Multicritical points in the mixed ferromagnetic-ferrimagnetic ternary alloy with a single-ion anisotropy

NASA Astrophysics Data System (ADS)

Bobák, A.; Abubrig, F. O.; Balcerzak, T.

2003-12-01

The phase diagram of the ABpC1-p ternary alloy consisting of Ising spins SA=3/2, SB=1, and SC=5/2 in the presence of a single-ion anisotropy is investigated by the use of a mean-field theory based on the Bogoliubov inequality for the Gibbs free energy. To simulate the structure of the ternary metal Prussian blue analog such as (NiIIpMnII1-p)1.5[CrIII(CN)6]ṡzH2O, we assume that the A and X (either B or C) ions are alternately connected and the couplings between the A and X ions include both ferromagnetic (JAB>0) and antiferromagnetic (JAC<0) interactions. At the finite temperatures by changing values of the parameters of the model many different types of phase diagrams are obtained, including a variety of multicritical points such as tricritical points, fourth-order point, critical end points, isolated critical points, and triple points.

Mutual influence between triel bond and cation-π interactions: an ab initio study

NASA Astrophysics Data System (ADS)

Esrafili, Mehdi D.; Mousavian, Parisasadat

2017-12-01

Using ab initio calculations, the cooperative and solvent effects on cation-π and B...N interactions are studied in some model ternary complexes, where these interactions coexist. The nature of the interactions and the mechanism of cooperativity are investigated by means of quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI) index and natural bond orbital analysis. The results indicate that all cation-π and B...N binding distances in the ternary complexes are shorter than those of corresponding binary systems. The QTAIM analysis reveals that ternary complexes have higher electron density at their bond critical points relative to the corresponding binary complexes. In addition, according to the QTAIM analysis, the formation of cation-π interaction increases covalency of B...N bonds. The NCI analysis indicates that the cooperative effects in the ternary complexes make a shift in the location of the spike associated with each interaction, which can be regarded as an evidence for the reinforcement of both cation-π and B...N interactions in these systems. Solvent effects on the cooperativity of cation-π and B...N interactions are also investigated.

Development of interatomic potential of Ge(1- x - y )Si x Sn y ternary alloy semiconductors for classical lattice dynamics simulation

NASA Astrophysics Data System (ADS)

Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu

2018-04-01

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

Ternary particle yields in 249Cf(nth,f)

NASA Astrophysics Data System (ADS)

Tsekhanovich, I.; Büyükmumcu, Z.; Davi, M.; Denschlag, H. O.; Gönnenwein, F.; Boulyga, S. F.

2003-03-01

An experiment measuring ternary particle yields in 249Cf(nth,f) was carried out at the high flux reactor of the Institut Laue-Langevin using the Lohengrin recoil mass separator. Parameters of energy distributions were determined for 27 ternary particles up to 30Mg and their yields were calculated. The yields of 17 further ternary particles were estimated on the basis of the systematics developed. The heaviest particles observed in the experiment are 37Si and 37S; their possible origin is discussed.

Thermodynamic Properties of Liquid Silver-Antimony-Tin Alloys Determined from Electrochemical and Calorimetric Measurements

NASA Astrophysics Data System (ADS)

Łapsa, Joanna; Onderka, Bogusław

2016-08-01

The thermodynamic properties of liquid Ag-Sb-Sn alloys were obtained through use of the drop solution calorimetric method and electromotive force (emf) measurements of galvanic cells with a yttria stabilized zirconia (YSZ) solid electrolyte. The experiments were carried out along Ag0.25Sb0.75, Ag0.5Sb0.5 and Ag0.75Sb0.25 sections of the ternary system in the temperature range from 973 K to 1223 K. From the measured emf, the tin activity in liquid solutions of Ag-Sb-Sn was determined for the first time. The partial and integral enthalpy of mixing were determined from calorimetric measurements at two temperatures. These measurements were performed along two cross-sections: Sb0.5Sn0.5 at 912 K and 1075 K, and Ag0.75Sb0.25 at 1075 K. Both experimental data sets were used to find ternary interaction parameters by applying the Redlich-Kister-Muggianu model of the substitutional solution. Consequently, the set of parameters describing the thermodynamic properties of the liquid phase was derived.

Computer Simulation of Energy Parameters and Magnetic Effects in Fe-Si-C Ternary Alloys

NASA Astrophysics Data System (ADS)

Ridnyi, Ya. M.; Mirzoev, A. A.; Mirzaev, D. A.

2018-06-01

The paper presents ab initio simulation with the WIEN2k software package of the equilibrium structure and properties of silicon and carbon atoms dissolved in iron with the body-centered cubic crystal system of the lattice. Silicon and carbon atoms manifest a repulsive interaction in the first two nearest neighbors, in the second neighbor the repulsion being stronger than in the first. In the third and next-nearest neighbors a very weak repulsive interaction occurs and tends to zero with increasing distance between atoms. Silicon and carbon dissolution reduces the magnetic moment of iron atoms.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias

2015-08-26

The aim of our 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. 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 formore » 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. Finally, 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.« less

Mixing effects in a ternary Hf-Zr-Ni metallic melt

NASA Astrophysics Data System (ADS)

Nowak, B.; Holland-Moritz, D.; Yang, F.; Evenson, Z.; Meyer, A.

2018-03-01

We study the effect of the substitution of Zr by Hf on the dynamical behavior in the Zr36Ni64 melt. A reduced measured self-diffusion coefficient and a higher measured melt viscosity for an increased amount of Hf were observed. The ternary Hf10Zr25Ni65 melt, which exhibits a pronounced deviation from Arrhenius behavior over a studied temperature range of 550 K, can be accurately described by the scaling law of mode-coupling theory (MCT) with almost equal parameters for the self-diffusion and the viscosity. Although we only substitute alloy components with a nearly equal atomic size and the measured overall packing fraction remains almost unchanged, the dynamics in Hf10Zr25Ni65 are slower compared to Zr36Ni64 . This corresponds also to a higher critical temperature Tc and might be induced by different chemical interactions in the melts. The increased Tc results in a significantly smaller difference between liquidus and critical temperature Δ TLC=TL-Tc for the ternary melt in comparison with Zr36Ni64 , which may favor the glass formation in the Hf10Zr25Ni65 melt.

Some aspects of multicomponent excess free energy models with subregular binaries

NASA Astrophysics Data System (ADS)

Cheng, Weiji; Ganguly, Jibamitra

1994-09-01

We have shown that two of the most commonly used multicomponent formulations of excess Gibbs free energy of mixing, those by WOHL (1946, 1953) and REDLICH and KISTER (1948), are formally equivalent if the binaries are constrained to have subregular properties, and also that other subregular multicomponent formulations developed in the mineralogical and geochemical literature are equivalent to, or higher order extensions of, these formulations. We have also presented a compact derivation of a multicomponent subregular solution leading to the same expression as derived by HELFFRICH and WOOD (1989). It is shown that Wohl's multicomponent formulation involves combination of binary excess free energies, which are calculated at compositions obtained by normal projection of the multicomponent composition onto the bounding binary joins, and is, thus, equivalent to the formulation developed by MUGGIANU et al. (1975). Finally, following the lead of HILLERT (1980), we have explored the limiting behavior of regular and subregular ternary solutions when a pair of components become energetically equivalent, and have, thus, derived an expression for calculating the ternary interaction parameter in a ternary solution from a knowledge of the properties of the bounding binaries, when one of these binaries is nearly ideal.

Experimental investigation of nearly monodispersed ternary Mn_{0.5}Zn_{0.5}Fe_{2}O_{4} magnetic fluid

NASA Astrophysics Data System (ADS)

Parekh, K.; Upadhyay, R. V.; Mehta, R. V.; Aswal, V. K.

2008-03-01

The experimental investigations of a nearly monodispersed magnetic fluid, containing a ternary Mn_{0.5}Zn_{0.5}Fe_{2}O_{4} (MZ5) magnetic fluid, are carried out using XRD, TEM, Small Angle Neutron Scattering (SANS) and a SQUID magnetometer. The XRD and TEM measurements give the particle size to be 7.5 and 8.4 nm respectively, and confirms the single phase cubic spinel structure. The size distribution retrieved from TEM is found to be very narrow (<10{%}). Room temperature magnetic measurement fits with the Langevin's function modified for the particle size distribution as well as for the particle-particle interaction parameter. M(H)-measurements as a function of field for different temperatures show that the system is superparamagnetic at room temperature and develops coercivity at 5 K. Figs 4, Refs 12.

Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system.

PubMed

Özsoy, Hasan; Uras-Aytemiz, Nevin; Balcı, F Mine

2017-12-21

Nine minima were found on the intermolecular potential energy surface for the ternary system HNO 3 (CH 3 OH) 2 at the MP2/aug-cc-pVDZ level of theory. The cooperative effect, which is a measure of the hydrogen-bonding strength, was probed in these nine conformations of HNO 3 …(CH 3 OH) 2 . The results are discussed here in terms of structures, energetics, infrared vibrational frequencies, and topological parameters. The cooperative effect was observed to be an important contributor to the total interaction energies of the cyclic conformers of HNO 3 …(CH 3 OH) 2 , meaning that it cannot be neglected in simulations in which the pair-additive potential is applied. Graphical abstract The H-bonding behavior of various conformations of the HNO 3 (CH 3 OH) 2 trimer was investigated.

Applicability of Separation Potentials to Determining the Parameters of Cascade Efficiency in Enrichment of Ternary Mixtures

NASA Astrophysics Data System (ADS)

Palkin, V. A.; Igoshin, I. S.

2017-01-01

The separation potentials suggested by various researchers for separating multicomponent isotopic mixtures are considered. An estimation of their applicability to determining the parameters of the efficiency of enrichment of a ternary mixture in a cascade with an optimum scheme of connection of stages made up of elements with three takeoffs is carried out. The separation potential most precisely characterizing the separative power and other efficiency parameters of stages and cascade schemes has been selected based on the results of the estimation made.

Band gap characterization of ternary BBi1-xNx (0≤x≤1) alloys using modified Becke-Johnson (mBJ) potential

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.

2015-04-01

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form proposed by Tran and Blaha have attracted a lot of interest recently because of the surprisingly accurate band gaps they can deliver for many semiconductors and insulators (e.g., sp semiconductors, noble-gas solids, and transition-metal oxides). The structural and electronic properties of ternary alloys BBi1-xNx (0≤x≤1) in zinc-blende phase have been reported in this study. The results of the studied binary compounds (BN and BBi) and ternary alloys BBi1-xNx structures are presented by means of density functional theory. The exchange and correlation effects are taken into account by using the generalized gradient approximation (GGA) functional of Wu and Cohen (WC) which is an improved form of the most popular Perdew-Burke-Ernzerhof (PBE). For electronic properties the modified Becke-Johnson (mBJ) potential, which is more accurate than standard semi-local LDA and PBE calculations, has been chosen. Geometric optimization has been implemented before the volume optimization calculations for all the studied alloys structure. The obtained equilibrium lattice constants of the studied binary compounds are in coincidence with experimental works. And, the variation of the lattice parameter of ternary alloys BBi1-xNx almost perfectly matches with Vegard's law. The spin-orbit interaction (SOI) has been also considered for structural and electronic calculations and the results are compared to those of non-SOI calculations.

Investigation of the Interaction Between Human Serum Albumin and Two Drugs as Binary and Ternary Systems.

PubMed

Abdollahpour, Nooshin; Soheili, Vahid; Saberi, Mohammad Reza; Chamani, Jamshidkhan

2016-12-01

Human serum albumin (HSA) is the most frequent protein in blood plasma. Albumin transports various compounds, preserves osmotic pressure, and buffers pH. A unique feature of albumin is its ability to bind drugs and other bioactive molecules. However, it is important to consider binary and ternary systems of two pharmaceuticals to estimate the effect of the first drug on the second one and physicochemical properties. Different techniques including time-resolved, second-derivative and anisotropy fluorescence spectroscopy, resonance light scattering (RLS), critical induced aggregation concentration (C CIAC ), particle size, zeta potential and stability analysis were employed in this assessment to elucidate the binding behavior of Amlodipine and Aspirin to HSA. Moreover, isothermal titration calorimetric techniques were performed and the QSAR properties were applied to analyze the hydration energy and log P. Multiple sequence alignments were also used to predict the structure and biological characteristics of the HSA binding site. Time-resolved fluorescence spectroscopy showed interaction of both drugs to HSA based on a static quenching mechanism. Subsequently, second-derivative fluorescence spectroscopy presented different values of parameter H in binary and ternary systems, which were suggested that tryptophan was in a more polar environment in the ternary system than in a binary system. Moreover, the polydispersity index and results from mean number measurements revealed that the presence of the second drug caused a decrease in the stability of systems and increased the heterogeneity of complex. It is also, observed that the gradual addition of HSA has led to a marked increase in fluorescence anisotropy (r) of Amlodipine and Aspirin which can be suggested that the drugs were located in a restricted environment of the protein as confirmed by Red Edge Excitation Shift (REES) studies. The isothermal titration calorimetric technique demonstrated that the interaction of the drugs with HSA was an enthalpically-driven process. The present experiment showed that the binding of Amlodipine and Aspirin to HSA induced a conformational change of HSA. It was also identified that the protein binding of the first drug could be affected by the second drug. Such results can be of great use for understanding the pharmacokinetic and pharmacodynamic mechanisms of drugs.

