, Zhimin

    2017-06-01

    Naringin is a bioflavonoid that is rich in citrus plants and possesses enormous health benefits. However, the use of naringin as a nutraceutical is significantly limited by its low bioavailability. In this study, a novel water-soluble ternary nanoparticle material consisting of amylose, α-linoleic acid and β-lactoglobulin was developed to encapsulate naringin to improve its bioavailability. The physicochemical characteristics of the ternary nanoparticle-naringin inclusion complex were analysed by ultraviolet-visible spectroscopy (UV), Fourier transform infrared spectroscopy (FT-IR), differential scanning calorimetry (DSC), high-resolution transmission electron microscopy (TEM), X-ray diffractometry (XRD) and particle size distribution. The results confirmed the formation of the ternary nanoparticle-naringin inclusion complex. The encapsulation efficiency (EE) and loading content (LC) of the ternary nanoparticle-naringin inclusion complex were 78.73±4.17% and 14.51±3.43%, respectively. In addition, the results of the ternary nanoparticle-naringin inclusion complex in simulated gastric fluid (SGF) and simulated intestinal fluid (SIF) demonstrated that naringin can be gradually released from the complex. In conclusion, ternary nanoparticles are considered promising carriers to effectively improve the bioavailability of naringin. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. An engineered genetic selection for ternary protein complexes inspired by a natural three-component hitchhiker mechanism.

    Science.gov (United States)

    Lee, Hyeon-Cheol; Portnoff, Alyse D; Rocco, Mark A; DeLisa, Matthew P

    2014-12-22

    The bacterial twin-arginine translocation (Tat) pathway is well known to translocate correctly folded monomeric and dimeric proteins across the tightly sealed cytoplasmic membrane. We identified a naturally occurring heterotrimer, the Escherichia coli aldehyde oxidoreductase PaoABC, that is co-translocated by the Tat translocase according to a ternary "hitchhiker" mechanism. Specifically, the PaoB and PaoC subunits, each devoid of export signals, are escorted to the periplasm in a piggyback fashion by the Tat signal peptide-containing subunit PaoA. Moreover, export of PaoA was blocked when either PaoB or PaoC was absent, revealing a surprising interdependence for export that is not seen for classical secretory proteins. Inspired by this observation, we created a bacterial three-hybrid selection system that links the formation of ternary protein complexes with antibiotic resistance. As proof-of-concept, a bispecific antibody was employed as an adaptor that physically crosslinked one antigen fused to a Tat export signal with a second antigen fused to TEM-1 β-lactamase (Bla). The resulting non-covalent heterotrimer was exported in a Tat-dependent manner, delivering Bla to the periplasm where it hydrolyzed β-lactam antibiotics. Collectively, these results highlight the remarkable flexibility of the Tat system and its potential for studying and engineering ternary protein interactions in living bacteria.

  20. Malachite green mediates homodimerization of antibody VL domains to form a fluorescent ternary complex with singular symmetric interfaces

    Science.gov (United States)

    Szent-Gyorgyi, Chris; Stanfield, Robyn L.; Andreko, Susan; Dempsey, Alison; Ahmed, Mushtaq; Capek, Sara; Waggoner, Alan; Wilson, Ian A.; Bruchez, Marcel P.

    2013-01-01

    We report that a symmetric small molecule ligand mediates the assembly of antibody light chain variable domains (VLs) into a correspondent symmetric ternary complex with novel interfaces. The L5* Fluorogen Activating Protein (FAP) is a VL domain that binds malachite green dye (MG) to activate intense fluorescence. Crystallography of liganded L5* reveals a 2:1 protein:ligand complex with inclusive C2 symmetry, where MG is almost entirely encapsulated between an antiparallel arrangement of the two VL domains. Unliganded L5* VL domains crystallize as a similar antiparallel VL/VL homodimer. The complementarity determining regions (CDRs) are spatially oriented to form novel VL/VL and VL/ligand interfaces that tightly constrain a propeller conformer of MG. Binding equilibrium analysis suggests highly cooperative assembly to form a very stable VL/MG/VL complex, such that MG behaves as a strong chemical inducer of dimerization. Fusion of two VL domains into a single protein tightens MG binding over 1,000-fold to low picomolar affinity without altering the large binding enthalpy, suggesting that bonding interactions with ligand and restriction of domain movements make independent contributions to binding. Fluorescence activation of a symmetrical fluorogen provides a selection mechanism for the isolation and directed evolution of ternary complexes where unnatural symmetric binding interfaces are favored over canonical antibody interfaces. As exemplified by L5*, these self-reporting complexes may be useful as modulators of protein association or as high affinity protein tags and capture reagents. PMID:23978698

  1. Sorption of trivalent lanthanides and actinides onto montmorillonite: Macroscopic, thermodynamic and structural evidence for ternary hydroxo and carbonato surface complexes on multiple sorption sites.

    Science.gov (United States)

    Fernandes, M Marques; Scheinost, A C; Baeyens, B

    2016-08-01

    The credibility of long-term safety assessments of radioactive waste repositories may be greatly enhanced by a molecular level understanding of the sorption processes onto individual minerals present in the near- and far-fields. In this study we couple macroscopic sorption experiments to surface complexation modelling and spectroscopic investigations, including extended X-ray absorption fine structure (EXAFS) and time-resolved laser fluorescence spectroscopies (TRLFS), to elucidate the uptake mechanism of trivalent lanthanides and actinides (Ln/An(III)) by montmorillonite in the absence and presence of dissolved carbonate. Based on the experimental sorption isotherms for the carbonate-free system, the previously developed 2 site protolysis non electrostatic surface complexation and cation exchange (2SPNE SC/CE) model needed to be complemented with an additional surface complexation reaction onto weak sites. The fitting of sorption isotherms in the presence of carbonate required refinement of the previously published model by reducing the strong site capacity and by adding the formation of Ln/An(III)-carbonato complexes both on strong and weak sites. EXAFS spectra of selected Am samples and TRLFS spectra of selected Cm samples corroborate the model assumptions by showing the existence of different surface complexation sites and evidencing the formation of Ln/An(III) carbonate surface complexes. In the absence of carbonate and at low loadings, Ln/An(III) form strong inner-sphere complexes through binding to three Al(O,OH)6 octahedra, most likely by occupying vacant sites in the octahedral layers of montmorillonite, which are exposed on {010} and {110} edge faces. At higher loadings, Ln/An(III) binds to only one Al octahedron, forming a weaker, edge-sharing surface complex. In the presence of carbonate, we identified a ternary mono- or dicarbonato Ln/An(III) complex binding directly to one Al(O,OH)6 octahedron, revealing that type-A ternary complexes form with the one

  2. On the ternary Ag – Cu – Ga system: Electromotive force measurement and thermodynamic modeling

    International Nuclear Information System (INIS)

    Gierlotka, Wojciech; Jendrzejczyk-Handzlik, Dominika; Fitzner, Krzysztof; Handzlik, Piotr

    2015-01-01

    The ternary silver–copper–gallium system found application as a solder material in jewel crafting and electronics, thus a phase diagram of this system seems to be important tool, which is necessary for a proper application of different alloys. The activity of gallium in liquid phase was determined by electromotive measurement technique and after that the equilibrium diagram of Ag – Cu – Ga was modeled based on available experimental data using Calphad approach. A set of Gibbs energies was found and used for calculation a phase diagram and thermodynamic properties of liquid phase. The experimental data was reproduced well by calculation. - Highlights: • For the first time activity of Ga in liquid Ag – Cu – Ga alloys was measured. • For the first time the ternary Ag – Cu – Ga system was thermodynamically modeled. • Modeled Ag – Cu – Ga system reproduces experimental data well

  3. Ternary complex of plasmid DNA with NLS-Mu-Mu protein and cationic niosome for biocompatible and efficient gene delivery: a comparative study with protamine and lipofectamine.

    Science.gov (United States)

    Nematollahi, Mohammad Hadi; Torkzadeh-Mahanai, Masoud; Pardakhty, Abbas; Ebrahimi Meimand, Hossein Ali; Asadikaram, Gholamreza

    2017-10-28

    Non-viral gene delivery methods are considered due to safety and simplicity in human gene therapy. Since the use of cationic peptide and niosome represent a promising approach for gene delivery purposes we used recombinant fusion protein and cationic niosome as a gene carrier. A multi-domain fusion protein including nuclear localization motif (NLS) and two DNA-binding (Mu) domains, namely NLS-Mu-Mu (NMM) has been designed, cloned and expressed in E. coli DE3 strain. Afterward, the interested protein was purified by affinity chromatography. Binary vectors based on protein/DNA and ternary vectors based on protein/DNA/niosome were prepared. Protamine was used as a control. DNA condensing properties of NMM and protamine were evaluated by various experiments. Furthermore, we examined cytotoxicity, hemolysis and transfection potential of the binary and ternary complexes in HEK293T and MCF-7 cell lines. Protamine and Lipofectamine™2000 were used as positive controls, correspondingly. The recombinant NMM was expressed and purified successfully and DNA was condensed efficiently at charge ratios that were not harmful to cells. Peptidoplexes showed transfection efficiency (TE) but ternary complexes had higher TE. Additionally, NMM ternary complex was more efficient compared to protamine ternary vectors. Our results showed that niosomal ternary vector of NMM is a promising non-viral gene carrier to achieve an effective and safe carrier system for gene therapy.

  4. Colloid, adhesive and release properties of nanoparticular ternary complexes between cationic and anionic polysaccharides and basic proteins like bone morphogenetic protein BMP-2.

    Science.gov (United States)

    Petzold, R; Vehlow, D; Urban, B; Grab, A L; Cavalcanti-Adam, E A; Alt, V; Müller, M

    2017-03-01

    Herein we describe an interfacial local drug delivery system for bone morphogenetic protein 2 (BMP-2) based on coatings of polyelectrolyte complex (PEC) nanoparticles (NP). The application horizon is the functionalization of bone substituting materials (BSM) used for the therapy of systemic bone diseases. Nanoparticular ternary complexes of cationic and anionic polysaccharides and BMP-2 or two further model proteins, respectively, were prepared in dependence of the molar mixing ratio, pH value and of the cationic polysaccharide. As further proteins chymotrypsin (CHY) and papain (PAP) were selected, which served as model proteins for BMP-2 due to similar isoelectric points and molecular weights. As charged polysaccharides ethylenediamine modified cellulose (EDAC) and trimethylammonium modified cellulose (PQ10) were combined with cellulose sulphatesulfate (CS). Mixing diluted cationic and anionic polysaccharide and protein solutions according to a slight either anionic or cationic excess charge colloidal ternary dispersions formed, which were cast onto germanium model substrates by water evaporation. Dynamic light scattering (DLS) demonstrated, that these dispersions were colloidally stable for at least one week. Fourier Transform Infrared (FTIR) showed, that the cast protein loaded PEC NP coatings were irreversibly adhesive at the model substrate in contact to HEPES buffer and solely CHY, PAP and BMP-2 were released within long-term time scale. Advantageously, out of the three proteins BMP-2 showed the smallest initial burst and the slowest release kinetics and around 25% of the initial BMP-2 content were released within 14days. Released BMP-2 showed significant activity in the myoblast cells indicating the ability to regulate the formation of new bone. Therefore, BMP-2 loaded PEC NP are suggested as novel promising tool for the functionalization of BSM used for the therapy of systemic bone diseases. Copyright © 2016 Elsevier B.V. All rights reserved.

  5. Low Levels of the 150-kD Insulin -Like Growth Factor Binding Protein 3 Ternary complex in Patients with Anorexia nervosa

    DEFF Research Database (Denmark)

    Støving, René K; Hangaard, Jørgen; Hagen, Claus

    2003-01-01

    women with AN at the time of diagnosis and after partial weight recovery and in 6 healthy age-matched women serving as controls. RESULTS: Patients with AN had low levels of ALS and IGFBP-3 contained in the 150-kD ternary complex and in the non-150-kD fraction. Following partial weight recovery, the 150......-kD IGFBP-3 ternary complex was fully normalized, despite only partial normalization of serum GH and IGF-I levels. Patients with AN did not present with IGFBP-3 proteolysis different from controls. CONCLUSION: The present data indicate a pivotal role of the nutritional status in the regulation...

  6. An unexpected phosphate binding site in Glyceraldehyde 3-Phosphate Dehydrogenase: Crystal structures of apo, holo and ternary complex of Cryptosporidium parvum enzyme

    Energy Technology Data Exchange (ETDEWEB)

    Cook, William J; Senkovich, Olga; Chattopadhyay, Debasish; (UAB)

    2009-06-08

    The structure, function and reaction mechanism of glyceraldehyde 3-phosphate dehydrogenase (GAPDH) have been extensively studied. Based on these studies, three anion binding sites have been identified, one 'Ps' site (for binding the C-3 phosphate of the substrate) and two sites, 'Pi' and 'new Pi', for inorganic phosphate. According to the original flip-flop model, the substrate phosphate group switches from the 'Pi' to the 'Ps' site during the multistep reaction. In light of the discovery of the 'new Pi' site, a modified flip-flop mechanism, in which the C-3 phosphate of the substrate binds to the 'new Pi' site and flips to the 'Ps' site before the hydride transfer, was proposed. An alternative model based on a number of structures of B. stearothermophilus GAPDH ternary complexes (non-covalent and thioacyl intermediate) proposes that in the ternary Michaelis complex the C-3 phosphate binds to the 'Ps' site and flips from the 'Ps' to the 'new Pi' site during or after the redox step. We determined the crystal structure of Cryptosporidium parvum GAPDH in the apo and holo (enzyme + NAD) state and the structure of the ternary enzyme-cofactor-substrate complex using an active site mutant enzyme. The C. parvum GAPDH complex was prepared by pre-incubating the enzyme with substrate and cofactor, thereby allowing free movement of the protein structure and substrate molecules during their initial encounter. Sulfate and phosphate ions were excluded from purification and crystallization steps. The quality of the electron density map at 2{angstrom} resolution allowed unambiguous positioning of the substrate. In three subunits of the homotetramer the C-3 phosphate group of the non-covalently bound substrate is in the 'new Pi' site. A concomitant movement of the phosphate binding loop is observed in these three subunits. In the fourth subunit the C-3 phosphate

  7. Spectral and theoretical study on complexation of sulfamethoxazole with β- and HPβ-cyclodextrins in binary and ternary systems

    Science.gov (United States)

    Varghese, Beena; Suliman, FakhrEldin O.; Al-Hajri, Aalia; Al Bishri, Nahed Surur S.; Al-Rwashda, Nathir

    2018-02-01

    The inclusion complexes of sulfamethoxazole (SMX) with β-cyclodextrin (βCD) and (2-hydroxypropyl) β-cyclodextrin (HPβCD) were prepared. Fluorescence spectroscopy and electrospray mass spectrometry, ESI-MS, were used to investigate and characterize the inclusion complexation of SMX with cyclodextrins in solutions. Whereas in the solid state the complexes were characterized by Fourier transform infrared spectroscopy (FTIR), powder X-ray diffraction (PXRD) and Raman techniques. Enhanced twisted intramolecular charge transfer (TICT), emission as well as local excited (LE) bands were observed upon addition of HPβCD indicate that SMX enters deeper into the cyclodextrins cavity. The stoichiometries and association constants of these complexes have been determined by monitoring the fluorescence data. The effect of presence of ternary components like arginine and cysteine on the complexation efficiency of SMX with cyclodextrins was investigated. Molecular Dynamic simulations were also performed to shed an atomistic insight into the complexation mechanism. The results obtained showed that complexes of SMX with both cyclodextrins are stabilized in aqueous media by strong hydrogen bonding interactions.

  8. Gold nanoparticles interacting with β-cyclodextrin-phenylethylamine inclusion complex: a ternary system for photothermal drug release.

    Science.gov (United States)

    Sierpe, Rodrigo; Lang, Erika; Jara, Paul; Guerrero, Ariel R; Chornik, Boris; Kogan, Marcelo J; Yutronic, Nicolás

    2015-07-22

    We report the synthesis of a 1:1 β-cyclodextrin-phenylethylamine (βCD-PhEA) inclusion complex (IC) and the adhesion of gold nanoparticles (AuNPs) onto microcrystals of this complex, which forms a ternary system. The formation of the IC was confirmed by powder X-ray diffraction and NMR analyses ((1)H and ROESY). The stability constant of the IC (760 M(-1)) was determined using the phase solubility method. The adhesion of AuNPs was obtained using the magnetron sputtering technique, and the presence of AuNPs was confirmed using UV-vis spectroscopy (surface plasmon resonance effect), which showed an absorbance at 533 nm. The powder X-ray diffractograms of βCD-PhEA were similar to those of the crystals decorated with AuNPs. A comparison of the one- and two-dimensional NMR spectra of the IC with and without AuNPs suggests partial displacement of the guest to the outside of the βCD due to attraction toward AuNPs, a characteristic tropism effect. The size, morphology, and distribution of the AuNPs were analyzed using TEM and SEM. The average size of the AuNPs was 14 nm. Changes in the IR and Raman spectra were attributed to the formation of the complex and to the specific interactions of this group with the AuNPs. Laser irradiation assays show that the ternary system βCD-PhEA-AuNPs in solution enables the release of the guest.

  9. Formation of binary and ternary complexes of mercaptobenzimidazoles with lanthanides in presence of aminopolycarboxylic acids

    Energy Technology Data Exchange (ETDEWEB)

    Seshi Reddy, P; Manwal, D D; Chandra Pal, A V [Osmania Univ., Hyderabad (India). Dept. of Chemistry

    1994-05-01

    The formation constants of 1:1 and 1:2 binary Ln (III)-2-mercaptomethylbenzimidazole (MMB), Ln (III)-2-mercapto-ethylbenzimidazole (MEB) and 1:1:1 ternary [Ln (III)-A-MMB], [Ln (III)-A-MEB] chelates [where Ln(III) = Pr, Nd, Gd, Dy and Y; A = iminodiacetic acid (IMDA), hydroxyethyliminodiacetic acid (HIMDA) and nitrilotriacetic acid (NTA)] have been determined pH-metrically in 50% (v/v) aqueous ethanol medium at 30 degC and I = 0.1 M (NaClO{sub 4}). The ligands MMB and MEB coordinates as secondary ligands in presence of IMDA, HIMDA and NTA with metal ions. (author). 11 refs., 2 figs., 2 tabs.

  10. Investigation of the extraction equilibrium of ternary ionassociation complex of thallium(III) with iodo-nitro-tetrazolium chlorid

    International Nuclear Information System (INIS)

    Alexandrov, A.; Dimitrov, A.

    1976-01-01

    The extraction equilibrium of the ternary ion-association complex of iodo-nitro-tetrazolium [3-(4-iodophenyl)2-(4-nitrophenyl)-5-phenyltetrazolium chloride] with the chlorocomplex of thallium(III) is investigated radiochemically. The molar ratio of the ion-associate is found to be 1:1, the association constant has a value of 3.2x10 3 in aqueous solution and the distribution constant is 8.9. The extraction constant which gives a quantitative characterization of the equilibrium is 2.3x10 4 . From the investigation performed it can be concluded that a quite satisfactory extraction of thallium(III) by means of iodo-nitro-tetrazole in benzene can be carried out. The extraction constant has a relatively high value which allows to use this system conveniently for the extraction-photometric determination of thallium(III). (T.C.)

  11. Ternary superconductors

    International Nuclear Information System (INIS)

    Giorgi, A.L.

    1987-01-01

    Ternary superconductors constitute a class of superconducting compounds with exceptional properties such as high transition temperatures (≅ 15.2 K), extremely high critical fields (H c2 >60 Tesla), and the coexistence of superconductivity and long-range magnetic order. This has generated great interest in the scientific community and resulted in a large number of experimental and theoretical investigations in which many new ternary compounds have been discovered. A review of some of the properties of these ternary compounds is presented with particular emphasis on the ternary molybdenum chalcogenides and the ternary rare earth transition metal tetraborides. The effect of partial substitution of a second metal atom to form pseudoternary compounds is examined as well as some of the proposed correlations between the superconducting transition temperature and the structural and electronic properties of the ternary superconductors

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

    Science.gov (United States)

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

    2015-11-01

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

  13. Comparison of Escherichia coli tRNAPhe in the free state, in the ternary complex and in the ribosomal A and P sites by chemical probing

    DEFF Research Database (Denmark)

    Douthwaite, S; Garrett, R A; Wagner, R

    1983-01-01

    tRNAPheE.coli was modified at accessible guanosine, cytidine, and adenosine residues using the chemical modification method described by Peattie and Gilbert [Proc. Natl Acad. Sci. USA, 77, 4679-4689 (1980)]. Modification characteristics of the tRNA in the free state, in the ternary complex...

  14. Interaction between ropinirole hydrochloride and aspirin with human serum albumin as binary and ternary systems by multi-spectroscopic, molecular modeling and zeta potential

    International Nuclear Information System (INIS)

    Mahaki, Hanie; Memarpoor-Yazdi, Mina; Chamani, Jamshidkhan; Reza Saberi, Mohammad

    2013-01-01

    The aim of the present study was to describe the competition of ropinirole hydrochloride (RP) and aspirin (ASA) in binding to human serum albumin (HSA) in physiological buffer (pH=7.4) using multi-spectroscopic, molecular modeling and zeta-potential measurements. Fluorescence analysis was used to define the binding and quenching properties of drug-HSA complexes in binary and ternary systems. Fluorescence spectroscopy showed that in the presence of RP, the binding constant of HSA–ASA was increased. Static quenching was confirmed to result in the fluorescence quenching and FRET. The effect of drugs on the conformation of HSA was analyzed using synchronous fluorescence spectroscopy, three-dimensional fluorescence spectra and circular dichroism (CD). The RLS method determined the critical aggregation concentration of drugs on HSA in binary and ternary systems that confirmed the zeta potential results. Structural modeling showed that the affinity of each of the drugs to HSA in binary and ternary systems confirms the spectroscopic results. - Highlights: ► We studied the interaction of ropinirole hydrochloride and aspirin with HSA. ► Molecular modeling and zeta-potential used to describe competitive interaction. ► We determined the critical induced aggregation concentration of both drugs on HSA. ► The binding mechanism of drugs as separate and simultaneous to HSA has been compared. ► The binding site of both drugs as simultaneous effects on HSA has been determined.

  15. Interaction between ropinirole hydrochloride and aspirin with human serum albumin as binary and ternary systems by multi-spectroscopic, molecular modeling and zeta potential

    Energy Technology Data Exchange (ETDEWEB)

    Mahaki, Hanie, E-mail: hanieh.mahaki@gmail.com [Department of Biology, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad (Iran, Islamic Republic of); Memarpoor-Yazdi, Mina; Chamani, Jamshidkhan [Department of Biology, Faculty of Sciences, Mashhad Branch, Islamic Azad University, Mashhad (Iran, Islamic Republic of); Reza Saberi, Mohammad [Medical Chemistry Department, School of Pharmacy, Mashhad University of Medical Sciences, Mashhad (Iran, Islamic Republic of)

    2013-02-15

    The aim of the present study was to describe the competition of ropinirole hydrochloride (RP) and aspirin (ASA) in binding to human serum albumin (HSA) in physiological buffer (pH=7.4) using multi-spectroscopic, molecular modeling and zeta-potential measurements. Fluorescence analysis was used to define the binding and quenching properties of drug-HSA complexes in binary and ternary systems. Fluorescence spectroscopy showed that in the presence of RP, the binding constant of HSA-ASA was increased. Static quenching was confirmed to result in the fluorescence quenching and FRET. The effect of drugs on the conformation of HSA was analyzed using synchronous fluorescence spectroscopy, three-dimensional fluorescence spectra and circular dichroism (CD). The RLS method determined the critical aggregation concentration of drugs on HSA in binary and ternary systems that confirmed the zeta potential results. Structural modeling showed that the affinity of each of the drugs to HSA in binary and ternary systems confirms the spectroscopic results. - Highlights: Black-Right-Pointing-Pointer We studied the interaction of ropinirole hydrochloride and aspirin with HSA. Black-Right-Pointing-Pointer Molecular modeling and zeta-potential used to describe competitive interaction. Black-Right-Pointing-Pointer We determined the critical induced aggregation concentration of both drugs on HSA. Black-Right-Pointing-Pointer The binding mechanism of drugs as separate and simultaneous to HSA has been compared. Black-Right-Pointing-Pointer The binding site of both drugs as simultaneous effects on HSA has been determined.

  16. Potentiometric studies on some ternary complexes of Nd(III), Sm(III), Gd(III) and Ho(III) with cyclohexanediaminetetraacetic acid as primary ligand

    International Nuclear Information System (INIS)

    Marathe, D.G.; Munshi, K.N.

    1983-01-01

    The formation constants of the ternary complexes of neodymium(III), samarium(III), gadlonium(III) and holmium(III) with cyclohexanediaminetetraacetic acid (CyDTA) as primary ligand and dihydroxynaphthalene (DHN), dihydroxynaphthalene-6-sulphonic acid (DHNSA) and cateechol-3,5-disulphonic acid (CDSA) as secondary ligands have been investigated by potentiometric titration technique. The secondary ligands have been investigated by potentiometric titration technique. The values of formation constants of 1:1:1 ternary chelates are reported at three different temperatures, and at a fixed ionic strength, μ = 0.1 M (NaClO 4 ). (author)

  17. Effector region of the translation elongation factor EF-Tu.GTP complex stabilizes an orthoester acid intermediate structure of aminoacyl-tRNA in a ternary complex.

    Science.gov (United States)

    Förster, C; Limmer, S; Zeidler, W; Sprinzl, M

    1994-01-01

    tRNA(Val) from Escherichia coli was aminoacylated with [1-13C]valine and its complex with Thermus thermophilus elongation factor EF-Tu.GTP was analyzed by 13C NMR spectroscopy. The results suggest that the aminoacyl residue of the valyl-tRNA in ternary complex with bacterial EF-Tu and GTP is not attached to tRNA by a regular ester bond to either a 2'- or 3'-hydroxyl group; instead, an intermediate orthoester acid structure with covalent linkage to both vicinal hydroxyls of the terminal adenosine-76 is formed. Mutation of arginine-59 located in the effector region of EF-Tu, a conserved residue in protein elongation factors and the alpha subunits of heterotrimeric guanine nucleotide-binding regulatory proteins (G proteins), abolishes the stabilization of the orthoester acid structure of aminoacyl-tRNA. PMID:8183898

  18. Ternary fission

    Indian Academy of Sciences (India)

    the energy minimization of all possible ternary breakups of a heavy radioactive nucleus. Further, within the TCM we have analysed the competition between different geometries as well as different positioning of the fragments. Also, an attempt was made to calculate the mass distribution of ternary fission process within the ...

  19. Effects of Ligands on a Ternary Hydroxo Complex Formation with Eu(III) in a Aqueous Solution: Comparison of a Pyridine-2,6-dicarboxylate with a Phthalate

    International Nuclear Information System (INIS)

    Park, K. K.; Cho, H. R.; Kim, W. H.; Jung, E. C.

    2008-01-01

    The interaction of a radionuclide with ligands in a groundwater influences its migration through a hydrogeological system due to a change in the characteristics of a dissolution and a sorption. Actinide ions are classified as a hard acid and strongly interact with ligands having an oxygen donor atom of a hard base such as a hydroxide, carbonate and carboxylate. These ligands reveal a large ionic bonding character. A number of experimental results on a binary complex formation of actinides have been reported. However, actinides may easily form a ternary complex by interacting simultaneously with two different ligands, since an ionic bonding does not restrict the spatial orientation of a ligand. In previous studies, a ternary hydroxo complex formation was investigated by using pyridine-2,6-dicarboxylate (PDA) or phthalate as an organic ligand and Eu(III) as an analogue of an actinide(III) ion. Although these organic ligands equally contain two carboxylate groups that interact with an Eu(III) ion, their stabilities reveal big differences. PDA is a tridentate ligand forming two 5-membered chelates, while phthalate is a bidentate ligand forming a 7-membered chelate. The latter reveals a lower stability than the former due to an angle strain. This is one of the reasons for the lower stability of the Eu(III)-phthalate than that of the Eu(III)- PDA. The difference in the stabilities of binary complexes, EuL + (L=organic ligand), influences the stabilities of the ternary hydroxo complexes, Eu(OH)L. The coordination of a phenylic or pyridine ligand can greatly enhance the fluorescence of an Eu(III) ion due to the high absorbance of a ligand by a π → π * transition and the transfer of this energy to an Eu(III) ion. These fluorescence characteristics in a binary complex system could be changed in a ternary complex. In this study, the effect of a ligand on the stability of a ternary hydroxo complex is reported by comparing the stabilities of Eu-PDA with Eu-phthalate systems

  20. Thin-layer chromatography of ternary complexes of group-IIIA metals with 2-thenoyltrifluoroacetone and 2,2'-bipyridyl on cellulose layer

    Energy Technology Data Exchange (ETDEWEB)

    Chao, H E; Saitoh, K; Suzuki, N [Tohoku Univ., Sendai (Japan). Faculty of Science

    1980-11-11

    Normal phase thin-layer chromatographic behaviour of several ternary complexes of group-IIIA metals with 2-thenoyltrifluoroacetone (TTA) and 2,2'bipyridyl (bpy) has been investigated on cellulose layer. The ternary complexes of lanthanide metals show higher mutual separability than the complexes with TTA alone. Mutual separation of TTA complexes with La(III), Ce(III), Eu(III) or Y(III), Sc(III), Th(IV), and U(VI) has been successfully achieved by two-dimensional TLC, primarily with carbon tetrachloride-benzene (75:25) containing 0.02M TTA, and secondary with carbon tetrachloride-hexane (35:65) containing both 0.02M TTA and 0.02M bpy.

  1. Application of Differential Colorimetry To Evaluate Anthocyanin-Flavonol-Flavanol Ternary Copigmentation Interactions in Model Solutions.

    Science.gov (United States)

    Gordillo, Belén; Rodríguez-Pulido, Francisco J; González-Miret, M Lourdes; Quijada-Morín, Natalia; Rivas-Gonzalo, Julián C; García-Estévez, Ignacio; Heredia, Francisco J; Escribano-Bailón, M Teresa

    2015-09-09

    The combined effect of anthocyanin-flavanol-flavonol ternary interactions on the colorimetric and chemical stability of malvidin-3-glucoside has been studied. Model solutions with fixed malvidin-3-glucoside/(+)-catechin ratio (MC) and variable quercetin-3-β-d-glucoside concentration (MC+Q) and solutions with fixed malvidin-3-glucoside/quercetin-3-β-d-glucoside ratio (MQ) and variable (+)-catechin concentration (MQ+C) were tested at levels closer to those existing in wines. Color variations during storage were evaluated by differential colorimetry. Changes in the anthocyanin concentration were monitored by HPLC-DAD. CIELAB color-difference formulas were demonstrated to be of practical interest to assess the stronger and more stable interaction of quercetin-3-β-d-glucoside with MC binary mixture than (+)-catechin with MQ mixture. The results imply that MC+Q ternary solutions kept their intensity and bluish tonalities for a longer time in comparison to MQ+C solutions. The stability of malvidin-3-glucoside improves when the concentration of quercetin-3-β-d-glucoside increases in MC+Q mixtures, whereas the addition of (+)-catechin in MQ+C mixtures resulted in an opposite effect.

  2. Inner-sphere, outer-sphere and ternary surface complexes: a TRLFS study of the sorption process of europium(III) onto smectite

    International Nuclear Information System (INIS)

    Stumpf, Th.; Fanghaenel, Th.; Bauer, A.; Kim, J.I.

    2002-01-01

    The surface sorption process of Eu(III) onto smectite was investigated by TRLFS in the trace concentration range. With increasing pH the formation of an inner-sphere Eu(III) surface complex was observed. The differences in the spectra and the fluorescence emission lifetimes of the surface sorbed Eu(III) in presence and absence of carbonate indicate the formation of ternary clay/Eu(III)/carbonate complexes /1/. (orig.)

  3. Trialkylphosphine-stabilized copper(I) gallium(III) phenylchalcogenolate complexes: crystal structures and generation of ternary semiconductors by thermolysis.

    Science.gov (United States)

    Kluge, Oliver; Krautscheid, Harald

    2012-06-18

    A series of organometallic trialkylphosphine-stabilized copper gallium phenylchalcogenolate complexes [(R(3)P)(m)Cu(n)Me(2-x)Ga(EPh)(n+x+1)] (R = Me, Et, (i)Pr, (t)Bu; E = S, Se, Te; x = 0, 1) has been prepared and structurally characterized by X-ray diffraction. From their molecular structures three groups of compounds can be distinguished: ionic compounds, ring systems, and cage structures. All these complexes contain one gallium atom bound to one or two methyl groups, whereas the number of copper atoms, and therefore the nuclearity of the complexes, is variable and depends mainly on size and amount of phosphine ligand used in synthesis. The Ga-E bonds are relatively rigid, in contrast to flexible Cu-E bonds. The lengths of the latter are controlled by the coordination number and steric influences. The Ga-E bond lengths depend systematically on the number of methyl groups bound to the gallium atom, with somewhat shorter bonds in monomethyl compounds compared to dimethyl compounds. Quantum chemical computations reproduce this trend and show furthermore that the rotation of one phenyl group around the Ga-E bond is a low energy process with two distinct minima, corresponding to two different conformations found experimentally. Mixtures of different types of chalcogen atoms on molecular scale are possible, and then ligand exchange reactions in solution lead to mixed site occupation. In thermogravimetric studies the complexes were converted into the ternary semiconductors CuGaE(2). The thermolysis reaction is completed at temperatures between 250 and 400 °C, typically with lower temperatures for the heavier chalcogens. Because of significant release of Me(3)Ga during the thermolysis process, and especially in case of copper excess in the precursor complexes, binary copper chalcogenides are obtained as additional thermolysis products. Quaternary semiconductors can be obtained from mixed chalcogen precursors.

  4. Simultaneous determination of Hg(II)-Ag(I)-Cd(II) by conductometric titration using the formation of ternary complex

    International Nuclear Information System (INIS)

    Hayashida, Ichiro; Yoshida, Hitoshi; Taga, Mitsuhiko; Hikime, Seiichiro

    1979-01-01

    A conductometric determination of Hg(II), Ag(I) and Cd(II) was carried out by using the insoluble ternary complex formation of the metal ions with iodide ion in the presence of 1,10-phenanthroline (phen). Recommended procedure is as follows; An aliquot of sample solution containing (14 -- 29) mg of Hg(II), (8 -- 16) mg of Ag(I), and (9 -- 17) mg of Cd(II) transfered into a 100 ml beaker. Add to acetate buffer and stoichiometric amounts of phen (40% ethanol-water solution). Amounts of nitrate ion which was estimated separately by other titration with 0.1 M Ag(phen) 2 complex (40% ethanol-water solution) are adjusted in the range of (4.0 -- 6.0) mM. The sample solution is titrated with 0.1 M KI standard solution at the rate of 0.20 ml/min or less. The titration curve showed three end-points corresponding to the formation of (1) Hg(phen) 2 I 2 , (2) Ag(phen)I, and (3) Cd(phen) 2 I 2 . The relative standard deviation was less than 0.8%, when the pH value was controlled at 4.0 -- 4.5 (acetate buffer) and the nitrate concentration was adjusted in the range of (4.0 -- 6.0)mM. The effect of diverse ions on the determination was also investigated in detail. (author)

  5. Determination and modeling of binary and ternary solid-liquid phase equilibrium for the systems formed by 3,5-dinitrobenzoic acid, m-nitrobenzoic acid and acetone

    International Nuclear Information System (INIS)

    Li, Xinbao; Du, Cunbin; Zhao, Hongkun

    2017-01-01

    Highlights: • The solubility of 3,5-dinitrobenzoic acid in acetone was determined. • Solubility of m-nitrobenzoic acid + 3,5-dinitrobenzoic acid + acetone was determined. • Three ternary phase diagrams were constructed for the ternary system. • The ternary phase diagrams were calculated by Wilson model and NRTL model. - Abstract: The solubility of 3,5-dinitrobenzoic acid in acetone at the temperatures ranging from (283.15 to 318.15) K and the mutual solubility of the ternary m-nitrobenzoic acid + 3,5-dinitrobenzoic acid + acetone system at (283.15, 298.15 and 313.15) K were determined experimentally by using the isothermal saturation method under atmosphere pressure (101.2 kPa). Three isothermal ternary phase diagrams were constructed according to the measured mutual solubility data. In each ternary phase diagram, there was one co-saturated point, two boundary curves, and three crystalline regions. The modified Apelblat equation, λh equation, NRTL model and Wilson model were used to correlate the solubility of 3,5-dinitrobenzoic acid in acetone; and the NRTL and Wilson models, the mutual solubility for the ternary m-nitrobenzoic acid + 3,5-dinitrobenzoic acid + acetone system. The value of root-mean-square deviation (RMSD) was 8.53 × 10 −4 for the binary system of 3,5-dinitrobenzoic acid + acetone; and the largest value of RMSD was 81.08 × 10 −4 for the ternary system.