Thermodynamic properties of hematite — ilmenite — geikielite solid solutions

NASA Astrophysics Data System (ADS)

Ghiorso, Mark S.

1990-11-01

A solution model is developed for rhombohedral oxide solid solutions having compositions within the ternary system ilmenite [(Fe{2+/ s }Ti{4+/1- s }) A (Fe{2+/1- s }Ti{4+/s}) B O3]-geikielite [(Mg{2+/ t }Ti{4+/1- t }) A (Mg{2+/1- t }Ti{4+/ t }) B O3]-hematite [(Fe3+) A (Fe3+) B O3]. The model incorporates an expression for the configurational entropy of solution, which accounts for varying degrees of structural long-range order (0≤s, t≤1) and utilizes simple regular solution theory to characterize the excess Gibbs free energy of mixing within the five-dimensional composition-ordering space. The 13 model parameters are calibrated from available data on: (1) the degree of long-range order and the composition-temperature dependence of theRbar 3c - Rbar 3 transition along the ilmenite-hematite binary join; (2) the compositions of coexisting olivine and rhombohedral oxide solid solutions close to the Mg-Fe2+ join; (3) the shape of the miscibility gap along the ilmenite-hematite join; (4) the compositions of coexisting spinel and rhombohedral oxide solid solutions along the Fe2+-Fe3+ join. In the course of calibration, estimates are obtained for the reference state enthalpy of formation of ulvöspinel and stoichiometric hematite (-1488.5 and -822.0 kJ/mol at 298 K and 1 bar, respectively). The model involves no excess entropies of mixing nor does it incorporate ternary interaction parameters. The formulation fits the available data and represents an internally consistent energetic model when used in conjuction with the standard state thermodynamic data set of Berman (1988) and the solution theory for orthopyroxenes, olivines and Fe-Mg titanomagnetite-aluminate-chromate spinels developed by Sack and Ghiorso (1989, 1990a, b). Calculated activity-composition relations for the end-members of the series, demonstrate the substantial degree of nonideality associated with interactions between the ordered and disordered structures and the dominant influence of the miscibility gap across much of the ternary system. The predicted shape of the miscibility gap, and the orientation of tie-lines relating the compositions of coexisting phases, display the effects of coupling between the excess enthalpy of solution and the degree of long-range order. One limb of the miscibility gap follows the composititiontemperature surface corresponding to the ternaryRbar 3 - Rbar 3c second-order transition.

Ternary gradient metal-organic frameworks.

PubMed

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.

A New Multifunctional Sensor for Measuring Concentrations of Ternary Solution

NASA Astrophysics Data System (ADS)

Wei, Guo; Shida, Katsunori

This paper presents a multifunctional sensor with novel structure, which is capable of directly sensing temperature and two physical parameters of solutions, namely ultrasonic velocity and conductivity. By combined measurement of these three measurable parameters, the concentrations of various components in a ternary solution can be simultaneously determined. The structure and operation principle of the sensor are described, and a regression algorithm based on natural cubic spline interpolation and the least square method is adopted to estimate the concentrations. The performances of the proposed sensor are experimentally tested by the use of ternary aqueous solution of sodium chloride and sucrose, which is widely involved in food and beverage industries. This sensor could prove valuable as a process control sensor in industry fields.

Fluorescence and electron paramagnetic resonance studies of norfloxacin and N-donor mixed-ligand ternary copper(II) complexes: Stability and interaction with SDS micelles

NASA Astrophysics Data System (ADS)

Vignoli Muniz, Gabriel S.; Incio, Jimmy Llontop; Alves, Odivaldo C.; Krambrock, Klaus; Teixeira, Letícia R.; Louro, Sonia R. W.

2018-01-01

The stability of ternary copper(II) complexes of a heterocyclic ligand, L (L being 2,2‧-bipyridine (bipy) or 1,10-phenanthroline (phen)) and the fluorescent antibacterial agent norfloxacin (NFX) as the second ligand was studied at pH 7.4 and different ionic strengths. Fluorescence quenching upon titration of NFX with the binary complexes allowed to obtain stability constants for NFX binding, Kb, as a function of ionic strength. The Kb values vary by more than two orders of magnitude when buffer concentration varies from 0.5 to 100 mM. It was observed that previously synthesized ternary complexes dissociate in buffer according with the obtained stability constants. This shows that equimolar solutions of NFX and binary complexes are equivalent to solutions of synthesized ternary complexes. The interaction of the ternary copper complexes with anionic SDS (sodium dodecyl sulfate) micelles was studied by fluorescence and electron paramagnetic resonance (EPR). Titration of NFX-loaded SDS micelles with the complexes Cu:L allowed to determine the stability constants inside the micelles. Fluorescence quenching demonstrated that SDS micelles increase the stability constants by factors around 50. EPR spectra gave details of the copper(II) local environment, and demonstrated that the structure of the ternary complexes inside SDS micelles is different from that in buffer. Mononuclear ternary complexes formed inside the micelles, while in buffer most ternary complexes are binuclear. The results show that anionic membrane interfaces increase formation of copper fluoroquinolone complexes, which can influence bioavailability, membrane diffusion, and mechanism of action of the antibiotics.

Effects of variation in chain length on ternary polymer electrolyte - Ionic liquid mixture - A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Raju, S. G.; Hariharan, Krishnan S.; Park, Da-Hye; Kang, HyoRang; Kolake, Subramanya Mayya

2015-10-01

Molecular dynamics (MD) simulations of ternary polymer electrolyte - ionic liquid mixtures are conducted using an all-atom model. N-alkyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([CnMPy][TFSI], n = 1, 3, 6, 9) and polyethylene oxide (PEO) are used. Microscopic structure, energetics and dynamics of ionic liquid (IL) in these ternary mixtures are studied. Properties of these four pure IL are also calculated and compared to that in ternary mixtures. Interaction between pyrrolidinium cation and TFSI is stronger and there is larger propensity of ion-pair formation in ternary mixtures. Unlike the case in imidazolium IL, near neighbor structural correlation between TFSI reduces with increase in chain length on cation in both pure IL and ternary mixtures. Using spatial density maps, regions where PEO and TFSI interact with pyrrolidinium cation are identified. Oxygens of PEO are above and below the pyrrolidinium ring and away from the bulky alkyl groups whereas TFSI is present close to nitrogen atom of CnMPy. In pure IL, diffusion coefficient (D) of C3MPy is larger than of TFSI but D of C9MPy and C6MPy are larger than that of TFSI. The reasons for alkyl chain dependent phenomena are explored.

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

NASA Astrophysics Data System (ADS)

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.

Making Ternary Quantum Dots From Single-Source Precursors

NASA Technical Reports Server (NTRS)

Bailey, Sheila; Banger, Kulbinder; Castro, Stephanie; Hepp, Aloysius

2007-01-01

A process has been devised for making ternary (specifically, CuInS2) nanocrystals for use as quantum dots (QDs) in a contemplated next generation of high-efficiency solar photovoltaic cells. The process parameters can be chosen to tailor the sizes (and, thus, the absorption and emission spectra) of the QDs.

Interaction of classical platinum agents with the monomeric and dimeric Atox1 proteins: a molecular dynamics simulation study.

PubMed

Wang, Xiaolei; Li, Chaoqun; Wang, Yan; Chen, Guangju

2013-12-20

We carried out molecular dynamics simulations and free energy calculations for a series of binary and ternary models of the cisplatin, transplatin and oxaliplatin agents binding to a monomeric Atox1 protein and a dimeric Atox1 protein to investigate their interaction mechanisms. All three platinum agents could respectively combine with the monomeric Atox1 protein and the dimeric Atox1 protein to form a stable binary and ternary complex due to the covalent interaction of the platinum center with the Atox1 protein. The results suggested that the extra interaction from the oxaliplatin ligand-Atox1 protein interface increases its affinity only for the OxaliPt + Atox1 model. The binding of the oxaliplatin agent to the Atox1 protein might cause larger deformation of the protein than those of the cisplatin and transplatin agents due to the larger size of the oxaliplatin ligand. However, the extra interactions to facilitate the stabilities of the ternary CisPt + 2Atox1 and OxaliPt + 2Atox1 models come from the α1 helices and α2-β4 loops of the Atox1 protein-Atox1 protein interface due to the cis conformation of the platinum agents. The combinations of two Atox1 proteins in an asymmetric way in the three ternary models were analyzed. These investigations might provide detailed information for understanding the interaction mechanism of the platinum agents binding to the Atox1 protein in the cytoplasm.

The Indecision Model of Psychophysical Performance in Dual-Presentation Tasks: Parameter Estimation and Comparative Analysis of Response Formats

PubMed Central

García-Pérez, Miguel A.; Alcalá-Quintana, Rocío

2017-01-01

Psychophysical data from dual-presentation tasks are often collected with the two-alternative forced-choice (2AFC) response format, asking observers to guess when uncertain. For an analytical description of performance, psychometric functions are then fitted to data aggregated across the two orders/positions in which stimuli were presented. Yet, order effects make aggregated data uninterpretable, and the bias with which observers guess when uncertain precludes separating sensory from decisional components of performance. A ternary response format in which observers are also allowed to report indecision should fix these problems, but a comparative analysis with the 2AFC format has never been conducted. In addition, fitting ternary data separated by presentation order poses serious challenges. To address these issues, we extended the indecision model of psychophysical performance to accommodate the ternary, 2AFC, and same–different response formats in detection and discrimination tasks. Relevant issues for parameter estimation are also discussed along with simulation results that document the superiority of the ternary format. These advantages are demonstrated by fitting the indecision model to published detection and discrimination data collected with the ternary, 2AFC, or same–different formats, which had been analyzed differently in the sources. These examples also show that 2AFC data are unsuitable for testing certain types of hypotheses. matlab and R routines written for our purposes are available as Supplementary Material, which should help spread the use of the ternary format for dependable collection and interpretation of psychophysical data. PMID:28747893

Model for the Prediction of the Hydriding Thermodynamics of Pd-Rh-Co Ternary Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Teter, D.F.; Thoma, D.J.

1999-03-01

A dilute solution model (with respect to the substitutional alloying elements) has been developed, which accurately predicts the hydride formation and decomposition thermodynamics and the storage capacities of dilute ternary Pd-Rh-Co alloys. The effect of varying the rhodium and cobalt compositions on the thermodynamics of hydride formation and decomposition and hydrogen capacity of several palladium-rhodium-cobalt ternary alloys has been investigated using pressure-composition (PC) isotherms. Alloying in the dilute regime (<10 at.%) causes the enthalpy for hydride formation to linearly decrease with increasing alloying content. Cobalt has a stronger effect on the reduction in enthalpy than rhodium for equivalent alloying amounts.more » Also, cobalt reduces the hydrogen storage capacity with increasing alloying content. The plateau thermodynamics are strongly linked to the lattice parameters of the alloys. A near-linear dependence of the enthalpy of hydride formation on the lattice parameter was observed for both the binary Pd-Rh and Pd-Co alloys, as well as for the ternary Pd-Rh-Co alloys. The Pd-5Rh-3Co (at. %) alloy was found to have similar plateau thermodynamics as a Pd-10Rh alloy, however, this ternary alloy had a diminished hydrogen storage capacity relative to Pd-10Rh.« less

Solid-state characterization and dissolution properties of meloxicam-moringa coagulant-PVP ternary solid dispersions.

PubMed

Noolkar, Suhail B; Jadhav, Namdeo R; Bhende, Santosh A; Killedar, Suresh G

2013-06-01

The effect of ternary solid dispersions of poor water-soluble NSAID meloxicam with moringa coagulant (obtained by salt extraction of moringa seeds) and polyvinylpyrrolidone on the in vitro dissolution properties has been investigated. Binary (meloxicam-moringa and meloxicam-polyvinylpyrrolidone (PVP)) and ternary (meloxicam-moringa-PVP) systems were prepared by physical kneading and ball milling and characterized by Fourier transform infrared spectroscopy, differential scanning calorimetry, and X-ray diffractometry. The in vitro dissolution behavior of meloxicam from the different products was evaluated by means of United States Pharmacopeia type II dissolution apparatus. The results of solid-state studies indicated the presence of strong interactions between meloxicam, moringa, and PVP which were of totally amorphous nature. All ternary combinations were significantly more effective than the corresponding binary systems in improving the dissolution rate of meloxicam. The best performance in this respect was given by the ternary combination employing meloxicam-moringa-PVP ratio of [1:(3:1)] prepared by ball milling, with about six times increase in percent dissolution rate, whereas meloxicam-moringa (1:3) and meloxicam-PVP (1:4) prepared by ball milling improved dissolution of meloxicam by almost 3- and 2.5-folds, respectively. The achieved excellent dissolution enhancement of meloxicam in the ternary systems was attributed to the combined effects of impartation of hydrophilic characteristic by PVP, as well as to the synergistic interaction between moringa and PVP.

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

PubMed

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.

Triple transition [ital Q][sub 1]([ital j][sub 1])+[ital Q][sub 1]([ital j][sub 2])+[ital Q][sub 1]([ital j][sub 3]) near 12 466 cm[sup --1] in compressed hydrogen

DOE Office of Scientific and Technical Information (OSTI.GOV)

Moraldi, M.; Frommhold, L.

1995-01-16

We use the model of the overlap-induced, irreducible, ternary dipole (OITD) component of three interacting H[sub 2] molecules [Phys. Rev. A [bold 49], 4508 (1994)] to calculate the intensity of the triple [ital Q][sub 1] transition, observed by Reddy, Xiang, and Vaghese [following Letter, Phys. Rev. Lett. [bold 74], 367 (1995)] in compressed hydrogen gas in absorption near 12 466 cm[sup --1]. Such simultaneous transitions in three interacting molecules are thought to arise from irreducible, ternary dipole components. The calculated intensities agree with the measurement within a factor of 2 or 3, which shows once more that the OITD modelmore » is capable of describing ternary spectroscopic interaction in remarkable detail.« less

Ternary Organic Solar Cells Based on Two Compatible Nonfullerene Acceptors with Power Conversion Efficiency >10.

PubMed

Liu, Tao; Guo, Yuan; Yi, Yuanping; Huo, Lijun; Xue, Xiaonan; Sun, Xiaobo; Fu, Huiting; Xiong, Wentao; Meng, Dong; Wang, Zhaohui; Liu, Feng; Russell, Thomas P; Sun, Yanming

2016-12-01

Two different nonfullerene acceptors and one copolymer are used to fabricate ternary organic solar cells (OSCs). The two acceptors show unique interactions that reduce crystallinity and form a homogeneous mixed phase in the blend film, leading to a high efficiency of ≈10.3%, the highest performance reported for nonfullerene ternary blends. This work provides a new approach to fabricate high-performance OSCs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

LASER APPLICATIONS AND OTHER ASPECTS OF QUANTUM ELECTRONICS Nonlinearity, optoelectronic properties, and their correlations for some mixed ternary defect chalcopyrites

NASA Astrophysics Data System (ADS)

Dutta Roy, S.

2010-12-01

The refractive index, optical nonlinearity, lowest energy band gap, and other related parameters of some mixed defect ternary chalcopyrites are calculated using Levine's bond charge model and its modification developed by Samanta et al. for multinary and mixed compounds. The dependence of the band gap energy on the average quantum number, molecular weight, and anion displacement parameter is shown for the first time, which will be very useful for designing various optoelectronic and nonlinear laser devices.

An ion interaction model for the volumetric properties of natural waters: Density of the solution and partial molal volumes of electrolytes to high concentrations at 25°C

NASA Astrophysics Data System (ADS)

Monnin, Christophe

1989-06-01

Literature density data for binary and common ion ternary solutions in the Na-K-Ca-Mg-Cl-SO 4-HCO 3-CO3-H 2O system at 25°C have been analysed with Pitzer's ion interaction model, which provides an adequate representation of the experimental data for binary and common ion ternary solutions up to high concentration. This analysis yields Pitzer's interaction parameters for the apparent and partial molal volumes, which are the first derivatives with respect to pressure of the interaction parameters for the free energy. From this information, densities of natural waters as well as partial molal volumes of their solutes can be predicted with good accuracy, as shown by several comparisons of calculated and measured values. It is shown that V¯MX - V¯0mx, the excess partial molal volume of the salt MX, depends more on the type of salt than on the electrolyte itself and that it increases with the charges of the salt components. The influence of concentration and composition on the variation of activity coefficients with pressure and on the partial molal volumes of the salts is discussed, using as an example the partial molal volume of CaSO 4(aq) in solutions of various compositions. The increase of V¯CaSO 4, with ionic strength is very large but is not very different for a NaCl-dominated natural water like the Red Sea lower brine than for a simple NaCl solution. Although the variation of activity coefficients with pressure is usually ignored for moderate pressures, like those found in hydrothermal environments, the present example shows that it can be as large as 30% for a 2-2 salt for a pressure increase from 1 to 500 bars at high ionic strength.

Thermodynamical and excess thermoacoustical study on some monosaccharide (glucose) with enzyme amylase in aqueous media at 298.15 K

NASA Astrophysics Data System (ADS)

Nithiyanantham, S.; Palaniappan, L.

2011-03-01

Ultrasonic velocity (U), density (ρ) and viscosity (η) measurements have been carried out in three ternary mixtures of glucose with amylase in aqueous medium at 298.15 K. The experimental data have been used to calculate some derived parameters such as acoustical impedance (Z), relative association (RA), Rao's constant (R), Wada's constant (W), relaxation time (τ), relaxation amplitude (α/f2), relaxation strength (r), and some excess thermodynamical properties like excess adiabatic compressibility (βE), excess free length (LfE) excess free volume (VfE), excess internal pressure (πiE) and excess acoustical impedance (ZE). The above parameters have been evaluated and discussed in light of molecular interactions in the mixture.

The cubic ternary complex receptor-occupancy model. III. resurrecting efficacy.

PubMed

Weiss, J M; Morgan, P H; Lutz, M W; Kenakin, T P

1996-08-21

Early work in pharmacology characterized the interaction of receptors and ligands in terms of two parameters, affinity and efficacy, an approach we term the bipartite view. A precise formulation of efficacy only exists for very simple pharmacological models. Here we extend the notion of efficacy to models that incorporate receptor activation and G-protein coupling. Using the cubic ternary complex model, we show that efficacy is not purely a property of the ligand-receptor interaction; it also depends upon the distributional details of the receptor species in the native receptor ensemble. This suggests a distinction between what we call potential efficacy (a vector) and realized efficacy (a scalar). To each receptor species in the native receptor ensemble we assign a part-worth utility; taken together these utilities comprise the potential efficacy vector. Realized efficacy is the expectation of these part-worth utilities with respect to the frequency distribution of receptor species in the native receptor ensemble. In the parlance of statistical decision theory, the binding of a ligand to a receptor ensemble is a random prospect and realized efficacy is the utility of this prospect. We explore the implications that our definition of efficacy has for understanding agonism and in assessing the legitimacy of the bipartite view in pharmacology.

Antimicrobial and SOD activities of novel transition metal ternary complexes of iminodiacetic acid containing alpha-diimine as auxiliary ligand.

PubMed

Siddiqi, Zafar A; Shahid, M; Khalid, Mohd; Kumar, S

2009-06-01

Ternary complexes containing an alpha-diimine auxiliary ligand have been widely used as models for several mono and polynuclear metal enzymes. The present ternary complexes [M(IDA)(Phen)H(2)O] x xH(2)O (x = 2, 3 or 4) were prepared as novel antimicrobial agents employing reactions of Cu(OAc)(2) or MCl(2) (M = Co, Ni, Cr) with iminodiacetic acid (H(2)IDA) in the presence of 1,10-phenanthroline (Phen), whose chemical structure and bonding were elucidated by IR, FAB-Mass, (1)H, (13)C NMR, EPR spectral and elemental analyses. The antimicrobial activities against Escherichia coli (K-12), Bacillus subtilis (MTCC 121), Staphylococcus aureus (IOA-SA-22), Salmonella typhimurium (MTCC 98), Candida albicans, Aspergillus fumigatus and Penicillium marneffei (isolates from Department of Microbiology, Faculty of Agricultural Science, AMU) were investigated and significant activities were obtained. The superoxide dismutase activity of the Cu(II) complex was assessed by NBT assay. The single crystal X-ray structure for [Cu(IDA)(Phen)H(2)O] x 2 H(2)O indicates a triclinic unit cell in P-1 space group with structural parameters, a = 6.745(5), b = 10.551(5), c = 11.414(5)A, alpha = 95.770(5), beta = 91.396(5), gamma = 92.518(5) degrees and presence of an extensive H-bonding and pi-pi stacking interactions which generate a supramolecular framework.

Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system

NASA Astrophysics Data System (ADS)

Juslin, N.; Erhart, P.; Träskelin, P.; Nord, J.; Henriksson, K. O. E.; Nordlund, K.; Salonen, E.; Albe, K.

2005-12-01

A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W-C-H. The model combines Brenner's hydrocarbon potential with parameter sets for W-W, W-C, and W-H interactions and is adjusted to materials properties of reference structures with different local atomic coordinations including tungsten carbide, W-H molecules, as well as H dissolved in bulk W. The potential has been tested in various scenarios, such as surface, defect, and melting properties, none of which were considered in the fitting. The intended area of application is simulations of hydrogen and hydrocarbon interactions with tungsten, which have a crucial role in fusion reactor plasma-wall interactions. Furthermore, this study shows that the angular-dependent bond-order scheme can be extended to second nearest-neighbor interactions, which are relevant in body-centered-cubic metals. Moreover, it provides a possibly general route for modeling metal carbides.

Novel ternary composites: Preparation, performance and application of ZnFe2O4/TiO2/polyaniline

NASA Astrophysics Data System (ADS)

Li, Juanbi; Xiao, Qiushi; Li, Liangchao; Shen, Junhai; Hu, Diqiong

2015-03-01

A series of ZnFe2O4/TiO2/polyaniline ternary composites with excellent photocatalytic activity were successfully synthesized by chemical method. The phase composition, morphology, conductivity, electrical and magnetic performances of the as-samples were characterized by means of modern measurement technology. And the photocatalytic degradation activity tests for the samples were estimated using rhodamine B (RhB) and methyl orange (MO) as targeted pollutants. The results indicated that there existed some interactions between each component in the ternary composites, and the electrical conductivities and photocatalytic degradation activities of the ternary composites were improved due to the coating of polyaniline. Moreover, when the mass fraction of aniline was up to 50%, the ternary composite exhibited a great decontaminating (including photocatalytic degradation and adsorption) activity of on both MO and RhB and displayed an excellent reusability.

Extraction and characterization of ternary complexes between natural organic matter, cations, and oxyanions from a natural soil.

PubMed

Peel, Hannah R; Martin, David P; Bednar, Anthony J

2017-06-01

Natural organic matter (NOM) can have a significant influence on the mobility and fate of inorganic oxyanions, such as arsenic and selenium, in the environment. There is evidence to suggest that interactions between NOM and these oxyanions are facilitated by bridging cations (primarily Fe 3+ ) through the formation of ternary complexes. Building on previous work characterizing ternary complexes formed in the laboratory using purified NOM, this study describes the extraction and characterization of intact ternary complexes directly from a soil matrix. The complexes are stable to the basic extraction conditions (pH 12) and do not appear to change when the pH of the extract is adjusted back to neutral. The results suggest that ternary complexes between NOM, cations, and inorganic oxyanions exist in natural soils and could play a role in the speciation of inorganic oxyanions in environmental matrices. Published by Elsevier Ltd.

Synthesis and characterization of CdS-based ternary composite for enhanced visible light-driven photocatalysis

NASA Astrophysics Data System (ADS)

Singh, Arvind; Sinha, A. S. K.

2018-09-01

Active ternary graphite and alumina-supported cadmium sulphide (CdS) composite was synthesized by impregnation method followed by high-temperature solid-gas reaction and characterized by X-ray diffraction (XRD), photoluminescence spectroscopy (PL), diffuse reflectance spectroscopy (DRS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX) and X-ray photoelectron spectroscopy (XPS) techniques. The ternary CdS-graphite-alumina composite exhibited superior catalytic activity compared with the binary CdS-alumina composite due to its better visible-light absorption and higher charge separation. The ternary composite has a bed-type structure. It permits a greater interaction at the interface due to intimate contact between CdS and graphite in the ternary composite. This composite has a highly efficient visible light-driven photocatalytic activity for sustainable hydrogen production. It is also capable of degrading organic dyes in wastewater.