  6. 99mTc-HYNIC-derivatized ternary ligand complexes for 99mTc-labeled polypeptides with low in vivo protein binding

    International Nuclear Information System (INIS)

    Ono, Masahiro; Arano, Yasushi; Mukai, Takahiro; Fujioka, Yasushi; Ogawa, Kazuma; Uehara, Tomoya; Saga, Tsuneo; Konishi, Junji; Saji, Hideo

    2001-01-01

    6-Hydrazinopyridine-3-carboxylic acid (HYNIC) is a representative agent used to prepare technetium-99m ( 99m Tc)-labeled polypeptides with tricine as a coligand. However, 99m Tc-HYNIC-labeled polypeptides show delayed elimination rates of the radioactivity not only from the blood but also from nontarget tissues such as the liver and kidney. In this study, a preformed chelate of tetrafluorophenol (TFP) active ester of [ 99m Tc](HYNIC)(tricine)(benzoylpyridine: BP) ternary complex was synthesized to prepare 99m Tc-labeled polypeptides with higher stability against exchange reactions with proteins in plasma and lysosomes using the Fab fragment of a monoclonal antibody and galactosyl-neoglycoalbumin (NGA) as model polypeptides. When incubated in plasma, [ 99m Tc](HYNIC-Fab)(tricine)(BP) showed significant reduction of the radioactivity in high molecular weight fractions compared with [ 99m Tc](HYNIC-Fab)(tricine) 2. When injected into mice, [ 99m Tc](HYNIC-NGA)(tricine)(BP) was metabolized to [ 99m Tc](HYNIC-lysine)(tricine)(BP) in the liver with no radioactivity detected in protein-bound fractions in contrast to the observations with [ 99m Tc](HYNIC-NGA)(tricine) 2. In addition, [ 99m Tc](HYNIC-NGA)(tricine)(BP) showed significantly faster elimination rates of the radioactivity from the liver as compared with [ 99m Tc](HYNIC-NGA)(tricine) 2. Similar results were observed with 99m Tc-labeled Fab fragments where [ 99m Tc](HYNIC-Fab)(tricine)(BP) exhibited significantly faster elimination rates of the radioactivity not only from the blood but also from the kidney. These findings indicated that conjugation of [ 99m Tc](HYNIC)(tricine)(BP) ternary ligand complex to polypeptides accelerated elimination rates of the radioactivity from the blood and nontarget tissues due to low binding of the [ 99m Tc](HYNIC)(tricine)(BP) complex with proteins in the blood and in the lysosomes. Such characteristics would render the TFP active ester of [ 99m Tc](HYNIC)(tricine)(BP) complex

  7. In vitro and in vivo siRNA delivery to hepatocyte utilizing ternary complexation of lactosylated dendrimer/cyclodextrin conjugates, siRNA and low-molecular-weight sacran.

    Science.gov (United States)

    Hayashi, Yuya; Higashi, Taishi; Motoyama, Keiichi; Jono, Hirofumi; Ando, Yukio; Arima, Hidetoshi

    2018-02-01

    In this study, we newly developed the ternary complexes consisting of lactosylated dendrimer (generation 3)/α-cyclodextrin conjugate (Lac-α-CDE), siRNA and the anionic polysaccharide sacrans, and evaluated their utility as siRNA transfer carriers. Three kinds of the low-molecular-weight sacrans, i.e. sacran (100) (Mw 44,889Da), sacran (1000) (Mw 943,692Da) and sacran (10,000) (Mw 1,488,281Da) were used. Lac-α-CDE/siRNA/sacran ternary complexes were prepared by adding the low-molecular-weight sacrans to the Lac-α-CDE/siRNA binary complex solution. Cellular uptake of the ternary complex with sacran (100) was higher than that of the binary complex or the other ternary complexes with sacran (1000) and sacran (10,000) in HepG2 cells. Additionally, the ternary complex possessed high serum resistance and endosomal escaping ability in HepG2 cells. High liver levels of siRNA and Lac-α-CDE were observed after the intravenous administration of the ternary complex rather than that of the binary complex. Moreover, intravenous administration of the ternary complex (siRNA 5mg/kg) induced the significant RNAi effect in the liver of mice with negligible change of blood chemistry values. Therefore, a ternary complexation of the Lac-α-CDE/siRNA binary complex with sacran is useful as a hepatocyte-specific siRNA delivery system. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. 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.

  9. Hydrogen-Bonding Capability of a Templating Difluorotoluene Nucleotide Residue in an RB69 DNA Polymerase Ternary Complex

    Energy Technology Data Exchange (ETDEWEB)

    Xia, Shuangluo; Konigsberg, William H.; Wang, Jimin (Yale)

    2011-08-29

    Results obtained using 2,4-difluorotoluene nucleobase (dF) as a nonpolar thymine isostere by Kool and colleagues challenged the Watson-Crick dogma that hydrogen bonds between complementary bases are an absolute requirement for accurate DNA replication. Here, we report crystal structure of an RB69 DNA polymerase L561A/S565G/Y567A triple mutant ternary complex with a templating dF opposite dTTP at 1.8 {angstrom}-resolution. In this structure, direct hydrogen bonds were observed between: (i) dF and the incoming dTTP, (ii) dF and residue G568 of the polymerase, and (iii) dF and ordered water molecules surrounding the nascent base pair. Therefore, this structure provides evidence that a templating dF can form novel hydrogen bonds with the incoming dTTP and with the enzyme that differ from those formed with a templating dT.

  10. Synthesis, characterization, and near-infrared luminescent properties of the ternary thulium complex covalently bonded to mesoporous MCM-41

    International Nuclear Information System (INIS)

    Feng Jing; Song Shuyan; Xing Yan; Zhang Hongjie; Li Zhefeng; Sun Lining; Guo Xianmin; Fan Weiqiang

    2009-01-01

    The crystal structure of a ternary Tm(DBM) 3 phen complex (DBM=dibenzoylmethane; phen=1, 10-phenanthroline) and the synthesis of hybrid mesoporous material in which the complex covalently bonded to mesoporous MCM-41 are reported. Crystal data: Tm(DBM) 3 phen C 59 H 47 N 2 O 7 Tm, monoclinic, P21/c, a=19.3216(12) A, b=10.6691(7) A, c=23.0165(15) A, α=90 deg., β=91.6330(10) deg., γ=90 deg., V=4742.8(5) A 3 , Z=4. The properties of the Tm(DBM) 3 phen complex and the corresponding hybrid mesoporous material [Tm(DBM) 3 phen-MCM-41] have been studied. The results reveal that the Tm(DBM) 3 phen complex is successfully covalently bonded to MCM-41. Both Tm(DBM) 3 phen complex and Tm(DBM) 3 phen-MCM-41 display typical near-infrared (NIR) luminescence upon excitation at the maximum absorption of the ligands, which contributes to the efficient energy transfer from the ligands to the Tm 3+ ion, an antenna effect. The full width at half maximum (FWHM) centered at 1474 nm in the emission spectrum of Tm(DBM) 3 phen-MCM-41 is 110 nm, which is the potential candidate of broadening amplification band from C band (1530-1560 nm) to S + band (1450-1480 nm) in optical area. - Graphical abstract: The crystal structure of Tm(DBM) 3 phen complex (DBM=dibenzoylmethane; phen=1, 10-phenanthroline). The complex is successfully covalently bonded to MCM-41 (Tm(DBM) 3 phen-MCM-41). After ligand-mediated excitation, the emission spectrum of Tm(DBM) 3 phen-MCM-41 shows the bands 802 and 1474 nm. The FWHM of the 1474-nm band for Tm(DBM) 3 phen-MCM-41 is 110 nm, such a broad spectrum enables a wide gain bandwidth for optical amplification

  11. Miedema model based methodology to predict amorphous-forming-composition range in binary and ternary systems

    Energy Technology Data Exchange (ETDEWEB)

    Das, N., E-mail: nirupamd@barc.gov.in [Materials Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Mittra, J. [Materials Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India); Murty, B.S. [Department of Metallurgical and Materials Engineering, IIT Madras, Chennai 600 036 (India); Pabi, S.K. [Department of Metallurgical and Materials Engineering, IIT Kharagpur, Kharagpur 721 302 (India); Kulkarni, U.D.; Dey, G.K. [Materials Science Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085 (India)

    2013-02-15

    Highlights: Black-Right-Pointing-Pointer A methodology was proposed to predict amorphous forming compositions (AFCs). Black-Right-Pointing-Pointer Chemical contribution to enthalpy of mixing {proportional_to} enthalpy of amorphous for AFCs. Black-Right-Pointing-Pointer Accuracy in the prediction of AFC-range was noticed in Al-Ni-Ti system. Black-Right-Pointing-Pointer Mechanical alloying (MA) results of Al-Ni-Ti followed the predicted AFC-range. Black-Right-Pointing-Pointer Earlier MA results of Al-Ni-Ti also conformed to the predicted AFC-range. - Abstract: From the earlier works on the prediction of amorphous forming composition range (AFCR) using Miedema based model and also, on mechanical alloying experiments it has been observed that all amorphous forming compositions of a given alloy system falls within a linear band when the chemical contribution to enthalpy of the solid solution ({Delta}H{sup ss}) is plotted against the enthalpy of mixing in the amorphous phase ({Delta}H{sup amor}). On the basis of this observation, a methodology has been proposed in this article to identify the AFCR of a ternary system that is likely to be more precise than what can be obtained using {Delta}H{sup amor} - {Delta}H{sup ss} < 0 criterion. MA experiments on various compositions of Al-Ni-Ti system, producing amorphous, crystalline, and mixture of amorphous plus crystalline phases have been carried out and the phases have been characterized using X-ray diffraction and transmission electron microscopy techniques. Data from the present MA experiments and, also, from the literature have been used to validate the proposed approach. Also, the proximity of compositions, producing a mixture of amorphous and crystalline phases to the boundary of AFCR in the Al-Ni-Ti ternary has been found useful to validate the effectiveness of the prediction.

  12. 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.)

  13. 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.)

  14. Ternary polyplex micelles with PEG shells and intermediate barrier to complexed DNA cores for efficient systemic gene delivery.

    Science.gov (United States)

    Li, Junjie; Chen, Qixian; Zha, Zengshi; Li, Hui; Toh, Kazuko; Dirisala, Anjaneyulu; Matsumoto, Yu; Osada, Kensuke; Kataoka, Kazunori; Ge, Zhishen

    2015-07-10

    Simultaneous achievement of prolonged retention in blood circulation and efficient gene transfection activity in target tissues has always been a major challenge hindering in vivo applications of nonviral gene vectors via systemic administration. Herein, we constructed novel rod-shaped ternary polyplex micelles (TPMs) via complexation between the mixed block copolymers of poly(ethylene glycol)-b-poly{N'-[N-(2-aminoethyl)-2-aminoethyl]aspartamide} (PEG-b-PAsp(DET)) and poly(N-isopropylacrylamide)-b-PAsp(DET) (PNIPAM-b-PAsp(DET)) and plasmid DNA (pDNA) at room temperature, exhibiting distinct temperature-responsive formation of a hydrophobic intermediate layer between PEG shells and pDNA cores through facile temperature increase from room temperature to body temperature (~37 °C). As compared with binary polyplex micelles of PEG-b-PAsp(DET) (BPMs), TPMs were confirmed to condense pDNA into a more compact structure, which achieved enhanced tolerability to nuclease digestion and strong counter polyanion exchange. In vitro gene transfection results demonstrated TPMs exhibiting enhanced gene transfection efficiency due to efficient cellular uptake and endosomal escape. Moreover, in vivo performance evaluation after intravenous injection confirmed that TPMs achieved significantly prolonged blood circulation, high tumor accumulation, and promoted gene expression in tumor tissue. Moreover, TPMs loading therapeutic pDNA encoding an anti-angiogenic protein remarkably suppressed tumor growth following intravenous injection into H22 tumor-bearing mice. These results suggest TPMs with PEG shells and facilely engineered intermediate barrier to inner complexed pDNA have great potentials as systemic nonviral gene vectors for cancer gene therapy. Copyright © 2015 Elsevier B.V. All rights reserved.

  15. Enzyme-like catalysis via ternary complex mechanism: alkoxy-bridged dinuclear cobalt complex mediates chemoselective O-esterification over N-amidation.

    Science.gov (United States)

    Hayashi, Yukiko; Santoro, Stefano; Azuma, Yuki; Himo, Fahmi; Ohshima, Takashi; Mashima, Kazushi

    2013-04-24

    Hydroxy group-selective acylation in the presence of more nucleophilic amines was achieved using acetates of first-row late transition metals, such as Mn, Fe, Co, Cu, and Zn. Among them, cobalt(II) acetate was the best catalyst in terms of reactivity and selectivity. The combination of an octanuclear cobalt carboxylate cluster [Co4(OCOR)6O]2 (2a: R = CF3, 2b: R = CH3, 2c: R = (t)Bu) with nitrogen-containing ligands, such as 2,2'-bipyridine, provided an efficient catalytic system for transesterification, in which an alkoxide-bridged dinuclear complex, Co2(OCO(t)Bu)2(bpy)2(μ2-OCH2-C6H4-4-CH3)2 (10), was successfully isolated as a key intermediate. Kinetic studies and density functional theory calculations revealed Michaelis-Menten behavior of the complex 10 through an ordered ternary complex mechanism similar to dinuclear metallo-enzymes, suggesting the formation of alkoxides followed by coordination of the ester.

  16. The structure of the ternary Eg5–ADP–ispinesib complex

    Energy Technology Data Exchange (ETDEWEB)

    Talapatra, S. K., E-mail: s.talapatra@beatson.gla.ac.uk; Schüttelkopf, A. W., E-mail: s.talapatra@beatson.gla.ac.uk; Kozielski, F. [The Beatson Institute for Cancer Research, Garscube Estate, Switchback Road, Bearsden, Glasgow G61 1BD, Scotland (United Kingdom)

    2012-10-01

    The complex between the motor protein Eg5 and the phase II clinical candidate ispinesib provides insights into the mechanism of action of this important class of inhibitors. The human kinesin Eg5 is responsible for bipolar spindle formation during early mitosis. Inhibition of Eg5 triggers the formation of monoastral spindles, leading to mitotic arrest that eventually causes apoptosis. There is increasing evidence that Eg5 constitutes a potential drug target for the development of cancer chemotherapeutics. The most advanced Eg5-targeting agent is ispinesib, which exhibits potent antitumour activity and is currently in multiple phase II clinical trials. In this study, the crystal structure of the Eg5 motor domain in complex with ispinesib, supported by kinetic and thermodynamic binding data, is reported. Ispinesib occupies the same induced-fit pocket in Eg5 as other allosteric inhibitors, making extensive hydrophobic interactions with the protein. The data for the Eg5–ADP–ispinesib complex suffered from pseudo-merohedral twinning and revealed translational noncrystallographic symmetry, leading to challenges in data processing, space-group assignment and structure solution as well as in refinement. These complications may explain the lack of available structural information for this important agent and its analogues. The present structure represents the best interpretation of these data based on extensive data-reduction, structure-solution and refinement trials.

  17. Modeling diffusion-governed solidification of ternary alloys - Part 2: Macroscopic transport phenomena and macrosegregation.

    Science.gov (United States)

    Wu, M; Li, J; Ludwig, A; Kharicha, A

    2014-09-01

    Part 1 of this two-part investigation presented a multiphase solidification model incorporating the finite diffusion kinetics and ternary phase diagram with the macroscopic transport phenomena (Wu et al., 2013). In Part 2, the importance of proper treatment of the finite diffusion kinetics in the calculation of macrosegregation is addressed. Calculations for a two-dimensional (2D) square casting (50 × 50 mm 2 ) of Fe-0.45 wt.%C-1.06 wt.%Mn considering thermo-solutal convection and crystal sedimentation are performed. The modeling result indicates that the infinite liquid mixing kinetics as assumed by classical models (e.g., the Gulliver-Scheil or lever rule), which cannot properly consider the solute enrichment of the interdendritic or inter-granular melt at the early stage of solidification, might lead to an erroneous estimation of the macrosegregation. To confirm this statement, further theoretical and experimental evaluations are desired. The pattern and intensity of the flow and crystal sedimentation are dependent on the crystal morphologies (columnar or equiaxed); hence, the potential error of the calculated macrosegregation caused by the assumed growth kinetics depends on the crystal morphology. Finally, an illustrative simulation of an engineering 2.45-ton steel ingot is performed, and the results are compared with experimental results. This example demonstrates the model applicability for engineering castings regarding both the calculation efficiency and functionality.

  18. Ternary systems

    International Nuclear Information System (INIS)

    Kagan, D.N.; Hubberstey, P.; Barker, M.G.

    1985-01-01

    The paper reviews the experimental and theoretical studies carried out on multicomponent alkali metal systems. Solid-liquid phase equilibria studies are mainly concerned with the systems Na-K-Rb and Na-K-Cs, and data on the liquidus temperatures in these systems are presented. The thermodynamic properties of the ternary Na-K-Cs eutectic system have been determined experimentally, and the enthalpy, heat capacity and excess functions of the alloy are given. An analysis of calculational methods used in determining thermodynamic functions of ternary liquid metals systems is described. Finally, data are tabulated for the density, compressibility, saturated vapour pressure, viscosity and thermal conductivity of the ternary Na-K-Cs eutectic system. (UK)

  19. Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

    International Nuclear Information System (INIS)

    Milosevic, Miran; Hendriks, Ilse; Smits, Ralph E.R.; Schuur, Boelo; Haan, André B. de

    2013-01-01

    Highlights: • Literature data from various sources was validated experimentally. • Ternary and quaternary (liquid + liquid) systems were successfully described with the NRTL model. • Some deflection at higher HCl concentrations between model and data. • Additional data verification proved correctness of the literature data. -- Abstract: Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl 3 , ether, acid and water) are not available in the literature. In this paper, the development of an equilibrium description applying the NRTL-model is presented, including experimental validation and fitting of the NRTL-parameters on the validated data. Equilibrium experiments were performed for the ternary systems (water + HCl + DiPE) and (water + FeCl 3 + DiPE) and the obtained data is in good agreement with the results from Maljkovic et al.[37] and Cambell et al.[39]. Experimental data of the quaternary system is taken from Maljkovic et al.[37]. The obtained binary interaction parameters to describe the (liquid + liquid) quaternary system (water + FeCl 3 + HCl + DiPE) and the constituting ternaries by the NRTL model are presented. Model predictions are in good agreement with the experimental data

  20. Resveratrol upregulates Egr-1 expression and activity involving extracellular signal-regulated protein kinase and ternary complex factors

    Energy Technology Data Exchange (ETDEWEB)

    Rössler, Oliver G.; Glatzel, Daniel; Thiel, Gerald, E-mail: gerald.thiel@uks.eu

    2015-03-01

    Many intracellular functions have been attributed to resveratrol, a polyphenolic phytoalexin found in grapes and in other plants. Here, we show that resveratrol induces the expression of the transcription factor Egr-1 in human embryonic kidney cells. Using a chromosomally embedded Egr-1-responsive reporter gene, we show that the Egr-1 activity was significantly elevated in resveratrol-treated cells, indicating that the newly synthesized Egr-1 protein was biologically active. Stimulus-transcription coupling leading to the resveratrol-induced upregulation of Egr-1 expression and activity requires the protein kinases Raf and extracellular signal-regulated protein kinase ERK, while MAP kinase phosphatase-1 functions as a nuclear shut-off device that interrupts the signaling cascade connecting resveratrol stimulation with enhanced Egr-1 expression. On the transcriptional level, Elk-1, a key transcriptional regulator of serum response element-driven gene transcription, connects the intracellular signaling cascade elicited by resveratrol with transcription of the Egr-1 gene. These data were corroborated by the observation that stimulation of the cells with resveratrol increased the transcriptional activation potential of Elk-1. The SRE as well as the GC-rich DNA binding site of Egr-1 function as resveratrol-responsive elements. Thus, resveratrol regulates gene transcription via activation of the stimulus-regulated protein kinases Raf and ERK and the stimulus-responsive transcription factors TCF and Egr-1. - Highlights: • The plant polyphenol resveratrol upregulates Egr-1 expression and activity. • The stimulation of Egr-1 requires the protein kinases ERK and Raf. • Resveratrol treatment upregulates the transcriptional activation potential of Elk-1. • Resveratrol-induced stimulation of Egr-1 requires ternary complex factors. • Two distinct resveratrol-responsive elements were identified.

  1. Resveratrol upregulates Egr-1 expression and activity involving extracellular signal-regulated protein kinase and ternary complex factors

    International Nuclear Information System (INIS)

    Rössler, Oliver G.; Glatzel, Daniel; Thiel, Gerald

    2015-01-01

    Many intracellular functions have been attributed to resveratrol, a polyphenolic phytoalexin found in grapes and in other plants. Here, we show that resveratrol induces the expression of the transcription factor Egr-1 in human embryonic kidney cells. Using a chromosomally embedded Egr-1-responsive reporter gene, we show that the Egr-1 activity was significantly elevated in resveratrol-treated cells, indicating that the newly synthesized Egr-1 protein was biologically active. Stimulus-transcription coupling leading to the resveratrol-induced upregulation of Egr-1 expression and activity requires the protein kinases Raf and extracellular signal-regulated protein kinase ERK, while MAP kinase phosphatase-1 functions as a nuclear shut-off device that interrupts the signaling cascade connecting resveratrol stimulation with enhanced Egr-1 expression. On the transcriptional level, Elk-1, a key transcriptional regulator of serum response element-driven gene transcription, connects the intracellular signaling cascade elicited by resveratrol with transcription of the Egr-1 gene. These data were corroborated by the observation that stimulation of the cells with resveratrol increased the transcriptional activation potential of Elk-1. The SRE as well as the GC-rich DNA binding site of Egr-1 function as resveratrol-responsive elements. Thus, resveratrol regulates gene transcription via activation of the stimulus-regulated protein kinases Raf and ERK and the stimulus-responsive transcription factors TCF and Egr-1. - Highlights: • The plant polyphenol resveratrol upregulates Egr-1 expression and activity. • The stimulation of Egr-1 requires the protein kinases ERK and Raf. • Resveratrol treatment upregulates the transcriptional activation potential of Elk-1. • Resveratrol-induced stimulation of Egr-1 requires ternary complex factors. • Two distinct resveratrol-responsive elements were identified

  2. 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....

  3. 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).

  4. Extensive Evaluation of the Conductor-like Screening Model for Real Solvents Method in Predicting Liquid-Liquid Equilibria in Ternary Systems of Ionic Liquids with Molecular Compounds.

    Science.gov (United States)

    Paduszyński, Kamil

    2018-04-12

    A conductor-like screening model for real solvents (COSMO-RS) is nowadays one of the most popular and commonly applied tools for the estimation of thermodynamic properties of complex fluids. The goal of this work is to provide a comprehensive review and analysis of the performance of this approach in calculating liquid-liquid equilibrium (LLE) phase diagrams in ternary systems composed of ionic liquid and two molecular compounds belonging to diverse families of chemicals (alkanes, aromatics, S/N-compounds, alcohols, ketones, ethers, carboxylic acid, esters, and water). The predictions are presented for extensive experimental database, including 930 LLE data sets and more than 9000 data points (LLE tie lines) reported for 779 unique ternary mixtures. An impact of the type of molecular binary subsystem on the accuracy of predictions is demonstrated and discussed on the basis of representative examples. The model's capability of capturing qualitative trends in the LLE distribution ratio and selectivity is also checked for a number of structural effects. Comparative analysis of two levels of quantum chemical theory (BP-TZVP-COSMO vs BP-TZVPD-FINE) for the input molecular data for COSMO-RS is presented. Finally, some general recommendations for the applicability of the model are indicated based on the analysis of the global performance as well as on the results obtained for systems relevant from the point of view of important separation problems.

  5. Synthesis, structure and luminescence properties of binary and ternary complexes of lanthanide (Eu{sup 3+}, Sm{sup 3+} and Tb{sup 3+}) with salicylic acid and 1,10-phenanthroline

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Chen-Qi; Yan, Tian-Lu; Wang, Yi-Ting; Ye, Zi-Jun; Xu, Cun-Jin, E-mail: cjxu@hznu.edu.cn; Zhou, Wen-Jun

    2017-04-15

    A series of binary and ternary complexes of lanthanide (Eu{sup 3+}, Sm{sup 3+} and Tb{sup 3+}) with salicylic acid (Hsal) and 1,10-phenanthroline (phen) were synthesized, and characterized by element analysis, coordination titration analysis, IR, UV and TG-DTA. Their compositions were (NH{sub 4})[Ln(sal){sub 4}(H{sub 2}O){sub 2}] (Ln=Eu (1), Sm (2), Tb (3)) and (NH{sub 4})[Ln(sal){sub 4}(phen){sub 2}] (Ln=Eu (4), Sm (5), Tb (6)), respectively. In particular, the ternary complex of Eu{sup 3+}, 4, was characterized by X-ray diffraction, and luminescence intensities of binary and ternary complexes were compared. In case of Eu{sup 3+} and Sm{sup 3+} complexes, ternary complexes emitted stronger luminescence than corresponding binary complexes of salicylic acid and Ln{sup 3+}. On the other hand, the ternary Tb{sup 3+} complex had weaker luminescence than the binary complex because of back energy transfer from Tb{sup 3+} to phen. The CIE coordinates of 1–6 were calculated as (0.65, 0.35), (0.52, 0.48), (0.33, 0.59), (0.67, 0.33), (0.62, 0.38) and (0.36, 0.58), respectively, which enable these complexes to be promising candidates for red, green, or yellow component in OLEDs.

  6. A comparative study of three ternary complexes prepared in different mixing orders of siRNA/redox-responsive hyperbranched poly (amido amine/hyaluronic acid

    Directory of Open Access Journals (Sweden)

    Chen CJ

    2012-07-01

    Full Text Available Cheng-Jun Chen,1 Zhi-Xia Zhao,1 Jian-Cheng Wang,1 En-Yu Zhao,1 Ling-Yan Gao,1 Shu-Feng Zhou,2 Xiao-Yan Liu,1 Wan-Liang Lu,1 Qiang Zhang11State Key Laboratory of Natural and Biomimetic Drugs, Department of Pharmaceutics, School of Pharmaceutical Science, Peking University, Beijing, People’s Republic of China; 2Department of Pharmaceutical Sciences, College of Pharmacy, University of South Florida, Tampa, FL, USAAbstract: In this study, a novel redox-responsive hyperbranched poly(amido amine (named PCD was synthesized and used as a cationic polymer to form a ternary complex with small interfering RNA (siRNA and hyaluronic acid (HA for siRNA delivery. Here, it is hypothesized that different mixing orders result in different assembly structures, which may affect the siRNA delivery efficiency. To investigate the effects of mixing orders on siRNA delivery efficiency in two human breast cancer cell lines, three ternary complexes with different mixing orders of siRNA/PCD/HA were prepared and characterized: mixing order I (initially prepared siRNA/PCD binary complex further coated by negatively charged HA, mixing order II (initially prepared HA/PCD binary complex further incubated with siRNA, and mixing order III (initially prepared siRNA/HA mixture further electrostatically compacted by positively charged PCD. With an optimized siRNA/PCD/HA charge ratio of 1/20/16, the particle sizes and zeta potentials of these ternary complexes were 124.8 nm and 27.3 mV (mixing order I, 147.5 nm and 29.9 mV (mixing order II, and 128.8 nm and 19.4 mV (mixing order III. Also, the effects on stability, cellular uptake, and gene silencing efficiency of siRNA formulated in ternary complexes with different mixing orders were investigated. The results showed that mixing orders I and III displayed better siRNA transfection and protection than mixing order II in human breast cancer MCF-7 and MDA-MB-231 cells. More interesting, at the siRNA/PCD/HA charge ratio of 1/20/16, the

  7. Thermodynamic and kinetic aspects on the selective surface oxidation of binary, ternary and quarternary model alloys

    International Nuclear Information System (INIS)

    Swaminathan, Srinivasan; Spiegel, Michael

    2007-01-01

    Segregation and selective oxidation phenomena of minor alloying elements during annealing of steel sheets lead to the formation of bare spots after hot dip galvanizing. In order to understand the influence of common alloying elements on the surface chemistry after annealing, model alloys of binary (Fe-2Si, Fe-2Mn and Fe-0.8Cr), ternary (Fe-2Mn-2Si, Fe-2Mn-0.8Cr and Fe-2Si-0.8Cr) and quarternary (Fe-2Mn-2Si-0.8Cr) systems were investigated. The specimens were annealed for 60 s at 820 deg. C in N 2 -5% H 2 gas atmospheres with different dew points -80 and -40 deg. C, respectively. Surface chemistry of the annealed specimens was obtained by using X-ray photoelectron spectroscopy (XPS). The field emission scanning electron microscopy (FE-SEM) was used to view surface morphology. At low dew point -80 deg. C, apart from the thermodynamical calculations such as solubility product of oxides and their critical solute concentrations, kinetics play a decisive role on the selective oxidation, i.e. oxygen competition. As expected, the amount of external selective oxidation of alloying elements are well pronounced at higher dew point -40 deg. C. An attempt has been made to explain the dominant process of Si and Mn on Cr-oxidation and segregation. It is observed that annealing of quarternary system at higher dew point shifts the Cr-oxidation from external to internal

  8. Thermodynamic and kinetic aspects on the selective surface oxidation of binary, ternary and quarternary model alloys

    Energy Technology Data Exchange (ETDEWEB)

    Swaminathan, Srinivasan [High Temperature Reactions Group, Department of Interface Chemistry and Surface Engineering, Max-Planck-Institut fuer Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Duesseldorf (Germany)]. E-mail: s.swaminathan@mpie.de; Spiegel, Michael [High Temperature Reactions Group, Department of Interface Chemistry and Surface Engineering, Max-Planck-Institut fuer Eisenforschung GmbH, Max-Planck-Str. 1, D-40237 Duesseldorf (Germany)

    2007-03-15

    Segregation and selective oxidation phenomena of minor alloying elements during annealing of steel sheets lead to the formation of bare spots after hot dip galvanizing. In order to understand the influence of common alloying elements on the surface chemistry after annealing, model alloys of binary (Fe-2Si, Fe-2Mn and Fe-0.8Cr), ternary (Fe-2Mn-2Si, Fe-2Mn-0.8Cr and Fe-2Si-0.8Cr) and quarternary (Fe-2Mn-2Si-0.8Cr) systems were investigated. The specimens were annealed for 60 s at 820 deg. C in N{sub 2}-5% H{sub 2} gas atmospheres with different dew points -80 and -40 deg. C, respectively. Surface chemistry of the annealed specimens was obtained by using X-ray photoelectron spectroscopy (XPS). The field emission scanning electron microscopy (FE-SEM) was used to view surface morphology. At low dew point -80 deg. C, apart from the thermodynamical calculations such as solubility product of oxides and their critical solute concentrations, kinetics play a decisive role on the selective oxidation, i.e. oxygen competition. As expected, the amount of external selective oxidation of alloying elements are well pronounced at higher dew point -40 deg. C. An attempt has been made to explain the dominant process of Si and Mn on Cr-oxidation and segregation. It is observed that annealing of quarternary system at higher dew point shifts the Cr-oxidation from external to internal.

  9. In vivo gene transfer using pDNA/chitosan/chondroitin sulfate ternary complexes: influence of chondroitin sulfate on the stability of freeze-dried complexes and transgene expression in vivo.

    Science.gov (United States)

    Hagiwara, Kenji; Kishimoto, Satoko; Ishihara, Masayuki; Koyama, Yoshiyuki; Mazda, Osam; Sato, Toshinori

    2013-02-01

    Chitosan has been investigated as a promising nonviral vector. However, several problems still remain, such as a relatively low transfection efficiency and instability under physiological conditions. We previously demonstrated that a chondroitin sulfate (CS) coating enhanced the transfection efficiency and physicochemical stability of plasmid DNA (pDNA)/chitosan complexes in vitro. In the present study, the effects of coating pDNA/chitosan complexes with CS on the stability in freeze-dry rehydration processes and gene expression in vivo were investigated. Freeze-drying storage at -20 °C, 4 °C, or room temperature, freezing storage at -20 °C, or liquid storage at 4 °C or room temperature, were examined for preservation conditions of pDNA/chitosan/CS ternary complexes by a gel retardation assay, measurements of sizes and zeta potentials, and a luciferase assay. Moreover, to determine the transfection efficiency of the ternary complexes in vivo, suicide gene therapy was carried out in Huh-7-implanted mice using herpes simplex virus thymidine kinase coding pDNA and ganciclovir. The freeze-dried pDNA/chitosan/CS ternary complexes showed sufficient cell transfection ability in vitro and in vivo. In addition, ternary complexes were associated with a significant suppression of tumor growth and a histopathologically high anti-tumor effect by intratumoral injection to tumor-bearing mice. The CS coating enhanced the preservation stability of the pDNA/chitosan complexes after freeze-drying-rehydration and their transgene expression in vivo. Copyright © 2013 John Wiley & Sons, Ltd.

  10. Fluorometric determination of aluminium (III) and cadmium (II) by solvent extraction of the ternary complex composed of metal ion, 8-hydroxy-5-quinolinesulfonic acid, and methyltrioctylammonium ion

    International Nuclear Information System (INIS)

    Kondoh, Yukihiro; Kataoka, Masamitsu; Kambara, Tomihito

    1982-01-01

    A fluorometric micro determination of aluminium (III) and cadmium (II) using the formation of metal-8-hydroxy-5-quinolinesulfonic acid-capriquat (methyltrioctylammonium) ternary complex is described. These complexes are easily extracted into chloroform phase and the extract emits a strong fluorescence. Spectra of aluminium (III) and cadmium (II) ternary complexes have the excitation maximum at 396 nm and 400 nm, and emission maximum at 501 nm and 524 nm, respectively. Fluorescence intensity of the aluminium (III) and cadmium (II) ternary complexes extracted into chloroform showed the constant and maximum values in the pH range of aqueous phase from 5.3 to 8.5 and 8.1 to 8.5, respectively. The calibration curves for aluminium (III) and cadmium (II) show good proportionality int the concentration range from 0.5 to 5.0 and 1.0 to 50.0 μg, respectively. The relative standard deviation observed with four measurements was found to be 1.8% for 0.5 μg of aluminium (III) and 1.1% for 10.0 μg of cadmium (II). The effect of diverse ions is studied and a 25-fold amount of Cu(II), Ni(II), Fe(II), Fe(III) in weight gave errors, however, the interferences were easily eliminated by the addition of appropriate masking agent. In the determination of cadmium (II), an equal amount of Co(II), Ni(II), Mn(II), Fe(III) and twice amount of Al(III) gave negative errors, however, the interference of Fe(III) and Al(III) were also eliminated as above. (author)

  11. 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)

  12. 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.

  13. Spectrophotometric Study of Ternary Complex Forming Systems of Some Lanthanide Metal Ions with Eriochrome Cyanine R in Presence of Cetylpyridinium Bromide for Microdetermination

    Directory of Open Access Journals (Sweden)

    A. S. Dhepe

    2011-01-01

    Full Text Available Study of coordination compounds of lanthanide elements has received a great attention due to growing applications in science and technology. Number of chromogenic reagents form water soluble colored complexes with lanthanides. Eriochrome cyanine R (ECR a member of triphenylmethane type of dye has been reported to form green colored complexes with lanthanides and has been used for microdetermination of these metal ions. Addition of cationic surfactant, Cetylpyridinium bromide (CPB, a cationic surfactant sensitizes the color reactions of Gd(III, Tb(III, Dy(III, Ho(III and Lu(III with ECR. Formation of water soluble, highly colored ternary complexes with a considerable bathochromic shift of about 50 nm in presence of surfactant has been observed. Optimum reaction conditions and other analytical parameters were also evaluated. Stoichiometric ratio 1:3:3 of Ln: ECR: CPB are responsible for the observed rise in molar absorptivity and sensitivity. Beer’s law was obeyed between 0.50 to 13.00 ppm. Effective photometric range and molar absorptivity of these ternary complexes have been calculated. Effect of some common interfering ions on determination of these lanthanide metal ions was studied. A simple, rapid and highly sensitive spectrophotometeric method has been proposed for the determination of metal ions understudy.