Isopiestic Determination of the Osmotic Coefficients of NaNO3 + Eu(NO3)3 + H2O at 298.15 K and Representation with an Extended Ion-Interaction (Pitzer) Model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Peter R. Zalupski; Rocklan McDowell; Simon L. Clegg

Isopiestic vapor pressures were measured at 298.15 K for aqueous NaNO3 + Eu(NO3)3 solutions, using NaCl(aq) as the reference standard. Measurements were made for both binary (single salt) solutions and for ternary solutions of the following NaNO3 ionic strength fractions: 0.05995, 0.08749, 0.16084, 0.27709, and 0.36313 over the water activity range 0.8951 = aw = 0.9832. (These ionic strength fractions correspond to NaNO3 molality fractions 0.27675, 0.36519, 0.53489, 0.69695, and 0.77381, respectively.) The results, and those of other studies for the two pure aqueous solutions, were used to determine the Pitzer model parameters for aqueous Eu(NO3)3 for molalities up tomore » 3 mol kg–1 and the two ternary (mixture) parameters ?Eu,Na = 0.367 ± 0.0035 and ?Eu,Na,NO3 = -0.0743 ± 0.0014. Some deviations of the measurements from the fitted model, of the order of +0.0075 in the osmotic coefficient, were noted for mixtures containing less than about 1 mol kg–1 total NO3–. The use of the mixture parameters in the Pitzer model yields predicted trace activity coefficients of Eu3+ in 1 mol kg–1 aqueous NaNO3 almost a factor of 2 greater than if they are omitted.« less

Facet-Specific Ligand Interactions on Ternary AgSbS 2 Colloidal Quantum Dots

DOE PAGES

Choi, Hyekyoung; Kim, Sungwoo; Luther, Joseph M.; ...

2017-11-07

Silver dimetal chalcogenide (Ag-V-VI 2) ternary quantum dots (QDs) are emerging lead-free materials for optoelectronic devices due to their NIR band gaps, large absorption coefficients, and superior electronic properties. However, thin film-based devices of the ternary QDs still lag behind due to the lack of understanding of the surface chemistry, compared to that of lead chalcogenide QDs even with the same crystal structure. Here in this paper, the surface ligand interactions of AgSbS 2 QDs, synthesized with 1-dodecanethiol used as a stabilizer, are studied. For nonpolar (1 0 0) surfaces, it is suggested that the thiolate ligands are associated withmore » the crystal lattices, thus preventing surface oxidation by protecting sulfur after air-exposure, as confirmed through optical and surface chemical analysis. Otherwise, silver rich (1 1 1) surfaces are passivated by thiolate ligands, allowing ligand exchange processes for the conductive films. This in-depth investigation of the surface chemistry of ternary QDs will prompt the performance enhancement of their optoelectronic devices.« less

Influence of miscibility phenomenon on crystalline polymorph transition in poly(vinylidene fluoride)/acrylic rubber/clay nanocomposite hybrid.

PubMed

Abolhasani, Mohammad Mahdi; Naebe, Minoo; Jalali-Arani, Azam; Guo, Qipeng

2014-01-01

In this paper, intercalation of nanoclay in the miscible polymer blend of poly(vinylidene fluoride) (PVDF) and acrylic rubber(ACM) was studied. X-ray diffraction was used to investigate the formation of nanoscale polymer blend/clay hybrid. Infrared spectroscopy and X-ray analysis revealed the coexistence of β and γ crystalline forms in PVDF/Clay nanocomposite while α crystalline form was found to be dominant in PVDF/ACM/Clay miscible hybrids. Flory-Huggins interaction parameter (B) was used to further explain the miscibility phenomenon observed. The B parameter was determined by combining the melting point depression and the binary interaction model. The estimated B values for the ternary PVDF/ACM/Clay and PVDF/ACM pairs were all negative, showing both proper intercalation of the polymer melt into the nanoclay galleries and the good miscibility of PVDF and ACM blend. The B value for the PVDF/ACM blend was almost the same as that measured for the PVDF/ACM/Clay hybrid, suggesting that PVDF chains in nanocomposite hybrids interact with ACM chains and that nanoclay in hybrid systems is wrapped by ACM molecules.

Single Molecule Measurements of Interaction Free Energies Between the Proteins Within Binary and Ternary SNARE Complexes

PubMed Central

Liu, W.; Montana, Vedrana; Parpura, Vladimir; Mohideen, U.

2010-01-01

We use an Atomic Force Microscope based single molecule measurements to evaluate the activation free energy in the interaction of SNARE proteins syntaxin 1A, SNAP25B and synaptobrevin 2 which regulate intracellular fusion of vesicles with target membranes. The dissociation rate of the binary syntaxin-synaptobrevin and the ternary syntaxin-SNAP25B-synaptobrevin complex was measured from the rupture force distribution as a function of the rate of applied force. The temperature dependence of the spontaneous dissociation rate was used to obtain the activation energy to the transition state of 19.8 ± 3.5 kcal/mol = 33 ± 6 kBT and 25.7 ± 3.0 kcal/mol = 43 ± 5 kBT for the binary and ternary complex, respectively. They are consistent with those measured previously for the ternary complex in lipid membranes and are of order expected for bilayer fusion and pore formation. The ΔG was 12.4–16.6 kcal/mol = 21–28 kBT and 13.8–18.0 kcal/mol = 23–30 kBT for the binary and ternary complex, respectively. The ternary complex was more stable by 1.4 kcal/mol = 2.3 kBT, consistent with the spontaneous dissociation rates. The higher adhesion energies and smaller molecular extensions measured with SNAP25B point to its possible unique and important physiological role in tethering/docking the vesicle in closer proximity to the plasma membrane and increasing the probability for fusion completion. PMID:20107522

Hydrothermal synthesis of graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite for removal of Cu (II) and methylene blue

NASA Astrophysics Data System (ADS)

Long, Zhihang; Zhan, Yingqing; Li, Fei; Wan, Xinyi; He, Yi; Hou, Chunyan; Hu, Hai

2017-09-01

In this work, highly activated graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite adsorbent was prepared from a simple hydrothermal route by using ferrous sulfate as precursor. For this purpose, the graphene oxide/multiwalled carbon nanotube architectures were formed through the π-π attractions between them, followed by attaching Fe3O4 nanoparticles onto their surface. The structure and composition of as-prepared ternary nanocomposite were characterized by XRD, FTIR, XPS, SEM, TEM, Raman, TGA, and BET. It was found that the resultant porous graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite with large surface area could effectively prevent the π-π stacking interactions between graphene oxide nanosheets and greatly improve sorption sites on the surfaces. Thus, owing to the unique ternary nanocomposite architecture and synergistic effect among various components, as-prepared ternary nanocomposite exhibited high separation efficiency when they were used to remove the Cu (II) and methylene blue from aqueous solutions. Furthermore, the adsorption isotherms of ternary nanocomposite structures for Cu (II) and methylene blue removal fitted the Langmuir isotherm model. This work demonstrated that the graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite was promising as an efficient adsorbent for heavy metal ions and organic dye removal from wastewater in low concentration.

Synthesis and electrochemical performance of multi-walled carbon nanotube/polyaniline/MnO 2 ternary coaxial nanostructures for supercapacitors

NASA Astrophysics Data System (ADS)

Li, Qiang; Liu, Jianhua; Zou, Jianhua; Chunder, Anindarupa; Chen, Yiqing; Zhai, Lei

Multi-walled carbon nanotube (MWCNT)/polyaniline (PANI)/MnO 2 (MPM) ternary coaxial structures are fabricated as supercapacitor electrodes via a simple wet chemical method. The electrostatic interaction between negative poly(4-styrenesulfonic acid) (PSS) molecules and positive Mn 2+ ions causes the generation of MnO 2 nanostructures on MWCNT surfaces while the introduction of PANI layers with appropriate thickness on MWCNT surfaces facilitates the formation of MWCNT/PANI/MnO 2 ternary coaxial structures. The thickness of PANI coatings is controlled by tuning the aniline/MWCNT ratio. The effect of PANI thickness on the subsequent MnO 2 nanoflakes attachment onto MWCNTs, and the MPM structures is investigated by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), and field-emission scanning electron microscopy (FESEM). The results suggest that appropriate thickness of PANI layers is important for building MPM ternary coaxial structures without the agglomeration of MnO 2 nanoflakes. The MPM ternary coaxial structures provide large interaction area between the MnO 2 nanoflakes and electrolyte, and improve the electrochemical utilization of the hydrous MnO 2, and decrease the contact resistance between MnO 2 and PANI layer coated MWCNTs, leading to intriguing electrochemical properties for the applications in supercapacitors such as a specific capacitance of 330 Fg -1 and good cycle stability.

Interdiffusion in Ternary Magnesium Solid Solutions of Aluminum and Zinc

DOE PAGES

Kammerer, Catherine; Kulkarni, Nagraj S; Warmack, Robert J Bruce; ...

2016-01-11

Al and Zn are two of the most common alloying elements in commercial Mg alloys, which can improve the physical properties through solid solution strengthening and precipitation hardening. Diffusion plays a key role in the kinetics of these and other microstructural design relevant to Mg-alloy development. However, there is a lack of multicomponent diffusion data available for Mg alloys. Through solid-to-solid diffusion couples, diffusional interactions of Al and Zn in ternary Mg solid-solution at 400° and 450 °C were examined by an extension of the Boltzmann-Matano analysis based on Onsager s formalism. Concentration profiles of Mg-Al-Zn ternary alloys were determinedmore » by electron probe microanalysis, and analyzed to determine the ternary interdiffusion coefficients as a function of composition. Zn was determined to interdiffuse the fastest, followed by Mg and Al. Appreciable diffusional interactions among Mg, Al, and Zn were observed by variations in sign and magnitude of cross interdiffusion coefficients. In particular, Zn was found to significantly influence the interdiffusion of Mg and Al significantly: the and ternary cross interdiffusion coefficients were both negative, and large in magnitude, in comparison to and , respectively. Al and Mg were observed influence the interdiffusion of Mg and Al, respectively, with positive and interdiffusion coefficients, but their influence on the Zn interdiffusion was negligible.« less

Thermodynamic scaling of glassy dynamics and dynamic heterogeneities in metallic glass-forming liquid

NASA Astrophysics Data System (ADS)

Hu, Yuan-Chao; Shang, Bao-Shuang; Guan, Peng-Fei; Yang, Yong; Bai, Hai-Yang; Wang, Wei-Hua

2016-09-01

A ternary metallic glass-forming liquid is found to be not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities including the high order dynamic correlation length, and static structure are still well described by thermodynamic scaling with the same scaling exponent γ. This may indicate that the metallic liquid could be treated as a single-parameter liquid. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of the potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glassformers. These findings may shed light on how to understand metallic glass formation from the fundamental interatomic interactions.

Tuning of photodetection properties of V0.5Sn0.5Se2 ternary alloy

NASA Astrophysics Data System (ADS)

Zankat, Chetan K.; Pataniya, Pratik; Solanki, G. K.; Patel, K. D.; Pathak, V. M.

2018-05-01

In present article, we report the tuning of photodetection properties of V0.5Sn0.5Se2 ternary crystals grown by direct vapour transport technique. The comparison of photodetection under 485 nm, 532 nm and 670 nm periodic illumination is carried out for 0.3 mW cm‑2 power intensity and 5 mV bias voltage. The fast response time of 200 ms is realised due to effective absorption of light and device configuration. The detector parameters such as photo-responsivity, specific detectivity and external quantum efficiency are also evaluated. The V0.5Sn0.5Se2 photodetector has shown effective light–matter interaction. The V0.5Sn0.5Se2 photodetector was examined under 670 nm illumination of different power intensity. Besides these, the photo-responsivity is enhanced from 77.67 mA W‑1 to 99.67 mA W‑1 on increasing bias voltage from 1 mV to 5 mV. The present work on tuning of photodetection can provide novel path for future optoelectronics.

Property tuning of poly(lactic acid)/cellulose bio-composites through blending with modified ethylene-vinyl acetate copolymer.

PubMed

Pracella, Mariano; Haque, Md Minhaz-Ul; Paci, Massimo; Alvarez, Vera

2016-02-10

The effect of addition of an ethylene-vinyl acetate copolymer modified with glycidyl methacrylate (EVA-GMA) on the structure and properties of poly(lactic acid) (PLA) composites with cellulose micro fibres (CF) was investigated. Binary (PLA/CF) and ternary (PLA/EVA-GMA/CF) composites obtained by melt mixing in Brabender mixer were analysed by SEM, POM, WAXS, DSC, TGA and tensile tests. The miscibility and morphology of PLA/EVA-GMA blends were first examined as a function of composition: a large rise of PLA spherulite growth rate in the blends was discovered with increasing the EVA-GMA content (0-30 wt%) in the isothermal crystallization both from the melt and the solid state. PLA/EVA-GMA/CF ternary composites displayed improved adhesion and dispersion of fibres into the matrix as compared to PLA/CF system. Marked changes of thermodynamic and tensile parameters, as elastic modulus, strength and elongation at break were observed for the composites, depending on blend composition, polymer miscibility and fibre-matrix chemical interactions at the interface. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thermodynamic Investigation and Mixed Ligand Complex Formation of 1,4-Bis-(3-aminopropyl)-piperazine and Biorelevant Ligands.

PubMed

El-Sherif, Ahmed A; Shehata, Mohamed R; Shoukry, Mohamed M; Barakat, Mohammad H

2012-01-01

Thermodynamic parameters for protonation of 1,4-bis(3-aminopropyl)-piperazine (BAPP) and its metal complexation with some divalent metal ions were determined in aqueous solution at constant ionic strength (0.1 M NaNO(3)) using a potentiometric technique. The order of -ΔG(0) and -ΔH(0) was found to obey Co(2+) < Ni(2+) < Cu(2+) > Zn(2+), in accordance with the Irving-Williams order. The formation equilibria of zinc (II) complexes and the ternary complexes Zn(BAPP)L, where L = amino acid, amides, or DNA constituents), have been investigated. Ternary complexes are formed by a simultaneous mechanism. The concentration distribution of the complexes in solution was evaluated as a function of pH. Stoichiometry and stability constants for the complexes formed are reported and discussed. The stability of ternary complexes was quantitatively compared with their corresponding binary complexes in terms of the parameter Δlog K.

Thermodynamic Investigation and Mixed Ligand Complex Formation of 1,4-Bis-(3-aminopropyl)-piperazine and Biorelevant Ligands

PubMed Central

El-Sherif, Ahmed A.; Shehata, Mohamed R.; Shoukry, Mohamed M.; Barakat, Mohammad H.

2012-01-01

Thermodynamic parameters for protonation of 1,4-bis(3-aminopropyl)-piperazine (BAPP) and its metal complexation with some divalent metal ions were determined in aqueous solution at constant ionic strength (0.1 M NaNO3) using a potentiometric technique. The order of –ΔG0 and –ΔH0 was found to obey Co2+ < Ni2+ < Cu2+ > Zn2+, in accordance with the Irving-Williams order. The formation equilibria of zinc (II) complexes and the ternary complexes Zn(BAPP)L, where L = amino acid, amides, or DNA constituents), have been investigated. Ternary complexes are formed by a simultaneous mechanism. The concentration distribution of the complexes in solution was evaluated as a function of pH. Stoichiometry and stability constants for the complexes formed are reported and discussed. The stability of ternary complexes was quantitatively compared with their corresponding binary complexes in terms of the parameter Δlog K. PMID:23226992

The influence of high shear mixing on ternary dry powder inhaler formulations.

PubMed

Hertel, Mats; Schwarz, Eugen; Kobler, Mirjam; Hauptstein, Sabine; Steckel, Hartwig; Scherließ, Regina

2017-12-20

The blending process is a key step in the production of dry powder inhaler formulations, but only little is known about the influence of process parameters. This is especially true for high shear blending of ternary formulations. For this reason, this study aims to investigate the influence of high shear mixing process parameters (mixing time and rotation speed) on the fine particle fraction (FPF) of ternary mixtures when using budesonide as model drug, two different carrier materials and two different mixing orders. Prolonged mixing time and higher rotation speeds led to lower FPFs, possibly due to higher press-on forces acting on the active pharmaceutical ingredients (API). In addition, a clear correlation between the energy consumption of the blender (the energy input into the blend) and the reduction of the FPF could be shown. Furthermore blending the carrier and the fines before adding the API was also found to be favorable. Copyright © 2017 Elsevier B.V. All rights reserved.

Reflectance properties of one-dimensional metal-dielectric ternary photonic crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pandey, G. N., E-mail: gnpandey2009@gmail.com; Kumar, Narendra; Thapa, Khem B.

2016-05-06

Metallic photonic crystal has a very important application in absorption enhancement in solar cells. It has been found that an ultra-thin metallic layer becomes transparent due to internal scattering of light through the each interface of the dielectric and metal surfaces. The metal has absorption due to their surface plasmon and the plasmon has important parameters for changing optical properties of the metal. We consider ternary metallic-dielectric photonic crystal (MDPC) for having large probabilities to change the optical properties of the MDPC and the photonic crystals may be changed by changing dimensionality, symmetry, lattice parameters, Filling fraction and effective refractivemore » index refractive index contrast. In this present communication, we try to show that the photonic band gap in ternary metal-dielectric photonic crystal can be significantly enlarged when air dielectric constant is considered. All the theoretical analyses are made based on the transfer matrix method together with the Drude model of metal.« less

Corrosion phenomena in sodium-potassium coolant resulting from solute interaction in multicomponent solution

NASA Astrophysics Data System (ADS)

Krasin, V. P.; Soyustova, S. I.

2018-03-01

The solubility of Fe, Cr, Ni, V, Mn and Mo in sodium-potassium melt has been calculated using the mathematical framework of pseudo-regular solution model. The calculation results are compared with available published experimental data on mass transfer of components of austenitic stainless steel in sodium-potassium loop under non-isothermal conditions. It is shown that the parameters of pair interaction of oxygen with transition metal can be used to predict the corrosion behavior of structural materials in sodium-potassium melt in the presence of oxygen impurity. The results of calculation of threshold concentration of oxygen of ternary oxide formation of sodium with transitional metals (Fe, Cr, Ni, V, Mn, Mo) are given in conditions when pure solid metal comes in contact with sodium-potassium melt.

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

PubMed

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.

Development of a critically evaluated thermodynamic database for the systems containing alkaline-earth oxides

NASA Astrophysics Data System (ADS)

Shukla, Adarsh

In a thermodynamic system which contains several elements, the phase relationships among the components are usually very complex. Especially, systems containing oxides are generally very difficult to investigate owing to the very high experimental temperatures and corrosive action of slags. Due to such difficulties, large inconsistencies are often observed among the available experimental data. In order to investigate and understand the complex phase relationships effectively, it is very useful to develop thermodynamic databases containing optimized model parameters giving the thermodynamic properties of all phases as functions of temperature and composition. In a thermodynamic optimization, adjustable model parameters are calculated using, simultaneously, all available thermodynamic and phase-equilibrium data in order to obtain one set of model equations as functions of temperature and composition. Thermodynamic data, such as activities, can aid in the evaluation of the phase diagrams, and information on phase equilibria can be used to deduce thermodynamic properties. Thus, it is frequently possible to resolve discrepancies in the available data. From the model equations, all the thermodynamic properties and phase diagrams can be back-calculated, and interpolations and extrapolations can be made in a thermodynamically correct manner. The data are thereby rendered self-consistent and consistent with thermodynamic principles, and the available data are distilled into a small set of model parameters, ideal for computer storage. As part of a broader research project at the Centre de Recherche en Calcul Thermochimique (CRCT), Ecole Polytechnique to develop a thermodynamic database for multicomponent oxide systems, this thesis deals with the addition of components SrO and BaO to the existing multicomponent database of the SiO2-B2O3-Al2O 3-CaO-MgO system. Over the years, in collaboration with many industrial companies, a thermodynamic database for the SiO2-B2O 3-Al2O3-CaO-MgO system has been built quite satisfactorily. The aim of the present work was to improve the applicability of this five component database by adding SrO and BaO to it. The databases prepared in this work will be of special importance to the glass and steel industries. In the SiO2-B2O3-Al2O 3-CaO-MgO-BaO-SrO system there are 11 binary systems and 25 ternary systems which contain either BaO or SrO or both. For most of these binary systems, and for none of these ternary systems, is there a previous thermodynamic optimization available in the literature. In this thesis, thermodynamic evaluation and optimization for the 11 binary, 17 ternary and 5 quaternary BaO- and SrO- containing systems in the SiO2-B2O3-Al 2O3-CaO-MgO-BaO-SrO system is presented. All these thermodynamic optimizations were performed based on the experimental data available in the literature, except for the SrO-B2O3-SiO2 system. This latter system was optimized on the basis of a few experimental data points generated in the present work together with the data from the literature. In the present work, all the calculations were performed using the FactSage™ thermochemical software. The Modified Quasichemical Model (MQM), which is capable of taking short-range ordering into account, was used for the liquid phase. All the binary systems were critically evaluated and optimized using available phase equilibrium and thermodynamic data. The model parameters obtained as a result of this simultaneous optimization were used to represent the Gibbs energies of all phases as functions of temperature and composition. Optimized binary model parameters were used to estimate the thermodynamic properties of phases in the ternary systems. Proper “geometric” models were used for these estimations. Ternary phase diagram were calculated and compared with available experimental data. Wherever required, ternary interaction parameters were also added. The first part of this thesis comprises a general literature review on the subject of thermodynamic modeling and experimental techniques for phase diagram determination. The next chapters include the literature review and the thermodynamic optimizations of the various systems. The last part of the thesis is the presentation of experiments performed in the present work, by quenching and EPMA, in the SrO-B2O3-SiO2 system. The experiments were designed to generate the maximum amount of information with the minimum number of experiments using the thermodynamic optimization, based only on the data available in the literature, as a guide. These newly-obtained data improved the (preceding) thermodynamic optimization, based on the experimental data in the literature, of this ternary system.

Study of superconducting state parameters of ternary metallic glasses through pseudopotential approach

NASA Astrophysics Data System (ADS)

Vora, Aditya M.

2008-04-01

A theoretical investigation on the screening dependence of the superconducting state parameters (SSPs) viz. the electron-phonon coupling strength λ, the Coulomb pseudopotential μ*, the transition temperature TC, the isotope effect exponent α and the effective interaction strength N0V of some ternary metallic glasses such as Ti50Be34Zr10, (Mo0.6Ru0.4)78B22, (Mo0.6Ru0.4)80B20, (Mo0.4Ru0.6)80P20, (Mo0.6Ru0.4)70Si30, (Mo0.6Ru0.4)84B16, (Mo0.6Ru0.4)72Si28, (Mo0.6Ru0.4)86B14, (Mo0.6Ru0.4)76Si24, (Mo0.6Ru0.4)78Si22, (Mo0.6Ru0.4)80Si20, (Mo0.6Ru0.4)82Si18 and (Mo0.6Ru0.4)80P20 is reported for the first time using Ashcroft's empty core (EMC) model potential. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al (F) and Sarkar et al (S) are used in the present investigation to study the effect of screening on the aforesaid properties. It is observed that λ and TC are reasonably sensitive to the selection of the local field correction functions, whereas μ*, α and N0V show weak dependences on the local field correction functions. The transition temperature TC obtained from the H-local field correction function is found to be in excellent agreement with available experimental data. Also, the present results are found to be in qualitative agreement with other earlier reported data, which confirms the existence of the superconducting phase in the above ternary metallic glasses.

Evaluation of Cu(i) binding to the E2 domain of the amyloid precursor protein - a lesson in quantification of metal binding to proteins via ligand competition.

PubMed

Young, Tessa R; Wedd, Anthony G; Xiao, Zhiguang

2018-01-24

The extracellular domain E2 of the amyloid precursor protein (APP) features a His-rich metal-binding site (denoted as the M1 site). In conjunction with surrounding basic residues, the site participates in interactions with components of the extracellular matrix including heparins, a class of negatively charged polysaccharide molecules of varying length. This work studied the chemistry of Cu(i) binding to APP E2 with the probe ligands Bcs, Bca, Fz and Fs. APP E2 forms a stable Cu(i)-mediated ternary complex with each of these anionic ligands. The complex with Bca was selected for isolation and characterization and was demonstrated, by native ESI-MS analysis, to have the stoichiometry E2 : Cu(i) : Bca = 1 : 1 : 1. Formation of these ternary complexes is specific for the APP E2 domain and requires Cu(i) coordination to the M1 site. Mutation of the M1 site was consistent with the His ligands being part of the E2 ligand set. It is likely that interactions between the negatively charged probe ligands and a positively charged patch on the surface of APP E2 are one aspect of the generation of the stable ternary complexes. Their formation prevented meaningful quantification of the affinity of Cu(i) binding to the M1 site with these probe ligands. However, the ternary complexes are disrupted by heparin, allowing reliable determination of a picomolar Cu(i) affinity for the E2/heparin complex with the Fz or Bca probe ligands. This is the first documented example of the formation of stable ternary complexes between a Cu(i) binding protein and a probe ligand. The ready disruption of the complexes by heparin identified clear 'tell-tale' signs for diagnosis of ternary complex formation and allowed a systematic review of conditions and criteria for reliable determination of affinities for metal binding via ligand competition. This study also provides new insights into a potential correlation of APP functions regulated by copper binding and heparin interaction.

Thermal degradation of ternary blend films containing PVA/chitosan/vanillin

NASA Astrophysics Data System (ADS)

Kasai, Deepak; Chougale, Ravindra; Masti, Saraswati; Narasgoudar, Shivayogi

2018-05-01

The ternary chitosan/poly (vinyl alcohol)/vanillin blend films were prepared by solution casting method. The influence of equal weight percent of poly (vinyl alcohol) and vanillin on thermal stability of the chitosan blend films were investigated by using thermogravimetric analysis (TGA). The kinetic parameters such as enthalpy (ΔH*), entropy (ΔS*), and Gibbs free energy (ΔG*) in the first and second decomposition steps based on the thermogravimetric data were calculated. The thermal stabilities of the blend films were confirmed by thermodynamic parameters obtained in the activation energies, which indicated that increase in the equal weight percent of PVA/vanillin decreased the thermal stability of the chitosan film.