  14. Simulation of the precipitation process of ordered intermetallic compounds in binary and ternary Ni-Al-based alloys by the phase-field model

    International Nuclear Information System (INIS)

    Hou Hua; Zhao Yuhong; Zhao Yuhui

    2009-01-01

    With the microscopic phase-field model, atomic-scale computer simulation programs for the precipitation mechanism of the ordered intermetallic compound γ' in binary Ni-15.5 at.%Al alloy, θ and γ' in ternary Ni 75 Al x V 25-x alloys were worked out based on the microscopic diffusion equation and non-equilibrium free energy. The simulation can be applied to the whole precipitation process and composition range. A prior assumptions on the new phase structure or transformation path was unnecessary, the possible non-equilibrium phases, atomic clustering and ordering could be described automatically, and atomic images, order parameters and volume fractions of precipitates were obtained. Computer simulation was performed systematically on the precipitation mechanism, precipitation sequence of θ and γ' in complicated system with ordering and clustering simultaneously. Through the simulated atomic images and chemical order parameters of precipitates, we can explain the complex precipitation mechanisms of θ (Ni 3 V) and γ' (Ni 3 Al) ordered phases. For the binary alloy, the precipitation mechanism of γ' phase has the characteristic of both non-classical nucleation and growth (NCNG) and congruent ordering and spinodal decomposition (COSD). For the ternary alloys, the precipitation characteristic of γ' phase transforms from NCNG to COSD gradually, otherwise, the precipitation characteristic of θ phase transforms from COSD to NCNG mechanism gradually

  15. Simulation analysis and ternary diagram of municipal solid waste pyrolysis and gasification based on the equilibrium model.

    Science.gov (United States)

    Deng, Na; Zhang, Awen; Zhang, Qiang; He, Guansong; Cui, Wenqian; Chen, Guanyi; Song, Chengcai

    2017-07-01

    A self-sustained municipal solid waste (MSW) pyrolysis-gasification process with self-produced syngas as heat source was proposed and an equilibrium model was established to predict the syngas reuse rate considering variable MSW components. Simulation results indicated that for constant moisture (ash) content, with the increase of ash (moisture) content, syngas reuse rate gradually increased, and reached the maximum 100% when ash (moisture) content was 73.9% (60.4%). Novel ternary diagrams with moisture, ash and combustible as axes were proposed to predict the adaptability of the self-sustained process and syngas reuse rate for waste. For wastes of given components, its position in the ternary diagram can be determined and the syngas reuse rate can be obtained, which will provide guidance for system design. Assuming that the MSW was composed of 100% combustible content, ternary diagram shows that there was a minimum limiting value of 43.8% for the syngas reuse rate in the process. Copyright © 2017. Published by Elsevier Ltd.

  16. Detection of DNA via the fluorescence quenching of Mn-doped ZnSe D-dots/doxorubicin/DNA ternary complexes system.

    Science.gov (United States)

    Gao, Xue; Niu, Lu; Su, Xingguang

    2012-01-01

    This manuscript reports a method for the detection of double-stranded DNA, based on Mn:ZnSe d-dots and intercalating agent doxorubicin (DOX). DOX can quench the photoluminescence (PL) of Mn:ZnSe d-dots through photoinduced electron transfer process, after binding with Mn:ZnSe d-dots. The addition of DNA can result in the formation of the Mn:ZnSe d-dots-DOX-DNA ternary complexes, the fluorescence of the Mn:ZnSe d-dots-DOX complexes would be further quenched by the addition of DNA, thus allowing the detection of DNA. The formation mechanism of the Mn:ZnSe d-dots-DOX-DNA ternary complexes was studied in detail in this paper. Under optimal conditions, the quenched fluorescence intensity of Mn:ZnSe d-dots-DOX system are perfectly described by Stern-Volmer equation with the concentration of hsDNA ranging from 0.006 μg mL(-1) to 6.4 μg mL(-1). The detection limit (S/N = 3) for hsDNA is 0.5 ng mL(-1). The proposed method was successfully applied to the detection of DNA in synthetic samples and the results were satisfactory.

  17. 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.

  18. 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...

  19. A modelling exercise on the importance of ternary alkaline earth carbonate species of uranium(VI) in the inorganic speciation of natural waters

    International Nuclear Information System (INIS)

    Vercouter, Thomas; Reiller, Pascal E.; Ansoborlo, Eric; Février, Laureline; Gilbin, Rodolphe; Lomenech, Claire; Philippini, Violaine

    2015-01-01

    Highlights: • The U(VI) speciation in natural waters has been modelled through a modelling exercise. • The results evidence the importance of alkaline earth U(VI) carbonate complexes. • Possible solubility-controlling phases were reported and discussed. • The differences were related to the choice and reliability of thermodynamic data. • Databases need to be improved for reliable U(VI) speciation calculations. - Abstract: Predictive modelling of uranium speciation in natural waters can be achieved using equilibrium thermodynamic data and adequate speciation software. The reliability of such calculations is highly dependent on the equilibrium reactions that are considered as entry data, and the values chosen for the equilibrium constants. The working group “Speciation” of the CETAMA (Analytical methods establishment committee of the French Atomic Energy commission, CEA) has organized a modelling exercise, including four participants, in order to compare modellers’ selections of data and test thermodynamic data bases regarding the calculation of U(VI) inorganic speciation. Six different compositions of model waters were chosen so that to check the importance of ternary alkaline earth carbonate species of U(VI) on the aqueous speciation, and the possible uranium solid phases as solubility-limiting phases. The comparison of the results from the participants suggests (i) that it would be highly valuable for end-users to review thermodynamic constants of ternary carbonate species of U(VI) in a consistent way and implement them in available speciation data bases, and (ii) stresses the necessary care when using data bases to avoid biases and possible erroneous calculations

  20. An evaluation of three-dimensional modeling of compaction cycles by analyzing the densification behavior of binary and ternary mixtures.

    Science.gov (United States)

    Picker, K M; Bikane, F

    2001-08-01

    The aim of the study is to use the 3D modeling technique of compaction cycles for analysis of binary and ternary mixtures. Three materials with very different deformation and densification characteristics [cellulose acetate (CAC), dicalcium phosphate dihydrate (EM) and theophylline monohydrate (TM)] have been tableted at graded maximum relative densities (rhorel, max) on an eccentric tableting machine. Following that, graded binary mixtures from CAC and EM have been compacted. Finally, the same ratios of CAC and EM have been tableted in a ternary mixture with 20 vol% TM. All compaction cycles have been analyzed by using different data analysis methods. Three-dimensional modeling, conventional determination of the slope of the Heckel function, determination of the elastic recovery during decompression, and calculations according to the pressure-time function were the methods of choice. The results show that the 3D model technique is able to gain the information in one step instead of three different approaches, which is an advantage for formulation development. The results show that this model enables one to better distinguish the compaction properties of mixtures and the interaction of the components in the tablet than 2D models. Furthermore, the information by 3D modeling is more precise since in the slope K of the Heckel-plot (in die) elasticity is included, and in the parameters of the pressure-time function beta and gamma plastic deformation due to pressure is included. The influence of time and pressure on the displacement can now be differentiated.

  1. Ternary complexes of folate-PEG-appended dendrimer (G4)/α-cyclodextrin conjugate, siRNA and low-molecular-weight polysaccharide sacran as a novel tumor-selective siRNA delivery system.

    Science.gov (United States)

    Ohyama, Ayumu; Higashi, Taishi; Motoyama, Keiichi; Arima, Hidetoshi

    2017-06-01

    We previously developed a tumor-selective siRNA carrier by preparing polyamidoamine dendrimer (generation 4, G4) conjugates with α-cyclodextrin and folate-polyethylene glycol (Fol-PαC (G4)). In the present study, we developed ternary complexes of Fol-PαC (G4)/siRNA with low-molecular-weight-sacrans to achieve more effective siRNA transfer activity. Among the different molecular-weight sacrans, i.e. sacran 100, 1000 and 10,000 (MW 44,889Da, 943,692Da and 1,488,281Da, respectively), sacran 100 significantly increased the cellular uptake and the RNAi effects of Fol-PαC (G4)/siRNA binary complex with negligible cytotoxicity in KB cells (folate receptor-α positive cells). In addition, the ζ-potential and particle size of Fol-PαC (G4)/siRNA complex were decreased by the ternary complexation with sacran 100. Importantly, the in vivo RNAi effect of the ternary complex after the intravenous administration to tumor-bearing BALB/c mice was significantly higher than that of the binary complex. In conclusion, Fol-PαC (G4)/siRNA/sacran 100 ternary complex has a potential as a novel tumor-selective siRNA delivery system. Copyright © 2017 Elsevier B.V. All rights reserved.

  2. Synthesis, characterization, DNA-binding study and anticancer properties of ternary metal(II) complexes of edda and an intercalating ligand.

    Science.gov (United States)

    Ng, Chew Hee; Kong, King Chow; Von, Sze Tin; Balraj, Pauline; Jensen, Paul; Thirthagiri, Eswary; Hamada, Hirokazu; Chikira, Makoto

    2008-01-28

    A series of ternary metal(ii) complexes {M(phen)(edda); 1a (Cu), 1b (Co), 1c (Zn), 1d (Ni); H(2)edda = N,N(')-ethylenediaminediacetic acid} of N,N'-ethylene-bridged diglycine and 1,10-phenanthroline were synthesized and characterized by elemental analysis, FTIR, UV-visible spectroscopy and magnetic susceptibility measurement. The interaction of these complexes with DNA was investigated using CD and EPR spectroscopy. MTT assay results of 1a-1c , screened on MCF-7 cancer cell lines, show that synergy between the metal and ligands results in significant enhancement of their antiproliferative properties. Preliminary results from apoptosis and cell cycle analyses with flow cytometry are reported. seems to be able to induce cell cycle arrest at G(0)/G(1). The crystal structure of 1a is also included.

  3. Conducting to non-conducting transition in dual transmission lines using a ternary model with long-range correlated disorder

    International Nuclear Information System (INIS)

    Lazo, E.; Diez, E.

    2010-01-01

    In this work we study the behavior of the allowed and forbidden frequencies in disordered classical dual transmission lines when the values of capacitances {C j } are distributed according to a ternary model with long-range correlated disorder. We introduce the disorder from a random sequence with a power spectrum S(k)∝k -(2α-1) , where α≥0.5 is the correlation exponent. From this sequence we generate an asymmetric ternary map using two map parameters b 1 and b 2 , which adjust the occupancy probability of each possible value of the capacitances C j ={C A, C B, C C, }. If the sequence of capacitance values is totally at random α=0.5 (white noise), the electrical transmission line is in the non-conducting state for every frequency ω. When we introduce long-range correlations in the distribution of capacitances, the electrical transmission lines can change their conducting properties and we can find a transition from the non-conducting to conducting state for a fixed system size. This implies the existence of critical values of the map parameters for each correlation exponent α. By performing finite-size scaling we obtain the asymptotic value of the map parameters in the thermodynamic limit for any α. With these data we obtain a phase diagram for the symmetric ternary model, which separates the non-conducting state from the conducting one. This is the fundamental result of this Letter. In addition, introducing one or more impurities in random places of the long-range correlated distribution of capacitances, we observe a dramatic change in the conducting properties of the electrical transmission lines, in such a way that the system jumps from conducting to non-conducting states. We think that this behavior can be considered as a possible mechanism to secure communication.

  4. Quantitative Structure-Relative Volatility Relationship Model for Extractive Distillation of Ethylbenzene/p-Xylene Mixtures: Application to Binary and Ternary Mixtures as Extractive Agents

    International Nuclear Information System (INIS)

    Kang, Young-Mook; Oh, Kyunghwan; You, Hwan; No, Kyoung Tai; Jeon, Yukwon; Shul, Yong-Gun; Hwang, Sung Bo; Shin, Hyun Kil; Kim, Min Sung; Kim, Namseok; Son, Hyoungjun; Chu, Young Hwan; Cho, Kwang-Hwi

    2016-01-01

    Ethylbenzene (EB) and p-xylene (PX) are important chemicals for the production of industrial materials; accordingly, their efficient separation is desired, even though the difference in their boiling points is very small. This paper describes the efforts toward the identification of high-performance extractive agents for EB and PX separation by distillation. Most high-performance extractive agents contain halogen atoms, which present health hazards and are corrosive to distillation plates. To avoid this disadvantage of extractive agents, we developed a quantitative structure-relative volatility relationship (QSRVR) model for designing safe extractive agents. We have previously developed and reported QSRVR models for single extractive agents. In this study, we introduce extended QSRVR models for binary and ternary extractive agents. The QSRVR models accurately predict the relative volatilities of binary and ternary extractive agents. The service to predict the relative volatility for binary and ternary extractive agents is freely available from the Internet at http://qsrvr.o pengsi.org/.

  5. Quantitative Structure-Relative Volatility Relationship Model for Extractive Distillation of Ethylbenzene/p-Xylene Mixtures: Application to Binary and Ternary Mixtures as Extractive Agents

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Young-Mook; Oh, Kyunghwan; You, Hwan; No, Kyoung Tai [Bioinformatics and Molecular Design Research Center, Seoul (Korea, Republic of); Jeon, Yukwon; Shul, Yong-Gun; Hwang, Sung Bo; Shin, Hyun Kil; Kim, Min Sung; Kim, Namseok; Son, Hyoungjun [Yonsei University, Seoul (Korea, Republic of); Chu, Young Hwan [Sangji University, Wonju (Korea, Republic of); Cho, Kwang-Hwi [Soongsil University, Seoul (Korea, Republic of)

    2016-04-15

    Ethylbenzene (EB) and p-xylene (PX) are important chemicals for the production of industrial materials; accordingly, their efficient separation is desired, even though the difference in their boiling points is very small. This paper describes the efforts toward the identification of high-performance extractive agents for EB and PX separation by distillation. Most high-performance extractive agents contain halogen atoms, which present health hazards and are corrosive to distillation plates. To avoid this disadvantage of extractive agents, we developed a quantitative structure-relative volatility relationship (QSRVR) model for designing safe extractive agents. We have previously developed and reported QSRVR models for single extractive agents. In this study, we introduce extended QSRVR models for binary and ternary extractive agents. The QSRVR models accurately predict the relative volatilities of binary and ternary extractive agents. The service to predict the relative volatility for binary and ternary extractive agents is freely available from the Internet at http://qsrvr.o pengsi.org/.

  6. Spectroscopic and nano-molecular modeling investigation on the binary and ternary bindings of colchicine and lomefloxacin to Human serum albumin with the viewpoint of multi-drug therapy

    International Nuclear Information System (INIS)

    Chamani, J.; Asoodeh, A.; Homayoni-Tabrizi, M.; Amiri Tehranizadeh, Z.; Baratian, A.; Saberi, M.R.; Gharanfoli, M.

    2010-01-01

    Combination of several drugs is often necessary especially during long-term therapy. The competitive binding drugs can cause a decrease in the amount of drug bound to protein and increase the biological active fraction of the drug. The aim of this study is to analyze the interactions of Lomefloxacin (LMF) and Colchicine (COL) with human serum albumin (HSA) and to evaluate the mechanism of simultaneous binding of LMF and COL to protein. Fluorescence analysis was used to estimate the effect of drugs on the protein fluorescence and to define the binding and quenching properties of drugs-HSA complexes. The binding sites for LMF and COL were identified in tertiary structure of HSA with the use of spectrofluorescence analysis. The analysis of fluorescence quenching of HSA in the binary and ternary systems show that LMF does not affect the complex formed between COL and HSA. On the contrary, COL decreases the interaction between LMF and HSA. The results of synchronous fluorescence, resonance light scattering and circular dichroism spectra of binary and ternary systems show that binding of LMF and COL to HSA can induce micro-environmental and conformational changes in HSA. The simultaneous presence of LMF and COL in binding to HSA should be taken into account in the multi-drug therapy, and necessity of using a monitoring therapy owning to the possible increase of the uncontrolled toxic effects. Molecular modeling of the possible binding sites of LMF and COL in binary and ternary systems to HSA confirms the spectroscopic results.

  7. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    Energy Technology Data Exchange (ETDEWEB)

    Martín-Ramos, Pablo [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain); Silva, Pedro S. Pereira, E-mail: psidonio@pollux.fis.uc.pt [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Chamorro-Posada, Pedro [Higher Technical School of Telecommunications Engineering, Universidad de Valladolid, Campus Miguel Delibes, Paseo Belén 15, 47011 Valladolid (Spain); Silva, Manuela Ramos [CEMDRX, Department of Physics, Universidade de Coimbra, Rua Larga, P-3004-516 Coimbra (Portugal); Milne, Bruce F. [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Donostia International Physics Centre, Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Nogueira, Fernando [Centre for Computational Physics, Department of Physics, Universidade de Coimbra, P-3004-516 Coimbra (Portugal); Martín-Gil, Jesús [Advanced Materials Laboratory, ETSIIAA, Universidad de Valladolid, Avenida de Madrid 44, 34004 Palencia (Spain)

    2015-06-15

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac){sub 3}(bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect.

  8. Synthesis, structure, theoretical studies and luminescent properties of a ternary erbium(III) complex with acetylacetone and bathophenanthroline ligands

    International Nuclear Information System (INIS)

    Martín-Ramos, Pablo; Silva, Pedro S. Pereira; Chamorro-Posada, Pedro; Silva, Manuela Ramos; Milne, Bruce F.; Nogueira, Fernando; Martín-Gil, Jesús

    2015-01-01

    A novel erbium(III) complex with acetylacetone (Hacac) and bathophenanthroline (4,7-diphenyl-1,10-phenanthroline, bath) ligands, formulated as [Er(acac) 3 (bath)], has been characterized by elemental analysis, X-ray diffraction, thermogravimetric analysis, Fourier transform infrared spectroscopy, Raman spectroscopy, absorption and emission spectroscopies. In the theoretical part of this study, semi-empirical quantum chemistry methods using AM1, PM3, PM6 and PM7 models have been employed to predict the structure of the complex, calculate the geometric and crystallographic parameters, and make comparisons with spectroscopic data using INDO/S-CI calculations. Real-time time-dependent density-functional theory (TDDFT) has also been used to calculate the optical absorption spectrum of the complex in the gas phase. - Highlights: • Synthesis and structure of a new erbium(III) β-diketonate complex. • TDDFT used for the first time to calculate the optical absorption spectrum. • Complex show strong near-infrared luminescence at 1.53 µm due to antenna effect

  9. Binary and ternary solid-liquid phase equilibrium for the systems formed by succinic acid, urea and diethylene glycol: Determination and modelling

    International Nuclear Information System (INIS)

    Li, Yanxun; Li, Congcong; Han, Shuo; Zhao, Hongkun

    2017-01-01

    Highlights: • Solubility of succinic acid in diethylene glycol was determined. • Solubility of succinic acid + urea + diethylene glycol was determined. • Three ternary phase diagrams were constructed for the ternary system. • The ternary phase diagrams were correlated using NRTL model. - Abstract: In this work, the solid-liquid phase equilibrium for binary system of succinic acid + diethylene glycol at the temperatures ranging from (298.15 to 333.15) K and ternary system of (succinic acid + urea + diethylene glycol) at 298.15 K, 313.15 K and 333.15 K was built by using the isothermal saturation method under atmospheric pressure (101.2 kPa), and the solubilities were determined by a high-performance liquid chromatography. The solid-phases formed in the ternary system of ((succinic acid + urea + diethylene glycol)) were confirmed by Schreinemaker’s method of wet residue, which corresponded to urea, succinic acid, and adduct 2:1 urea-succinic acid (mole ratio). Three isothermal phase diagrams for the ternary system were constructed based on the measured mutual solubility. Each isothermal phase diagram included six crystallization fields, three invariant curves, two invariant points and two co-saturated points. The crystalline region of adduct 2:1 urea-succinic acid is larger than those of the other two solids. The solubility of succinic acid in diethylene glycol was correlated with the modified Apelblat equation, λh equation and NRTL model; and the mutual solubility of the ternary ((succinic acid + urea + diethylene glycol)) system was correlated and calculated by the NRTL model. The interaction parameters’ values of succinic acid-urea were acquired. The value of RMSD was 7.11 × 10 −3 for the ternary system. The calculation results had good agreement with the experiment values. Furthermore, the densities of equilibrium liquid phase were acquired. The phase diagrams and the thermodynamic model of the ternary system could provide the basis for design of

  10. The use of Ternary Diagrams in the Analysis and the Mathematical Modeling of Bank Assets Structure

    Directory of Open Access Journals (Sweden)

    Ramona Mariana CALINICA

    2012-04-01

    Full Text Available The objectives pursued in this paper are: to obtain by means of ternary diagrams imagistic representations of the structure of assets in credit banking institutions operating in Romania in case of stability, turbulence and intense manifestation of the crisis; identifying functional discontinuities and achieve a comparative database. The ultimate goal of this paper is reporting the results obtained from comparative database to find out what signals preceding a turbulent situation in the banking sector and how far away is the banking system by the normal situation.

  11. Sol-gel approach to the novel organic-inorganic hybrid composite films with ternary europium complex covalently bonded with silica matrix

    International Nuclear Information System (INIS)

    Dong Dewen; Yang Yongsheng; Jiang Bingzheng

    2006-01-01

    Novel organic-inorganic hybrid composite films with ternary lanthanide complex covalently bonded with silica matrix were prepared in situ via co-ordination of N-(3-propyltriethoxysilane)-4-carboxyphthalimide (TAT) and 1,10-phenanthroline (Phen) with europium ion (Eu 3+ ) during a sol-gel approach and characterized by the means of spectrofluorimeter, phosphorimeter and infrared spectrophotometer (FTIR). The resulting transparent films showed improved photophysical properties, i.e. increased luminescence intensity and longer luminescence lifetime, compared with the corresponding binary composite films without Phen. All the results revealed that the intense luminescence of the composite film was attributed to the efficient energy transfer from ligands, especially Phen, to chelated Eu 3+ and the reduced non-radiation through the rigid silica matrix and 'site isolation'

  12. Atomistic modeling to investigate the favored composition for metallic glass formation in the Ca-Mg-Ni ternary system.

    Science.gov (United States)

    Zhao, S; Li, J H; An, S M; Li, S N; Liu, B X

    2017-05-17

    A realistic interatomic potential was first constructed for the Ca-Mg-Ni system and then applied to Monte Carlo simulations to predict the favored composition for metallic glass formation in the ternary system. The simulations not only predict a hexagonal composition region, within which the Ca-Mg-Ni metallic glass formation is energetically favored, but also pinpoint an optimized sub-region within which the amorphization driving force, i.e. the energy difference between the solid solution and disordered phase, is larger than that outside. The simulations further reveal that the physical origin of glass formation is the solid solution collapsing when the solute atom exceeds the critical solid solubility. Further structural analysis indicates that the pentagonal bi-pyramids dominate in the optimized sub-region. The large atomic size difference between Ca, Mg and Ni extends the short-range landscape and facilitates the development of a hybridized packing model in the medium-range, and eventually enhancing the glass formation in the system. The predictions are well supported by the experimental observations reported so far, and could be of help for designing the ternary glass formation.

  13. Bacillus cereus Fnr binds a [4Fe-4S] cluster and forms a ternary complex with ResD and PlcR

    Directory of Open Access Journals (Sweden)

    Esbelin Julia

    2012-06-01

    Full Text Available Abstract Background Bacillus cereus is a facultative anaerobe that causes diarrheal disease in humans. Diarrheal syndrome may result from the secretion of various virulence factors including hemolysin BL and nonhemolytic enterotoxin Nhe. Expression of genes encoding Hbl and Nhe is regulated by the two redox systems, ResDE and Fnr, and the virulence regulator PlcR. B. cereus Fnr is a member of the Crp/Fnr family of iron-sulfur (Fe-S proteins. Only its apo-form has so far been studied. A major goal in deciphering the Fnr-dependent regulation of enterotoxin genes is thus to obtain and characterize holoFnr. Results Fnr has been subjected to in vitro Fe-S cluster reconstitution under anoxic conditions. UV-visible and EPR spectroscopic analyses together with the chemical estimation of the iron content indicated that Fnr binds one [4Fe-4S]2+ cluster per monomer. Atmospheric O2 causes disassembly of the Fe-S cluster, which exhibited a half-life of 15 min in air. Holo- and apoFnr have similar affinities for the nhe and hbl promoter regions, while holoFnr has a higher affinity for fnr promoter region than apoFnr. Both the apo- and holo-form of Fnr interact with ResD and PlcR to form a ternary complex. Conclusions Overall, this work shows that incorporation of the [4Fe-4S]2+ cluster is not required for DNA binding of Fnr to promoter regions of hbl and nhe enterotoxin genes or for the formation of a ternary complex with ResD and PlcR. This points to some new unusual properties of Fnr that may have physiological relevance in the redox regulation of enterotoxin gene regulation.

  14. Phase-field modeling of the microstructure evolution and heterogeneous nucleation in solidifying ternary Al–Cu–Ni alloys

    International Nuclear Information System (INIS)

    Kundin, Julia; Pogorelov, Evgeny; Emmerich, Heike

    2015-01-01

    We have investigated the microstructure evolution during the isothermal and non-isothermal solidification of ternary Al–Cu–Ni alloys by means of a general multi-phase-field model for an arbitrary number of phases. The stability requirements for the model functions on every dual interface guarantee the absence of “ghost” phases. The aim was to generate a realistic microstructure by coupling the thermodynamic parameters of the phases and the thermodynamically consistent phase-field evolution equations. It is shown that the specially constructed thermal noise terms disturb the stability on the dual interfaces and can produce heterogeneous nucleation of product phases at energetically favorable points. Similar behavior can be observed in triple junctions where the heterogeneous nucleation of a fourth phase is more favorable. Finally, the model predicts the growth of a combined eutectic-like and peritectic-like structure that is comparable to the observed experimental microstructure in various alloys

  15. Synthesis and characterization of low-valence actinide phosphide tellurides and ternary selenium-halide iridium complexes; Synthese und Charakterisierung niedervalenter Actinoidphosphidtelluride und ternaerer Selen-Halogenid-Komplexe des Iridiums

    Energy Technology Data Exchange (ETDEWEB)

    Stolze, Karoline

    2016-04-07

    The thesis on the synthesis and characterization of low-valence actinide phosphide tellurides and ternary selenium-halide iridium complexes includes two parts: a description of the experimental synthesis of UPTe and U2PTe2O and ThPTe and the synthesis of selenium-chloride iridium complexes and selenium-bromide iridium complexes. The characterization included X-ray diffraction and phase studies.

  16. Modelling equilibrium adsorption of single, binary, and ternary combinations of Cu, Pb, and Zn onto granular activated carbon.

    Science.gov (United States)

    Loganathan, Paripurnanda; Shim, Wang Geun; Sounthararajah, Danious Pratheep; Kalaruban, Mahatheva; Nur, Tanjina; Vigneswaran, Saravanamuthu

    2018-03-30

    Elevated concentrations of heavy metals in water can be toxic to humans, animals, and aquatic organisms. A study was conducted on the removal of Cu, Pb, and Zn by a commonly used water treatment adsorbent, granular activated carbon (GAC), from three single, three binary (Cu-Pb, Cu-Zn, Pb-Zn), and one ternary (Cu-Pb-Zn) combination of metals. It also investigated seven mathematical models on their suitability to predict the metals adsorption capacities. Adsorption of Cu, Pb, and Zn increased with pH with an abrupt increase in adsorption at around pH 5.5, 4.5, and 6.0, respectively. At all pHs tested (2.5-7.0), the adsorption capacity followed the order Pb > Cu > Zn. The Langmuir and Sips models fitted better than the Freundlich model to the data in the single-metal system at pH 5. The Langmuir maximum adsorption capacities of Pb, Cu, and Zn (mmol/g) obtained from the model's fits were 0.142, 0.094, and 0.058, respectively. The adsorption capacities (mmol/g) for these metals at 0.01 mmol/L equilibrium liquid concentration were 0.130, 0.085, and 0.040, respectively. Ideal Adsorbed Solution (IAS)-Langmuir and IAS-Sips models fitted well to the binary and ternary metals adsorption data, whereas the Extended Langmuir and Extended Sips models' fits to the data were poor. The selectivity of adsorption followed the same order as the metals' capacities and affinities of adsorption in the single-metal systems.

  17. Ternary Vapor–Liquid Equilibrium Measurements and Modeling of Ethylene Glycol (1) + Water (2) + Methane (3) Systems at 6 and 12.5 MPa

    DEFF Research Database (Denmark)

    Kruger, Francois J.; Danielsen, Marie V.; Kontogeorgis, Georgios M.

    2018-01-01

    Novel technologies in the field of subsea gasprocessing include the development of natural gas dehydration facilities, which may operate at high pressure due to their proximity to reservoirs. For the qualification and design of these processing units, ternary vapor−liquid equilibrium data...... are required to validate the thermodynamic models used in the design process. For this purpose, 16 new ternary data points were measured for ethylene glycol (1) + water (2) + methane (3) at 6.0 and 12.5 MPa with temperatures ranging from 288to 323 K and glycol content above 90 wt %. Glycol in gas (y1),water...

  18. Modeling of the branching influence on liquid–liquid equilibrium of binary and ternary polymer solutions by lattice–cluster theory

    International Nuclear Information System (INIS)

    Browarzik, Dieter; Langenbach, Kai; Enders, Sabine; Browarzik, Christina

    2013-01-01

    Highlights: ► Liquid–liquid equilibrium (LLE) is calculated with the lattice–cluster theory (LCT). ► Equations of the LCT are reduced to only three geometrical parameters. ► Branching influence on the LLE is modeled for binary and ternary polymer solutions. ► Branched and linear solvents and polymers are compared in their influence on LLE. ► Solutions of branched polymers in branched solvents show the best miscibility. -- Abstract: The liquid–liquid equilibrium (LLE) of ternary model systems of the type solvent A + polymer B + solvent C is treated in the framework of lattice–cluster theory (LCT). There are a linear and a branched type of A-molecules as well as a linear and two types of strongly branched polymer molecules. The C-molecules are assumed to occupy only one lattice site. For nine binary and six ternary polymer solutions the branching influence on LLE is discussed. Currently, the LCT is the most useful model to take the architecture of the molecules into account. However, particularly for ternary systems the model is not comfortable because of the very numerous terms of the Gibbs energy. Using some relationships between the geometrical parameters of the model a considerable simplification is possible. In this paper the new and simpler equations of the LCT are presented. For comparison with experimental data critical temperatures of solutions of linear and branched polyethylene samples in diphenyl ether are calculated

  19. Extractive spectrophotometric determination of molybdenum in steels and nickel base high-temperature alloys as a ternary complex with hydroxylamine hydrochloride and 4-(2-pyridylazo) resorcinol

    International Nuclear Information System (INIS)

    Reddy, M.R.P.; Kumar, P.V.S.; Shyamsundar, J.P.; Anjaneyulu, Y.

    1990-01-01

    The red coloured, ternary complex formed by molybdenum(VI) with hydroxylamine hydrchloride and 4-(2-pyridylazo) resorcinol (PAR), on heating for 20 minutes in a hot water bath at pH 6-8, can be extracted with a mixture of n-butanol and benzene (4:1). This complex exhibits absorption maximum at 530nm with a molar absorptivity of 2.8x10 4 lit. mol -1 cm -1 and obeys Beer's law upto 4.5μg/ml of Mo(VI). The composition of the complex is found to be 1:1:1, for Mo(VI): hydroxylamine hydrochloride: PAR. Large amounts of tartaric acid and 2, 2-diamino-cyclohexane tetra acetic acid (CyDTA) can be tolerated in this method. The extraction becomes highly selective in presence of CyDTA (3ml of 5x10 -2 M) and interference of ions like Fe(III)(5mg), Pb(II)(4mg), Zn(II)(2mg), Cu(II)(4mg), Mn(II)(3mg), Ni(II)(4mg), Sn(II)(3mg), Cr(VI)(2mg) and Bi(III)(0.5mg) can be effectively supressed in the determination of 10-45μg of molybdenum. The method can be successfully applied for the determination of molybdenum in steels and nickel base high temperature alloys. (author). 2 tabs., 8 refs

  20. Calculation of glass forming ranges in Al-Ni-RE (Ce, La, Y) ternary alloys and their sub-binaries based on Miedema's model

    International Nuclear Information System (INIS)

    Sun, S.P.; Yi, D.Q.; Liu, H.Q.; Zang, B.; Jiang, Y.

    2010-01-01

    Research highlights: → A method based on semi-empirical Miedema's and Toop's model for predicting glass forming range of ternary alloy system has been systematically described. → The method is superior to conventional models by considering the effect of the thermodynamic asymmetric component when dealing with a ternary alloy system. → The glass forming ranges of Al-Ni-RE (Al-Ni-Ce, Al-Ni-Y and Al-Ni-La) systems and their sub-binaries have been successfully calculated. → The present calculations using the method are in well agreement with experiments. → This model is especially useful for predicting the glass forming range of ternary alloy system because the calculations do not require experimental data. - Abstract: A method based on the semi-empirical Miedema's and Toop's model for calculating the glass forming range of a ternary alloy system was systematically described. The method is superior to conventional models by considering the effect of the thermodynamic asymmetric component when dealing with a ternary alloy system. Using this method, the glass forming ranges of Al-Ni-RE (Ce, La, Y) systems and their sub-binaries were successfully predicted. The mixing enthalpy and mismatch entropy were calculated, and their effects on the glass forming abilities of Al-Ni-RE (Ce, La, Y) systems were also discussed. The glass forming abilities of Al-Ni-Ce, Al-Ni-La and Al-Ni-Y are found to be close. The calculated glass forming ranges agree with experiments well. Meanwhile, the enthalpy change from amorphous phase to solid solution in the glass forming ranges was calculated, and the results suggest that those alloys close to the Ni-RE sub-binary system have higher glass forming abilities.

  1. Fac–mer equilibria of coordinated iminodiacetate (ida ) in ternary Cu ...

    Indian Academy of Sciences (India)

    Unknown

    Keywords. Fac–mer equilibria; CuII-iminodiacetate-imidazole/benzimidazole ternary complexes; stability constants. 1. Introduction. Mixed ligand complexes of transition metal ions with amino acids, peptides or their derivatives or analogues, and heterocyclic N-bases can serve as model compounds of bioinorganic interests ...

  2. 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,

  3. 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.

  4. A ternary phase-field model incorporating commercial CALPHAD software and its application to precipitation in superalloys

    International Nuclear Information System (INIS)

    Wen, Y.H.; Lill, J.V.; Chen, S.L.; Simmons, J.P.

    2010-01-01

    A ternary phase-field model was developed that is linked directly to commercial CALPHAD software to provide quantitative thermodynamic driving forces. A recently available diffusion mobility database for ordered phases is also implemented to give a better description of the diffusion behavior in alloys. Because the targeted application of this model is the study of precipitation in Ni-based superalloys, a Ni-Al-Cr model alloy was constructed. A detailed description of this model is given in the paper. We have considered the misfit effects of the partitioning of the two solute elements. Transformation rules of the dual representation of the γ+γ ' microstructure by CALPHAD and by the phase field are established and the link with commercial CALPHAD software is described. Proof-of-concept tests were performed to evaluate the model and the results demonstrate that the model can qualitatively reproduce observed γ ' precipitation behavior. Uphill diffusion of Al is observed in a few diffusion couples, showing the significant influence of Cr on the chemical potential of Al. Possible applications of this model are discussed.

  5. The DNA binding site specificity and antiproliferative property of ternary Pt(II) and Zn(II) complexes of phenanthroline and N,N'-ethylenediaminediacetic acid.

    Science.gov (United States)

    Nakamura, Yusuke; Taruno, Yoko; Sugimoto, Masashi; Kitamura, Yusuke; Seng, Hoi Ling; Kong, Siew Ming; Ng, Chew Hee; Chikira, Makoto

    2013-03-14

    The binding site specificity of the ternary complexes, [M(II)(phen)(edda)] (M(II) = Pt(2+) and Zn(2+); phen = 1,10-phenanthroline; edda = N,N'-ethylenediaminediacetic acid), for the self-complementary oligonucleotides (ODNs), ds(C(1)G(2)C(3)G(4)A(5)A(6)T(7)T(8)C(9)G(10)C(11)G(12))(2) (ODN1) and ds(C(1)G(2)C(3)G(4)T(5)A(6)T(7)A(8)C(9)G(10)C(11)G(12))(2) (ODN2), was studied by NMR measurements. The results indicated that [Pt(ii)(phen)(edda)] was partially intercalated between C(3)/G(10) and G(4)/C(9) base pairs of ODN1 and ODN2 in the major grooves, whereas [Zn(II)(phen)(edda)] was bound specifically to the TATA region of ODN2 in the minor groove and to the terminal G(2)/C(11) base pair of ODN1 in the major groove. The preference for the TATA sequence over the AATT sequence in the binding of [Zn(phen)(edda)] was attributed to the wider minor groove width of the TATA sequence. The bindings of the complexes to ct-DNA were also studied by UV, CD, and fluorescence spectroscopy. Additionally, the antiproliferative property of [Pt(II)(phen)(edda)] towards MCF7 breast cancer cells and normal MCF10-A cells was compared with that of [Zn(II)(phen)(edda)].

  6. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    Energy Technology Data Exchange (ETDEWEB)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Reactive Transport; Stockmann, Madlen [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Surface Processes

    2017-06-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO{sub 4} by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  7. Effect of glutamic acid on copper sorption onto kaolinite. Batch experiments and surface complexation modeling

    International Nuclear Information System (INIS)

    Karimzadeh, Lotfallah; Barthen, Robert; Gruendig, Marion; Franke, Karsten; Lippmann-Pipke, Johanna; Stockmann, Madlen

    2017-01-01

    In this work, we study the mobility behavior of Cu(II) under conditions related to an alternative, neutrophile biohydrometallurgical Cu(II) leaching approach. Sorption of copper onto kaolinite influenced by glutamic acid (Glu) was investigated in the presence of 0.01 M NaClO_4 by means of binary and ternary batch adsorption measurements over a pH range of 4 to 9 and surface complexation modeling.

  8. Structural analysis of ternary actinyl(V/VI) sorption complexes on gibbsite. A combined quantum chemical and spectroscopic approach

    Energy Technology Data Exchange (ETDEWEB)

    Gueckel, Katharina

    2013-10-08

    For the safety assessment of high-level nuclear waste repositories, it is mandatory to know the transportation paths of contaminants, e.g. actinyl ions, in the geological barrier. The most attention needs to be focused on the transport in aquifers, because water contamination, depending on retention and migration processes of radionuclides in the geosphere, is of primary environmental concern. The migration behavior of actinides in ground water is mainly controlled by aquatic speciations and sorption processes at water-mineral interfaces. Hence, the investigation of complexspecies in aqueous solutions and at mineral surfaces becomes essential for the safety assessment in the near and far field of nuclear repositories. For deep ground repositories, clay and clay minerals are considered as possible host rocks, because they show a low permeability and are expected to have a high retention capacity towards actinyl ions. But the complexity of naturally occurring minerals in particular their surface often hampers the unequivocal interpretation of results obtained from sorption experiments. The use of model phases only showing one particular functional group at the surfaces with a well defined surface topology is an appropriate approach for the understanding of the basic sorption processes. Aluminum oxide and hydroxides are of special interest because they represent main components in clays and clay minerals. In particular, gibbsite is widely used as a model system because it represents not only the most common crystalline aluminum hydroxide but also a ubiquitous weathering product of alumosilicates. Furthermore, the elemental structural unit of gibbsite, that is the Al(OH)6 octahedron, occurs ubiquitously as part of the structure of common clay minerals like kaolinite. In the present study, the sorption processes of U(VI) and Np(V) on gibbsite were studied under consideration of the aqueous speciation.

  9. Crystal structures of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with substrate and inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Reddy, Manchi C.M.; Kuppan, Gokulan; Shetty, Nishant D.; Owen, Joshua L.; Ioerger, Thomas R.; Sacchettini, James C. (TAM)

    2009-12-01

    S-adenosylhomocysteine hydrolase (SAHH) is a ubiquitous enzyme that plays a central role in methylation-based processes by maintaining the intracellular balance between S-adenosylhomocysteine (SAH) and S-adenosylmethionine. We report the first prokaryotic crystal structure of SAHH, from Mycobacterium tuberculosis (Mtb), in complex with adenosine (ADO) and nicotinamide adenine dinucleotide. Structures of complexes with three inhibitors are also reported: 3{prime}-keto aristeromycin (ARI), 2-fluoroadenosine, and 3-deazaadenosine. The ARI complex is the first reported structure of SAHH complexed with this inhibitor, and confirms the oxidation of the 3{prime} hydroxyl to a planar keto group, consistent with its prediction as a mechanism-based inhibitor. We demonstrate the in vivo enzyme inhibition activity of the three inhibitors and also show that 2-fluoradenosine has bactericidal activity. While most of the residues lining the ADO-binding pocket are identical between Mtb and human SAHH, less is known about the binding mode of the homocysteine (HCY) appendage of the full substrate. We report the 2.0 {angstrom} resolution structure of the complex of SAHH cocrystallized with SAH. The most striking change in the structure is that binding of HCY forces a rotation of His363 around the backbone to flip out of contact with the 5{prime} hydroxyl of the ADO and opens access to a nearby channel that leads to the surface. This complex suggests that His363 acts as a switch that opens up to permit binding of substrate, then closes down after release of the cleaved HCY. Differences in the entrance to this access channel between human and Mtb SAHH are identified.

  10. Rate constants for a mechanism including intermediates in the interconversion of ternary complexes by horse liver alcohol dehydrogenase

    International Nuclear Information System (INIS)

    Sekhar, V.C.; Plapp, B.V.

    1990-01-01

    Transient kinetic data for partial reactions of alcohol dehydrogenase and simulations of progress curves have led to estimates of rate constants for the following mechanism, at pH 8.0 and 25 degrees C: E in equilibrium E-NAD+ in equilibrium *E-NAD+ in equilibrium E-NAD(+)-RCH2OH in equilibrium E-NAD+-RCH2O- in equilibrium *E-NADH-RCHO in equilibrium E-NADH-RCHO in equilibrium E-NADH in equilibrium E. Previous results show that the E-NAD+ complex isomerizes with a forward rate constant of 620 s-1. The enzyme-NAD(+)-alcohol complex has a pK value of 7.2 and loses a proton rapidly (greater than 1000 s-1). The transient oxidation of ethanol is 2-fold faster in D 2 O, and proton inventory results suggest that the transition state has a charge of -0.3 on the substrate oxygen. Rate constants for hydride ion transfer in the forward or reverse reactions were similar for short-chain aliphatic substrates (400-600 s-1). A small deuterium isotope effect for transient oxidation of longer chain alcohols is apparently due to the isomerization of the E-NAD+ complex. The transient reduction of aliphatic aldehydes showed no primary deuterium isotope effect; thus, an isomerization of the E-NADH-aldehyde complex is postulated, as isomerization of the E-NADH complex was too fast to be detected. The estimated microscopic rate constants show that the observed transient reactions are controlled by multiple steps

  11. 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.

  12. A neutron scattering study of the ternary complex EF-Tu.GTP-valyl-tRNAVal1A

    DEFF Research Database (Denmark)

    Österberg, R.; Elias, P.; Kjems, Jørgen

    1986-01-01

    The complex formation between elongation factor Tu (EF-Tu), GTP, and valyl-tRNAVal1A has been investigated in a hepes buffer of "pH" 7.4 and 0.2 M ionic strength using the small-angle neutron scattering method at concentrations of D2O where EF-Tu (42% D2O) and tRNA (71% D2O) are successively...

  13. The acid-labile subunit of the ternary insulin-like growth factor complex in cirrhosis: relation to liver dysfunction

    DEFF Research Database (Denmark)

    Møller, S; Juul, A; Becker, U

    2000-01-01

    BACKGROUND/AIMS: In the circulation, insulin-like growth factor-I (IGF-I) is bound in a trimeric complex of 150 kDa with IGF binding protein-3 (IGFBP-3) and the acid-labile subunit (ALS). Whereas circulating IGF-I and IGFBP-3 are reported to be low in patients with chronic liver failure, the leve...... with significant relations to liver dysfunction and other components of the IGF complex. A small hepatic extraction was found in controls, which suggests extrahepatic production of ALS. Future studies should focus on organ-specific removal of ALS.......BACKGROUND/AIMS: In the circulation, insulin-like growth factor-I (IGF-I) is bound in a trimeric complex of 150 kDa with IGF binding protein-3 (IGFBP-3) and the acid-labile subunit (ALS). Whereas circulating IGF-I and IGFBP-3 are reported to be low in patients with chronic liver failure, the level...... of ALS has not been described in relation to hepatic dysfunction. The aim of the present study was therefore to measure circulating and hepatic venous concentrations of ALS in relation to hepatic function and the IGF axis. METHODS: Twenty-five patients with cirrhosis (Child class A/B/C:5/10/10) and 30...

  14. Binary and ternary systems

    International Nuclear Information System (INIS)

    Petrov, D.A.

    1986-01-01

    Conditions for thermodynamical equilibrium in binary and ternary systems are considered. Main types of binary and ternary system phase diagrams are sequently constructed on the basis of general regularities on the character of transition from one equilibria to others. New statements on equilibrium line direction in the diagram triple points and their isothermal cross sections are developed. New represenations on equilibria in case of monovariant curve minimum and maximum on three-phase equilibrium formation in ternary system are introduced

  15. Effects of Chain Length and Degree of Unsaturation of Fatty Acids on Structure and in Vitro Digestibility of Starch-Protein-Fatty Acid Complexes.

    Science.gov (United States)

    Zheng, Mengge; Chao, Chen; Yu, Jinglin; Copeland, Les; Wang, Shuo; Wang, Shujun

    2018-02-28

    The effects of chain length and degree of unsaturation of fatty acids (FAs) on structure and in vitro digestibility of starch-protein-FA complexes were investigated in model systems. Studies with the rapid visco analyzer (RVA) showed that the formation of ternary complex resulted in higher viscosities than those of binary complex during the cooling and holding stages. The results of differential scanning calorimetry (DSC), Raman, and X-ray diffraction (XRD) showed that the structural differences for ternary complexes were much less than those for binary complexes. Starch-protein-FA complexes presented lower in vitro enzymatic digestibility compared with starch-FAs complexes. We conclude that shorter chain and lower unsaturation FAs favor the formation of ternary complexes but decrease the thermal stability of these complexes. FAs had a smaller effect on the ordered structures of ternary complexes than on those of binary complexes and little effect on enzymatic digestibility of both binary and ternary complexes.

  16. Ternary-fragmentation-driving potential energies of 252Cf

    Science.gov (United States)

    Karthikraj, C.; Ren, Zhongzhou

    2017-12-01

    Within the framework of a simple macroscopic model, the ternary-fragmentation-driving potential energies of 252Cf are studied. In this work, all possible ternary-fragment combinations of 252Cf are generated by the use of atomic mass evaluation-2016 (AME2016) data and these combinations are minimized by using a two-dimensional minimization approach. This minimization process can be done in two ways: (i) with respect to proton numbers (Z1, Z2, Z3) and (ii) with respect to neutron numbers (N1, N2, N3) of the ternary fragments. In this paper, the driving potential energies for the ternary breakup of 252Cf are presented for both the spherical and deformed as well as the proton-minimized and neutron-minimized ternary fragments. From the proton-minimized spherical ternary fragments, we have obtained different possible ternary configurations with a minimum driving potential, in particular, the experimental expectation of Sn + Ni + Ca ternary fragmentation. However, the neutron-minimized ternary fragments exhibit a driving potential minimum in the true-ternary-fission (TTF) region as well. Further, the Q -value energy systematics of the neutron-minimized ternary fragments show larger values for the TTF fragments. From this, we have concluded that the TTF region fragments with the least driving potential and high Q values have a strong possibility in the ternary fragmentation of 252Cf. Further, the role of ground-state deformations (β2, β3, β4, and β6) in the ternary breakup of 252Cf is also studied. The deformed ternary fragmentation, which involves Z3=12 -19 fragments, possesses the driving potential minimum due to the larger oblate deformations. We also found that the ground-state deformations, particularly β2, strongly influence the driving potential energies and play a major role in determining the most probable fragment combinations in the ternary breakup of 252Cf.

  17. Mispairs with Watson-Crick base-pair geometry observed in ternary complexes of an RB69 DNA polymerase variant.

    Science.gov (United States)

    Xia, Shuangluo; Konigsberg, William H

    2014-04-01

    Recent structures of DNA polymerase complexes with dGMPCPP/dT and dCTP/dA mispairs at the insertion site have shown that they adopt Watson-Crick geometry in the presence of Mn(2+) indicating that the tautomeric or ionization state of the base has changed. To see whether the tautomeric or ionization state of base-pair could be affected by its microenvironment, we determined 10 structures of an RB69 DNA polymerase quadruple mutant with dG/dT or dT/dG mispairs at position n-1 to n-5 of the Primer/Template duplex. Different shapes of the mispairs, including Watson-Crick geometry, have been observed, strongly suggesting that the local environment of base-pairs plays an important role in their tautomeric or ionization states. © 2014 The Protein Society.

  18. Inclusion complexes of cefuroxime axetil with β-cyclodextrin: Physicochemical characterization, molecular modeling and effect of l-arginine on complexation

    Directory of Open Access Journals (Sweden)

    Sarika Sapte

    2016-10-01

    Full Text Available The inclusion complexes of poorly water-soluble cephalosporin, cefuroxime axetil (CFA, were prepared with β-cyclodextrin (βCD with or without addition of l-arginine (ARG to improve its physicochemical properties. We also investigated the effect of ARG on complexation efficiency (CE of βCD towards CFA in an aqueous medium through phase solubility behaviour according to Higuchi and Connors. Although phase solubility studies showed AL (linear type of solubility curve in presence and absence of ARG, the CE and association constant (Ks of βCD towards CFA were significantly promoted in presence of ARG, justifying its use as a ternary component. The solid systems of CFA with βCD were obtained by spray drying technique with or without incorporation of ARG and characterized by differential scanning calorimetry (DSC, X-ray powder diffractometry (XRPD, scanning electron microscopy (SEM, and saturation solubility and dissolution studies. The molecular modeling studies provided a better insight into geometry and inclusion mode of CFA inside βCD cavity. The solubility and dissolution rate of CFA were significantly improved upon complexation with βCD as compared to CFA alone. However, ternary system incorporated with ARG performed better than binary system in physicochemical evaluation. In conclusion, ARG could be exploited as a ternary component to improve the physicochemical properties of CFA via βCD complexation.

  19. The acid-labile subunit of human ternary insulin-like growth factor binding protein complex in serum

    DEFF Research Database (Denmark)

    Juul, A; Møller, S; Mosfeldt-Laursen, E

    1998-01-01

    Circulating insulin-like growth factor-I (IGF-I) is predominantly bound in the trimeric complex comprised of IGF binding protein-3 (IGFBP-3) and acid-labile subunit (ALS). Circulating concentrations of IGF-I, IGFBP-3 and ALS are believed to reflect the GH secretory status, but the clinical use...... of ALS determination is not known. We therefore, determined the: 1) hepatosplanchnic release of ALS by liver vein catheterization (n=30); 2) 24-h diurnal variation of ALS (n=8); 3) normal age-related ranges of circulating ALS (n=1158); 4) diagnostic value of ALS in 108 patients with childhood-onset GH...... in adults; and 4) ALS levels were below -2 SD in 57 of 79 GHD patients (sensitivity 72%) and above 2 SD in 22 of 29 patients with normal GH response (specificity 76%), which was similar, compared with the diagnostic utility of IGF-I and IGFBP-3. Finally, our findings indicate that hepatic ALS production...

  20. All-optical symmetric ternary logic gate

    Science.gov (United States)

    Chattopadhyay, Tanay

    2010-09-01

    Symmetric ternary number (radix=3) has three logical states (1¯, 0, 1). It is very much useful in carry free arithmetical operation. Beside this, the logical operation using this type of number system is also effective in high speed computation and communication in multi-valued logic. In this literature all-optical circuits for three basic symmetrical ternary logical operations (inversion, MIN and MAX) are proposed and described. Numerical simulation verifies the theoretical model. In this present scheme the different ternary logical states are represented by different polarized state of light. Terahertz optical asymmetric demultiplexer (TOAD) based interferometric switch has been used categorically in this manuscript.

  1. 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...

  2. Administration of the optimized β-Lapachone-poloxamer-cyclodextrin ternary system induces apoptosis, DNA damage and reduces tumor growth in a human breast adenocarcinoma xenograft mouse model.

    Science.gov (United States)

    Seoane, Samuel; Díaz-Rodríguez, Patricia; Sendon-Lago, Juan; Gallego, Rosalia; Pérez-Fernández, Román; Landin, Mariana

    2013-08-01

    β-Lapachone (β-Lap) is a 1,2-orthonaphthoquinone that selectively induces cell death in human cancer cells through NAD(P)H:quinone oxidoreductase-1 (NQO1). NQO1 is overexpressed in a variety of tumors, as compared to normal adjacent tissue. However, the low solubility and non-specific distribution of β-Lap limit its suitability for clinical assays. We formulated β-Lap in an optimal random methylated-β-cyclodextrin/poloxamer 407 mixture (i.e., β-Lap ternary system) and, using human breast adenocarcinoma MCF-7 cells and immunodeficient mice, performed in vitro and in vivo evaluation of its anti-tumor effects on proliferation, cell cycle, apoptosis, DNA damage, and tumor growth. This ternary system is fluid at room temperature, gels over 29 °C, and provides a significant amount of drug, thus facilitating intratumoral delivery, in situ gelation, and the formation of a depot for time-release. Administration of β-Lap ternary system to MCF-7 cells induces an increase in apoptosis and DNA damage, while producing no changes in cell cycle. Moreover, in a mouse xenograft tumor model, intratumoral injection of the system significantly reduces tumor volume, while increasing apoptosis and DNA damage without visible toxicity to liver or kidney. These anti-tumoral effects and lack of visible toxicity make this system a promising new therapeutic agent for breast cancer treatment. Copyright © 2013 Elsevier B.V. All rights reserved.

  3. Excess molar volume, viscosity, and refractive index study for the ternary mixture {2-methyl-2-butanol (1) + tetrahydrofuran (2) + propylamine (3)} at different temperatures. Application of the ERAS-model and Peng-Robinson-Stryjek-Vera equation of state

    International Nuclear Information System (INIS)

    Fattahi, M.; Iloukhani, H.

    2010-01-01

    Densities, viscosities, and refractive indices of the ternary mixture consist of {2-methyl-2-butanol (1) + tetrahydrofuran (THF) (2) + propylamine (3)} at a temperature of 298.15 K and related binary mixtures were measured at temperatures of (288.15, 298.15, and 308.15) K at ambient pressure. Data were used to calculate the excess molar volumes and the deviations of the viscosity and refractive index. The Redlich-Kister and the Cibulka equations were used for correlating binary and ternary properties, respectively. The ERAS-model has been applied for describing the binary and ternary excess molar volumes and also Peng-Robinson-Stryjek-Vera (PRSV) equation of state (EOS) has been used to predict the binary and ternary excess molar volumes and viscosities.

  4. 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.

  5. 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.

  6. Ternary networks reliability and Monte Carlo

    CERN Document Server

    Gertsbakh, Ilya; Vaisman, Radislav

    2014-01-01

    Ternary means “based on three”. This book deals with reliability investigations of  networks whose components subject to failures can be in three states –up, down and middle (mid), contrary to traditionally considered networks  having only binary (up/down) components. Extending binary case to ternary allows to consider more realistic and flexible models for communication, flow and supply networks.

  7. 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.

  8. Liquid demixing and microstructure formation in ternary Al-Sn-Cu alloys

    Energy Technology Data Exchange (ETDEWEB)

    Mirkovic, D.; Groebner, J. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Strasse 42, D-38678 Clausthal-Zellerfeld (Germany); Schmid-Fetzer, R. [Clausthal University of Technology, Institute of Metallurgy, Robert-Koch-Strasse 42, D-38678 Clausthal-Zellerfeld (Germany)], E-mail: schmid-fetzer@tu-clausthal.de

    2008-07-25

    The complex features of the Al-Sn-Cu phase diagram, dominated by ternary liquid demixing, are revealed by a combination of thermodynamic modeling and experimental studies. Nine ternary alloys were selected to cover all essential features involving the liquidus surface and the invariant solidification reactions. These were analyzed by differential thermal analysis as well as microstructural and local chemical analysis of solidified microstructures. Three different monotectic invariant reactions occur in this system. Small changes in alloy composition may produce distinctly different microstructures with primary crystallization and secondary demixing or vice versa.

  9. Experimental study and thermodynamic modelling of the B-Fe-Mn ternary system

    Czech Academy of Sciences Publication Activity Database

    Repovský, P.; Homolová, V.; Čiripová, L.; Kroupa, Aleš; Zemanová, Adéla

    2016-01-01

    Roč. 55, DEC (2016), s. 252-259 ISSN 0364-5916 R&D Projects: GA ČR GA14-15576S Institutional support: RVO:68081723 Keywords : thermodynamic modelling * phase diagram * borides Subject RIV: BJ - Thermodynamic s Impact factor: 1.600, year: 2016

  10. Experimental investigation and thermodynamic modeling of the Ni-Al-Ru ternary system

    International Nuclear Information System (INIS)

    Zhu, J.; Zhang, C.; Cao, W.; Yang, Y.; Zhang, F.; Chen, S.; Morgan, D.; Chang, Y.A.

    2009-01-01

    In this study, a thermodynamic description of the Ni-Al-Ru system was obtained in terms of experimental phase equilibrium data as well as first-principles-calculated energetics. The calculated isotherms and liquidus projection using this description are in accord with the experimental data obtained in the present study as well as those previously reported in the literature, and the model-calculated enthalpies of formation agree with subsequent first-principles-calculated values. During the thermodynamic modeling of the Ni-Al-Ru system, we encountered great challenges initially to account for one of the experimentally determined isotherms reported in the literature. To reconcile these discrepancies, additional experiments were carried out and the results obtained supported the phase equilibrium data reported in the literature. The model-calculated enthalpies agree with subsequent first-principles-calculated values. The approach adopted in this study using phase equilibrium data of Ni-Al-Ru and the descriptions of Ni-Al and Ni-Ru to identify errors in the enthalpy of AlRu could be a general tool that could be used for other systems

  11. Properties of the manganese(II) binding site in ternary complexes of Mnter dot ADP and Mnter dot ATP with chloroplast coupling factor 1: Magnetic field dependence of solvent sup 1 H and sup 2 H NMR relaxation rates

    Energy Technology Data Exchange (ETDEWEB)

    Haddy, A.E.; Frasch, W.D.; Sharp, R.R. (Univ. of Michigan, Ann Arbor (USA))

    1989-05-02

    The influence of the binding of ADP and ATP on the high-affinity Mn(II) binding site of chloroplast coupling factor 1 (CF{sub 1}) was studied by analysis of field-dependent solvent proton and deuteron spin-lattice relaxation data. In order to characterize metal-nucleotide complexes of CF{sub 1} under conditions similar to those of the NMR experiments, the enzyme was analyzed for bound nucleotides and Mn(II) after incubation with AdN and MnCl{sub 2} and removal of labile ligands by extensive gel filtration chromatography. In the field-dependent NMR experiments, the Mn(II) binding site of CF{sub 1} was studied for three mole ratios of added Mn(II) to CF{sub 1}, 0.5, 1.0, and 1.5, in the presence of an excess of either ADP or ATP. The results were extrapolated to zero Mn(II) concentration to characterize the environment of the first Mn(II) binding site of Cf{sub 1}. In the presence of both adenine nucleotides, pronounced changes in the Mn(II) environment relative to that in Mn(II)-CF{sub 1} were evident; the local relaxation rate maxima were more pronounced and shifted to higher field strengths, and the relaxation rate per bound Mn(II) increased at all field strengths. Analysis of the data revealed that the number of exchangeable water molecules liganded to bound Mn(II) increased from one in the binary Mn(II)-CF{sub 1} complex to three and two in the ternary Mn(II)-ADP-CF{sub 1} and Mn(II)-ATP-CF{sub 1} complexes, respectively; these results suggest that a water ligand to bound Mn(II) in the Mn(II)-ADP-CF{sub 1} complex is replaced by the {gamma}-phosphate of ATP in the Mn(II)-ATP-CF{sub 1} complex. A binding model is presented to account for these observations.

  12. Ternary chalcopyrite semiconductors

    CERN Document Server

    Shay, J L; Pamplin, B R

    2013-01-01

    Ternary Chalcopyrite Semiconductors: Growth, Electronic Properties, and Applications covers the developments of work in the I-III-VI2 and II-IV-V2 ternary chalcopyrite compounds. This book is composed of eight chapters that focus on the crystal growth, characterization, and applications of these compounds to optical communications systems. After briefly dealing with the status of ternary chalcopyrite compounds, this book goes on describing the crystal growth of II-IV-V2 and I-III-VI2 single crystals. Chapters 3 and 4 examine the energy band structure of these semiconductor compounds, illustrat

  13. Fusel Alcohols Regulate Translation Initiation by Inhibiting eIF2B to Reduce Ternary Complex in a Mechanism That May Involve Altering the Integrity and Dynamics of the eIF2B Body

    Science.gov (United States)

    Taylor, Eleanor J.; Campbell, Susan G.; Griffiths, Christian D.; Reid, Peter J.; Slaven, John W.; Harrison, Richard J.; Sims, Paul F.G.; Pavitt, Graham D.; Delneri, Daniela

    2010-01-01

    Recycling of eIF2-GDP to the GTP-bound form constitutes a core essential, regulated step in eukaryotic translation. This reaction is mediated by eIF2B, a heteropentameric factor with important links to human disease. eIF2 in the GTP-bound form binds to methionyl initiator tRNA to form a ternary complex, and the levels of this ternary complex can be a critical determinant of the rate of protein synthesis. Here we show that eIF2B serves as the target for translation inhibition by various fusel alcohols in yeast. Fusel alcohols are endpoint metabolites from amino acid catabolism, which signal nitrogen scarcity. We show that the inhibition of eIF2B leads to reduced ternary complex levels and that different eIF2B subunit mutants alter fusel alcohol sensitivity. A DNA tiling array strategy was developed that overcame difficulties in the identification of these mutants where the phenotypic distinctions were too subtle for classical complementation cloning. Fusel alcohols also lead to eIF2α dephosphorylation in a Sit4p-dependent manner. In yeast, eIF2B occupies a large cytoplasmic body where guanine nucleotide exchange on eIF2 can occur and be regulated. Fusel alcohols impact on both the movement and dynamics of this 2B body. Overall, these results confirm that the guanine nucleotide exchange factor, eIF2B, is targeted by fusel alcohols. Moreover, they highlight a potential connection between the movement or integrity of the 2B body and eIF2B regulation. PMID:20444979

  14. Stability of Naturally Relevant Ternary Phases in the Cu–Sn–S system in Contact with an Aqueous Solution

    Directory of Open Access Journals (Sweden)

    Andrea Giaccherini

    2016-07-01

    Full Text Available A relevant research effort is devoted to the synthesis and characterization of phases belonging to the ternary system Cu–Sn–S, mainly for their possible applications in semiconductor technology. Among all ternary phases, kuramite, Cu3SnS4, mohite, Cu2SnS3, and Cu4Sn7S16 have attracted the highest interest. Numerous studies were carried out claiming for the description of new phases in the ternary compositional field. In this study, we revise the existing literature on this ternary system, with a special focus on the phases stable in a temperature range at 25 °C. The only two ternary phases observed in nature are mohite and kuramite. Their occurrence is described as very rare. A numerical modelling of the stable solid phases in contact with a water solution was underwent to define stability relationships of the relevant phases of the system. The numerical modelling of the Eh-pH diagrams was carried out through the phreeqc software with the lnll.dat thermodynamic database. Owing to the complexity of this task, the subsystems Cu–O–H, Sn–O–H, Cu–S–O–H and Sn–S–O–H were firstly considered. The first Pourbaix diagram for the two naturally relevant ternary phases is then proposed.

  15. 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

  16. Modeling of H- surface conversion sources; binary (H-Ba) and ternary (H-Cs/W) converter arrangements

    International Nuclear Information System (INIS)

    van Os, C.F.A.; Kunkel, W.B.; Leguijt, C.; Los, J.

    1991-01-01

    The production process for the formation of H - ions in a surface conversion source is sputtering of hydrogen atoms from the converter surface layers by incident positive ions, followed by electron attachment via resonant charge exchange with the converter surface. The sputtering process is in direct relation to the converter surface composition. New experimental data led us to identify two different classes of converters: metallic converters, like solid barium(binary) and adlayer converters, like cesium on tungsten (ternary). For a binary converter the hydrogen in the surface layers is directly sputtered by the incoming ions. Consequently, the negative ion yield scales with the hydrogen concentration in the surface layers. In the cesium/tungsten system (ternary) the hydrogen at the surface is believed to be sandwiched between the cesium adlayer and the tungsten surface. Hence, the negative ion yield scales with the sputter coefficient of hydrogen on adsorbed cesium. This is experimentally confirmed

  17. In situ spectroscopic evidence for neptunium(V)-carbonate inner-sphere and outer-sphere ternary surface complexes on hematite surfaces.

    Science.gov (United States)

    Arai, Yuji; Moran, P B; Honeyman, B D; Davis, J A

    2007-06-01

    Np(V) surface speciation on hematite surfaces at pH 7-9 under pC2 = 10(-3.45) atm was investigated using X-ray absorption spectroscopy (XAS). In situ XAS analyses suggest that bis-carbonato inner-sphere and tris-carbonato outer-sphere ternary surface species coexist at the hematite-water interface at pH 7-8.8, and the fraction of outer-sphere species gradually increases from 27 to 54% with increasing pH from 7 to 8.8. The results suggest that the heretofore unknown Np(V)-carbonato ternary surface species may be important in predicting the fate and transport of Np(V) in the subsurface environment down gradient of high-level nuclear waste respositories.

  18. Formation of ternary CaUO2(CO3)3(2-) and Ca2UO2(CO3)3(aq) complexes under neutral to weakly alkaline conditions.

    Science.gov (United States)

    Lee, Jun-Yeop; Yun, Jong-Il

    2013-07-21

    The chemical behavior of ternary Ca-UO2-CO3 complexes was investigated by using time-resolved laser fluorescence spectroscopy (TRLFS) in combination with EDTA complexation at pH 7-9. A novel TRLFS revealed two distinct fluorescence lifetimes of 12.7 ± 0.2 ns and 29.2 ± 0.4 ns for uranyl complexes which were formed increasingly dependent upon the calcium ion concentration, even though nearly indistinguishable fluorescence peak shapes and positions were measured for both Ca-UO2-CO3 complexes. For identifying the stoichiometric number of complexed calcium ions, slope analysis in terms of relative fluorescence intensity versus calcium concentration was employed in a combination with the complexation reaction of CaEDTA(2-) by adding EDTA. The formation of CaUO2(CO3)3(2-) and Ca2UO2(CO3)3(aq) was identified under given conditions and their formation constants were determined at I = 0.1 M Na/HClO4 medium, and extrapolated to infinitely dilute solution using specific ion interaction theory (SIT). As a result, the formation constants for CaUO2(CO3)3(2-) and Ca2UO2(CO3)3(aq) were found to be log β113(0) = 27.27 ± 0.14 and log β213(0) = 29.81 ± 0.19, respectively, providing that the ternary Ca-UO2-CO3 complexes were predominant uranium(vi) species at neutral to weakly alkaline pH in the presence of Ca(2+) and CO3(2-) ions.

  19. Fusibility diagram of ternary system with incongruently melting double compound

    International Nuclear Information System (INIS)

    Lutsyk, V.I.; Vorob'eva, V.P.; Sumkina, O.G.

    1989-01-01

    Temperature calculation and properties of ternary eutectics and concentration coordinates of ternary peritectics accoriding to the linear model of initial crystallization surfaces as an element of the expert system for simulating fusibility diagrams of ternary systems is considered. It is shown that the calculated and experimental data on coordinates of ternary nonvariant points in the systems NaCl-PbCl 2 -CdCl 2 , PbCl 2 -CaCl 2 -UCl 4 , CaF 2 -NaF-CsF and UCl 3 -CaCl 2 -ThCl 4 are in good agreement

  20. Factors affecting nucleolytic efficiency of some ternary metal complexes with DNA binding and recognition domains. Crystal and molecular structure of Zn(phen)(edda).

    Science.gov (United States)

    Seng, Hoi-Ling; Ong, Han-Kiat Alan; Rahman, Raja Noor Zaliha Raja Abd; Yamin, Bohari M; Tiekink, Edward R T; Tan, Kong Wai; Maah, Mohd Jamil; Caracelli, Ignez; Ng, Chew Hee

    2008-11-01

    The binding selectivity of the M(phen)(edda) (M=Cu, Co, Ni, Zn; phen=1,10-phenanthroline, edda=ethylenediaminediacetic acid) complexes towards ds(CG)(6), ds(AT)(6) and ds(CGCGAATTCGCG) B-form oligonucleotide duplexes were studied by CD spectroscopy and molecular modeling. The binding mode is intercalation and there is selectivity towards AT-sequence and stacking preference for A/A parallel or diagonal adjacent base steps in their intercalation. The nucleolytic properties of these complexes were investigated and the factors affecting the extent of cleavage were determined to be: concentration of complex, the nature of metal(II) ion, type of buffer, pH of buffer, incubation time, incubation temperature, and the presence of hydrogen peroxide or ascorbic acid as exogenous reagents. The fluorescence property of these complexes and its origin were also investigated. The crystal structure of the Zn(phen)(edda) complex is reported in which the zinc atom displays a distorted trans-N(4)O(2) octahedral geometry; the crystal packing features double layers of complex molecules held together by extensive hydrogen bonding that inter-digitate with adjacent double layers via pi...pi interactions between 1,10-phenanthroline residues. The structure is compared with that of the recently described copper(II) analogue and, with the latter, included in molecular modeling.

  1. TernaryNet: faster deep model inference without GPUs for medical 3D segmentation using sparse and binary convolutions.

    Science.gov (United States)

    Heinrich, Mattias P; Blendowski, Max; Oktay, Ozan

    2018-05-30

    Deep convolutional neural networks (DCNN) are currently ubiquitous in medical imaging. While their versatility and high-quality results for common image analysis tasks including segmentation, localisation and prediction is astonishing, the large representational power comes at the cost of highly demanding computational effort. This limits their practical applications for image-guided interventions and diagnostic (point-of-care) support using mobile devices without graphics processing units (GPU). We propose a new scheme that approximates both trainable weights and neural activations in deep networks by ternary values and tackles the open question of backpropagation when dealing with non-differentiable functions. Our solution enables the removal of the expensive floating-point matrix multiplications throughout any convolutional neural network and replaces them by energy- and time-preserving binary operators and population counts. We evaluate our approach for the segmentation of the pancreas in CT. Here, our ternary approximation within a fully convolutional network leads to more than 90% memory reductions and high accuracy (without any post-processing) with a Dice overlap of 71.0% that comes close to the one obtained when using networks with high-precision weights and activations. We further provide a concept for sub-second inference without GPUs and demonstrate significant improvements in comparison with binary quantisation and without our proposed ternary hyperbolic tangent continuation. We present a key enabling technique for highly efficient DCNN inference without GPUs that will help to bring the advances of deep learning to practical clinical applications. It has also great promise for improving accuracies in large-scale medical data retrieval.

  2. 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...

  3. Crystallization features of ternary reversible reciprocal systems

    International Nuclear Information System (INIS)

    Tomashik, V.N.; Shcherbak, L.P.; Fejchuk, P.I.; Grytsiv, V.I.

    2006-01-01

    Some features of the primary crystallization of phases in ternary reversible reciprocal system are considered and discussed. The diagonal join CdTe-GeSe of the CdTe + GeSe = CdSe + GeTe ternary reciprocal system is studied to show that the features in primary and secondary heating and cooling curves in such systems under fully equilibrium conditions are not reproduced upon consecutive heating and cooling sessions, because of the existence of different amounts of the reagents and the reaction products in the mixture; the temperatures of each transformation lie in a range. Those who experimentally investigate other ternary and more complex reversible reciprocal systems should take this fact into account [ru

  4. Different approaches in Partial Least Squares and Artificial Neural Network models applied for the analysis of a ternary mixture of Amlodipine, Valsartan and Hydrochlorothiazide

    Science.gov (United States)

    Darwish, Hany W.; Hassan, Said A.; Salem, Maissa Y.; El-Zeany, Badr A.

    2014-03-01

    Different chemometric models were applied for the quantitative analysis of Amlodipine (AML), Valsartan (VAL) and Hydrochlorothiazide (HCT) in ternary mixture, namely, Partial Least Squares (PLS) as traditional chemometric model and Artificial Neural Networks (ANN) as advanced model. PLS and ANN were applied with and without variable selection procedure (Genetic Algorithm GA) and data compression procedure (Principal Component Analysis PCA). The chemometric methods applied are PLS-1, GA-PLS, ANN, GA-ANN and PCA-ANN. The methods were used for the quantitative analysis of the drugs in raw materials and pharmaceutical dosage form via handling the UV spectral data. A 3-factor 5-level experimental design was established resulting in 25 mixtures containing different ratios of the drugs. Fifteen mixtures were used as a calibration set and the other ten mixtures were used as validation set to validate the prediction ability of the suggested methods. The validity of the proposed methods was assessed using the standard addition technique.