Characterization and Modeling of Indium Gallium Antimonide Avalanche Photodiode and of Indium Gallium Arsenide Two-band Detector

NASA Technical Reports Server (NTRS)

2006-01-01

A model of the optical properties of Al(x)Ga(1-x)As(y)Sb(1-y) and In(x)Ga(1-x)As(y)Sb(1-y) is presented, including the refractive, extinction, absorption and reflection coefficients in terms of the optical dielectric function of the materials. Energy levels and model parameters for each binary compound are interpolated to obtain the needed ternaries and quaternaries for various compositions. Bowing parameters are considered in the interpolation scheme to take into account the deviation of the calculated ternary and quaternary values from experimental data due to lattice disorders. The inclusion of temperature effects is currently being considered.

Molecular dynamics study of polysaccharides in binary solvent mixtures of an ionic liquid and water.

PubMed

Liu, Hanbin; Sale, Kenneth L; Simmons, Blake A; Singh, Seema

2011-09-01

Some ionic liquids (ILs) have great promise as effective solvents for biomass pretreatment, and there are several that have been reported that can dissolve large amounts of cellulose. The solubilized cellulose can then be recovered by addition of antisolvents, such as water or ethanol, and this regeneration process plays an important role in the subsequent enzymatic saccharification reactions and in the recovery of the ionic liquid. To date, little is known about the fundamental intermolecular interactions that drive the dissolution and subsequent regeneration of cellulose in complex mixtures of ionic liquids, water, and cellulose. To investigate these interactions, in this work, molecular dynamics (MD) simulations were carried out to study binary and ternary mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2mim][OAc]) with water and a cellulose oligomer. Simulations of a cellulose oligomer dissolved in three concentrations of binary mixtures of [C2mim][OAc] and water were used to represent the ternary system in the dissolution phase (high [C2mim][OAc] concentration) and present during the initial phase of the regeneration step (intermediate and low [C2mim][OAc] concentrations). The MD analysis of the structure and dynamics that exist in these binary and ternary mixtures provides information on the key intermolecular interactions between cellulose and [C2mim][OAc] that lead to dissolution of cellulose and the key intermolecular interactions in the intermediate states of cellulose precipitation as a function of water content in the cellulose/IL/water system. The analysis of this intermediate state provides new insight into the molecular driving forces present in this ternary system. © 2011 American Chemical Society

Experimental and theoretical insight into the cooperativity effect in composite wax powder and ternary complex of coronene with CH4 and Mn+ (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+)

NASA Astrophysics Data System (ADS)

Jiang, Le-tao; Bai, Pei-kang; Wang, Jian-hong; Liu, Bin; Li, Yu-xin

2018-01-01

The experimental infrared (IR) spectrum of composite wax powder was investigated. The frequency shifts of the C=C anti-symmetrical stretching mode were observed and the experimental cooperativity effect involving Na+...π interaction was suggested. In order to further reveal the nature of cooperativity effect, the interaction energies in Mn+...coronene...CH4 (Mn+ = Li+, Na+, K+, Be2+, Mg2+ or Ca2+) as the model systems of composite wax powder were calculated by using the B3LYP, M06-2X and MP2 methods with 6-311++G** basis set. The results show that the Mn+...π interactions were strengthened upon the formation of ternary complexes. Although the changes of absolute values of the interactions between CH4 and coronene were not obvious, the relative values were considerably significant upon the formation of ternary complexes. The cooperativity effect was perhaps the reason for the formation of notable advantage of composite wax powder upon the introduction of surfactant with cation into wax powder. Reduced density gradient and atoms-in-molecules analysis confirm the cooperativity effect in Mn+...coronene...CH4, and reveal the nature of the formation of the predominant advantage of composite wax powder.

Influence of Miscibility Phenomenon on Crystalline Polymorph Transition in Poly(Vinylidene Fluoride)/Acrylic Rubber/Clay Nanocomposite Hybrid

PubMed Central

Abolhasani, Mohammad Mahdi; Naebe, Minoo; Jalali-Arani, Azam; Guo, Qipeng

2014-01-01

In this paper, intercalation of nanoclay in the miscible polymer blend of poly(vinylidene fluoride) (PVDF) and acrylic rubber(ACM) was studied. X-ray diffraction was used to investigate the formation of nanoscale polymer blend/clay hybrid. Infrared spectroscopy and X-ray analysis revealed the coexistence of β and γ crystalline forms in PVDF/Clay nanocomposite while α crystalline form was found to be dominant in PVDF/ACM/Clay miscible hybrids. Flory-Huggins interaction parameter (B) was used to further explain the miscibility phenomenon observed. The B parameter was determined by combining the melting point depression and the binary interaction model. The estimated B values for the ternary PVDF/ACM/Clay and PVDF/ACM pairs were all negative, showing both proper intercalation of the polymer melt into the nanoclay galleries and the good miscibility of PVDF and ACM blend. The B value for the PVDF/ACM blend was almost the same as that measured for the PVDF/ACM/Clay hybrid, suggesting that PVDF chains in nanocomposite hybrids interact with ACM chains and that nanoclay in hybrid systems is wrapped by ACM molecules. PMID:24551141

Phase Structure and Site Preference Behavior of Ternary Alloying Additions to PdTi and PtTi Shape-Memory Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Mosca, Hugo O.; Noebe, Ronald D.

2006-01-01

The phasc structure and concentration dependence of the lattice parameter and energy of formation of ternary Pd-'I-X and Pt-Ti-X alloys for a large number of ternary alloying additions X (X = Na, Mg, Al, Si, Sc. V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Ag, Cd, Hf, Ta, W, Re, Os, Ir) are investigated with an atomistic modeling approach. In addition, a detailed description of the site preference behavior of such additions showing that the elements can be grouped according to their absolute preference for a specific site, regardless of concentration, or preference for available sites in the deficient sublattice is provided.

Surface Segregation in Ternary Alloys

NASA Technical Reports Server (NTRS)

Good, Brian; Bozzolo, Guillermo H.; Abel, Phillip B.

2000-01-01

Surface segregation profiles of binary (Cu-Ni, Au-Ni, Cu-Au) and ternary (Cu-Au-Ni) alloys are determined via Monte Carlo-Metropolis computer simulations using the BFS method for alloys for the calculation of the energetics. The behavior of Cu or Au in Ni is contrasted with their behavior when both are present. The interaction between Cu and Au and its effect on the segregation profiles for Cu-Au-Ni alloys is discussed.

High performance gas adsorption and separation of natural gas in two microporous metal-organic frameworks with ternary building units.

PubMed

Wang, Dongmei; Zhao, Tingting; Cao, Yu; Yao, Shuo; Li, Guanghua; Huo, Qisheng; Liu, Yunling

2014-08-14

Two novel MMOFs, JLU-Liu5 and JLU-Liu6, are based on ternary building units and exhibit high adsorption selectivity for CO2, C2H6 and C3H8 over CH4, which is attributed to steric effects and host-guest interactions. These MMOFs are promising materials for gas adsorption and natural gas purification.

Cooling thermal parameters and microstructure features of directionally solidified ternary Sn–Bi–(Cu,Ag) solder alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Silva, Bismarck L., E-mail: bismarck_luiz@yahoo.com.br; Garcia, Amauri; Spinelli, José E.

Low temperature soldering technology encompasses Sn–Bi based alloys as reference materials for joints since such alloys may be molten at temperatures less than 180 °C. Despite the relatively high strength of these alloys, segregation problems and low ductility are recognized as potential disadvantages. Thus, for low-temperature applications, Bi–Sn eutectic or near-eutectic compositions with or without additions of alloying elements are considered interesting possibilities. In this context, additions of third elements such as Cu and Ag may be an alternative in order to reach sounder solder joints. The length scale of the phases and their proportions are known to be themore » most important factors affecting the final wear, mechanical and corrosions properties of ternary Sn–Bi–(Cu,Ag) alloys. In spite of this promising outlook, studies emphasizing interrelations of microstructure features and solidification thermal parameters regarding these multicomponent alloys are rare in the literature. In the present investigation Sn–Bi–(Cu,Ag) alloys were directionally solidified (DS) under transient heat flow conditions. A complete characterization is performed including experimental cooling thermal parameters, segregation (XRF), optical and scanning electron microscopies, X-ray diffraction (XRD) and length scale of the microstructural phases. Experimental growth laws relating dendritic spacings to solidification thermal parameters have been proposed with emphasis on the effects of Ag and Cu. The theoretical predictions of the Rappaz-Boettinger model are shown to be slightly above the experimental scatter of secondary dendritic arm spacings for both ternary Sn–Bi–Cu and Sn–Bi–Ag alloys examined. - Highlights: • Dendritic growth prevailed for the ternary Sn–Bi–Cu and Sn–Bi–Ag solder alloys. • Bi precipitates within Sn-rich dendrites were shown to be unevenly distributed. • Morphology and preferential region for the Ag{sub 3}Sn growth depend on Ag content and Ṫ{sub L}. • Rappaz-Boettinger model reasonably estimated the experimental scatter of λ{sub 2}.« less

Thermodynamic models for vapor-liquid equilibria of nitrogen + oxygen + carbon dioxide at low temperatures

NASA Astrophysics Data System (ADS)

Vrabec, Jadran; Kedia, Gaurav Kumar; Buchhauser, Ulrich; Meyer-Pittroff, Roland; Hasse, Hans

2009-02-01

For the design and optimization of CO 2 recovery from alcoholic fermentation processes by distillation, models for vapor-liquid equilibria (VLE) are needed. Two such thermodynamic models, the Peng-Robinson equation of state (EOS) and a model based on Henry's law constants, are proposed for the ternary mixture N 2 + O 2 + CO 2. Pure substance parameters of the Peng-Robinson EOS are taken from the literature, whereas the binary parameters of the Van der Waals one-fluid mixing rule are adjusted to experimental binary VLE data. The Peng-Robinson EOS describes both binary and ternary experimental data well, except at high pressures approaching the critical region. A molecular model is validated by simulation using binary and ternary experimental VLE data. On the basis of this model, the Henry's law constants of N 2 and O 2 in CO 2 are predicted by molecular simulation. An easy-to-use thermodynamic model, based on those Henry's law constants, is developed to reliably describe the VLE in the CO 2-rich region.

Large field-induced-strain at high temperature in ternary ferroelectric crystals

PubMed Central

Wang, Yaojin; Chen, Lijun; Yuan, Guoliang; Luo, Haosu; Li, Jiefang; Viehland, D.

2016-01-01

The new generation of ternary Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 ferroelectric single crystals have potential applications in high power devices due to their surperior operational stability relative to the binary system. In this work, a reversible, large electric field induced strain of over 0.9% at room temperature, and in particular over 0.6% above 380 K was obtained. The polarization rotation path and the phase transition sequence of different compositions in these ternary systems have been determined with increasing electric field applied along [001] direction based on x-ray diffraction data. Thereafter, composition dependence of field-temperature phase diagrams were constructed, which provide compositional and thermal prospectus for the electromechanical properties. It was found the structural origin of the large stain, especially at higher temperature is the lattice parameters modulated by dual independent variables in composition of these ternary solid solution crystals. PMID:27734908

Binding Thermodynamics of Ferredoxin:NADP+ Reductase: Two Different Protein Substrates and One Energetics

PubMed Central

Martínez-Júlvez, Marta; Medina, Milagros; Velázquez-Campoy, Adrián

2009-01-01

Abstract The thermodynamics of the formation of binary and ternary complexes between Anabaena PCC 7119 FNR and its substrates, NADP+ and Fd, or Fld, has been studied by ITC. Despite structural dissimilarities, the main difference between Fd and Fld binding to FNR relates to hydrophobicity, reflected in different binding heat capacity and number of water molecules released from the interface. At pH 8, the formation of the binary complexes is both enthalpically and entropically driven, accompanied by the protonation of at least one ionizable group. His299 FNR has been identified as the main responsible for the proton exchange observed. However, at pH 10, where no protonation occurs and intrinsic binding parameters can be obtained, the formation of the binary complexes is entropically driven, with negligible enthalpic contribution. Absence of the FMN cofactor in Fld does not alter significantly the strength of the interaction, but considerably modifies the enthalpic and entropic contributions, suggesting a different binding mode. Ternary complexes show negative cooperativity (6-fold and 11-fold reduction in binding affinity, respectively), and an increase in the enthalpic contribution (more favorable) and a decrease in the entropic contribution (less favorable), with regard to the binary complexes energetics. PMID:19527656

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

PubMed

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.

Critical and compensation phenomena in a mixed-spin ternary alloy: A Monte Carlo study

NASA Astrophysics Data System (ADS)

Žukovič, M.; Bobák, A.