  5. Determination and modeling of binary and ternary solid-liquid phase equilibrium for the systems formed by 1,8-dinitronaphthalene and 1,5-dinitronaphthalene and N-methyl-2-pyrrolidone

    International Nuclear Information System (INIS)

    Xie, Yong; Du, Cunbin; Cong, Yang; Wang, Jian; Han, Shuo; Zhao, Hongkun

    2016-01-01

    Highlights: • SLE formed by 1,5 and/or 1,8-dinitronaphthalene and NMP was determined. • The binary and ternary phase diagrams were constructed. • The phase diagrams were correlated and calculated using thermodynamic models. - Abstract: The solubility of 1,8-dinitronaphthalene and 1,5-dinitronaphthalene in N-methyl-2-pyrrolidone at (293.15–343.15) K and the mutual solubility of the ternary 1,5-dinitronaphthalene + 1,8-dinitronaphthalene + N-methyl-2-pyrrolidone mixture at (313.15, 328.15 and 343.15) K were determined experimentally using the isothermal saturation method under atmospheric pressure (101.2 kPa). The solubility of 1,8-dinitronaphthalene in N-methyl-2-pyrrolidone is larger than that of 1,5-dinitronaphthalene. Three isothermal ternary phase diagrams were built according to the measured mutual solubility data. In each ternary phase diagram, there were one co-saturated point, two boundary curves, and three crystalline regions. Two pure solids (pure 1,8-dinitronaphthalene and pure 1,5-dinitronaphthalene) were formed in the ternary system at a given temperature, which were identified by Schreinemaker’s method of wet residue and powder X-ray diffraction (PXRD) pattern. The crystallization region of 1,8-dinitronaphthalene was smaller than that of 1,5-dinitronaphthalene at each temperature. The modified Apelblat equation, λh equation, NRTL model and Wilson model were used to correlate the solubility of 1,8-dinitronaphthalene and 1,5-dinitronaphthalene in N-methyl-2-pyrrolidone; and the NRTL and Wilson models were employed to correlate and calculate the mutual solubility for the ternary 1,5-dinitronaphthalene + 1,8-dinitronaphthalene + N-methyl-2-pyrrolidone system. The largest value of root-mean-square deviation (RMSD) was 20.34 × 10 −4 for the binary systems; and 7.38 × 10 −3 for ternary system. The calculated results via these models are all acceptable for the binary and ternary solid-liquid phase equilibrium.

  6. Alternative solution model for the ternary carbonate system CaCO3 - MgCO3 - FeCO3 - II. Calibration of a combined ordering model and mixing model

    Science.gov (United States)

    McSwiggen, P.L.

    1993-01-01

    Earlier attempts at solution models for the ternary carbonate system have been unable to adequately accommodate the cation ordering which occurs in some of the carbonate phases. The carbonate solution model of this study combines a Margules type of interaction model with a Bragg-Williams type of ordering model. The ordering model determines the equilibrium state of order for a crystal, from which the cation distribution within the lattice can be obtained. The interaction model addresses the effect that mixing different cation species within a given cation layer has on the total free energy of the system. An ordering model was derived, based on the Bragg-Williams approach; it is applicable to ternary systems involving three cations substituting on two sites, and contains three ordering energy parameters (WCaMg, WCaFe, and WCaMgFe). The solution model of this study involves six Margules-type interaction parameters (W12, W21, W13, W31, W23, and W32). Values for the two sets of energy parameters were calculated from experimental data and from compositional relationships in natural assemblages. ?? 1993 Springer-Verlag.

  7. Ternary fission induced by polarized neutrons

    Directory of Open Access Journals (Sweden)

    Gönnenwein Friedrich

    2013-12-01

    Full Text Available Ternary fission of (e,e U- and Pu- isotopes induced by cold polarized neutrons discloses some new facets of the process. In the so-called ROT effect shifts in the angular distributions of ternary particles relative to the fission fragments show up. In the so-called TRI effect an asymmetry in the emission of ternary particles relative to a plane formed by the fragment momentum and the spin of the neutron appear. The two effects are shown to be linked to the components of angular momentum perpendicular and parallel to the fission axis at the saddle point of fission. Based on theoretical models the spectroscopic properties of the collective transitional states at the saddle point are inferred from experiment.

  8. Determination and thermodynamic modeling of solid–liquid phase equilibrium for 3,5-dichloroaniline in pure solvents and ternary 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene system

    International Nuclear Information System (INIS)

    Li, Rongrong; Du, Cunbin; Meng, Long; Han, Shuo; Wang, Jian; Zhao, Hongkun

    2016-01-01

    Highlights: • Solubility of 3,5-dichloroaniline in seven organic solvents were determined. • Solid–liquid phase equilibrium for ternary system was measured. • The binary and ternary phase diagrams were constructed. • The phase diagrams were correlated with thermodynamic models. - Abstract: The solid–liquid phase equilibrium data for 3,5-dichloroaniline in n-propanol, isopropanol, n-butanol, isobutanol, toluene, ethyl acetate and acetone at (283.15 to 308.15) K were determined experimentally by gas chromatography under 101.3 kPa. The solubility of 3,5-dichloroaniline in these solvents decreased according to the following order: ethyl acetate > (acetone, toluene) for the solvents of ethyl acetate, acetone, and toluene; and for the other solvents, (isopropanol, n-butanol) > n-propanol > isobutanol. According to the solubility of 3,5-dichloroaniline in pure solvents, the solid–liquid phase equilibrium for the ternary mixture of 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene were measured by using an isothermal saturation method at three temperatures of 283.15, 293.15, and 303.15 K under 101.3 kPa, and the corresponding isothermal phase diagrams were constructed. Two pure solids were formed in the ternary system at a fixed temperature, which were pure 3,5-dichloroaniline and pure 1,3,5-trichlorobenzene and were identified by Schreinemakers’ method of wet residue. The temperature dependence of 3,5-dichloroaniline solubility in pure solvents was correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model; and the ternary solid–liquid phase equilibrium of 3,5-dichloroaniline + 1,3,5-trichlorobenzene + toluene were described by the Wilson model and NRTL model. Results showed that calculated solubility values with these models agreed well with the experimental ones for the studied binary and ternary systems. The solid–liquid equilibrium and the thermodynamic models for the binary and ternary systems can offer the

  9. Formation, stability and structural characterization of ternary MgUO{sub 2}(CO{sub 3}){sub 3}{sup 2-} and Mg{sub 2}UO{sub 2}(CO{sub 3}){sub 3}(aq) complexes

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Jun-Yeop; Yun, Jong-Il [KAIST, Daejeon (Korea, Republic of). Dept. of Nuclear and Quantum Engineering; Vespa, Marika; Gaona, Xavier; Dardenne, Kathy; Rothe, Joerg; Rabung, Thomas; Altmaier, Marcus [Karlsruhe Institute of Technology, Karlsruhe (Germany). Inst. for Nuclear Waste Disposal

    2017-06-01

    The formation of ternary Mg-UO{sub 2}-CO{sub 3} complexes under weakly alkaline pH conditions was investigated by time-resolved laser fluorescence spectroscopy (TRLFS) and extended X-ray absorption fine structure (EXAFS) and compared to Ca-UO{sub 2}-CO{sub 3} complexes. The presence of two different Mg-UO{sub 2}-C{sub 3} complexes was identified by means of two distinct fluorescence lifetimes of 17±2 ns and 51±2 ns derived from the multi-exponential decay of the fluorescence signal. Slope analysis in terms of fluorescence intensity coupled with fluorescence intensity factor as a function of log [Mg(II)] was conducted for the identification of the Mg-UO{sub 2}-CO{sub 3} complexes forming. For the first time, the formation of both MgUO{sub 2}(CO{sub 3}){sub 3}{sup 2-} and Mg{sub 2}UO{sub 2}(CO{sub 3}){sub 3}(aq) species was confirmed and the corresponding equilibrium constants were determined as log β {sub 113}=25.8±0.3 and β {sub 213}=27.1±0.6, respectively. Complementarily, fundamental structural information for both Ca-UO{sub 2}-CO{sub 3} and Mg-UO{sub 2}-CO{sub 3} complexes was gained by extended EXAFS revealing very similar structures between these two species, except for the clearly shorter U-Mg distance (3.83 Aa) compared with U-Ca distance (4.15 Aa). These results confirmed the inner-sphere character of the Ca/Mg-UO{sub 2}-CO{sub 3} complexes. The formation constants determined for MgUO{sub 2}(CO{sub 3}){sub 3}{sup 2-} and Mg{sub 2}UO{sub 2}(CO{sub 3}){sub 3}(aq) species indicate that ternary Mg-UO{sub 2}-CO{sub 3} complexes contribute to the relevant uranium species in carbonate saturated solutions under neutral to weakly alkaline pH conditions in the presence of Mg(II) ions, which will induce notable influences on the U(VI) chemical species under seawater conditions.

  10. Cross-talk between Integrin α6β4 and Insulin-like Growth Factor-1 Receptor (IGF1R) through Direct α6β4 Binding to IGF1 and Subsequent α6β4-IGF1-IGF1R Ternary Complex Formation in Anchorage-independent Conditions*

    OpenAIRE

    Fujita, Masaaki; Ieguchi, Katsuaki; Davari, Parastoo; Yamaji, Satoshi; Taniguchi, Yukimasa; Sekiguchi, Kiyotoshi; Takada, Yoko K.; Takada, Yoshikazu

    2012-01-01

    Background: Integrin αvβ3-extracellular matrix interaction and/or αvβ3 binding to insulin-like growth factor-1 (IGF1; and integrin-IGF1-IGF1 receptor ternary complex formation) is critical for IGF signaling.

  11. Crystal structures of palladium(II) ternary complexes of 5-x-2-aminobenzoic acid with 1,10-phenanthroline and their interaction with calf thymus DNA (where X=Cl, Br and I).

    Science.gov (United States)

    Wang, Yue; Okabe, Nobuo; Odoko, Mamiko

    2005-10-01

    The crystal structures of a series of three palladium(II) ternary complexes of 5-halogeno-2-aminobenzoic acid (5-X-AB, where X=Cl, Br and I) with 1,10-phenanthroline [Pd(5-Cl-AB)(phen)] (1), [Pd(5-Br-AB)(phen)] (2) and [Pd(5-I-AB)(phen)] (3) have been determined, and their coordination geometries and the crystal architecture characterized. All of the complexes are an isostructure in which each Pd(II) atom has basically similar square planar coordination geometry. The substitute halogen group at 5-position of AB plays an important role in producing the coordination bonds of the carboxylate and amino groups in which the carboxylate O atom and the amino N atom act as the negative monodentate ligand atoms. The coordination bond distances of O-Pd increase in the order 1<2<3, while those of N-Pd decrease in the same order. The binding of the complexes to the calf thymus DNA has also been studied by the fluorescence method. Each of the complexes shows high binding propensity to DNA which can be reflected as the relative order 1<2<3.

  12. Ternary complexes of Zn(II) and Cu(II) with 1-((2-hydroxynaphthalen-1-yl)methylene)-4-phenylthiosemicarbazide in the presence of heterocyclic bases as auxiliary ligands: Synthesis, spectroscopic and structural characterization and antibacterial activity

    Science.gov (United States)

    Azarkish, Mohammad; Akbari, Alireza; Sedaghat, Tahereh; Simpson, Jim

    2018-03-01

    The new ternary complexes, ZnLL‧ [L = 1-((2-hydroxynaphthalen-1-yl)methylene)-4-phenylthiosemicarbazide and L‧ = imidazole (1), 2, 2‧-bipyridine (2) and 2-methyimidazole (3)], Zn2L2L‧ [L‧ = 4, 4‧-bipy (4)] and CuLL‧ [L‧ = 2, 2‧-bipy (5)] have been synthesized by the reaction of a metal(II) acetate salt with the thiosemicarbazone and in presence of heterocyclic bases as auxiliary ligands. The synthesized compounds were investigated by elemental analysis and IR, 1H NMR, and 13C NMR spectroscopy and complex 5 was structurally characterized by X-ray crystallography. The results indicate the thiosemicarbazone doubly deprotonated and coordinates to metal through the thiolate sulfur, imine nitrogen and phenolic oxygen atoms. The nitrogen atom(s) of the auxiliary ligand complete the coordination sphere. Complex 4 is binuclear with 4, 4‧-bipy acting as a bridging ligand. The structure of 5 is a distorted square pyramid with one of the bipyridine nitrogen atoms in the apical position. This compound creates an inversion dimer in solid state by intermolecular hydrogen bonds of Nsbnd H⋯S type. The in vitro antibacterial activity of the synthesized compounds were evaluated against Gram-positive (B. subtilis and S. aureus) and Gram-negative (P. aeruginosa) bacteria and is compared to that of standard antibacterial drugs. All complexes exhibit good inhibitory effects and are significantly more effective than the parent ligand.

  13. 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

  14. The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

    Energy Technology Data Exchange (ETDEWEB)

    Marchewka, M., E-mail: marmi@ur.edu.pl; Woźny, M.; Polit, J.; Sheregii, E. M. [Faculty of Mathematics and Natural Sciences, Centre for Microelectronics and Nanotechnology, University of Rzeszów, Pigonia 1, 35-959 Rzeszów (Poland); Kisiel, A. [Institute of Physics, Jagiellonian University, Reymonta 4, Kraków 30-059 (Poland); Robouch, B. V.; Marcelli, A. [INFN-Laboratori Nazionali di Frascati, Via E. Fermi 40, I-00044 Frascati (Italy)

    2014-03-21

    To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III–V and II–VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra.

  15. The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

    International Nuclear Information System (INIS)

    Marchewka, M.; Woźny, M.; Polit, J.; Sheregii, E. M.; Kisiel, A.; Robouch, B. V.; Marcelli, A.

    2014-01-01

    To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III–V and II–VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra

  16. The stochastic model for ternary and quaternary alloys: Application of the Bernoulli relation to the phonon spectra of mixed crystals

    Science.gov (United States)

    Marchewka, M.; Woźny, M.; Polit, J.; Kisiel, A.; Robouch, B. V.; Marcelli, A.; Sheregii, E. M.

    2014-03-01

    To understand and interpret the experimental data on the phonon spectra of the solid solutions, it is necessary to describe mathematically the non-regular distribution of atoms in their lattices. It appears that such description is possible in case of the strongly stochastically homogenous distribution which requires a great number of atoms and very carefully mixed alloys. These conditions are generally fulfilled in case of high quality homogenous semiconductor solid solutions of the III-V and II-VI semiconductor compounds. In this case, we can use the Bernoulli relation describing probability of the occurrence of one n equivalent event which can be applied, to the probability of finding one from n configurations in the solid solution lattice. The results described in this paper for ternary HgCdTe and GaAsP as well as quaternary ZnCdHgTe can provide an affirmative answer to the question: whether stochastic geometry, e.g., the Bernoulli relation, is enough to describe the observed phonon spectra.

  17. True ternary fission of 252Cf

    International Nuclear Information System (INIS)

    Vijayaraghavan, K.R.; Balasubramaniam, M.; Oertzen, W. von

    2014-01-01

    Splitting of heavy radioactive nucleus into three fragments is known as ternary fission. If the size of the fragments are almost equal it is referred to as true ternary fission. Recently, Yu. V. Pyatkov et al observed/reported the experimental observation of true ternary fission in 252 Cf. In this work, the possibilities of different true ternary fission modes of 252 Cf through potential energy surface (PES) calculations based on three cluster model (TCM) are discussed. In TCM a condition on the mass numbers of the fission fragments is implied as A 1 ≥ A 2 ≥ A 3 in order to avoid repetition of combinations. Due to this condition, the values of Z 3 vary from 0 to 36 and Z 2 vary from 16 to 51. Of the different pairs having similar (Z 2 , Z 3 ) with different potential energy, a pair possessing minimum potential energy is chosen. Thus identified favourable combinations are plotted. For the PES calculations the arrangement of the fragments is considered in the order of A 1 +A 2 +A 3 . i.e. the heavy and the lightest fragments are kept at the ends. It is seen that the deepest minimum in the PES occurs for Z 3 =2 labelled as (Z 2 ; 2) indicating He accompanied breakup as the most favourable one. Of which, the breakup with Z 2 around 46 to 48 is the least (shown by dashed (Z 1 = 50) and dotted (Z 1 = 52) lines indicating a constant Z 1 value). The other notable minima in the PES are labelled and they correspond to the (Z 2 , Z 3 ) pairs viz., (20, 20), (28, 20), (28, 28) and (32, 32). Of these four minima, the first three are associated with the magic numbers 20 and 28. For Z 3 =20, there are two minimums at (20,20) and (28,20) among them (28,20) is the lowest minimum through which the minimum-path passes, and it is the ternary decay observed by Yu. V. Pyatkov et al. The fourth minima is the most interesting due to the fact that it corresponds to true ternary fission mode with Z 2 =32, Z 3 =32 and Z 1 =34. The minimum potential energy path also goes through this true

  18. Synthesis, investigation and spectroscopic characterization of piroxicam ternary complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with glycine and DL-phenylalanine

    Science.gov (United States)

    Mohamed, Gehad G.; El-Gamel, Nadia E. A.

    2004-11-01

    The ternary piroxicam (Pir; 4-hydroxy-2-methyl- N-(2-pyridyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide) complexes of Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) with various amino acids (AA) such as glycine (Gly) or DL-phenylalanine (PhA) were prepared and characterized by elemental analyses, molar conductance, IR, UV-Vis, magnetic moment, diffuse reflectance and X-ray powder diffraction. The UV-Vis spectra of Pir and the effect of metal chelation on the different interligand transitions are discussed in detailed manner. IR and UV-Vis spectra confirm that Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine- N and carbonyl group of the amide moiety. Gly molecule acted as a uninegatively monodentate ligand and coordinate to the metal ions through its carboxylic group, in addition PhA acted as a uninegatively bidentate ligand and coordinate to the metal ions through its carboxylic and amino groups. All the chelates have octahedral geometrical structures while Cu(II)- and Zn(II)-ternary chelates with PhA have square planar geometrical structures. The molar conductance data reveal that most of these chelates are non electrolytes, while Fe(III)-Pir-Gly, Co(II)-, Ni(II)-, Cu(II)- and Zn(II)-Pir-PhA cheletes were 1:1 electrolytes. X-ray powder diffraction is used as a new tool to estimate the crystallinity of chelates as well as to elucidate their geometrical structures.

  19. 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...

  20. Comparison of two association models (Elliott-Suresh-Donohue and simplified PC-SAFT) for complex phase equilibria of hydrocarbon-water and amine-containing mixtures

    DEFF Research Database (Denmark)

    Grenner, Andreas; Schmelzer, Jürgen; von Solms, Nicolas

    2006-01-01

    , and water. Furthermore, the predictive capabilities of the models are investigated for four ternary systems composed of these components, which exhibit complex liquid-liquid(-liquid) equilibria (LLLE). Various aspects of association models which have an influence in the results are studied for the PC......, both models perform overall similarly for the binary systems, although ESD shows a remarkably good behavior despite its simplicity and the use of only the two-site scheme for all associating compounds. The prediction of the LLE in the ternary systems water + octane + aniline and water + CHA + aniline......Two Wertheim-based association models, the simplified PC-SAFT and the Elliott-Suresh-Donohue (ESD) equation of state, are compared in this work for the description of vapor-liquid equilibria (VLE) and liquid-liquid equilibria (LLE) in binary systems of aniline, cyclohexylamine (CHA), hydrocarbons...

  1. 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.

  2. 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...

  3. 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

  4. 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...

  5. Identification of Uranyl Surface Complexes an Ferrihydrite: Advanced EXAFS Data Analysis and CD-MUSIC Modeling

    NARCIS (Netherlands)

    Rossberg, A.; Ulrich, K.U.; Weiss, S.; Tsushima, S.; Hiemstra, T.; Scheinost, A.C.

    2009-01-01

    Previous spectroscopic research suggested that uranium(VI) adsorption to iron oxides is dominated by ternary uranyl-carbonato surface complexes across an unexpectedly wide pH range. Formation of such complexes would have a significant impact on the sorption behavior and mobility of uranium in

  6. Kinetic study of lithium-cadmium ternary amalgam decomposition

    International Nuclear Information System (INIS)

    Cordova, M.H.; Andrade, C.E.

    1992-01-01

    The effect of metals, which form stable lithium phase in binary alloys, on the formation of intermetallic species in ternary amalgams and their effect on thermal decomposition in contact with water is analyzed. Cd is selected as ternary metal, based on general experimental selection criteria. Cd (Hg) binary amalgams are prepared by direct contact Cd-Hg, whereas Li is formed by electrolysis of Li OH aq using a liquid Cd (Hg) cathodic well. The decomposition kinetic of Li C(Hg) in contact with 0.6 M Li OH is studied in function of ageing and temperature, and these results are compared with the binary amalgam Li (Hg) decomposition. The decomposition rate is constant during one hour for binary and ternary systems. Ageing does not affect the binary systems but increases the decomposition activation energy of ternary systems. A reaction mechanism that considers an intermetallic specie participating in the activated complex is proposed and a kinetic law is suggested. (author)

  7. First approach for thermodynamic modelling of the high temperature oxidation behaviour of ternary γ′-strengthened Co–Al–W superalloys

    International Nuclear Information System (INIS)

    Klein, L.; Zendegani, A.; Palumbo, M.; Fries, S.G.; Virtanen, S.

    2014-01-01

    Highlights: • Thermodynamic modelling of the oxidation behaviour of a novel Co-base superalloy. • Calculated oxide layer sequence is in good agreement with formed oxide scales. • Prediction of an optimised alloy composition with increased phase stability. • Prediction of the influence of oxygen partial pressure on Al 2 O 3 formation. - Abstract: In the present work, thermodynamic modelling of the high temperature oxidation behaviour of a γ′-strengthened Co-base superalloy is presented. The ternary Co–9Al–9W alloy (values in at%) was isothermally oxidised for 500 h at 800 and 900 °C in air. Results reveal that the calculated oxide layer sequence (Thermo-Calc, TCNI6) is in good agreement with the formed oxide scales on the alloy surface. Furthermore, prediction of the influence of oxygen partial pressure on Al 2 O 3 formation is presented. The modelling results indicate pathways for alloy development or possible pre-oxidation surface treatments for improved oxidation resistance of the material

  8. 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.

  9. Positron annihilation lifetime study of interfaces in ternary polymer blends

    International Nuclear Information System (INIS)

    Meghala, D; Ramya, P; Pasang, T; Raj, J M; Ranganathaiah, C; Williams, J F

    2013-01-01

    A new method based on positron lifetime spectroscopy is developed to characterize individual interfaces in ternary polymer blends and hence determine the composition dependent miscibility level. The method owes its origin to the Kirkwood-Risemann-Zimm (KRZ) model for the evaluation of the hydrodynamic interaction parameters (α ij ) which was used successfully for a binary blend with a single interface. The model was revised for the present work for ternary polymer blends to account for three interfaces. The efficacy of this method is shown for two ternary blends namely poly(styrene-co-acrylonitrile)/poly (ethylene-co-vinylacetate)/poly(vinyl chloride) (SAN/EVA/PVC) and polycaprolactone /poly(styrene-co-acrylonitrile)/poly(vinyl chloride) (PCL/SAN/PVC) at different compositions. An effective hydrodynamic interaction parameter, α eff , was introduced to predict the overall miscibility of ternary blends.

  10. 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

  11. 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...

  12. 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.”

  13. Preparation, in-vitro and in-vivo evaluation of spray-dried ternary solid dispersion of biopharmaceutics classification system class II model drug.

    Science.gov (United States)

    Paidi, Sharan K; Jena, Sunil K; Ahuja, Bhupesh K; Devasari, Naresh; Suresh, Sarasija

    2015-05-01

    The objective of this study was to investigate the impact of a novel spray-dried ternary solid dispersion (TSD) on the dissolution rate and bioavailability of a biopharmaceutics classification system (BCS) class II model drug, atorvastatin calcium trihydrate (ATC), and evaluate its in-vitro and in-vivo performance. TSD of ATC was prepared by spray-drying method employing ethanol/water solvent systems. The TSD formulations, composed of hydroxypropyl methylcellulose (HPMC E5) and nicotinamide, were optimized by rotatable central composite design. Physicochemical characterization along with dissolution, stability and pharmacokinetic study of optimized TSD was evaluated. The optimized TSD was found to be amorphous with spherical shape morphology. It exhibited a fourfold increase in dissolution rate in comparison to ATC, with a considerable enhancement in oral bioavailability (relative bioavailability of 134.11%). Physicochemical characterization and dissolution study of optimized TSD at the end of stability studies clearly indicated that the stability of optimized TSD was due to hydrogen bonding between drug and HPMC E5 and nicotinamide. This bonding remained unaffected even under stressful conditions of high temperature and humidity. The TSD exhibits a significant increase in dissolution rate, and for this reason should be useful as an efficacious tool to enhance the bioavailability of BCS class II drug molecule, ATC. © 2015 Royal Pharmaceutical Society.

  14. 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.

  15. 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.

  16. 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

  17. 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

  18. THE UNCOVERING OF A NOVEL REGULATORY MECHANISM FOR PLD2: FORMATION OF A TERNARY COMPLEX WITH PROTEIN TYROSINE PHOSPHATASE PTP1B AND GROWTH FACTOR RECEPTOR-BOUND PROTEIN GRB2

    Science.gov (United States)

    Horn, Jeff; Lopez, Isabel; Miller, Mill; Gomez-Cambronero, Julian

    2011-01-01

    The regulation of PLD2 activation is poorly understood at present. Transient transfection of COS-7 with a mycPLD2 construct results in elevated levels of PLD2 enzymatic activity and tyrosyl phosphorylation. To investigate whether this phosphorylation affects PLD2 enzymatic activity, anti-myc immunoprecipitates were treated with recombinant protein tyrosine phosphatase PTP1B. Surprisingly, lipase activity and PY levels both increased over a range of PTP1B concentrations. These increases occurred in parallel to a measurable PTP1B-associated phosphatase activity. Inhibitor studies demonstrated that an EGF-receptor type kinase is involved in phosphorylation. In a COS-7 cell line created in the laboratory that stably expressed myc-PLD2, PTP1B induced a robust (>6-fold) augmentation of myc-PLD2 phosphotyrosine content. The addition of growth factor receptor-bound protein 2 (Grb2) to cell extracts also elevated PY levels of myc-PLD (>10-fold). Systematic co-immunoprecipitation-immunoblotting experiments pointed at a physical association between PLD2, Grb2 and PTP1B in both physiological conditions and in overexpressed cells. This is the first report of a demonstration of the mammalian isoform PLD2 existing in a ternary complex with a protein tyrosine phosphatase, PTP1b, and the docking protein Grb2 which greatly enhances tyrosyl phosphorylation of the lipase. PMID:15896299

  19. Study on the ternary mixed ligand complex of palladium(II)-aminophylline-fluorescein sodium by resonance Rayleigh scattering, second-order scattering and frequency doubling scattering spectrum and its analytical application.

    Science.gov (United States)

    Chen, Peili; Liu, Shaopu; Liu, Zhongfang; Hu, Xiaoli

    2011-01-01

    The interaction between palladium(II)-aminophylline and fluorescein sodium was investigated by resonance Rayleigh scattering, second-order scattering and frequency doubling scattering spectrum. In pH 4.4 Britton-Robinson (BR) buffer medium, aminophylline (Ami) reacted with palladium(II) to form chelate cation([Pd(Ami)]2+), which further reacted with fluorescein sodium (FS) to form ternary mixed ligand complex [Pd(Ami)(FS)2]. As a result, resonance Rayleigh scattering (RRS), second-order scattering (SOS) and frequency doubling scattering spectrum (FDS) were enhanced. The maximum scattering wavelengths of [Pd(Ami)(FS)2] were located at 300 nm (RRS), 650 nm (SOS) and 304 nm (FDS). The scattering intensities were proportional to the Ami concentration in a certain range and the detection limits were 7.3 ng mL(-1) (RRS), 32.9 ng mL(-1) (SOS) and 79.1 ng mL(-1) (FDS), respectively. Based on it, the new simple, rapid, and sensitive scattering methods have been proposed to determine Ami in urine and serum samples. Moreover, the formation mechanism of [Pd(Ami)(FS)2] and the reasons for enhancement of RRS were fully discussed. Crown Copyright © 2010. Published by Elsevier B.V. All rights reserved.

  20. 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

  1. Application of ERAS-model and Prigogine-Flory-Patterson theory to excess molar volumes for ternary mixtures of (2-chlorobutane + butylacetate + isobutanol) at T = 298.15 K

    International Nuclear Information System (INIS)

    Khanlarzadeh, K.; Iloukhani, H.

    2011-01-01

    Highlights: → Density of ternary and three binary mixtures of (2-chlorobutane + butylacetate + isobutanol) determined. → Excess molar volume, partial molar volume and apparent molar volume were calculated. → Excess molar volume was correlated as a function of mole fraction by using the Redlich-Kister and Cibulka equation for all mixtures. → The experimental results have been used to test the applicability of the ERAS-model and PFP theory. - Abstract: Densities of the ternary mixture consisting of {2-chlorobutane (1) + butylacetate (2) + isobutanol (3)} and related binary mixtures were measured over the whole range of composition at T = 298.15 K and ambient pressure. Excess molar volumes V m E for the mixtures were derived and correlated as a function of mole fraction by using the Redlich-Kister and the Cibulka equations for binary and ternary mixtures, respectively. From the experimental data, partial molar volumes, V-bar m,i excess partial molar volumes, V-bar i E partial molar volumes at infinite dilution V-bar m,i 0 and apparent molar volumes V-bar φ,i were also calculated. For all binary mixtures over the entire range of mole fractions V m E data are positive. The experimental results of the constituted binary mixtures have been used to test the applicability of the extended real associated solution (ERAS-model) and Prigogine-Flory-Paterson (PFP) theory.

  2. 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.

  3. Metal complexes of salicylhydroxamic acid (H2Sha), anthranilic hydroxamic acid and benzohydroxamic acid. Crystal and molecular structure of [Cu(phen)2(Cl)]Cl x H2Sha, a model for a peroxidase-inhibitor complex.

    Science.gov (United States)

    O'Brien, E C; Farkas, E; Gil, M J; Fitzgerald, D; Castineras, A; Nolan, K B

    2000-04-01

    Stability constants of iron(III), copper(II), nickel(II) and zinc(II) complexes of salicylhydroxamic acid (H2Sha), anthranilic hydroxamic acid (HAha) and benzohydroxamic acid (HBha) have been determined at 25.0 degrees C, I=0.2 mol dm(-3) KCl in aqueous solution. The complex stability order, iron(III) > copper(II) > nickel(II) approximately = zinc(II) was observed whilst complexes of H2Sha were found to be more stable than those of the other two ligands. In the preparation of ternary metal ion complexes of these ligands and 1,10-phenanthroline (phen) the crystalline complex [Cu(phen)2(Cl)]Cl x H2Sha was obtained and its crystal structure determined. This complex is a model for hydroxamate-peroxidase inhibitor interactions.

  4. New ternary superconducting germanides

    Science.gov (United States)

    Moschalkov, V. V.; Muttik, I. G.; Samarin, N. A.; Seropegin, Yu. D.; Rudometkina, M. V.

    1991-12-01

    We have studied the structure, electrical and magnetic properties of new ternary compounds with germanium and transition metals of IV and V groups (Ti 0.7V 0.3Ge 3, Hf 2V 3Ge, Zr 32-36V 32-36Ge 30-32, Hf 2Nb 3Ge 4, HfVGe, Zr 15-17V 39-40Ge 44-45, Hf 10.8-21.7V 36.0-42.8). The homogeneity fields for all new phases are determined. Resistivity (T) and magnetic susceptibility χ(T) are investigated at T=4.2…300 K. Two new superconductors have been found - Zr 32-36V 32-36Ge 30-32 and HfVGe with T c=4.7 K and 5.7 K, respectively.

  5. Equilibrium study for ternary mixtures of biodiesel

    Science.gov (United States)

    Doungsri, S.; Sookkumnerd, T.; Wongkoblap, A.; Nuchitprasittichai, A.

    2017-11-01

    The liquid-liquid equilibrium (LLE) data for the ternary mixtures of methanol + fatty acid methyl ester (FAME) + palm oil and FAME + palm oil + glycerol at various temperatures from 35 to 55°C, the tie lines and binodial curves were also investigated and plotted in the equilibrium curve. The experimental results showed that the binodial curves of methanol + FAME + palm oil depended significantly with temperature while the binodial curves of FAME + palm oil + glycerol illustrated insignificant change with temperatures. The interaction parameters between liquid pair obtained for NRTL (Nonrandom Two-Liquid) and UNIQUAC (Universal Quasi-Chemical Theory) models from the experimental data were also investigated. It was found that the correlated parameters of UNIQUAC model for system of FAME + palm oil + glycerol, denoted as a13 and a31, were 580.42K and -123.69K, respectively, while those for system of methanol + FAME + palm oil, denoted as a42 and a24, were 71.48 K and 965.57K, respectively. The ternary LLE data reported here would be beneficial for engineers and scientists to use for prediction of yield and purity of biodiesel for the production. The UNIQUAC model agreed well with the experimental data of ternary mixtures of biodiesel.

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. Charge distribution in the ternary fragmentation of {sup 252}Cf

    Energy Technology Data Exchange (ETDEWEB)

    Senthil Kannan, M.T.; Balasubramaniam, M. [Bharathiar University, Department of Physics, Coimbatore (India)

    2017-08-15

    We present here, for the first time, a study on ternary fragmentation charge distribution of {sup 252}Cf using the convolution integral method and the statistical theory. The charge distribution for all possible charge combinations of a ternary breakup are grouped as a bin containing different mass partitions. Different bins corresponding to various third fragments with mass numbers from A{sub 3} = 16 to 84 are identified with the available experimental masses. The corresponding potential energy surfaces are calculated using the three cluster model for the two arrangements A{sub 1} + A{sub 2} + A{sub 3} and A{sub 1} + A{sub 3} + A{sub 2}. The ternary fragmentation yield values are calculated for the ternary combination from each bin possessing minimum potential energy. The yields of the resulting ternary combinations as a function of the charge numbers of the three fragments are analyzed for both the arrangements. The calculations are carried out at different excitation energies of the parent nucleus. For each excitation energy the temperature of the three fragments are iteratively computed conserving the total energy. The distribution of fragment temperatures corresponding to different excitation energies for some fixed third fragments are discussed. The presence of the closed shell nucleus Sn in the favourable ternary fragmentation is highlighted. (orig.)

  11. 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.

  12. 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

  13. Experimental data and thermodynamic modeling of ternary aqueous biphasic systems of EO/PO polymers–Na2SO4–H2O

    NARCIS (Netherlands)

    Milosevic, M.; Staal, K.J.J.; Schuur, Boelo; de Haan, A.B.

    2014-01-01

    Liquid–liquid extraction using thermoresponsive polymers as solvents in aqueous two phase systems followed by induced phase separation to recover the polymers is a potential technology for water–salt separations. Here we report for seven polymers on their ternary systems containing water, sodium

  14. Phase Equilibrium Measurements and Modeling of 1-Propanethiol+1-Butanethiol + CH4 in Methane Ternary System at 303, 336, and 368 K and Pressure Up to 9 MPa

    DEFF Research Database (Denmark)

    Awan, Javeed A.; Coquelet, Christophe; Tsivintzelis, Ioannis

    2016-01-01

    New vapor-liquid equilibrium (VLE) data for 1-propanethiol + 1-butanethiol + CH4 ternary system is reported. Measurements were performed at three different temperatures (303, 336, and 368 K), and the pressure ranged from 1 to 9 MPa. The total system pressure was maintained by CH4. The inlet mole...

  15. 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

  16. Experimental and Computational Studies of the Macrocyclic Effect of an Auxiliary Ligand on Electron and Proton Transfers Within Ternary Copper(II)-Histidine Complexes

    International Nuclear Information System (INIS)

    Song, Tao; Lam, Corey; Ng, Dominic C.; Orlova, G.; Laskin, Julia; Fang, De-Cai; Chu, Ivan K.

    2009-01-01

    The dissociation of [Cu II (L)His] -2+ complexes [L = diethylenetriamine (dien) or 1,4,7-triazacyclononane (9-aneN 3 )] bears a strong resemblance to the previously reported behavior of [Cu II (L)GGH] -2+ complexes. We have used low energy collision-induced dissociation experiments and density functional theory (DFT) calculations at the B3LYP/6-31+G(d) level to study the macrocyclic effect of the auxiliary ligands on the formation of His -+ from prototypical [Cu II (L)His] -2+ systems. DFT revealed that the relative energy barriers of the same electron transfer (ET) dissociation pathways of [Cu II (9-aneN 3 )His] -2+ and [Cu II (dien)His] -2+ are very similar, with the ET reactions of [Cu II (9-aneN 3 )His] -2+ leading to the generation of two distinct His -+ species; in contrast, the proton transfer (PT) dissociation pathways of [Cu II (9-aneN 3 )His] -2+ and [Cu II (dien)His] -2+ differ considerably. The PT reactions of [Cu II (9-aneN 3 )His] -2+ are associated with substantially higher barriers (>13 kcal/mol) than those of [Cu II (dien)His] -2+ . Thus, the sterically encumbered auxiliary 9-aneN3 ligand facilitates ET reactions while moderating PT reactions, allowing the formation of hitherto non-observable histidine radical cations.

  17. Dynamic studies of H-Ras•GTPγS interactions with nucleotide exchange factor Sos reveal a transient ternary complex formation in solution.

    Science.gov (United States)

    Vo, Uybach; Vajpai, Navratna; Embrey, Kevin J; Golovanov, Alexander P

    2016-07-14

    The cycling between GDP- and GTP- bound forms of the Ras protein is partly regulated by the binding of Sos. The structural/dynamic behavior of the complex formed between activated Sos and Ras at the point of the functional cycle where the nucleotide exchange is completed has not been described to date. Here we show that solution NMR spectra of H-Ras∙GTPγS mixed with a functional fragment of Sos (Sos(Cat)) at a 2:1 ratio are consistent with the formation of a rather dynamic assembly. H-Ras∙GTPγS binding was in fast exchange on the NMR timescale and retained a significant degree of molecular tumbling independent of Sos(Cat), while Sos(Cat) also tumbled largely independently of H-Ras. Estimates of apparent molecular weight from both NMR data and SEC-MALS revealed that, at most, only one H-Ras∙GTPγS molecule appears stably bound to Sos. The weak transient interaction between Sos and the second H-Ras∙GTPγS may provide a necessary mechanism for complex dissociation upon the completion of the native GDP → GTP exchange reaction, but also explains measurable GTP → GTP exchange activity of Sos routinely observed in in vitro assays that use fluorescently-labelled analogs of GTP. Overall, the data presents the first dynamic snapshot of Ras functional cycle as controlled by Sos.

  18. 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.

  19. Thermodynamic modeling of ternary and quaternary (liquid + liquid) systems containing water, FeCl3, HCl and diisopropyl ether

    NARCIS (Netherlands)

    Milosevic, M.; Hendriks, I.; Smits, R.E.R.; Schuur, B.; Haan, de A.B.

    2013-01-01

    Liquid–liquid extraction using ethers as solvents is a potentially energy saving alternative for the concentration of aqueous ferric chloride solutions. Adequate thermodynamic models that describe the behavior of the resulting quaternary systems (FeCl3, ether, acid and water) are not available in

  20. 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.

  1. 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.

  2. 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.

  3. 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…

  4. lemmingA encodes the Apc11 subunit of the APC/C in Drosophila melanogaster that forms a ternary complex with the E2-C type ubiquitin conjugating enzyme, Vihar and Morula/Apc2

    Directory of Open Access Journals (Sweden)

    Nagy Olga

    2012-03-01

    being conserved among Drosophila species, the LmgB protein is not required for viability or fertility. Conclusions Our work provides insight into the subunit structure of the Drosophila APC/C with implications for its function. Based on the presented data, we suggest that the Lmg/Apc11 subunit recruits the E2-C type ubiquitin conjugating enzyme, Vihar, to the APC/C together with Mr/Apc2 by forming a ternary complex.

  5. 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.

  6. Experimental determination and modeling of the solubility phase diagram of the ternary system (Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O) at 288.15 K

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Shiqiang, E-mail: wangshiqiang@tust.edu.cn [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China); Guo, Yafei [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China); Li, Dongchan [Engineering Research Center of Seawater Utilization Technology of Ministry of Education, Hebei University of Technology, Tianjin 300130 (China); Tang, Peng; Deng, Tianlong [Tianjin Key Laboratory of Marine Resources and Chemistry, College of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457 (China)

    2015-02-10

    Highlights: • Solubility of the ternary system Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O at 288.15 K has been measured. • Phase diagram of this system was simulated and calculated by a thermodynamic model. • Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4} belongs to the incongruent double salt in this system. • Solution density was calculated using empirical equation. - Abstract: The solubility and density in the thermodynamic phase equilibria ternary system (Li{sub 2}SO{sub 4} + K{sub 2}SO{sub 4} + H{sub 2}O) at 288.15 K and 0.1 MPa were investigated experimentally with the method of isothermal dissolution equilibrium. This system at 288.15 K consists of two invariant points, three univariant isothermal dissolution curves; and three crystallization regions. The salt Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4} belongs to the incongruent double salt, and no solid solution was found. Based on the Pitzer model and its extended Harvie–Weare (HW) model, the mixing ion-interaction parameters of θ{sub Li,K}, ψ{sub Li,K,SO4} at 288.15 K and the solubility equilibrium constants K{sub sp} of solid phases Li{sub 2}SO{sub 4}·H{sub 2}O and Li{sub 2}SO{sub 4}·K{sub 2}SO{sub 4}, which are not reported in the literature were acquired. A comparison between the calculated and experimental results at 288.15 K for the ternary system shows that the calculated solubilities obtained with the extended HW model agree well with experimental data.

  7. 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)

  8. A hidden Markov model approach to analyze longitudinal ternary outcomes when some observed states are possibly misclassified.

    Science.gov (United States)

    Benoit, Julia S; Chan, Wenyaw; Luo, Sheng; Yeh, Hung-Wen; Doody, Rachelle

    2016-04-30

    Understanding the dynamic disease process is vital in early detection, diagnosis, and measuring progression. Continuous-time Markov chain (CTMC) methods have been used to estimate state-change intensities but challenges arise when stages are potentially misclassified. We present an analytical likelihood approach where the hidden state is modeled as a three-state CTMC model allowing for some observed states to be possibly misclassified. Covariate effects of the hidden process and misclassification probabilities of the hidden state are estimated without information from a 'gold standard' as comparison. Parameter estimates are obtained using a modified expectation-maximization (EM) algorithm, and identifiability of CTMC estimation is addressed. Simulation studies and an application studying Alzheimer's disease caregiver stress-levels are presented. The method was highly sensitive to detecting true misclassification and did not falsely identify error in the absence of misclassification. In conclusion, we have developed a robust longitudinal method for analyzing categorical outcome data when classification of disease severity stage is uncertain and the purpose is to study the process' transition behavior without a gold standard. Copyright © 2016 John Wiley & Sons, Ltd.

  9. 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.

  10. 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.

  11. Liquid-liquid equilibria for binary and ternary systems containing glycols, aromatic hydrocarbons, and water: Experimental measurements and modeling with the CPA EoS

    DEFF Research Database (Denmark)

    Folas, Georgios; Kontogeorgis, Georgios; Michelsen, Michael Locht

    2006-01-01

    Liquid-liquid equilibrium data of four binary glycol + aromatic hydrocarbon systems and three ternary systems containing water have been measured at atmospheric pressure. The measured systems are monoethylene glycol (MEG) + benzene or toluene, triethylene glycol (TEG) + benzene or toluene, MEG...... + water + benzene, MEG + water + toluene, and TEG + water + toluene. The binary systems are correlated with the Cubic-Plus-Association (CPA) equation of state while the ternary systems are predicted from interaction parameters obtained from the binary systems. Very satisfactory liquid-liquid equilibrium...... correlations are obtained for the binary systems using temperature-independent interaction parameters, while adequate predictions are achieved for multicomponent water + glycol + aromatic hydrocarbons systems when accounting for the solvation between the aromatic hydrocarbons and glycols or water....

  12. Adiabatic pipelining: a key to ternary computing with quantum dots

    Science.gov (United States)

    Pečar, P.; Ramšak, A.; Zimic, N.; Mraz, M.; Lebar Bajec, I.

    2008-12-01

    The quantum-dot cellular automaton (QCA), a processing platform based on interacting quantum dots, was introduced by Lent in the mid-1990s. What followed was an exhilarating period with the development of the line, the functionally complete set of logic functions, as well as more complex processing structures, however all in the realm of binary logic. Regardless of these achievements, it has to be acknowledged that the use of binary logic is in computing systems mainly the end result of the technological limitations, which the designers had to cope with in the early days of their design. The first advancement of QCAs to multi-valued (ternary) processing was performed by Lebar Bajec et al, with the argument that processing platforms of the future should not disregard the clear advantages of multi-valued logic. Some of the elementary ternary QCAs, necessary for the construction of more complex processing entities, however, lead to a remarkable increase in size when compared to their binary counterparts. This somewhat negates the advantages gained by entering the ternary computing domain. As it turned out, even the binary QCA had its initial hiccups, which have been solved by the introduction of adiabatic switching and the application of adiabatic pipeline approaches. We present here a study that introduces adiabatic switching into the ternary QCA and employs the adiabatic pipeline approach to successfully solve the issues of elementary ternary QCAs. What is more, the ternary QCAs presented here are sizewise comparable to binary QCAs. This in our view might serve towards their faster adoption.

  13. Adiabatic pipelining: a key to ternary computing with quantum dots

    International Nuclear Information System (INIS)

    Pecar, P; Zimic, N; Mraz, M; Lebar Bajec, I; Ramsak, A

    2008-01-01

    The quantum-dot cellular automaton (QCA), a processing platform based on interacting quantum dots, was introduced by Lent in the mid-1990s. What followed was an exhilarating period with the development of the line, the functionally complete set of logic functions, as well as more complex processing structures, however all in the realm of binary logic. Regardless of these achievements, it has to be acknowledged that the use of binary logic is in computing systems mainly the end result of the technological limitations, which the designers had to cope with in the early days of their design. The first advancement of QCAs to multi-valued (ternary) processing was performed by Lebar Bajec et al, with the argument that processing platforms of the future should not disregard the clear advantages of multi-valued logic. Some of the elementary ternary QCAs, necessary for the construction of more complex processing entities, however, lead to a remarkable increase in size when compared to their binary counterparts. This somewhat negates the advantages gained by entering the ternary computing domain. As it turned out, even the binary QCA had its initial hiccups, which have been solved by the introduction of adiabatic switching and the application of adiabatic pipeline approaches. We present here a study that introduces adiabatic switching into the ternary QCA and employs the adiabatic pipeline approach to successfully solve the issues of elementary ternary QCAs. What is more, the ternary QCAs presented here are sizewise comparable to binary QCAs. This in our view might serve towards their faster adoption.

  14. Adiabatic pipelining: a key to ternary computing with quantum dots.

    Science.gov (United States)

    Pečar, P; Ramšak, A; Zimic, N; Mraz, M; Lebar Bajec, I

    2008-12-10

    The quantum-dot cellular automaton (QCA), a processing platform based on interacting quantum dots, was introduced by Lent in the mid-1990s. What followed was an exhilarating period with the development of the line, the functionally complete set of logic functions, as well as more complex processing structures, however all in the realm of binary logic. Regardless of these achievements, it has to be acknowledged that the use of binary logic is in computing systems mainly the end result of the technological limitations, which the designers had to cope with in the early days of their design. The first advancement of QCAs to multi-valued (ternary) processing was performed by Lebar Bajec et al, with the argument that processing platforms of the future should not disregard the clear advantages of multi-valued logic. Some of the elementary ternary QCAs, necessary for the construction of more complex processing entities, however, lead to a remarkable increase in size when compared to their binary counterparts. This somewhat negates the advantages gained by entering the ternary computing domain. As it turned out, even the binary QCA had its initial hiccups, which have been solved by the introduction of adiabatic switching and the application of adiabatic pipeline approaches. We present here a study that introduces adiabatic switching into the ternary QCA and employs the adiabatic pipeline approach to successfully solve the issues of elementary ternary QCAs. What is more, the ternary QCAs presented here are sizewise comparable to binary QCAs. This in our view might serve towards their faster adoption.

  15. 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

  16. Ternary Weighted Function and Beurling Ternary Banach Algebra l1ω(S

    Directory of Open Access Journals (Sweden)

    Mehdi Dehghanian

    2011-01-01

    Full Text Available Let S be a ternary semigroup. In this paper, we introduce our notation and prove some elementary properties of a ternary weight function ω on S. Also, we make ternary weighted algebra l1ω(S and show that l1ω(S is a ternary Banach algebra.

  17. Structural insights into the dual strategy of recognition by peptidoglycan recognition protein, PGRP-S: structure of the ternary complex of PGRP-S with lipopolysaccharide and stearic acid.

    Directory of Open Access Journals (Sweden)

    Pradeep Sharma

    Full Text Available Peptidoglycan recognition proteins (PGRPs are part of the innate immune system. The 19 kDa Short PGRP (PGRP-S is one of the four mammalian PGRPs. The concentration of PGRP-S in camel (CPGRP-S has been shown to increase considerably during mastitis. The structure of CPGRP-S consists of four protein molecules designated as A, B, C and D forming stable intermolecular contacts, A-B and C-D. The A-B and C-D interfaces are located on the opposite sides of the same monomer leading to the the formation of a linear chain with alternating A-B and C-D contacts. Two ligand binding sites, one at C-D contact and another at A-B contact have been observed. CPGRP-S binds to the components of bacterial cell wall molecules such as lipopolysaccharide (LPS, lipoteichoic acid (LTA, and peptidoglycan (PGN from both gram-positive and gram-negative bacteria. It also binds to fatty acids including mycolic acid of the Mycobacterium tuberculosis (Mtb. Previous structural studies of binary complexes of CPGRP-S with LPS and stearic acid (SA have shown that LPS binds to CPGRP-S at C-D contact (Site-1 while SA binds to it at the A-B contact (Site-2. The binding studies using surface plasmon resonance showed that LPS and SA bound to CPGRP-S in the presence of each other. The structure determination of the ternary complex showed that LPS and SA bound to CPGRP-S at Site-1 and Site-2 respectively. LPS formed 13 hydrogen bonds and 159 van der Waals contacts (distances ≤4.2 Å while SA formed 56 van der Waals contacts. The ELISA test showed that increased levels of productions of pro-inflammatory cytokines TNF-α and IFN-γ due to LPS and SA decreased considerably upon the addition of CPGRP-S.

  18. Fracture mechanics and statistical modeling of ternary blends of polylactide/ethylene-acrylate copolymer /wood-flour composites

    Science.gov (United States)

    Afrifah, Kojo Agyapong

    This study examined the mechanisms of toughening the brittle bio-based poly(lactic acid) (PLA) with a biodegradable rubbery impact modifier to develop biodegradable and cost effective PLA/wood-flour composites with improved impact strength, toughness, high ductility, and flexibility. Semicrystalline and amorphous PLA grades were impact modified by melt blending with an ethylene-acrylate copolymer (EAC) impact modifier. EAC content was varied to study the effectiveness and efficiency of the impact modifier in toughening the semicrystalline and amorphous grades of the PLA. Impact strength was used to assess the effectiveness and efficiency of the EAC in toughening the blends, whereas the toughening mechanisms were determined with the phase morphologies and the miscibilities of the blends. Subsequent tensile property analyses were performed on the most efficiently toughened PLA grade. Composites were made from PLA, wood flour of various particle sizes, and EAC. Using two-level factorial design the interaction between wood flour content, wood flour particle size, and EAC content and its effect on the mechanical properties of the PLA/wood-flour composites was statistically studied. Numerical optimization was also performed to statistically model and optimize material compositions to attain mechanical properties for the PLA/wood-flour composites equivalent to at least those of unfilled PLA. The J-integral method of fracture mechanics was applied to assess the crack initiation (Jin) and complete fracture (J f) energies of the composites to account for imperfections in the composites and generate data useful for engineering designs. Morphologies of the fractured surfaces of the composites were analyzed to elucidate the failure and toughening mechanisms of the composites. The EAC impact modifier effectively improved the impact strength of the PLA/EAC blends, regardless of the PLA type. However, the EAC was more efficient in the semicrystalline grades of PLA compared to the

  19. High-performance ternary blend polymer solar cells involving both energy transfer and hole relay processes.

    Science.gov (United States)

    Lu, Luyao; Chen, Wei; Xu, Tao; Yu, Luping

    2015-06-04

    The integration of multiple materials with complementary absorptions into a single junction device is regarded as an efficient way to enhance the power conversion efficiency (PCE) of organic solar cells (OSCs). However, because of increased complexity with one more component, only limited high-performance ternary systems have been demonstrated previously. Here we report an efficient ternary blend OSC with a PCE of 9.2%. We show that the third component can reduce surface trap densities in the ternary blend. Detailed studies unravel that the improved performance results from synergistic effects of enlarged open circuit voltage, suppressed trap-assisted recombination, enhanced light absorption, increased hole extraction, efficient energy transfer and better morphology. The working mechanism and high device performance demonstrate new insights and design guidelines for high-performance ternary blend solar cells and suggest that ternary structure is a promising platform to boost the efficiency of OSCs.

  20. Equilibrium studies of ternary systems containing some selected transition metal ions, triazoles and aromatic carboxylic acids

    Energy Technology Data Exchange (ETDEWEB)

    Khalil, Mohamed Magdy; Radalla, Abd-Elatty; Qasem, Fatma; Khaled, Rehab [Beni-Suef University, Beni-Suef (Egypt)

    2014-01-15

    Solution equilibria of the binary and ternary complex systems of the divalent transition metal ions Cu{sup 2+}, Ni{sup 2+}, Zn{sup 2+}, and Co{sup 2+} with 1,2,4-triazole (TRZ), 3-mercapto-1,2,4-triazole (TRZSH), and 3-amino-1,2,4-triazole (TRZAM) and aromatic carboxylic acids (phthalic, anthranilic, salicylic, and 5-sulfosalicylic acid) have been studied pH-metrically at (25.0±0.1) .deg. C, and a constant ionic strength I=1x10{sup -1} mol L{sup -1} NaNO{sub 3} in an aqueous medium. The potentiometric titration curves show that binary and ternary complexes of these ligands are formed in solution. The stability constants of the different binary and ternary complexes formed were calculated on the basis of computer analysis of the titration data. The relative stability of the different ternary complex species is expressed in terms of Δ log K values, log X and R. S.% parameters. The effect of temperature of the medium on both the proton-ligand equilibria for TRZAM and phthalic acid and their metal-ligand equilibria with Cu{sup 2+}, Ni{sup 2+}, and Co{sup 2+} has been studied along with the corresponding thermodynamic parameters. The complexation behavior of ternary complexes is ascertained using conductivity measurements. In addition, the formation of ternary complexes in solution has been confirmed by using UV-visible spectrophotometry.

  1. 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

  2. Completed Local Ternary Pattern for Rotation Invariant Texture Classification

    Directory of Open Access Journals (Sweden)

    Taha H. Rassem

    2014-01-01

    Full Text Available Despite the fact that the two texture descriptors, the completed modeling of Local Binary Pattern (CLBP and the Completed Local Binary Count (CLBC, have achieved a remarkable accuracy for invariant rotation texture classification, they inherit some Local Binary Pattern (LBP drawbacks. The LBP is sensitive to noise, and different patterns of LBP may be classified into the same class that reduces its discriminating property. Although, the Local Ternary Pattern (LTP is proposed to be more robust to noise than LBP, however, the latter’s weakness may appear with the LTP as well as with LBP. In this paper, a novel completed modeling of the Local Ternary Pattern (LTP operator is proposed to overcome both LBP drawbacks, and an associated completed Local Ternary Pattern (CLTP scheme is developed for rotation invariant texture classification. The experimental results using four different texture databases show that the proposed CLTP achieved an impressive classification accuracy as compared to the CLBP and CLBC descriptors.

  3. 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.

  4. 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...

  5. Refinement of the Al-rich part of the Al–Cu–Re phase diagram and atomic model of the ternary Al{sub 6.2}Cu{sub 2}Re phase

    Energy Technology Data Exchange (ETDEWEB)

    Samuha, S. [Department of Materials Engineering, Ben Gurion University of the Negev, Beer Sheva 84105 (Israel); NRCN, P.O. Box 9001, Beer Sheva 84190 (Israel); Grushko, B. [MaTecK, Jülich D 52428 (Germany); PGI-5, Forschungszentrum Jülich, Jülich D 52425 (Germany); Meshi, L., E-mail: Louisa@bgu.ac.il [Department of Materials Engineering, Ben Gurion University of the Negev, Beer Sheva 84105 (Israel); Ilse Katz Institute for Nanoscale Science & Technology, Ben Gurion University of the Negev, Beer Sheva 84105 (Israel)

    2016-06-15

    Partial isothermal sections at 800, 650 and 590 °C were constructed for an Al-rich compositional range of Al–Cu–Re. The maximal solubility of Cu in the Al{sub 11}Re{sub 4}, h-Al{sub 4}Re and l-Al{sub 4}Re phases was found to be ∼6, 4.5, and 2.3 at% respectively, while the solubility of Re in the Al–Cu θ, η{sub 1} and ε{sub 2} phases was below 0.5 at%. Below 740 °C, a ternary hexagonal phase (P6{sub 3}, a = 1.1029 and c = 1.2746 nm) is formed in a small compositional range close to Al{sub 65}Cu{sub 25}Re{sub 10}. Its structural model was deduced by direct methods applied on the precession electron diffraction tomography data. - Highlights: • Al–Cu–Re was studied at 540–1030 °C up to 25 at% Re and 60 at% Cu. • Al{sub 11}Re{sub 4}, h-Al{sub 4}Re and l-Al{sub 4}Re dissolve 6, 4.5 and 2.3 at% Cu, respectively. • Earlier reported ternary compound Al{sub 8}CuRe was not confirmed. • Earlier reported ternary compound Al{sub 7}Cu{sub 2}Re is probably Al{sub 6.2}Cu{sub 2}Re. • Crystal structure of hexagonal Al{sub 6.2}Cu{sub 2}Re was solved.

  6. Thermodynamic evaluation of the Ti-Al-O ternary system

    International Nuclear Information System (INIS)

    Lee, B.-J.

    1997-01-01

    A thermodynamic evaluation of the Ti-Al-O ternary system has been made by using thermodynamic models for the Gibbs energy of individual phases. A consistent model parameter set was determined so that the calculation of isothermal sections and other thermodynamic quantities becomes possible. The agreement between calculation and corresponding experimental data was generally good along large temperature and composition range. (orig.)

  7. 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.

  8. Maxwell-Stefan diffusion coefficient estimation for ternary systems: an ideal ternary alcohol system.

    Science.gov (United States)

    Allie-Ebrahim, Tariq; Zhu, Qingyu; Bräuer, Pierre; Moggridge, Geoff D; D'Agostino, Carmine

    2017-06-21

    The Maxwell-Stefan model is a popular diffusion model originally developed to model diffusion of gases, which can be considered thermodynamically ideal mixtures, although its application has been extended to model diffusion in non-ideal liquid mixtures as well. A drawback of the model is that it requires the Maxwell-Stefan diffusion coefficients, which are not based on measurable quantities but they have to be estimated. As a result, numerous estimation methods, such as the Darken model, have been proposed to estimate these diffusion coefficients. However, the Darken model was derived, and is only well defined, for binary systems. This model has been extended to ternary systems according to two proposed forms, one by R. Krishna and J. M. van Baten, Ind. Eng. Chem. Res., 2005, 44, 6939-6947 and the other by X. Liu, T. J. H. Vlugt and A. Bardow, Ind. Eng. Chem. Res., 2011, 50, 10350-10358. In this paper, the two forms have been analysed against the ideal ternary system of methanol/butan-1-ol/propan-1-ol and using experimental values of self-diffusion coefficients. In particular, using pulsed gradient stimulated echo nuclear magnetic resonance (PGSTE-NMR) we have measured the self-diffusion coefficients in various methanol/butan-1-ol/propan-1-ol mixtures. The experimental values of self-diffusion coefficients were then used as the input data required for the Darken model. The predictions of the two proposed multicomponent forms of this model were then compared to experimental values of mutual diffusion coefficients for the ideal alcohol ternary system. This experimental-based approach showed that the Liu's model gives better predictions compared to that of Krishna and van Baten, although it was only accurate to within 26%. Nonetheless, the multicomponent Darken model in conjunction with self-diffusion measurements from PGSTE-NMR represents an attractive method for a rapid estimation of mutual diffusion in multicomponent systems, especially when compared to exhaustive

  9. True ternary fission in 310126X

    International Nuclear Information System (INIS)

    Banupriya, B.; Vijayaraghavan, K.R.; Balasubramaniam, M.

    2015-01-01

    All possible combinations are minimized by the two dimensional minimization process and minimized with respect to neutron numbers and proton numbers of the fragments. Potential energy is low and Q - value is high at true ternary fission region. It shows that true ternary mode is the dominant mode in the ternary fission of superheavy nuclei. Also, the results show that the fragments with neutron magic numbers are the dominant one in the ternary fission of superheavy nuclei whereas the fragments with proton magic numbers are the dominant one in the ternary fission of heavy nuclei

  10. 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.

  11. 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

  12. 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

  13. 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)

  14. Adsorption of uranium(VI) to manganese oxides: X-ray absorption spectroscopy and surface complexation modeling.

    Science.gov (United States)

    Wang, Zimeng; Lee, Sung-Woo; Catalano, Jeffrey G; Lezama-Pacheco, Juan S; Bargar, John R; Tebo, Bradley M; Giammar, Daniel E

    2013-01-15

    The mobility of hexavalent uranium in soil and groundwater is strongly governed by adsorption to mineral surfaces. As strong naturally occurring adsorbents, manganese oxides may significantly influence the fate and transport of uranium. Models for U(VI) adsorption over a broad range of chemical conditions can improve predictive capabilities for uranium transport in the subsurface. This study integrated batch experiments of U(VI) adsorption to synthetic and biogenic MnO(2), surface complexation modeling, ζ-potential analysis, and molecular-scale characterization of adsorbed U(VI) with extended X-ray absorption fine structure (EXAFS) spectroscopy. The surface complexation model included inner-sphere monodentate and bidentate surface complexes and a ternary uranyl-carbonato surface complex, which was consistent with the EXAFS analysis. The model could successfully simulate adsorption results over a broad range of pH and dissolved inorganic carbon concentrations. U(VI) adsorption to synthetic δ-MnO(2) appears to be stronger than to biogenic MnO(2), and the differences in adsorption affinity and capacity are not associated with any substantial difference in U(VI) coordination.

  15. 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

  16. Solubility of clonazepam and diazepam in binary and ternary mixtures of polyethylene glycols 400 or 600, propylene glycol and water at 298.2K - experimental data and modeling

    Directory of Open Access Journals (Sweden)

    Bastami Zahra

    2014-01-01

    Full Text Available Experimental molar solubilities of clonazepam and diazepam in binary and ternary mixtures of polyethylene glycols (PEGs 400 or 600, propylene glycol (PG and water (138 data points along with the density of the saturated solutions at 298.2K were reported. The Jouyban-Acree model was used to fit to the measurements for providing a computational method. Employing the solubilities in the mono-solvents, the measured solubilities in mixed solvents were back-calculated and the overall mean percentage deviations (OMPDs of the model were 16.0 % and 19.2% for diazepam and clonazepam, respectively. Addition of the Hansen solubility parameters to the model helps us to train all the data sets (clonazepam and diazepam at once and the back-calculated OMPD for this analysis was 19.3%.

  17. Understanding the vapor-liquid-solid growth and composition of ternary III-V nanowires and nanowire heterostructures

    Science.gov (United States)

    Dubrovskii, V. G.

    2017-11-01

    Based on the recent achievements in vapor-liquid-solid (VLS) synthesis, characterization and modeling of ternary III-V nanowires and axial heterostructures within such nanowires, we try to understand the major trends in their compositional evolution from a general theoretical perspective. Clearly, the VLS growth of ternary materials is much more complex than in standard vapor-solid epitaxy techniques, and even maintaining the necessary control over the composition of steady-state ternary nanowires is far from straightforward. On the other hand, VLS nanowires offer otherwise unattainable material combinations without introducing structural defects and hence are very promising for next-generation optoelectronic devices, in particular those integrated with a silicon electronic platform. In this review, we consider two main problems. First, we show how and by means of which parameters the steady-state composition of Au-catalyzed or self-catalyzed ternary III-V nanowires can be tuned to a desired value and why it is generally different from the vapor composition. Second, we present some experimental data and modeling results for the interfacial abruptness across axial nanowire heterostructures, both in Au-catalyzed and self-catalyzed VLS growth methods. Refined modeling allows us to formulate some general growth recipes for suppressing the unwanted reservoir effect in the droplet and sharpening the nanowire heterojunctions. We consider and refine two approaches developed to date, namely the regular crystallization model for a liquid alloy with a critical size of only one III-V pair at high supersaturations or classical binary nucleation theory with a macroscopic critical nucleus at modest supersaturations.

  18. Solubility of AnO{sub 2}.xH{sub 2}O(am) in carbonate solution and formation of ternary An(IV) hydroxide-carbonate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Neck, V.; Altmaier, M. [Institut fuer Nukleare Entsorgung, Forschungszentrum Karlsruhe, Postfach 3640, D-76021 Karlsruhe (Germany); Fanghaenel, Th. [Institut fuer Nukleare Entsorgung, Forschungszentrum Karlsruhe, Postfach 3640, D-76021 Karlsruhe (Germany); Physikalisch-Chemisches Institut, Ruprecht-Karls-Universitaet, Im Neuenheimer Feld 253, D-69120 Heidelberg (Germany)

    2005-07-01

    Full text of publication follows: The solubility of amorphous An(IV) hydroxides or hydrous oxides is studied with Th(IV) as a redox-stable surrogate for the other tetravalent actinides at I = 0.1 - 4 M (NaHCO{sub 3}-Na{sub 2}CO{sub 3}-NaOHNaCl) and 22 deg. C. Several series of closed system experiments at total carbonate concentrations of C{sub tot} = [HCO{sub 3}{sup -}] + [CO{sub 3}{sup 2-}] = 0.02 and 0.1 M in the range pH{sub c} = 8 - 13 and in Na{sub 2}CO{sub 3}-NaOH mixtures are performed with Th(IV) and additionally with Pu(IV). In our recent study with Th(IV) at I = 0.5 M [1], the simultaneous evaluation of solubility data at widely varied pH and carbonate concentrations has shown that Th(OH)(CO{sub 3}){sub 4}{sup 5-}, Th(OH){sub 2}(CO{sub 3}){sub 2}{sup 2-} and Th(OH){sub 4}(CO{sub 3}){sup 2-} are the most important ternary complexes. The present results at I = 0.1 - 4 M are used to describe the ionic strength dependence of the equilibrium constants log K{sub s,1yz} = log K{sub sp} + log {beta}{sub 1yz} for the reactions An(OH){sub 4}(am) + z CO{sub 3}{sup 2-} {r_reversible} An(OH){sub y}(CO{sub 3}){sub z}{sup 4-y-2z} + (4-y) OH{sup -}. Using the evaluated ion interaction (SIT) coefficients, available solubility data for U(IV), Np(IV) and Pu(IV) in wide ranges of pH, carbonate concentration and ionic strength, in particular apparently conflicting literature data for Np(IV) [2, 3] and Pu(IV) [2, 4], can be described with a consistent set of equilibrium constants. The predominant complexes An(OH){sub y}(CO{sub 3}){sub z}{sup 4-y-2z} and their formation constants log {beta}{sup 0}{sub 1yz} show pronounced analogies and systematic tendencies in the series Th(IV)-U(IV)-Np(IV)-Pu(IV). [1] Altmaier, M., Neck, V., Mueller, R., Fanghaenel, Th., Radiochim. Acta 93 (2005), in press.; [2] Rai, D., Hess, N.J., Felmy, A.R., Moore, D.A., Yui, M., Vitorge, P., a) Radiochim. Acta 84 (1999), 159, b) Radiochim. Acta 86 (1999), 89.; [3] Kitamura, A., Kohara, Y., J. Nucl

  19. Ternary particles with extreme N/Z ratios from neutron-induced fission

    International Nuclear Information System (INIS)

    Koster, U.; Faust, H.; Friedrichs, T.; Oberstedt, S.; Fioni, G.; Grob, M.; Ahmad, I. J.; Devlin, M.; Heinz, A.; Kondev, F. G.; Lauritsen, T.; Sarantites, D. G.; Siem, S.; Sobotka, L. G.; Sonzogni, A.

    2000-01-01

    The existing ternary fission models can well reproduce the yields of the most abundant light charged particles. However, these models tend to significantly overestimate the yields of ternary particles with an extreme N/Z ratio: 3 He, 11 Li, 14 Be, etc. The experimental yields of these isotopes were investigated with the recoil separator LOHENGRIN down to a level of 10 -10 per fission. Results from the fissioning systems 233 U (n th , f), 235 U(n th ,f), 239 Pu(n th ,f) 241 Pu(n th ,f) and 245 Cm(n th ,f) are presented and the implications for the ternary fission models are discussed

  20. Surface complexation modeling of uranium (Vi) retained onto zirconium diphosphate in presence of organic acids

    International Nuclear Information System (INIS)

    Almazan T, M. G.; Garcia G, N.; Ordonez R, E.

    2010-10-01

    In the field of nuclear waste disposal, predictions regarding radionuclide migration through the geosphere, have to take account the effects of natural organic matter. This work presents an investigation of interaction mechanisms between U (Vi) and zirconium diphosphate (ZrP 2 O 7 ) in presence of organic acids (citric acid and oxalic acid). The retention reactions were previously examined using a batch equilibrium method. Previous results showed that U (Vi) retention was more efficient when citric acid or oxalic acid was present in solid surface at lower ph values. In order to determine the retention equilibria for both systems studied, a phosphorescence spectroscopy study was carried out. The experimental data were then fitted using the Constant Capacitance Model included in the FITEQL4.0 code. Previous results concerning surface characterization of ZrP 2 O 7 (surface sites density and surface acidity constants) were used to constraint the modeling. The best fit for U (Vi)/citric acid/ZrP 2 O 7 and U (Vi)/oxalic acid/ZrP 2 O 7 systems considered the formation of a ternary surface complex. (Author)

  1. Prediction of the Flash Point of Binary and Ternary Straight-Chain Alkane Mixtures

    Directory of Open Access Journals (Sweden)

    X. Li

    2014-01-01

    Full Text Available The flash point is an important physical property used to estimate the fire hazard of a flammable liquid. To avoid the occurrence of fire or explosion, many models are used to predict the flash point; however, these models are complex, and the calculation process is cumbersome. For pure flammable substances, the research for predicting the flash point is systematic and comprehensive. For multicomponent mixtures, especially a hydrocarbon mixture, the current research is insufficient to predict the flash point. In this study, a model was developed to predict the flash point of straight-chain alkane mixtures using a simple calculation process. The pressure, activity coefficient, and other associated physicochemical parameters are not required for the calculation in the proposed model. A series of flash points of binary and ternary mixtures of straight-chain alkanes were determined. The results of the model present consistent experimental results with an average absolute deviation for the binary mixtures of 0.7% or lower and an average absolute deviation for the ternary mixtures of 1.03% or lower.

  2. 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

  3. 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.

  4. High-performance ternary blend polymer solar cells involving both energy transfer and hole relay processes

    OpenAIRE

    Lu, Luyao; Chen, Wei; Xu, Tao; Yu, Luping

    2015-01-01

    The integration of multiple materials with complementary absorptions into a single junction device is regarded as an efficient way to enhance the power conversion efficiency (PCE) of organic solar cells (OSCs). However, because of increased complexity with one more component, only limited high-performance ternary systems have been demonstrated previously. Here we report an efficient ternary blend OSC with a PCE of 9.2%. We show that the third component can reduce surface trap densities in the...

  5. Calculation of Fe–B–V ternary phase diagram

    International Nuclear Information System (INIS)

    Homolová, Viera; Kroupa, Aleš; Výrostková, Anna

    2012-01-01

    Highlights: ► Phase diagram of Fe–B–V system was modelled by CALPHAD method. ► Database for thermodynamic calculations for Fe–B–V system was created. ► The new ternary phase was found in 67Fe–18B–15V [in at.%] alloy. - Abstract: The phase equilibria of the Fe–B–V ternary system are studied experimentally and theoretically in this paper. Phase diagram of the system was modelled by CALPHAD method. Boron was modelled as an interstitial element in the FCC and BCC solid solutions. The calculations of isothermal sections of phase diagram are compared with our experimental results at 903 and 1353 K and with available literature experimental data. New ternary phase (with chemical composition 28Fe32V40B in at.%) was found in 67Fe–18B–15V alloy [in at.%]. Further experimental studies for the determination of exact nature of the ternary phase including crystallographic information are necessary.

  6. Segregation in ternary alloys: an interplay of driving forces

    International Nuclear Information System (INIS)

    Luyten, J.; Helfensteyn, S.; Creemers, C.