2010-10-01

By means of standard and histogram Monte Carlo simulations, we investigate the critical and compensation behaviour of a ternary mixed spin alloy of the type ABpC1- p on a cubic lattice. We focus on the case with the parameters corresponding to the Prussian blue analog (NipIIMn1-pII)1.5[CrIII(CN)6]·nH2O and confront our findings with those obtained by some approximative approaches and the experiments.

Magnetism and Solid Solution Effects in NiAI (40% AI) Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Chain T; Fu, Chong Long; Chisholm, Matthew F

2007-01-01

The solid solution effects of ternary additions of transition elements in intermetallic Ni-40% Al were investigated by both experimental studies and theoretical calculations. Co solute atoms when sitting at Ni sublattice sites do not affect the lattice parameter and hardening behavior of Ni-40Al. On the other hand, Fe, Mn, and Cr solutes, which are mainly on Al sublattice sites, substantially expand the lattice parameter and produce an unusual solid solution softening effect. First-principles calculations predict that these solute atoms with large unfilled d-band electrons develop large magnetic moments and effectively expand the lattice parameter when occupying Al sublattice sites. Themore » theoretical predictions were verified by both electron loss-energy spectroscopy (EELS) analyses and magnetic susceptibility measurements. The observed softening behavior can be explained quantitatively by the replacement of Ni anti-site defects (potent hardeners) by Fe, Mn, and Cr anti-site defects with smaller atom size mismatch between solute and Al atoms. This study has led to the identification of magnetic interaction as an important physical parameter affecting the solid solution hardening in intermetallic alloys containing transition elements.« less

Interaction between calcium and phosphate adsorption on goethite.

PubMed

Rietra, R P; Hiemstra, T; van Riemsdijk, W H

2001-08-15

Quantitatively, little is known about the ion interaction processes that are responsible for the binding of phosphate in soil, water, and sediment, which determine the bioavailability and mobility of phosphate. Studies have shown that metal hydroxides are often responsible for the binding of PO4 in soils and sediments, but the binding behavior of PO4 in these systems often differs significantly from adsorption studies on metal hydroxides in laboratory. The interaction between PO4 and Ca adsorption was studied on goethite because Ca can influence the PO4 adsorption equilibria. Since adsorption interactions are very difficult to discriminate from precipitation reactions, conditions were chosen to prevent precipitation of Ca-PO4 solids. Adsorption experiments of PO4 and Ca, individually and in combination, show a strong interaction between adsorbed Ca and PO4 on goethite for conditions below the saturation index of apatite. It is shown that it is possible to predict the adsorption and interaction of PO4 and Ca on electrostatic arguments using the model parameter values derived from the single-ion systems and without invoking ternary complex formation or precipitation. The model enables the prediction of the Ca-PO4 interaction for environmentally relevant calcium and phosphate concentrations.

Effect of CMC addition on steady and dynamic shear rheological properties of binary systems of xanthan gum and guar gum.

PubMed

Bak, J H; Yoo, B

2018-04-12

The effect of CMC on the steady and dynamic shear rheological properties of binary mixtures of XG and GG was examined at different mixing ratios. All XG-GG-CMC ternary mixtures had high shear-thinning behavior and the n value of the sample with 5% CMC was the smallest compared with those of other samples. A marked increase in K and η a,50 values was observed for ternary mixtures at a lower content (5%) of CMC, indicating that the synergistic interactions of the XG-GG binary mixture were affected by the content of CMC. The effect of temperature on the η a,50 was well described by the Arrhenius equation for all samples. The activation energy values of all ternary gum mixtures are higher than that of binary gum mixture, and these values also decreased with an increase in CMC content from 5 to 15%. The dynamic moduli of ternary gum mixtures decreased with an increase in CMC content. The tan δ value of the ternary gum mixture with 5% CMC was much lower than those of other ternary mixtures. In general, these results suggest that the flow and dynamic shear rheological properties of XG-GG binary mixtures are strongly influenced by a small addition of CMC. Copyright © 2018. Published by Elsevier B.V.

Ternary Complex Factors and Cofactors Are Essential for Human T-Cell Leukemia Virus Type 1 Tax Transactivation of the Serum Response Element

PubMed Central

Shuh, Maureen; Derse, David

2000-01-01

The human T-cell leukemia virus type 1 Tax protein activates the expression of cellular immediate early genes controlled by the serum response element (SRE), which contains both the serum response factor (SRF) binding element (CArG box) and the ternary complex factor (TCF) binding element (Ets box). We show that TCF binding is necessary for Tax activation of the SRE and that Tax directly interacts with TCFs in vitro. In addition, Tax interactions with CREB binding protein (CBP) and p300- and CBP-associated factor were found to be essential for Tax activation of SRF-mediated transcription. PMID:11070040

Physicochemical characterization of chitosan/nylon6/polyurethane foam chemically cross-linked ternary blends.

PubMed

Jayakumar, S; Sudha, P N

2013-03-15

Chitosan/nylon6/polyurethane foam (CS/Ny6/PUF) ternary blend was prepared and chemically cross-linked with glutaraldehyde. Structural, thermal and morphological studies were performed for the prepared ternary blends. Characterizations of the ternary blends were investigated by Fourier transform infrared spectroscopy (FTIR), thermo gravimetric analysis (TGA), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and scanning electron microscope (SEM). The FTIR results showed that the strong intermolecular hydrogen bonds took place between CS, Ny6 and PUF. TGA and DSC studies reveal that the thermal stability of the blend is enhanced by glutaraldehyde as crosslinking agent. Results of XRD indicated that the relative crystalline of pure CS film was reduced when the polymeric network was reticulated by glutaraldehyde. Finally, the results of scanning electron microscopy (SEM) indicated that the morphology of the blend is rough and heterogeneous, further it confirms the interaction between the functional groups of the blend components. Copyright © 2012 Elsevier B.V. All rights reserved.

Equiaxed and columnar dendrite growth simulation in Al-7Si- Mg ternary alloys using cellular automaton method

NASA Astrophysics Data System (ADS)

Chen, Rui; Xu, Qingyan; Liu, Baicheng

2015-06-01

In this paper, a modified cellular automaton (MCA) model allowing for the prediction of dendrite growth of Al-Si-Mg ternary alloys in two and three dimensions is presented. The growth kinetic of S/L interface is calculated based on the solute equilibrium approach. In order to describe the dendrite growth with arbitrarily crystallographic orientations, this model introduces a modified decentered octahedron algorithm for neighborhood tracking to eliminate the effect of mesh dependency on dendrite growth. The thermody namic and kinetic data needed for dendrite growth is obtained through coupling with Pandat software package in combination with thermodynamic/kinetic/equilibrium phase diagram calculation databases. The effect of interactions between various alloying elements on solute diffusion coefficient is considered in the model. This model has first been used to simulate Al-7Si (weight percent) binary dendrite growth followed by a validation using theoretical predictions. For ternary alloy, Al-7Si-0.5Mg dendrite simulation has been carried out and the effects of solute interactions on diffusion matrix as well as the differences of Si and Mg in solute distribution have been analyzed. For actual application, this model has been applied to simulate the equiaxed dendrite growth with various crystallographic orientations of Al-7Si-0.36Mg ternary alloy, and the predicted secondary dendrite arm spacing (SDAS) shows a reasonable agreement with the experimental ones. Furthermore, the columnar dendrite growth in directional solidification has also been simulated and the predicted primary dendrite arm spacing (PDAS) is in good agreement with experiments. The simulated results effectively demonstrate the abilities of the model in prediction of dendritic microstructure of Al-Si-Mg ternary alloy.

Ternary isocratic mobile phase optimization utilizing resolution Design Space based on retention time and peak width modeling.

PubMed

Kawabe, Takefumi; Tomitsuka, Toshiaki; Kajiro, Toshi; Kishi, Naoyuki; Toyo'oka, Toshimasa

2013-01-18

An optimization procedure of ternary isocratic mobile phase composition in the HPLC method using a statistical prediction model and visualization technique is described. In this report, two prediction models were first evaluated to obtain reliable prediction results. The retention time prediction model was constructed by modification from past respectable knowledge of retention modeling against ternary solvent strength changes. An excellent correlation between observed and predicted retention time was given in various kinds of pharmaceutical compounds by the multiple regression modeling of solvent strength parameters. The peak width of half height prediction model employed polynomial fitting of the retention time, because a linear relationship between the peak width of half height and the retention time was not obtained even after taking into account the contribution of the extra-column effect based on a moment method. Accurate prediction results were able to be obtained by such model, showing mostly over 0.99 value of correlation coefficient between observed and predicted peak width of half height. Then, a procedure to visualize a resolution Design Space was tried as the secondary challenge. An artificial neural network method was performed to link directly between ternary solvent strength parameters and predicted resolution, which were determined by accurate prediction results of retention time and a peak width of half height, and to visualize appropriate ternary mobile phase compositions as a range of resolution over 1.5 on the contour profile. By using mixtures of similar pharmaceutical compounds in case studies, we verified a possibility of prediction to find the optimal range of condition. Observed chromatographic results on the optimal condition mostly matched with the prediction and the average of difference between observed and predicted resolution were approximately 0.3. This means that enough accuracy for prediction could be achieved by the proposed procedure. Consequently, the procedure to search the optimal range of ternary solvent strength achieving an appropriate separation is provided by using the resolution Design Space based on accurate prediction. Copyright © 2012 Elsevier B.V. All rights reserved.

Solubility enhancement of miconazole nitrate: binary and ternary mixture approach.

PubMed

Rai, Vineet Kumar; Dwivedi, Harinath; Yadav, Narayan Prasad; Chanotiya, Chandan Singh; Saraf, Shubhini A

2014-08-01

Enhancement of aqueous solubility of very slightly soluble Miconazole Nitrate (MN) is required to widen its application from topical formulation to oral/mucoadhesive formulations. Aim of the present investigation was to enhance the aqueous solubility of MN using binary and ternary mixture approach. Binary mixtures such as solvent deposition, inclusion complexation and solid dispersion were adopted to enhance solubility using different polymers like lactose, beta-cyclodextrin (β-CD) and polyethylene-glycol 6000 (PEG 6000), respectively. Batches of binary mixtures with highest solubility enhancement potentials were further mixed to form ternary mixture by a simple kneading method. Drug polymer interaction and mixture morphology was studied using the Fourier transform infrared spectroscopy and the scanning electron microscopy, respectively along with their saturation solubility studies and drug release. An excellent solubility enhancement, i.e. up to 72 folds and 316 folds of MN was seen by binary and ternary mixture, respectively. Up to 99.5% drug was released in 2 h from the mixtures of MN and polymers. RESULTS revealed that solubility enhancement by binary mixtures is achieved due to surface modification and by increasing wettability of MN. Tremendous increase in solubility of MN by ternary mixture could possibly be due to blending of water soluble polymers, i.e. lactose and PEG 6000 with β-CD which was found to enhance the solubilizing nature of β-CD. Owing to the excellent solubility enhancement potential of ternary mixtures in enhancing MN solubility from 110.4 μg/ml to 57640.0 μg/ml, ternary mixture approach could prove to be promising in the development of oral/mucoadhesive formulations.

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

PubMed

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.

A luminescent europium complex for the selective detection of trace amounts of aldicarb sulfoxide and prometryne

NASA Astrophysics Data System (ADS)

Anwar, Zeinab M.; Ibrahim, Ibrahim A.; Abdel-Salam, Enas T.; Kamel, Rasha M.; El-Asfoury, Mahmoud H.

2017-05-01

The interaction between luminescent Eu(TAN)2(Phen) ternary complex (where TAN = 4,4,4-Trifluoro-1-(2-naphthyl)-1,3-butanedione and Phen = 1,10 phenanthroline) with prometryne and aldicarb sulfoxide was studied by fluorescence spectroscopic technique. The results showed that the luminescence of europium complex was strongly quenched at λ = 614 nm by prometryne and aldicarb sulfoxide at pH 7.4 using PIPES buffer solution. The quenching mechanism was discussed to be a static quenching procedure, which was proved by the Stern Volmer (KSV) constants at different temperatures where the detection limits are 0.33 and 0.18 μmol L-1 for prometryne and aldicarb sulfoxide, respectively. According to Lineweaver-Burk equation at different temperatures, the thermodynamic parameters, ΔH, ΔS and ΔG associated with the interaction of the complex with the two pesticides were calculated.

Characterization of interfaces in Binary and Ternary Polymer Blends by Positron Lifetime Spectroscopy

NASA Astrophysics Data System (ADS)

Ranganathaiah, C.

2015-06-01

A miscible blend is a single-phase system with compact packing of the polymeric chains/segments due configuration/conformational changes upon blending. Differential Scanning Calorimetry (DSC) is the most employed method to ascertain whether the blend is miscible or immiscible. Positron Lifetime Spectroscopy (PLS) has been employed in recent times to study miscibility properties of polymer blends by monitoring the ortho-Positronium annihilation lifetimes as function of composition. However, just free volume monitoring and the DSC methods fail to provide the composition dependent miscibility of blends. To overcome this limitation, an alternative approach based on hydrodynamic interactions has been developed to derive this information using the same o-Ps lifetime measurements. This has led to the development of a new method of measuring composition dependent miscibility level in binary and ternary polymer blends. Further, the new method also provides interface characteristics for immiscible blends. The interactions between the blend components has a direct bearing on the strength of adhesion at the interface and hence the hydrodynamic interaction. Understanding the characteristic of interfaces which decides the miscibility level of the blend and their end applications is made easy by the present method. The efficacy of the present method is demonstrated for few binary and ternary blends.