    2003-01-01

    Monte Carlo (MC) simulations combined with the constant bond energy (CBE) model are set up to explore and understand the general segregation behaviour in ternary alloys as a function of composition and more in particular the segregation to Cu-Ni-Al (1 0 0) surfaces. Besides its simplicity, allowing swift simulations, which are necessary for a first general survey over all possible compositions, one of the advantages of the CBE model lies in the possibility to clearly identify the different driving forces for segregation. All simulations are performed in the Grand Canonical Ensemble, using a new algorithm to determine the chemical potential of the components. Notwithstanding the simplicity of the CBE model, one extra feature is evidenced: depending on the values of the interatomic interaction parameters, in some regions of the ternary diagram, a single solid solution becomes thermodynamically unstable, leading to demixing into two conjugate phases. The simulations are first done for three hypothetical systems that are however representative for real alloy systems. The three systems are characterised by different sets of interatomic interaction parameters. These extensive simulations over the entire composition range of the ternary alloy yield a 'topographical' segregation map, showing distinct regions where different species segregate. These distinct domains originate from a variable interplay between the driving forces for segregation and attractive/repulsive interactions in the bulk of the alloy. The results on these hypothetical systems are very helpful for a better understanding of the segregation behaviour in Cu-Ni-Al and other ternary alloys

  7. 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)

  8. Some new ternary linear codes

    Directory of Open Access Journals (Sweden)

    Rumen Daskalov

    2017-07-01

    Full Text Available Let an $[n,k,d]_q$ code be a linear code of length $n$, dimension $k$ and minimum Hamming distance $d$ over $GF(q$. One of the most important problems in coding theory is to construct codes with optimal minimum distances. In this paper 22 new ternary linear codes are presented. Two of them are optimal. All new codes improve the respective lower bounds in [11].

  9. 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.

  10. 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

  11. 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

  12. Electronic structure of ternary hydrides based on light elements

    Energy Technology Data Exchange (ETDEWEB)

    Orgaz, E. [Departamento de Fisica y Quimica Teorica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, CP 04510 Coyoacan, Mexico, D.F. (Mexico)]. E-mail: orgaz@eros.pquim.unam.mx; Membrillo, A. [Departamento de Fisica y Quimica Teorica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, CP 04510 Coyoacan, Mexico, D.F. (Mexico); Castaneda, R. [Departamento de Fisica y Quimica Teorica, Facultad de Quimica, Universidad Nacional Autonoma de Mexico, CP 04510 Coyoacan, Mexico, D.F. (Mexico); Aburto, A. [Departamento de Fisica, Facultad de Ciencias, Universidad Nacional Autonoma de Mexico, CP 04510 Coyoacan, Mexico, D.F. (Mexico)

    2005-12-08

    Ternary hydrides based on light elements are interesting owing to the high available energy density. In this work we focused into the electronic structure of a series of known systems having the general formula AMH{sub 4}(A=Li,Na,M=B,Al). We computed the energy bands and the total and partial density of states using the linear-augmented plane waves method. In this report, we discuss the chemical bonding in this series of complex hydrides.

  13. Ternary scandium and transition metals germanides

    International Nuclear Information System (INIS)

    Kotur, B.Ya.

    1992-01-01

    Brief review of data on phase diagram of ternary Sc-Me-Ge systems (Me-d - , f-transition element) is given. Isothermal sections at 870 and 1070 K of 17 ternary systems are plotted. Compositions and their structural characteristics are presented. Variability of crystal structure is typical for ternary scandium germanides: 70 compounds with the studied structure belong to 23 structural types. Ternary germanides isostructural to types of Sm 4 Ge 4 , ZrCrSi 2 , ZrNiAl, ScCeSi, TiNiSi U 4 Re 7 Si 6 145 compounds from 70 under investigation are mostly formed in studied systems

  14. Vapor–Liquid–Liquid Equilibrium Measurements and Modeling of Ethanethiol + Methane + Water, 1-Propanethiol + Methane + Water and 1-Butanethiol + Methane + Water Ternary Systems at 303, 335, and 365 K and Pressure Up to 9 MPa

    DEFF Research Database (Denmark)

    Awan, Javeed; Kontogeorgis, Georgios; Tsivintzelis, Ioannis

    2013-01-01

    New vapor–liquid–liquid equilibrium (VLLE) data for ethanethiol + methane + water, 1-propanethiol + methane + water, and 1-butanethiol + methane + water ternary systems have been measured at three temperatures (303, 335, and 365 K) and pressures up to 9 MPa. A “static-analytic” method was used...... for performing the measurements; the total system pressure was maintained by CH4. The objective of this work is to provide experimental VLLE data for mixtures of mercaptans (thiols) with other natural gas contents at its crude form, for which no data are available in the open literature. Such data will help...... the industrial modeling of processes relevant to reduction of sulfur emissions. The Cubic-Plus-Association (CPA) equation of state was applied to describe the phase behavior of the investigated systems. It is shown that the CPA EoS satisfactorily describes the solubilities of mercaptans (thiols) in all phases...

  15. 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).

  16. Quantitative Comparison of Ternary Eutectic Phase-Field Simulations with Analytical 3D Jackson-Hunt Approaches

    Science.gov (United States)

    Steinmetz, Philipp; Kellner, Michael; Hötzer, Johannes; Nestler, Britta

    2018-02-01

    For the analytical description of the relationship between undercoolings, lamellar spacings and growth velocities during the directional solidification of ternary eutectics in 2D and 3D, different extensions based on the theory of Jackson and Hunt are reported in the literature. Besides analytical approaches, the phase-field method has been established to study the spatially complex microstructure evolution during the solidification of eutectic alloys. The understanding of the fundamental mechanisms controlling the morphology development in multiphase, multicomponent systems is of high interest. For this purpose, a comparison is made between the analytical extensions and three-dimensional phase-field simulations of directional solidification in an ideal ternary eutectic system. Based on the observed accordance in two-dimensional validation cases, the experimentally reported, inherently three-dimensional chain-like pattern is investigated in extensive simulation studies. The results are quantitatively compared with the analytical results reported in the literature, and with a newly derived approach which uses equal undercoolings. A good accordance of the undercooling-spacing characteristics between simulations and the analytical Jackson-Hunt apporaches are found. The results show that the applied phase-field model, which is based on the Grand potential approach, is able to describe the analytically predicted relationship between the undercooling and the lamellar arrangements during the directional solidification of a ternary eutectic system in 3D.

  17. Combination of (M)DSC and surface analysis to study the phase behaviour and drug distribution of ternary solid dispersions.

    Science.gov (United States)

    Meeus, Joke; Scurr, David J; Chen, Xinyong; Amssoms, Katie; Davies, Martyn C; Roberts, Clive J; Van den Mooter, Guy

    2015-04-01

    Miscibility of the different compounds that make up a solid dispersion based formulation play a crucial role in the drug release profile and physical stability of the solid dispersion as it defines the phase behaviour of the dispersion. The standard technique to obtain information on phase behaviour of a sample is (modulated) differential scanning calorimetry ((M)DSC). However, for ternary mixtures (M)DSC alone is not sufficient to characterize their phase behaviour and to gain insight into the distribution of the active pharmaceutical ingredient (API) in a two-phased polymeric matrix. MDSC was combined with complementary surface analysis techniques, specifically time-of-flight secondary ion mass spectrometry (ToF-SIMS) and atomic force microscopy (AFM). Three spray-dried model formulations with varying API/PLGA/PVP ratios were analyzed. MDSC, TOF-SIMS and AFM provided insights into differences in drug distribution via the observed surface coverage for 3 differently composed ternary solid dispersions. Combining MDSC and surface analysis rendered additional insights in the composition of mixed phases in complex systems, like ternary solid dispersions.

  18. Investigation of itraconazole ternary amorphous solid dispersions based on povidone and Carbopol.

    Science.gov (United States)

    Meng, Fan; Meckel, Jordan; Zhang, Feng

    2017-08-30

    We investigate a ternary system that consists of itraconazole (ITZ) and two polymers: povidone K12 and Carbopol 907. The interactions between these two polymers and their effects on the properties of ternary ITZ amorphous solid dispersions (ASDs) are studied. These two polymers can form a water-insoluble complex in acidic aqueous media. The critical pH is determined to be 4.17. The weight percentage of Carbopol 907 in the interpolymer complex range from 59 to 70%, depending on the initial ratios between these two polymers in the starting solutions. This complexation is driven by a negative enthalpy change from the H-bonding between the two polymers and a positive entropy change from the freed water molecules. Due to the slow precipitation of the interpolymer complex in aqueous media, the attempt to prepare ternary ASD using solvent-controlled coprecipitation is not successful. Melt extrusion is identified to be the only viable method to prepare this ternary ASD. We find that interpolymer complex-based ASDs are physically less stable and demonstrate the poorest drug-release properties when compared to individual polymer-based binary ASDs. This study illustrates that the too strong interaction between polymers in ternary ASDs is detrimental to their performance. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. Preparation of meloxicam-β-cyclodextrin-polyethylene glycol 6000 ternary system: characterization, in vitro and in vivo bioavailability.

    Science.gov (United States)

    Radia, Ourezki; Rogalska, Ewa; Moulay-Hassane, Guermouche

    2012-01-01

    Ternary complexes of meloxicam (ML), a poorly water-soluble anti-inflammatory drug, with β-cyclodextrin (βCD) and polyethylene glycol (PEG) 6000 were prepared from an equimolar (ML-βCD) and 10% of PEG. Characterization of the ternary complex was carried out by differential scanning calorimetry and X-ray diffractometry. The solubility of ML increased as a function of increasing the concentration of βCD and PEG 6000. Ternary system increased significantly ML solubility in water. Ternary complexes improved drug release compared with ML and ML-βCD. The oral bioavailability of ML-βCD-PEG was investigated by administration to rat and compared with ML and ML-βCD. The results confirmed that the oral bioavailability of ML was significantly improved by complexation with βCD in the presence of PEG.

  20. 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

  1. 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,

  2. 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

  3. Solubility diagrams in ternary aqueous-salt systems with yttrium, barium and copper nitrates at 25 deg C

    International Nuclear Information System (INIS)

    Petrenko, S.V.; Lyashchenko, A.K.; Karataeva, I.M.; Mozhaev, A.P.

    1990-01-01

    Solubility diagrams in Cu(NO 3 ) 2 -Y(NO 3 ) 3 -H 2 O, Y(NO 3 ) 3 -Ba(NO 3 ) 2 -H 2 O and Cu(NO 3 ) 2 -Ba(NO 3 ) 2 -H 2 O systems are studied at 25 deg C based on experimental determinations of salt solubility, isopiestic measurements and data of the calculation-experimental method in the framework of the Pitzer model. Binary and ternary parameters of interionic interactions are calculated; applicability of the method to the given systems is shown. Salts of complex composition and structure are absent in them; mutual salting out of components is also observed

  4. Cohesion energy calculations for ternary ionic novel crystals

    International Nuclear Information System (INIS)

    Vazquez P, G.; Cabrera, E.; Mijangos, R.R.; Valdez, E.; Duarte, C.

    2001-01-01

    The present work calculates the value of the link energy of a crystalline ternary structure newly formed by alkali halides. The ternary structure prepared with different concentrations of KCl x KBrRbCl 2 maintains a very good miscibility and stability. The calculation is based on the use of a generalization of the Vegard law (which generally is valid for binary compounds) for calculating the values of the lattice constant and the repulsive m exponent. The value of the lattice parameter given by X-ray diffractometry agrees with the close approximation of the calculated value of the method used. It also compares the value of energy cohesion obtained by the Born expression with more complex approximations. (Author)

  5. High-Efficient Circuits for Ternary Addition

    Directory of Open Access Journals (Sweden)

    Reza Faghih Mirzaee

    2014-01-01

    Full Text Available New ternary adders, which are fundamental components of ternary addition, are presented in this paper. They are on the basis of a logic style which mostly generates binary signals. Therefore, static power dissipation reaches its minimum extent. Extensive different analyses are carried out to examine how efficient the new designs are. For instance, the ternary ripple adder constructed by the proposed ternary half and full adders consumes 2.33 μW less power than the one implemented by the previous adder cells. It is almost twice faster as well. Due to their unique superior characteristics for ternary circuitry, carbon nanotube field-effect transistors are used to form the novel circuits, which are entirely suitable for practical applications.

  6. 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

  7. Ternary choices in repeated games and border collision bifurcations

    International Nuclear Information System (INIS)

    Dal Forno, Arianna; Gardini, Laura; Merlone, Ugo

    2012-01-01

    Highlights: ► We extend a model of binary choices with externalities to include more alternatives. ► Introducing one more option affects the complexity of the dynamics. ► We find bifurcation structures which where impossible to observe in binary choices. ► A ternary choice cannot simply be considered as a binary choice plus one. - Abstract: Several recent contributions formalize and analyze binary choices games with externalities as those described by Schelling. Nevertheless, in the real world choices are not always binary, and players have often to decide among more than two alternatives. These kinds of interactions are examined in game theory where, starting from the well known rock-paper-scissor game, several other kinds of strategic interactions involving more than two choices are examined. In this paper we investigate how the dynamics evolve introducing one more option in binary choice games with externalities. The dynamics we obtain are always in a stable regime, that is, the structurally stable dynamics are only attracting cycles, but of any possible positive integer as period. We show that, depending on the structure of the game, the dynamics can be quite different from those existing when considering binary choices. The bifurcation structure, due to border collisions, is explained, showing the existence of so-called big-bang bifurcation points.

  8. 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.

  9. 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...

  10. 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…

  11. 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.

  12. 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.

  13. 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.

  14. Photocleavage of DNA by copper (II) complexes

    Indian Academy of Sciences (India)

    The chemistry of ternary and binary copper(II) complexes showing efficient visible lightinduced DNA cleavage activity is summarized in this article. The role of the metal in photo-induced DNA cleavage reactions is explored by designing complex molecules having a variety of ligands. Ternary copper(II) complexes with amino ...

  15. 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...

  16. 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...

  17. 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)

  18. 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.

  19. 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.

  20. 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.)

  1. 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.)

  2. Description of the ternary system Cu-Ge-Te

    International Nuclear Information System (INIS)

    Dogguy, M.; Carcaly, C.; Rivet, J.; Flahaut, J.

    1977-01-01

    The Cu-Ge-Te ternary system has been studied by DTA and by crystallographic and metallographic analysis. The existence of a ternary compound Cu 2 GeTe 3 is demonstrated; this compound has a ternary incongruent melting point at 500 0 C. This ternary compound has a superstructure of a zinc blende type. The study shows the existence of five ternary eutectics. Two liquid-liquid miscibility gaps exist: the first is situated entirely in the ternary system; the second gives a monotectic region within the ternary system. (Auth.)

  3. 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.

  4. 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...

  5. Development and application of high strength ternary boride base cermets

    International Nuclear Information System (INIS)

    Takagi, Ken-ichi

    2006-01-01

    Reaction boronizing sintering is a novel strategy to form a ternary boride coexisting with a metal matrix in a cermet during liquid phase sintering. This new sintering technique has successfully developed world first ternary boride base cermets with excellent mechanical properties such as Mo 2 FeB 2 , Mo 2 NiB 2 and WCoB base ones. In these cermets Mo 2 FeB 2 and Mo 2 NiB 2 base ones consist of a tetragonal M 3 B 2 (M: metal)-type complex boride as a hard phase and a transition metal base matrix. The cermets have already been applied to wear resistant applications such as injection molding machine parts, can making tools, and hot copper extruding dies, etc. This paper focuses on the characteristics, effects of the additional elements on the mechanical properties and structure, and practical applications of the ternary boride base cermets. - Graphical abstract: TRS and hardness of Ni-5B-51Mo-17.5Cr and Ni-5B-51Mo-12.5Cr-5V-xMn mass% cermets as functions of Mn content (Fig. 17)

  6. Study on the solid state chemistry of ternary uranium oxides

    International Nuclear Information System (INIS)

    Yamashita, Toshiyuki

    1988-03-01

    With the increase of burnup of uranium oxide fuels, various kinds of fission products are formed, and the oxygen atoms combined with the consumed heavy atoms are freed. The solid state chemical and/or thermodynamic properties of these elements at high temperatures are complex, and have not been well clarified. In the present report, an approach was taken that the chemical interactions between UO 2 and these fission products can be regarded as causing overlapped effects of composing ternary uranium oxides, and formation reactions and phase behavior were studied for several ternary uranium oxides with typical fission product elements such as alkaline earth metals and rare earth elements. Precise determination methods for the composition of ternary uranium oxides were developed. The estimated accuracies for x and y values in M y U 1-y O 2+x were ± 0.006 and ± 0.004, respectively. The thermodynamic properties and the lattice parameters of the phases in the Ca-U-O and Pr-U-O systems were discussed in relation to the composition determined by the methods. Crystal structure analyses of cadmium monouranates were made with X-ray diffraction method. (author) 197 refs

  7. Realizing Ternary Logic in FPGAs for SWL DSP Systems

    Directory of Open Access Journals (Sweden)

    Tayeb Din

    2013-07-01

    Full Text Available Recently SWL (Short Word Length DSP (Digital Signal Processing applications has been proposed to overcome multiplier complexity that is evident in most of the digital applications. These SWL applications have been processed through sigma-delta modulation as a key element. For such applications, adder design plays vital role and can impact upon the chip area and its performance. In this paper, a ternary approach for adder tree has been proposed instead of binary that can accommodate more data with less chip-area at the cost of extra pin. The proposed ternary adder tree has been designed and developed in Quartus-II using three different design strategies namely T-gate (Ternary gate, LUT (Look Up Table and algebraic equations. Through rigorous simulation it was found that T-gate technique results in superior performance, an average of 23.5 and 33% improvement compared to the same adder structure based on Boolean Algebraic Equation and LUT, respectively. The proposed adder design would benefit the efficient implementation of SWL applications.

  8. Performance Estimation for Lowpass Ternary Filters

    Directory of Open Access Journals (Sweden)

    Brenton Steele

    2003-11-01

    Full Text Available Ternary filters have tap values limited to −1, 0, or +1. This restriction in tap values greatly simplifies the multipliers required by the filter, making ternary filters very well suited to hardware implementations. Because they incorporate coarse quantisation, their performance is typically limited by tap quantisation error. This paper derives formulae for estimating the achievable performance of lowpass ternary filters, thereby allowing the number of computationally intensive design iterations to be reduced. Motivated by practical communications systems requirements, the performance measure which is used is the worst-case stopband attenuation.

  9. 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.

  10. 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.

  11. Possible Mechanisms of Ternary Fission in the 197Au+197 Au System at 15 AMeV

    International Nuclear Information System (INIS)

    Jun-Long, Tian; Xian, Li; Shi-Wei, Yan; Xi-Zhen, Wu; Zhu-Xia, Li

    2009-01-01

    Ternary fission in 197 Au+ 197 Au collisions at 15 A MeV is investigated by using the improved quantum molecular dynamical (ImQMD) model. The experimental mass distributions for each of the three fragments are reproduced for the first time without any freely adjusting parameters. The mechanisms of ternary fission in central and semi-central collisions are dynamically studied. In direct prolate ternary fission, two necks are found to be formed almost simultaneously and rupture sequentially in a very short time interval. Direct oblate ternary fission is a very rare fission event, in which three necks are formed and rupture simultaneously, forming three equally sized fragments along space-symmetric directions in the reaction plane. In sequential ternary fission a binary division is followed by another binary fission event after hundreds of fm/c. (nuclear physics)

  12. 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

  13. 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...

  14. 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.

  15. 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.

  16. 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 ...

  17. 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)

  18. Temperature dependence on mutual solubility of binary (methanol + limonene) mixture and (liquid + liquid) equilibria of ternary (methanol + ethanol + limonene) mixture

    International Nuclear Information System (INIS)

    Tamura, Kazuhiro; Li Xiaoli; Li Hengde

    2009-01-01

    Mutual solubility data of the binary (methanol + limonene) mixture at the temperatures ranging from 288.15 K close to upper critical solution temperature, and ternary (liquid + liquid) equilibrium (tie-lines) of the (methanol + ethanol + limonene) mixture at the temperatures (288.15, 298.15, and 308.15) K have been obtained. The experimental results have been represented accurately in terms of the extended and modified UNIQUAC models with binary parameters, compared with the UNIQUAC model. The temperature dependence of binary and ternary (liquid + liquid) equilibrium for the binary (methanol + limonene) and ternary (methanol + ethanol + limonene) mixtures could be calculated successfully using the extended and modified UNIQUAC model

  19. 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.)

  20. 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...

  1. 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.

  2. 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

  3. Susceptibility of ternary aluminum alloys to cracking during solidification

    International Nuclear Information System (INIS)

    Liu, Jiangwei; Kou, Sindo

    2017-01-01

    The crack susceptibility map of a ternary Al alloy system provides useful information about which alloy compositions are most susceptible to cracking and thus should be avoided by using a filler metal with a significantly different composition. In the present study the crack susceptibility maps of ternary Al alloy systems were calculated based on the maximum |dT/d(f S ) 1/2 | as an index for the crack susceptibility, where T is temperature and f S fraction solid. Due to the complexity associated with ternary alloy solidification, commercial thermodynamic software Pandat and Al database PanAluminum, instead of analytical equations, were used to calculate f S as a function of T and hence the maximum |dT/d(f S ) 1/2 | for ternary Al-Mg-Si, Al-Cu-Mg and Al-Cu-Si alloy systems. A crack susceptibility map covering 121 alloy compositions was constructed for each of the three ternary alloy systems at each of the following three levels of back diffusion: no back diffusion, back diffusion under a 100 °C/s cooling rate, and back diffusion under 20° C/s. The location of the region of high crack susceptibility, which is the most important part of the map, was shown in each of the nine calculated maps. These locations were compared with those observed in crack susceptibility tests by previous investigators. With back diffusion considered, either under 20 or 100 °C/s, the agreement between the calculated and observed maps was good especially for Al-Mg-Si and Al-Cu-Mg. Thus, the maximum |dT/d(f S ) 1/2 | can be used as a crack susceptibility index to construct crack susceptibility maps for ternary Al alloys and to evaluate the effect of back diffusion on their crack susceptibility. - Graphical abstract: The crack susceptibility map of a ternary alloy system indicates the composition range most susceptible to cracking, which should be avoided in welding or casting. The crack susceptibility maps of ternary Al alloy systems Al-Mg-Si, Al-Cu-Mg and Al-Cu-Si were calculated based

  4. 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...

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Crystal structure of the β2 adrenergic receptor-Gs protein complex

    DEFF Research Database (Denmark)

    Rasmussen, Søren Gøgsig Faarup; DeVree, Brian T; Zou, Yaozhong

    2011-01-01

    -occupied receptor. The β(2) adrenergic receptor (β(2)AR) activation of Gs, the stimulatory G protein for adenylyl cyclase, has long been a model system for GPCR signalling. Here we present the crystal structure of the active state ternary complex composed of agonist-occupied monomeric β(2)AR and nucleotide-free Gs...

  10. 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...

  11. 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

  12. 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.

  13. 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

  14. 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)

  15. 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

  16. Paramagnetic centers in ternary coordinated oxygen in beryllium aluminosilicate glasses

    International Nuclear Information System (INIS)

    Blaginina, L.A.; Zatsepin, A.F.; Dmitriev, I.A.

    1988-01-01

    Glasses of the composition 3BeO-Al 2 O 3 -6SiO 2 containing a homogenizing additive of MgF 2 were synthesized. The ESR spectra of x-ray and gamma irradiated specimens were determined. A complex ESR spectrum arose in the original glass. The ESR spectrum of the gamma-irradiated polycrystalline Be 2 SiO 4 glass was almost identical to the crystallized glass. It was shown that the presence of beryllium atoms in the composition of silicate glasses created the conditions for the formation of structural fragments with ternary coordinated oxygen

  17. Modeling uranium(VI) adsorption onto montmorillonite under varying carbonate concentrations: A surface complexation model accounting for the spillover effect on surface potential

    Science.gov (United States)

    Tournassat, C.; Tinnacher, R. M.; Grangeon, S.; Davis, J. A.

    2018-01-01

    The prediction of U(VI) adsorption onto montmorillonite clay is confounded by the complexities of: (1) the montmorillonite structure in terms of adsorption sites on basal and edge surfaces, and the complex interactions between the electrical double layers at these surfaces, and (2) U(VI) solution speciation, which can include cationic, anionic and neutral species. Previous U(VI)-montmorillonite adsorption and modeling studies have typically expanded classical surface complexation modeling approaches, initially developed for simple oxides, to include both cation exchange and surface complexation reactions. However, previous models have not taken into account the unique characteristics of electrostatic surface potentials that occur at montmorillonite edge sites, where the electrostatic surface potential of basal plane cation exchange sites influences the surface potential of neighboring edge sites ('spillover' effect). A series of U(VI) - Na-montmorillonite batch adsorption experiments was conducted as a function of pH, with variable U(VI), Ca, and dissolved carbonate concentrations. Based on the experimental data, a new type of surface complexation model (SCM) was developed for montmorillonite, that specifically accounts for the spillover effect using the edge surface speciation model by Tournassat et al. (2016a). The SCM allows for a prediction of U(VI) adsorption under varying chemical conditions with a minimum number of fitting parameters, not only for our own experimental results, but also for a number of published data sets. The model agreed well with many of these datasets without introducing a second site type or including the formation of ternary U(VI)-carbonato surface complexes. The model predictions were greatly impacted by utilizing analytical measurements of dissolved inorganic carbon (DIC) concentrations in individual sample solutions rather than assuming solution equilibration with a specific partial pressure of CO2, even when the gas phase was

  18. Ternary system of dihydroartemisinin with hydroxypropyl-β-cyclodextrin and lecithin: simultaneous enhancement of drug solubility and stability in aqueous solutions.

    Science.gov (United States)

    Wang, Dan; Li, Haiyan; Gu, Jingkai; Guo, Tao; Yang, Shuo; Guo, Zhen; Zhang, Xueju; Zhu, Weifeng; Zhang, Jiwen

    2013-09-01

    The purpose of this study was to simultaneously improve the solubility and stability of dihydroartemisinin (DHA) in aqueous solutions by a ternary cyclodextrin system comprised of DHA, hydroxypropyl-β-cyclodextrin (HP-β-CD) and a third auxiliary substance. Solubility and phase solubility studies were carried out to evaluate the solubilizing efficiency of HP-β-CD in association with various auxiliary substances. Then, the solid binary (DHA-HP-β-CD or DHA-lecithin) and ternary systems were prepared and characterized by Fourier transform infrared (FT-IR), differential scanning calorimetry (DSC) and power X-ray diffraction (PXRD). The effect of the ternary system on the solubility, dissolution and stability of DHA in aqueous solutions was also investigated. As a result, the soybean lecithin was found to be the most promising third component in terms of solubility enhancement. For the solid characterization, the disappearance of the drug crystallinity indicated the formation of new solid phases, implicating the formation of the ternary system. The dissolution rate of the solid ternary system was much faster than that of the drug alone and binary systems. Importantly, compared with binary systems, the ternary system showed a significant improvement in the stability of DHA in Hank's balanced salt solutions (pH 7.4). The solubility and stability of DHA in aqueous solutions were simultaneously enhanced by the ternary system, which might be attributed to the possible formation of a ternary complex. For the ternary interactions, results of molecular docking studies further indicated that the lecithin covered the top of the wide rim of HP-β-CD and surrounded around the peroxide bridging of DHA, providing the possibility for the ternary complex formation. In summary, the ternary system prepared in our study, with simultaneous enhancement of DHA solubility and stability in aqueous solutions, might have an important pharmaceutical potential in the development of a better

  19. Ternary Interactions and Energy Transfer between Fluorescein Isothiocyanate, Adenosine Triphosphate, and Graphene Oxide Nanocarriers.

    Science.gov (United States)

    Ratajczak, Katarzyna; Stobiecka, Magdalena

    2017-07-20

    The interactions of fluorescent probes and biomolecules with nanocarriers are of key importance to the emerging targeted drug delivery systems. Graphene oxide nanosheets (GONs) as the nanocarriers offer biocompatibility and robust drug binding capacity. The interactions of GONs with fluorophores lead to strong fluorescence quenching, which may interfere with fluorescence bioimaging and biodetection. Herein, we report on the interactions and energy transfers in a model ternary system: GONs-FITC-ATP, where FITC is a model fluorophore (fluorescein isothiocyanate) and ATP is a common biomolecule (adenosine-5'-triphosphate). We have found that FITC fluorescence is considerably quenched by ATP (the quenching constant K SV = 113 ± 22 M -1 ). The temperature coefficient of K SV is positive (α T = 4.15 M -1 deg -1 ). The detailed analysis of a model for internal self-quenching of FITC indicates that the temperature dependence of the net quenching efficiency η for the FITC-ATP pair is dominated by FITC internal self-quenching modes with their contribution estimated at 79%. The quenching of FITC by GONs is much stronger (K SV = 598 ± 29 M -1 ) than that of FITC-ATP and is associated with the formation of supramolecular assemblies bound with hydrogen bonding and π-π stacking interactions. For the analysis of the complex behavior of the ternary system GONs-FITC-ATP, a model of chemisorption of ATP on GONs, with partial blocking of FITC quenching, has been developed. Our results indicate that ATP acts as a moderator for FITC quenching by GONs. The interactions between ATP, FITC, and GONs have been corroborated using molecular dynamics and quantum mechanical calculations.

  20. 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...

  1. 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.

  2. 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.)

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

    International Nuclear Information System (INIS)

    Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias; Stocks, Malcolm; Caro, Alfredo

    2015-01-01

    The aim of this study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. According to our study, the salient features for the ternary alloy are a negative SRO parameter between Ni–Cr and a positive between Cr–Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni–Cr and Ni–Fe pairs and positive for Cr–Cr and Fe–Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. The predicted SRO has an impact on point-defect energetics, electron–phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys

  9. 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

  10. 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 ...

  11. Experimental and predicted refractive index properties in ternary mixtures of associated liquids

    International Nuclear Information System (INIS)

    Sechenyh, Vitaliy V.; Legros, Jean-Claude; Shevtsova, Valentina

    2011-01-01

    Highlights: → Measurements of refractive indices of 200 different aqueous ternary mixtures have been performed for two wave lengths. → Refractive indices of the associated ternary mixtures can be modeled with a relative error of about 0.9. → Difference between experimental and calculated derivatives of refractive index with concentration is unsatisfactory large. - Abstract: Refractive indices of ternary mixtures formed by (water + ethanol + k-ethylene glycol) (when k is mono, di or tri) and (water + t-butanol + dimethyl sulfoxide) are presented over a wide range of mixture compositions. All measurements have been conducted at 298.15 K and atmospheric pressure using two light sources: one in the visible (λ = 670 nm) and the other in the infrared (λ = 925 nm) spectrum. The performance of several mixing rules that are commonly used in modeling optical constants are examined. We demonstrate that the refractive indices of the associated ternary mixtures can be modeled with a relative error of about 0.9% by using the thermodynamical properties of the pure components. The concentration derivatives of the refractive index are an important parameter, as they are required for different experimental techniques. These derivatives have been determined from the experimental data on refractive indices. However, applying mixing rules for calculation of the derivatives of the refractive indices with respect to concentrations does not provide satisfactory results in the case of ternary mixtures of associated liquids.

  12. Design and analysis of 2T-2M Ternary content addressable memories

    KAUST Repository

    Bahloul, M. A.; Fouda, M. E.; Naous, Rawan; Zidan, Mohammed A.; Eltawil, A. M.; Kurdahi, F.; Salama, Khaled N.

    2017-01-01

    Associate and approximate computing using resistive memory based Ternary Content Addressable Memory is becoming widely used. In this paper, a simplified model based analysis of a 2T2M-Ternary Content Addressable Memory using memristors is introduced. A comprehensive study is presented taking into consideration different circuit parameters and parasitic effects. Parameters such as the memristor Rh/Rl ratio, transistor technology, operating frequency, and memory width are taken into consideration. The proposed model is verified with SPICE showing a high degree of matching between theory and simulation. The utility of the model is established using a design example.

  13. Design and analysis of 2T-2M Ternary content addressable memories

    KAUST Repository

    Bahloul, M. A.

    2017-10-24

    Associate and approximate computing using resistive memory based Ternary Content Addressable Memory is becoming widely used. In this paper, a simplified model based analysis of a 2T2M-Ternary Content Addressable Memory using memristors is introduced. A comprehensive study is presented taking into consideration different circuit parameters and parasitic effects. Parameters such as the memristor Rh/Rl ratio, transistor technology, operating frequency, and memory width are taken into consideration. The proposed model is verified with SPICE showing a high degree of matching between theory and simulation. The utility of the model is established using a design example.

  14. 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...

  15. Synthesis and structural characterization of ternary Cu (II) complexes of glycine with 2,2'-bipyridine and 2,2'-dipyridylamine. The DNA-binding studies and biological activity.

    Science.gov (United States)

    Mohamed, Mervat S; Shoukry, Azza A; Ali, Ayat G

    2012-02-01

    In this study two new complexes [Cu(bpy)(Gly)Cl]·2H(2)O (1) and [Cu(dpa)(Gly)Cl]·2H(2)O (2) (bpy=2,2'-bipyridine; dpa=2,2'-dipyridylamine, Gly=glycine) have been synthesized and characterized by elemental analysis, IR, TGA, UV-vis and magnetic susceptibility measurements. The binding properties of the complexes with CT-DNA were investigated by electronic absorption spectra. The intrinsic binding constants (K(b)) calculated from UV-vis absorption studies were 1.84 × 10(3) M(-1) and 3.1 × 10(3) M(-1) for complexes 1 and 2 respectively. Thermal denaturation has been systematically studied by spectrophotometric method and the calculated ΔT(m) was nearly 5 °C for each complex. All the results suggest that the interaction modes between the complexes and CT-DNA were electrostatic and/or groove binding. The redox behavior of the two complexes was investigated by cyclic voltammetry. Both complexes, in presence and absence of CT-DNA show a quasi-reversible wave corresponding to Cu(II)/Cu(I) redox couple. The change in E(1/2), ΔE and I(pc)/I(pa) ascertain the interaction of complexes 1 and 2 with CT-DNA. Further insight into the binding of complexes with CT-DNA has been made by gel electrophoresis, where the binding of complexes is confirmed through decreasing the mobility and intensity of DNA bands. In addition, the antitumor activity of the complexes was tested on two cancer cell lines; the breast cancer (MCF7) and the human hepatocellular carcinoma (HEPG2), as well as one normal cell line; the human normal melanocytes (HFB4). The results showed that complex 1 was more potent antitumor agent than complex 2. The in-vitro antimicrobial activity of the two complexes was carried out using the disc diffusion method against different species of pathogenic bacteria and fungi. The activity data showed that complex 2 was more active in inhibiting the growth of the tested organisms. Copyright © 2011 Elsevier B.V. All rights reserved.

  16. 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.

  17. 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.

  18. Ternary particles with extreme N/Z ratios from neutron-induced fission

    Energy Technology Data Exchange (ETDEWEB)

    Koster, U.; Faust, H.; Friedrichs, T.; Oberstedt, S.; Fioni, G.; Grob, M.; Ahmad, I. J.; Devlin, M.; Heinz, A.; Kondev, F. G.; Lauritsen, T.; Sarantites, D. G.; Siem, S.; Sobotka, L. G.; Sonzogni, A.

    2000-05-16

    The existing ternary fission models can well reproduce the yields of the most abundant light charged particles. However, these models tend to significantly overestimate the yields of ternary particles with an extreme N/Z ratio: {sup 3}He, {sup 11}Li, {sup 14}Be, etc. The experimental yields of these isotopes were investigated with the recoil separator LOHENGRIN down to a level of 10{sup {minus}10} per fission. Results from the fissioning systems {sup 233}U (n{sub th}, f), {sup 235}U(n{sub th},f), {sup 239}Pu(n{sub th},f) {sup 241}Pu(n{sub th},f) and {sup 245}Cm(n{sub th},f) are presented and the implications for the ternary fission models are discussed.

  19. Mechanism of ternary breakup in the reaction 197Au+197Au at 15A MeV

    International Nuclear Information System (INIS)

    Tian Junlong; Wu Xizhen; Li Zhuxia; Zhao Kai; Zhang Yingxun; Li Xian; Yan Shiwei

    2010-01-01

    The mechanism of the ternary breakup of the very heavy system 197 Au+ 197 Au at an energy of 15A MeV has been studied by using the improved quantum molecular dynamics model. The calculation results reproduce the characteristic features in ternary breakup events explored in a series of experiments; i.e., the masses of three fragments are comparable in size and the very fast, nearly collinear breakup of the colliding system is dominant in the ternary breakup events. Further, the evolution of the time scales of different ternary reaction modes and the behavior of mass distributions of three fragments with impact parameters are studied. The time evolution of the configurations of the composite reaction systems is also studied. We find that for most of the ternary breakup events with the features found in the experiments, the configuration of the composite system has two-preformed-neck shape. The study shows that those ternary breakup events having the characteristic features found in the experiments happen at relatively small impact parameter reactions, but not at peripheral reactions. The ternary breakup reaction at peripheral reactions belongs to binary breakup with a neck emission.

  20. 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.

  1. The ternary system nickel-boron-silicon

    International Nuclear Information System (INIS)

    Lugscheider, E.; Reimann, H.; Knotek, O.

    1975-01-01

    The ternary system Nickel-Boron-Silicon was established at 850 0 C by means of X-ray diffraction, metallographic and micro-hardness examinations. The well known binary nickel borides and silicides resp. were confirmed. In the boron-silicon system two binary phases, SiBsub(4-x) with x approximately 0.7 and SiB 6 were found the latter in equilibrium with the β-rhombohedral boron. Confirming the two ternary silicon borides a greater homogeneity range was found for Ni 6 Si 2 B, the phase Nisub(4,6)Si 2 B published by Uraz and Rundqvist can better be described by the formula Nisub(4.29)Si 2 Bsub(1.43). In relation to further investigations we measured melting temperatures in ternary Ni-10 B-Si alloys by differential thermoanalysis. (author)

  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. 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

  8. 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

  9. 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…

  10. 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

  11. 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

  12. 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

  13. 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...

  14. 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

  15. 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.

  16. 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

  17. 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

  18. Photocleavage of DNA by copper(II) complexes

    Indian Academy of Sciences (India)

    The chemistry of ternary and binary copper(II) complexes showing efficient visible lightinduced DNA cleavage activity is summarized in this article. The role of the metal in photo-induced DNA cleavage reactions is explored by designing complex molecules having a variety of ligands. Ternary copper(II) complexes with amino ...

  19. A Josephson ternary associative memory cell

    International Nuclear Information System (INIS)

    Morisue, M.; Suzuki, K.

    1989-01-01

    This paper describes a three-valued content addressable memory cell using a Josephson complementary ternary logic circuit named as JCTL. The memory cell proposed here can perform three operations of searching, writing and reading in ternary logic system. The principle of the memory circuit is illustrated in detail by using the threshold-characteristics of the JCTL. In order to investigate how a high performance operation can be achieved, computer simulations have been made. Simulation results show that the cycle time of memory operation is 120psec, power consumption is about 0.5 μW/cell and tolerances of writing and reading operation are +-15% and +-24%, respectively

  20. 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.

  1. Liquid-liquid equilibria for binary and ternary polymer solutions with PC-SAFT

    DEFF Research Database (Denmark)

    Lindvig, Thomas; Michelsen, Michael Locht; Kontogeorgis, Georgios

    2004-01-01

    concentration coexistence curves at fixed pressure and temperature. The algorithms automatically trace the entire liquid-liquid coexistence curves in steps by adjusting the step size, generating initial estimates, and subsequently solving the phase-equilibrium problem by a second-order method. The algorithms...... are used for investigating the correlative and predictive capabilities of the thermodynamic model PC-SAFT. The investigation shows that the model correlates well experimental LLE data for binary as well as ternary systems but further predicts the behavior of the ternary systems with reasonably good...

  2. Mean activity coefficient measurement and thermodynamic modelling of the ternary mixed electrolyte (MgCl_2 + glucose + water) system at T = 298.15 K

    International Nuclear Information System (INIS)

    Rouhi, Azam; Bagherinia, Mohammad Ali

    2015-01-01

    Highlights: • The main goal of the work is to provide precise thermodynamic data for the system. • The method used was potentiometric method. • Pitzer ion interaction model and modified TCPC model were used. • The mass fractions of glucose were (0, 10, 20, 30 and 40)%. • The ionic strengths were from 0.0010 to 6.0000 mol · kg"−"1. - Abstract: In this work, the mean activity coefficients of MgCl_2 in pure water and (glucose + water) mixture solvent were determined using a galvanic cell without liquid junction potential of type: (Mg"2"+ + ISE)|MgCl_2 (m), glucose (wt.%), H_2O (100 wt.%)|AgCl|Ag. The measurements were performed at T = 298.15 K. Total ionic strengths were from (0.0010 to 6.0000) mol · kg"−"1. The various (glucose + water) mixed solvents contained (0, 10, 20, 30 and 40)% mass fractions percentage of glucose respectively. The mean activity coefficients measured were correlated with Pitzer ion interaction model and the Pitzer adjustable parameters were determined. Then these parameters were used to calculate the thermodynamics properties for under investigated system. The results showed that Pitzer ion interaction model can satisfactory describe the investigated system. The modified three-characteristic-parameter correlation (TCPC) model was applied to correlate the experimental activity coefficient data for under investigation electrolyte system, too.

  3. 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

  4. 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

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

    DEFF Research Database (Denmark)

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

    2016-01-01

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

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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.

  13. 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.

  14. Phase diagrams of novel Tl{sub 4}SnSe{sub 4}–TlSbSe{sub 2}–Tl{sub 2}SnSe{sub 3} quasi-ternary system following DTA and X-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Barchiy, I.E.; Tatzkar, A.R. [Department of Chemistry, Uzhgorod National University, Pidgirna St., 46, Uzhgorod 88000 (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska St., 50, Lviv 79010 (Ukraine); Plucinski, K., E-mail: kpluc2006@wp.pl [Electronics Department, Military University Technology, Warsaw, Kaliskiego 2, Warsaw 00-908 (Poland)

    2016-06-25

    Phase relation in the Tl{sub 4}SnSe{sub 4}–TlSbSe{sub 2}–Tl{sub 2}SnSe{sub 3} quasiternary system were studied by the DTA and X-ray diffraction in combination with mathematical modeling. The phase diagrams of the Tl{sub 4}SnSe{sub 4}–TlSbSe{sub 2} and Tl{sub 2}SnSe{sub 3}–TlSbSe{sub 2} systems, the perspective views of the phase interaction in the ternary system, the liquidus surface projection, the isothermal section at 423 K were built for the first time. The Tl{sub 4}SnSe{sub 4}–TlSbSe{sub 2}–Tl{sub 2}SnSe{sub 3} system is of the invariant eutectic type and is characterized by the formation of limited solid solutions following initial ternary compounds. New complex compounds are not formed. - Highlights: • Two Tl{sub 4}SnSe{sub 4}–TlSbSe{sub 2},Tl{sub 2}SnSe{sub 3}–TlSbSe{sub 2} systems were explored. • Invariant processes in the ternary system were determined. • New complex compounds were not observed in ternary system.

  15. 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.

  16. Effect on strength of ternary alloying additions in L12 intermetallics

    International Nuclear Information System (INIS)

    Wu Yuanpang.

    1991-01-01

    The thermodynamic properties of {111} antiphase boundaries (APBs) as well as the site preference of ternary additions in an A 3 B intermetallic with L1 2 structure are studied, using a thermodynamic model. A survey of the results from a variety of ternary alloying additions to Ni 3 Al has shown that there is a conflict in the actual role which solid solution strengthening plays in the athermal increment of yield strength. For instance, a good quantitative agreement with linear concentration law is observed only in alloys with stoichiometric compositions but not in the general case of non-stoichiometric alloys. In the light of the possibility that micro-segregation could explain the experimental discrepancy, the author extends the binary solid solution strengthening theory to the ternary system in an L1 2 structure for the four real systems of Ni-Al-Si, Ni-Al-Ti, Ni-Al-Hf, and Ni-Al-V. It is found that ternary site preference plays an important role in the ternary solid solution strengthening theory with L1 2 structure. Good quantitative agreement was found between the calculated and experimentally measured strength for both stoichiometric and nonstoichiometric alloys

  17. First-principles study of ternary bcc alloys using special quasi-random structures

    International Nuclear Information System (INIS)

    Jiang Chao

    2009-01-01

    Using a combination of exhaustive enumeration and Monte Carlo simulated annealing, we have developed special quasi-random structures (SQSs) for ternary body-centered cubic (bcc) alloys with compositions of A 1 B 1 C 1 , A 2 B 1 C 1 , A 6 B 1 C 1 and A 2 B 3 C 3 , respectively. The structures possess local pair and multisite correlation functions that closely mimic those of the random bcc alloy. We employed the SQSs to predict the mixing enthalpies, nearest neighbor bond length distributions and electronic density of states of bcc Mo-Nb-Ta and Mo-Nb-V solid solutions. Our convergence tests indicate that even small-sized SQSs can give reliable results. Based on the SQS energetics, the predicting powers of the existing empirical ternary extrapolation models were assessed. The present results suggest that it is important to take into account the ternary interaction parameter in order to accurately describe the thermodynamic behaviors of ternary alloys. The proposed SQSs are quite general and can be applied to other ternary bcc alloys.

  18. 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.

  19. 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.

  20. 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

  1. 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.

  2. Intramolecular stacking interactions in ternary copper(II) complexes formed by a heteroaromatic amine and 9-[2-(2-phosphonoethoxy)ethyl]adenine, a relative of the antiviral nucleotide analogue 9-[2-(phosphonomethoxy)ethyl]adenine

    Czech Academy of Sciences Publication Activity Database

    Fernández-Botello, A.; Holý, Antonín; Moreno, V.; Sigel, H.

    2004-01-01

    Roč. 98, - (2004), s. 2114-2124 ISSN 0162-0134 R&D Projects: GA MŠk OC D20.002 Institutional research plan: CEZ:AV0Z4055905 Keywords : adenine nucleotide analogues * intramolecular equilibria * isomeric complexes Subject RIV: CC - Organic Chemistry Impact factor: 2.225, year: 2004

  3. 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.

  4. 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.

  5. Indacenodithienothiophene-Based Ternary Organic Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Gasparini, Nicola, E-mail: nicola.gasparini@fau.de [Institute of Materials for Electronics and Energy Technology (I-MEET), Friedrich-Alexander-University Erlangen-Nuremberg, Erlangen (Germany); García-Rodríguez, Amaranda [Macromolecular Chemistry Group (buwmakro), Institute for Polymer Technology, BergischeUniversität Wuppertal, Wuppertal (Germany); Prosa, Mario [Istituto per lo Studio dei Materiali Nanostrutturati (ISMN), Consiglio Nazionale delle Ricerche (CNR), Bologna (Italy); Bayseç, Şebnem; Palma-Cando, Alex [Macromolecular Chemistry Group (buwmakro), Institute for Polymer Technology, BergischeUniversität Wuppertal, Wuppertal (Germany); Katsouras, Athanasios; Avgeropoulos, Apostolos [Department of Materials Science Engineering, University of Ioannina, Ioannina (Greece); Pagona, Georgia; Gregoriou, Vasilis G. [Advent Technologies SA, Patras Science Park, Patra (Greece); National Hellenic Research Foundation (NHRF), Athens (Greece); Chochos, Christos L. [Department of Materials Science Engineering, University of Ioannina, Ioannina (Greece); Advent Technologies SA, Patras Science Park, Patra (Greece); Allard, Sybille; Scherf, Ulrich [Macromolecular Chemistry Group (buwmakro), Institute for Polymer Technology, BergischeUniversität Wuppertal, Wuppertal (Germany); Brabec, Christoph J. [Institute of Materials for Electronics and Energy Technology (I-MEET), Friedrich-Alexander-University Erlangen-Nuremberg, Erlangen (Germany); Bavarian Center for Applied Energy Research (ZAE Bayern), Erlangen (Germany); Ameri, Tayebeh, E-mail: nicola.gasparini@fau.de [Institute of Materials for Electronics and Energy Technology (I-MEET), Friedrich-Alexander-University Erlangen-Nuremberg, Erlangen (Germany)

    2017-01-13

    One of the key aspects to achieve high efficiency in ternary bulk-hetorojunction solar cells is the physical and chemical compatibility between the donor materials. Here, we report the synthesis of a novel conjugated polymer (P1) containing alternating pyridyl[2,1,3]thiadiazole between two different donor fragments, dithienosilole and indacenodithienothiophene (IDTT), used as a sensitizer in a host system of indacenodithieno[3,2-b]thiophene,2,3-bis(3-(octyloxy)phenyl)quinoxaline (PIDTTQ) and [6,6]-phenyl C{sub 70} butyric acid methyl ester (PC{sub 71}BM). We found that the use of the same IDTT unit in the host and guest materials does not lead to significant changes in the morphology of the ternary blend compared to the host binary. With the complementary use of optoelectronic characterizations, we found that the ternary cells suffer from a lower mobility-lifetime (μτ) product, adversely impacting the fill factor. However, the significant light harvesting in the near infrared region improvement, compensating the transport losses, results in an overall power conversion efficiency enhancement of ~7% for ternary blends as compared to the PIDTTQ:PC{sub 71}BM devices.

  6. Self-triggered coordination with ternary controllers

    NARCIS (Netherlands)

    De Persis, Claudio; Frasca, Paolo

    2012-01-01

    This paper regards coordination of networked systems with ternary controllers. We develop a hybrid coordination system which implements a self-triggered communication policy, based on polling the neighbors upon need. We prove that the proposed scheme ensures finite-time convergence to a neighborhood

  7. Ternary gradient metal-organic frameworks.

    Science.gov (United States)

    Liu, Chong; Rosi, Nathaniel L

    2017-09-08

    Gradient MOFs contain directional gradients of either structure or functionality. We have successfully prepared two ternary gradient MOFs based on bMOF-100 analogues, namely bMOF-100/102/106 and bMOF-110/100/102, via cascade ligand exchange reactions. The cubic unit cell parameter discrepancy within an individual ternary gradient MOF crystal is as large as ∼1 nm, demonstrating the impressive compatibility and flexibility of the component MOF materials. Because of the presence of a continuum of unit cells, the pore diameters within individual crystals also change in a gradient fashion from ∼2.5 nm to ∼3.0 nm for bMOF-100/102/106, and from ∼2.2 nm to ∼2.7 nm for bMOF-110/100/102, indicating significant porosity gradients. Like previously reported binary gradient MOFs, the composition of the ternary gradient MOFs can be easily controlled by adjusting the reaction conditions. Finally, X-ray diffraction and microspectrophotometry were used to analyse fractured gradient MOF crystals by comparing unit cell parameters and absorbance spectra at different locations, thus revealing the profile of heterogeneity (i.e. gradient distribution of properties) and further confirming the formation of ternary gradient MOFs.

  8. TERNARY ALLOYS OF URANIUM, COLUMBIUM, AND ZIRCONIUM

    Science.gov (United States)

    Foote, F.G.

    1960-08-01

    Ternary alloys of uranium are described which are useful as neutron- reflecting materials in a fast neutron reactor. They are especially resistant to corrosion caused by oxidative processes of gascous or aqueous origin and comprise uranium as the predominant metal with zirconiunn and niobium wherein the total content of the minor alloying elements is between 2 and 8% by weight.

  9. Does Science Also Prefer a Ternary Pattern?

    Science.gov (United States)

    Pogliani, L.; Klein, D. J.; Balaban, A. T.

    2006-01-01

    Through the importance of the number three in our culture and the strange preference for a ternary pattern of our nature one can perceive how and why number theory degraded to numerology. The strong preference of our minds for simple patterns can be read as the key to understanding not only the development of numerology, but also why scientists…

  10. Angular distribution in ternary cold fission

    International Nuclear Information System (INIS)

    Delion, D.S.; J.W. Goethe Univ., Frankfurt; Sandulescu, A.; J.W. Goethe Univ., Frankfurt; Greiner, W.

    2003-01-01

    We describe the spontaneous ternary cold fission of 252 Cf, accompanied by 4 He, 10 Be and 14 C. The light cluster decays from the first resonant eigenstate in the Coulomb potential plus a harmonic oscillator potential. We have shown that the angular distribution of the emitted light particle is strongly connected with its deformation and the equatorial distance. (author)

  11. Superconducting state parameters of ternary metallic glasses

    Indian Academy of Sciences (India)

    Administrator

    to binary metallic glasses. They are of interest since third element can modify the physical properties of binary metallic glasses and can also be used as a probe to study the host. ..... conducting nature in the present case. When we. Figure 6. Variation of transition temperature (TC) with valance (Z) of ternary metallic glasses.

  12. separation of strontium and cesium from ternary and quaternary lithium chloride-potassium chloride salts via melt crystallization

    Directory of Open Access Journals (Sweden)

    Ammon N. Williams

    2015-12-01

    Full Text Available Separation of cesium chloride (CsCl and strontium chloride (SrCl2 from the lithium chloride-potassium chloride (LiCl-KCl salt was studied using a melt crystallization process similar to the reverse vertical Bridgeman growth technique. A ternary SrCl2-LiCl-KCl salt was explored at similar growth rates (1.8–5 mm/h and compared with CsCl ternary results to identify similarities. Quaternary experiments were also conducted and compared with the ternary cases to identify trends and possible limitations to the separations process. In the ternary case, as much as 68% of the total salt could be recycled per batch process. In the quaternary experiments, separation of Cs and Sr was nearly identical at the slower rates; however, as the growth rate increased, SrCl2 separated more easily than CsCl. The quaternary results show less separation and rate dependence than in both ternary cases. As an estimated result, only 51% of the total salt could be recycled per batch. Furthermore, two models have been explored to further understand the growth process and separation. A comparison of the experimental and modeling results reveals that the nonmixed model fits reasonably well with the ternary and quaternary data sets. A dimensional analysis was performed and a correlation was identified to semipredict the segregation coefficient.

  13. Separation of strontium and cesium from ternary and quaternary lithium chloride-potassium chloride salts via melt crystallization

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Ammon n.; Pack, Michael [Dept. of Mechanical and Nuclear Engineering, Virginia Commonwealth University, Richmond (United States); Phongikaroon, Spathorn [Dept. of Chemical and Materials Engineering and Nuclear Engineering Program, University of Idaho, Idaho Falls (United States)

    2015-12-15

    Separation of cesium chloride (CsCl) and strontium chloride (SrCl{sub 2}) from the lithium chloride-potassium chloride (LiCl-KCl) salt was studied using a melt crystallization process similar to the reverse vertical Bridgeman growth technique. A ternary SrCl2-LiCl-KCl salt was explored at similar growth rates (1.8-5 mm/h) and compared with CsCl ternary results to identify similarities. Quaternary experiments were also conducted and compared with the ternary cases to identify trends and possible limitations to the separations process. In the ternary case, as much as 68% of the total salt could be recycled per batch process. In the quaternary experiments, separation of Cs and Sr was nearly identical at the slower rates; however, as the growth rate increased, SrCl{sub 2} separated more easily than CsCl. The quaternary results show less separation and rate dependence than in both ternary cases. As an estimated result, only 51% of the total salt could be recycled per batch. Furthermore, two models have been explored to further understand the growth process and separation. A comparison of the experimental and modeling results reveals that the nonmixed model fits reasonably well with the ternary and quaternary data sets. A dimensional analysis was performed and a correlation was identified to semipredict the segregation coefficient.

  14. 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.

  15. 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...

  16. PMGA and its application in area and power optimization for ternary FPRM circuit

    International Nuclear Information System (INIS)

    Wang Pengjun; Li Kangping; Zhang Huihong

    2016-01-01

    Based on the research of population migration algorithms (PMAs), a population migration genetic algorithm (PMGA) is proposed, combining a PMA with a genetic algorithm. A scheme of area and power optimization for a ternary FPRM circuit is proposed by using the PMGA. Firstly, according to the ternary FPRM logic function expression, area and power estimation models are established. Secondly, the PMGA is used to search for the best area and power polarity. Finally, 10 MCNC Benchmark circuits are used to verify the effectiveness of the proposed method. The results show that the ternary FPRM circuits optimized by the PMGA saved 13.33% area and 20.00% power on average than the corresponding FPRM circuits optimized by a whole annealing genetic algorithm. (paper)

  17. Design of a novel quantum reversible ternary up-counter

    Science.gov (United States)

    Houshmand, Pouran; Haghparast, Majid

    2015-08-01

    Reversible logic has been recently considered as an interesting and important issue in designing combinational and sequential circuits. The combination of reversible logic and multi-valued logic can improve power dissipation, time and space utilization rate of designed circuits. Only few works have been reported about sequential reversible circuits and almost there are no paper exhibited about quantum ternary reversible counter. In this paper, first we designed 2-qutrit and 3-qutrit quantum reversible ternary up-counters using quantum ternary reversible T-flip-flop and quantum reversible ternary gates. Then we proposed generalized quantum reversible ternary n-qutrit up-counter. We also introduced a new approach for designing any type of n-qutrit ternary and reversible counter. According to the results, we can conclude that applying second approach quantum reversible ternary up-counter is better than the others.

  18. 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.

  19. 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.

  20. 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

  1. 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

  2. Kinetics of radiation-induced segregation in ternary alloys

    International Nuclear Information System (INIS)

    Lam, N.O.; Kumar, A.; Wiedersich, H.

    1982-01-01

    Model calculations of radiation-induced segregation in ternary alloys have been performed, using a simple theory. The theoretical model describes the coupling between the fluxes of radiation-induced defects and alloying elements in an alloy A-B-C by partitioning the defect fluxes into those occurring via A-, B-, and C-atoms, and the atom fluxes into those taking place via vacancies and interstitials. The defect and atom fluxes can be expressed in terms of concentrations and concentration gradients of all the species present. With reasonable simplifications, the radiation-induced segregation problem can be cast into a system of four coupled partial-differential equations, which can be solved numerically for appropriate initial and boundary conditions. Model calculations have been performed for ternary solid solutions intended to be representative of Fe-Cr-Ni and Ni-Al-Si alloys under various irradiation conditions. The dependence of segregation on both the alloy properties and the irradiation variables, e.g., temperature and displacement rate, was calculated. The sample calculations are in good qualitative agreement with the general trends of radiation-induced segregation observed experimentally

  3. 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...

  4. 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.

  5. 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

  6. 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)

  7. Synthesis and application of a ternary composite of clay, saw-dust and peanut husks in heavy metal adsorption.

    Science.gov (United States)

    Mungondori, Henry H; Mtetwa, Sandile; Tichagwa, Lilian; Katwire, David M; Nyamukamba, Pardon

    2017-05-01

    The adsorption of a multi-component system of ferrous, chromium, copper, nickel and lead on single, binary and ternary composites was studied. The aim of the study was to investigate whether a ternary composite of clay, peanut husks (PH) and saw-dust (SD) exhibited a higher adsorption capacity than that of a binary system of clay and SD as well as a single component adsorbent of PH alone. The materials were used in their raw state without any chemical modifications. This was done to retain the cost effective aspect of the naturally occurring adsorbents. The adsorption capacities of the ternary composite for the heavy metals Fe 2+ , Cr 3+ , Cu 2+ , Ni 2+ and Pb 2+ were 41.7 mg/g, 40.0 mg/g, 25.5 mg/g, 41.5 mg/g and 39.0 mg/g, respectively. It was found that the ternary composite exhibited excellent and enhanced adsorption capacity compared with both a binary and single adsorbent for the heavy metals Fe 2+ , Ni 2+ and Cr 3+ . Characterization of the ternary composites was done using Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA). Kinetic models and adsorption isotherms were also studied. The pseudo second order kinetic model and the Langmuir adsorption isotherm best described the adsorption mechanisms for the ternary composite towards each of the heavy metal ions.

  8. 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.

  9. Ebulliometric determination and prediction of (vapor + liquid) equilibria for binary and ternary mixtures containing alcohols (C{sub 1}-C{sub 4}) and dimethyl carbonate

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Hiroyuki, E-mail: matsuda@chem.cst.nihon-u.ac.jp [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Fukano, Makoto; Kikkawa, Shinichiro [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Constantinescu, Dana [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany); Kurihara, Kiyofumi; Tochigi, Katsumi; Ochi, Kenji [Department of Materials and Applied Chemistry, Nihon University, 1-8 Kanda Surugadai, Chiyoda-ku, Tokyo 101-8308 (Japan); Gmehling, Juergen [Carl von Ossietzky Universitaet Oldenburg, Technische Chemie, D-26111 Oldenburg (Germany)

    2012-01-15

    Highlights: > The VLE behavior of systems containing dimethyl carbonate (DMC) was investigated. > VLE data for ternary and binary mixtures containing alcohol and DMC were measured. > Several activity coefficient models were used for data reduction or prediction. > Valley line, i.e., distillation boundary, was observed for the ternary mixture. > Residue curves were calculated to investigate composition profile for distillation. - Abstract: (Vapor + liquid) equilibrium (VLE) data for a ternary mixture, namely {l_brace}methanol + propan-1-ol + dimethyl carbonate (DMC){r_brace}, and four binary mixtures, namely an {l_brace}alcohol (C{sub 3} or C{sub 4}) + DMC{r_brace}, containing the binary constituent mixtures of the ternary mixture, were measured at p = (40.00 to 93.32) kPa using a modified Swietoslawski-type ebulliometer. The experimental data for the binary systems were correlated using the Wilson model. The Wilson model was also applied to the ternary system to predict the VLE behavior using parameters from the binary mixtures. The modified UNIFAC (Dortmund) model was also tested for the predictions of the VLE behavior of the binary and ternary mixtures. In addition, the experimental VLE data for the ternary and constituent binary mixtures were correlated using the extended Redlich-Kister (ERK) model, which can completely represent the azeotropic points. For the ternary system, a comparison of the experimental and the predicted or correlated boiling points obtained using the Wilson and ERK models showed that the ERK model is more accurate. The valley line, i.e., the curve which divides the patterns of vapor-liquid tie lines, was found in the (methanol + propan-1-ol + DMC) system. This valley line could be represented by the ERK model. Finally, the composition profile for simple distillation of this ternary mixture was obtained by analysis of the residue curves from the estimated Wilson parameters of the constituent binary mixtures.

  10. Ebulliometric determination and prediction of (vapor + liquid) equilibria for binary and ternary mixtures containing alcohols (C1-C4) and dimethyl carbonate

    International Nuclear Information System (INIS)

    Matsuda, Hiroyuki; Fukano, Makoto; Kikkawa, Shinichiro; Constantinescu, Dana; Kurihara, Kiyofumi; Tochigi, Katsumi; Ochi, Kenji; Gmehling, Juergen

    2012-01-01

    Highlights: → The VLE behavior of systems containing dimethyl carbonate (DMC) was investigated. → VLE data for ternary and binary mixtures containing alcohol and DMC were measured. → Several activity coefficient models were used for data reduction or prediction. → Valley line, i.e., distillation boundary, was observed for the ternary mixture. → Residue curves were calculated to investigate composition profile for distillation. - Abstract: (Vapor + liquid) equilibrium (VLE) data for a ternary mixture, namely {methanol + propan-1-ol + dimethyl carbonate (DMC)}, and four binary mixtures, namely an {alcohol (C 3 or C 4 ) + DMC}, containing the binary constituent mixtures of the ternary mixture, were measured at p = (40.00 to 93.32) kPa using a modified Swietoslawski-type ebulliometer. The experimental data for the binary systems were correlated using the Wilson model. The Wilson model was also applied to the ternary system to predict the VLE behavior using parameters from the binary mixtures. The modified UNIFAC (Dortmund) model was also tested for the predictions of the VLE behavior of the binary and ternary mixtures. In addition, the experimental VLE data for the ternary and constituent binary mixtures were correlated using the extended Redlich-Kister (ERK) model, which can completely represent the azeotropic points. For the ternary system, a comparison of the experimental and the predicted or correlated boiling points obtained using the Wilson and ERK models showed that the ERK model is more accurate. The valley line, i.e., the curve which divides the patterns of vapor-liquid tie lines, was found in the (methanol + propan-1-ol + DMC) system. This valley line could be represented by the ERK model. Finally, the composition profile for simple distillation of this ternary mixture was obtained by analysis of the residue curves from the estimated Wilson parameters of the constituent binary mixtures.

  11. 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.

  12. 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...

  13. 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

  14. 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

  15. 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.)

  16. Synthesis, structural modelling and luminescence of a novel erbium(III) complex with 2,4-nonanedione and 2,2‧-bipyridine ligands for chitosan matrices doping

    Science.gov (United States)

    Martín-Ramos, P.; Chamorro-Posada, P.; Ramos Silva, M.; Pereira da Silva, P. S.; Martín, I. R.; Lahoz, F.; Lavín, V.; Martín-Gil, J.

    2015-03-01

    We report the synthesis, the Sparkle/PM7 semi-empirical quantum model for the ground state geometry and the absorption/luminescent properties of the Er3+ ternary complex [Er(nd)3(bipy)] (where Hnd is 2,4-nonanedione and bipy is 2,2‧-bipyridine). The solid-state electronic absorption spectra and the photoluminescent spectra show long-wavelength 4f-4f transitions which provide a potential use of the compound as a NIR-emitting material for the doping of polymer-based matrices for waveguides or for bio-analytical applications. The dispersion of the novel complex in a biocompatible chitosan film has been assessed.

  17. 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

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Protein-mediated efficient synergistic "antenna effect" in a ternary system in D₂O medium.

    Science.gov (United States)

    Ghorai, Shyamal Kr; Samanta, Swarna Kamal; Mukherjee, Manini; Ghosh, Sanjib

    2012-08-16

    A ternary system consisting of a protein, catechin (either + or - epimer), and Tb(III) in suitable aqueous buffer medium at physiological pH (= 6.8) has been shown to exhibit highly efficient "antenna effect". Steady state and time-resolved emission studies of each component in the binary complexes (protein with Tb(III) and (+)- or (-)-catechin with Tb(III)) and the ternary systems along with the molecular docking studies reveal that the efficient sensitization could be ascribed to the effective shielding of microenvironment of Tb(III) from O-H oscillator and increased Tb-C (+/-) interaction in the ternary systems in aqueous medium. The ternary system exhibits protein-mediated efficient antenna effect in D(2)O medium due to synergistic ET from both the lowest ππ* triplet state of Trp residue in protein and that of catechin apart from protection of the Tb(III) environment from matrix vibration. The simple system consisting of (+)- or (-)-catechin and Tb(III) in D(2)O buffer at pH 6.8 has been prescribed to be a useful biosensor.

  3. Evaluation of ΔGsub(f) values for unstable compounds: a Fortran program for the calculation of ternary phase equilibria

    International Nuclear Information System (INIS)

    Throop, G.J.; Rogl, P.; Rudy, E.

    1978-01-01

    A Fortran IV program was set up for the calculation of phase equilibria and tieline distributions in ternary systems of the type: transition metal-transition metal-nonmetal (interstitial type of solid solutions). The method offers the possibility of determining the thermodynamic values for unstable compounds through their influence upon ternary phase equilibria. The variation of the free enthalpy of formation of ternary solid solutions is calculated as a function of nonmetal content, thus describing the actual curvature of the phase boundaries. The integral and partial molar free enthalpies of formation of binary nonstoichiometric compounds and of phase solutions are expressed as analytical functions of the nonmetal content within their homogeneity range. The coefficient of these analytical expressions are obtained by the use either of the Wagner-Schottky vacancy model or polynomials second order in composition (parabolic approach). The free energy of formation, ΔGsub(f) has been calculated for the systems Ti-C, Zr-C, and Ta-C. Calculations of the ternary phase equilibria yielded the values for ΔGsub(f) for the unstable compounds Ti 2 C at 1500 0 C and Zr 2 C at 1775 0 C of -22.3 and 22.7 kcal g atom metal respectively. These values were used for the calculation of isothermal sections within the ternary systems Ti-Ta-C (at 1500 0 C) and Zr-Ta-C (at 1775 0 C). The ideal case of ternary phase solutions is extended to regular solutions. (author)

  4. 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.

  5. 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)

  6. 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.

  7. The ternary system nickel-nobium-carbon

    International Nuclear Information System (INIS)

    Stadelmaier, H.H.; Fiedler, M.L.

    1975-01-01

    The ternary system nickel-niobium-carbon was studied by metallographic and X-ray diffraction methods to produce a liquidus projection and an isothermal section at 1,100 0 C. The liquidus projection is dominated by a wide field of primary NbC that extends far into the nickel corner of the composition triangle. Only one ternary compound is observed in this system, an eta-carbide formed in a peritectoid reaction. It has a narrow homogeneity range at Ni 2 Nb 4 C, and its lattice constant in alloys quenched from 1,100 0 C varies between 11.659 and 11.667 A. No eta-carbide Ni 3 Nb 3 C or Ni 6 Nb 6 could be detected. (orig.) [de

  8. 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...

  9. 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.

  10. 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.

  11. 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

  12. 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

  13. Artificial Lipid Membrane Permeability Method for Predicting Intestinal Drug Transport: Probing the Determining Step in the Oral Absorption of Sulfadiazine; Influence of the Formation of Binary and Ternary Complexes with Cyclodextrins.

    Science.gov (United States)

    Delrivo, Alicia; Aloisio, Carolina; Longhi, Marcela R; Granero, Gladys

    2018-04-01

    We propose an in vitro permeability assay by using a modified lipid membrane to predict the in vivo intestinal passive permeability of drugs. Two conditions were tested, one with a gradient pH (pH 5.5 donor/pH 7.4 receptor) and the other with an iso-pH 7.4. The predictability of the method was established by correlating the obtained apparent intestinal permeability coefficients (P app ) and the oral dose fraction absorbed in humans (f a ) of 16 drugs with different absorption properties. The P app values correlated well with the absorption rates under the two conditions, and the method showed high predictability and good reproducibility. On the other hand, with this method, we successfully predicted the transport characteristics of oral sulfadiazine (SDZ). Also, the tradeoff between the increase in the solubility of SDZ by its complex formation with cyclodextrins and/or aminoacids and its oral permeability was assessed. Results suggest that SDZ is transported through the gastrointestinal epithelium by passive diffusion in a pH-dependent manner. These results support the classification of SDZ as a high/low borderline permeability compound and are in agreement with the Biopharmaceutics Classification Systems (BCS). This conclusion is consistent with the in vivo pharmacokinetic properties of SDZ.

  14. 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

  15. 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.

  16. Interaction of Zn(II) with hematite nanoparticles and microparticles: Part 2. ATR-FTIR and EXAFS study of the aqueous Zn(II)/oxalate/hematite ternary system.

    Science.gov (United States)

    Ha, Juyoung; Trainor, Thomas P; Farges, François; Brown, Gordon E

    2009-05-19

    Sorption of Zn(II) to hematite nanoparticles (HN) (av diam=10.5 nm) and microparticles (HM) (av diam=550 nm) was studied in the presence of oxalate anions (Ox2-(aq)) in aqueous solutions as a function of total Zn(II)(aq) to total Ox2-(aq) concentration ratio (R=[Zn(II)(aq)]tot/[Ox2-(aq)]tot) at pH 5.5. Zn(II) uptake is similar in extent for both the Zn(II)/Ox/HN and Zn(II)/Ox/HM ternary systems and the Zn(II)/HN binary system at [Zn(II)(aq)](tot)system than for the Zn(II)/Ox/HM ternary and the Zn(II)/HN and Zn(II)/HM binary systems at [Zn(II)(aq)]tot>4 mM. In contrast, Zn(II) uptake for the Zn(II)/HM binary system is a factor of 2 greater than that for the Zn(II)/Ox/HM and Zn(II)/Ox/HN ternary systems and the Zn(II)/HN binary system at [Zn(II)(aq)]totternary system at both R values examined (0.16 and 0.68), attenuated total reflectance Fourier transform infrared (ATR-FTIR) results are consistent with the presence of inner-sphere oxalate complexes and outer-sphere ZnOx(aq) complexes, and/or type A ternary complexes. In addition, extended X-ray absorption fine structure (EXAFS) spectroscopic results suggest that type A ternary surface complexes (i.e., >O2-Zn-Ox) are present. In the Zn(II)/Ox/HN ternary system at R=0.15, ATR-FTIR results indicate the presence of inner-sphere oxalate and outer-sphere ZnOx(aq) complexes; the EXAFS results provide no evidence for inner-sphere Zn(II) complexes or type A ternary complexes. In contrast, ATR-FTIR results for the Zn/Ox/HN sample with R = 0.68 are consistent with a ZnOx(s)-like surface precipitate and possibly type B ternary surface complexes (i.e., >O2-Ox-Zn). EXAFS results are also consistent with the presence of ZnOx(s)-like precipitates. We ascribe the observed increase of Zn(II)(aq) uptake in the Zn(II)/Ox/HN ternary system at [Zn(II)(aq)]tot>or=4 mM relative to the Zn(II)/Ox/HM ternary system to formation of a ZnOx(s)-like precipitate at the hematite nanoparticle/water interface.

  17. 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

  18. 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

  19. 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

  20. Design of ternary clocked adiabatic static random access memory

    International Nuclear Information System (INIS)

    Wang Pengjun; Mei Fengna

    2011-01-01

    Based on multi-valued logic, adiabatic circuits and the structure of ternary static random access memory (SRAM), a design scheme of a novel ternary clocked adiabatic SRAM is presented. The scheme adopts bootstrapped NMOS transistors, and an address decoder, a storage cell and a sense amplifier are charged and discharged in the adiabatic way, so the charges stored in the large switch capacitance of word lines, bit lines and the address decoder can be effectively restored to achieve energy recovery during reading and writing of ternary signals. The PSPICE simulation results indicate that the ternary clocked adiabatic SRAM has a correct logic function and low power consumption. Compared with ternary conventional SRAM, the average power consumption of the ternary adiabatic SRAM saves up to 68% in the same conditions. (semiconductor integrated circuits)