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

NASA Astrophysics Data System (ADS)

Bali, Ashoka; Chetty, Raju; Mallik, Ramesh Chandra

2014-04-01

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbSxTe(1-x) and PbSexTe(1-x) (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predicted stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.

Phase diagrams for understanding gold-seeded growth of GaAs and InAs nanowires

NASA Astrophysics Data System (ADS)

Ghasemi, Masoomeh; Johansson, Jonas

2017-04-01

Phase diagrams are useful tools to study the phase equilibria of nanowire materials systems because the growth of nanowires is accompanied by phase formation and phase transition. We have modeled the phase equilibria of the As-Au-Ga ternary system by means of the CALPHAD method. This method is a well-established semi-empirical technique for thermodynamic modeling in which Gibbs energy functions with free parameters are defined for all phases in a system followed by adjusting these parameters to the experimental data. Using the resulting As-Au-Ga thermodynamic database, four vertical cuts of this ternary system are calculated and all show good agreement with experiments. This ternary system is particularly useful for predicting the state of the Au seed alloys when growing GaAs nanowires and we discuss such predictions. Similar calculations are performed for Au-seeded InAs nanowires. We show that the vapor-liquid-solid (VLS) growth fails for InAs nanowires, while GaAs nanowires can grow from a liquid particle. Our calculations are in agreement with experimental data on the growth of Au-seeded GaAs and InAs nanowires.

Interaction of human low density lipoprotein and apolipoprotein B with ternary lipid microemulsion. Physical and functional properties.

PubMed

Chun, P W; Brumbaugh, E E; Shiremann, R B

1986-12-31

Based on data from sedimentation velocity experiments, electrophoresis, electron microscopy, cellular uptake studies, scanning molecular sieve chromatography using a quasi-three-dimensional data display and flow performance liquid chromatography (FPLC), models for the interaction of human serum low density lipoprotein (LDL) and of apolipoprotein B (apo B) with a ternary lipid microemulsion (ME) are proposed. The initial step in the interaction of LDL (Stokes radius 110 A) with the ternary microemulsion (Stokes radius 270 A) appears to be attachment of the LDL to emulsion particles. This attachment is followed by a very slow fusion into particles having a radius of approx. 280 A. Sonication of this mixture yields large aggregates. Electron micrographs of deoxycholate-solubilized apo B indicate an arrangement of apo B resembling strings of beads. During incubation, these particles also attach to the ternary microemulsion particles and, upon sonication, spherical particles result which resemble native LDL particles in size. Scanning chromatography corroborates the electron microscopy results. By appropriate choice of display angles in a quasi-three-dimensional display of the scanning data (corrected for gel apparent absorbance) taken at equal time intervals during passage of a sample through the column, changes in molecular radius of less than 10 A can be detected visually. Such a display gives a quantitative estimate of 101 +/- 2 A for these particles (compared to 110 A for native LDL). The LDL-ME particles and apo B-ME particles compete efficiently with native LDL for cellular binding and uptake. Cellular association studies indicate that both LDL- and apo B-ME particles are effective vehicles for lipid delivery into cells.

Interaction between Saikosaponin D, Paeoniflorin, and Human Serum Albumin.

PubMed

Liang, Guo-Wu; Chen, Yi-Cun; Wang, Yi; Wang, Hong-Mei; Pan, Xiang-Yu; Chen, Pei-Hong; Niu, Qing-Xia

2018-01-27

Saikosaponin D (SSD) and paeoniflorin (PF) are the major active constituents of Bupleuri Radix and Paeonia lactiflora Pall , respectively, and have been widely used in China to treat liver and other diseases for many centuries. We explored the binding of SSD/PF to human serum albumin (HSA) by using fluorospectrophotometry, circular dichroism (CD) and molecular docking. Both SSD and PF produced a conformational change in HSA. Fluorescence quenching was accompanied by a blue shift in the fluorescence spectra. Co-binding of PF and SSD also induced quenching and a conformational change in HSA. The Stern-Volmer equation showed that quenching was dominated by static quenching. The binding constant for ternary interaction was below that for binary interaction. Site-competitive experiments demonstrated that SSD/PF bound to site I (subdomain IIA) and site II (subdomain IIIA) in HSA. Analysis of thermodynamic parameters indicated that hydrogen bonding and van der Waals forces were mostly responsible for the binary association. Also, there was energy transfer upon binary interaction. Molecular docking supported the experimental findings in conformation, binding sites and binding forces.

Effect of humic acid & bacterial exudates on sorption-desorption interactions of 90Sr with brucite.

PubMed

Ashworth, Hollie; Abrahamsen-Mills, Liam; Bryan, Nick; Foster, Lynn; Lloyd, Jonathan R; Kellet, Simon; Heath, Sarah

2018-05-18

One of the nuclear fuel storage ponds at Sellafield (United Kingdom) is open to the air, and has contained a significant inventory of corroded magnox fuel and sludge for several decades. As a result, some fission products have also been released into solution. 90Sr is known to constitute a small mass of the radionuclides present in the pond, but due to its solubility and activity, it is at risk of challenging effluent discharge limits. The sludge is predominantly composed of brucite (Mg(OH)2), and organic molecules are known to be present in the pond liquor with occasional algal blooms restricting visibility. Understanding the chemical interactions of these components is important to inform ongoing sludge retrievals and effluent management. Additionally, interactions of radionuclides with organics at high pH will be an important consideration for the evolution of cementitious backfilled disposal sites in the UK. Batch sorption-desorption experiments were performed with brucite, 90Sr and natural organic matter (NOM) (humic acid (HA) and Pseudanabaena catenata cyanobacterial growth supernatant) in both binary and ternary systems at high pH. Ionic strength, pH and order of addition of components were varied. 90Sr was shown not to interact strongly with the bulk brucite surface in binary systems under pH conditions relevant to the pond. HA in both binary and ternary systems demonstrated a strong affinity for the brucite surface. Ternary systems containing HA demonstrated enhanced sorption of 90Sr at pH 11.5 and vice versa, likely via formation of strontium-humate complexes regardless of the order of addition of components. The distribution coefficients show HA sorption to be reversible at all pH values studied, and it appeared to control 90Sr behaviour at pH 11.5. Ternary systems containing cyanobacterial supernatant demonstrated a difference in 90Sr behaviour when the culture had been subjected to irradiation in the first stages of its growth.

Detection of ternary and quaternary fission fragments from 252Cf with a position-sensitive ΔE-E telescope based on silicon detectors

NASA Astrophysics Data System (ADS)

Ahmadov, G. S.; Kopatch, Yu. N.; Telezhnikov, S. A.; Ahmadov, F. I.; Granja, C.; Garibov, A. A.; Pospisil, S.

2015-07-01

The silicon based pixel detector Timepix is a multi-parameter detector which gives simultaneously information about position, energy and arrival time of a particle hitting the detector. Applying the ΔE-E method with these detectors makes it possible to determine types of detected particles, separating them by charge. Using a thin silicon detector with thickness of 12 μm combined with a Timepix (300 μm), a ΔE-E telescope has been constructed. The telescope provides information about position, energy, time and type of registered particles. The emission probabilities and the energy distributions of ternary particles (He, Li, Be) from 252Cf spontaneous fission source were determined using this telescope. Besides the ternary particles, a few events were collected, which were attributed to the "pseudo" quaternary fission.

Hardness behavior of binary and ternary niobium alloys at 77 and 300 K

NASA Technical Reports Server (NTRS)

Stephens, J. R.; Witzke, W. R.

1974-01-01

The effects of alloy additions of zirconium, hafnium, molybdenum, tungsten, rhenium, ruthenium, osmium, rhodium, and iridium on the hardness of niobium was determined. Both binary and ternary alloys were investigated by means of hardness tests at 77 K and 300 K. Results showed that atomic size misfit plays a dominant role in controlling hardness of binary niobium alloys. Alloy softening, which occurred at dilute solute additions, is most likely due to an extrinsic mechanism involving interaction between solute elements and interstitial impurities.

Interactions Among Plants, Insects, and Microbes: Elucidation of Inter-Organismal Chemical Communications in Agricultural Ecology.

PubMed

Beck, John J; Alborn, Hans; Block, Anna; Christensen, Shawn A; Hunter, Charles T; Rering, Caitlin C; Seidl-Adams, Irmgard; Stuhl, Charles; Torto, Baldwyn; Tumlinson, James H

2018-06-12

The last two decades have witnessed a sustained increase in the study of plant-emitted volatiles and their role in plant-insect, plant-microbe and plant-plant interactions. While each of these binary systems involves complex chemical and biochemical processes between two organisms, the progression of increasing complexity of a ternary system (i.e., plant-insect-microbe), and the study of a ternary system requires non-trivial planning. This planning can include: an experimental design that factors in potential overarching ecological interactions regarding the binary or ternary system; correctly identifying and understanding unexpected observations that may occur during the experiment; and, thorough interpretation of the resultant data. This challenge of planning, performing and interpreting a plant's defensive response to multiple biotic stressors will be even greater when abiotic stressors (i.e., temperature or water) are factored into the system. To fully understand the system, we need to not only continue to investigate and understand the volatile profiles, but also include and understand the biochemistry of the plant's response to these stressors. In this paper, we provide examples and discuss interaction considerations with respect to how readers and future authors of the Journal of Agricultural and Food Chemistry can contribute their expertise toward the extraction and interpretation of chemical information exchanged between agricultural commodities and their associated pests. This holistic, multidisciplinary and thoughtful approach to interactions of plants, insects, and microbes, and the resultant response of the plants, can lead to a better understanding of agricultural ecology, in turn leading to practical and viable solutions to agricultural problems.

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

PubMed

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.

The role of wine polysaccharides on salivary protein-tannin interaction: A molecular approach.

PubMed

Brandão, Elsa; Silva, Mafalda Santos; García-Estévez, Ignacio; Williams, Pascale; Mateus, Nuno; Doco, Thierry; de Freitas, Victor; Soares, Susana

2017-12-01

Polysaccharides are described to inhibit aggregation between food polyphenols and salivary proteins (SP) and may hence lead to astringency modulation. In this work, the effect of two wine polysaccharides (arabinogalactan proteins-AGPs and rhamnogalacturonan II- RGII) on SP-polyphenol interaction was evaluated. In general, both polysaccharides were effective to inhibit or reduce SP-polyphenol interaction and aggregation. They can act by two different mechanisms (ternary or competitive) depending on the SP-tannin pair. In the case of salivary P-B peptide, AGPs and RGII seem to act by a ternary mechanism, in which they surround this complex, enhancing its solubility. Concerning acidic proline-rich proteins (aPRPs), it was possible to observe both mechanisms, depending on the tannin and the polysaccharide involved. Overall, this work point out for a specific property of wine polysaccharides important to modulate this and other beverages and food astringency perception. Copyright © 2017 Elsevier Ltd. All rights reserved.

Acute Toxicity of Ternary Cd-Cu-Ni and Cd-Ni-Zn Mixtures to Daphnia magna: Dominant Metal Pairs Change along a Concentration Gradient.

PubMed

Traudt, Elizabeth M; Ranville, James F; Meyer, Joseph S

2017-04-18

Multiple metals are usually present in surface waters, sometimes leading to toxicity that currently is difficult to predict due to potentially non-additive mixture toxicity. Previous toxicity tests with Daphnia magna exposed to binary mixtures of Ni combined with Cd, Cu, or Zn demonstrated that Ni and Zn strongly protect against Cd toxicity, but Cu-Ni toxicity is more than additive, and Ni-Zn toxicity is slightly less than additive. To consider multiple metal-metal interactions, we exposed D. magna neonates to Cd, Cu, Ni, or Zn alone and in ternary Cd-Cu-Ni and Cd-Ni-Zn combinations in standard 48 h lethality tests. In these ternary mixtures, two metals were held constant, while the third metal was varied through a series that ranged from nonlethal to lethal concentrations. In Cd-Cu-Ni mixtures, the toxicity was less than additive, additive, or more than additive, depending on the concentration (or ion activity) of the varied metal and the additivity model (concentration-addition or independent-action) used to predict toxicity. In Cd-Ni-Zn mixtures, the toxicity was less than additive or approximately additive, depending on the concentration (or ion activity) of the varied metal but independent of the additivity model. These results demonstrate that complex interactions of potentially competing toxicity-controlling mechanisms can occur in ternary-metal mixtures but might be predicted by mechanistic bioavailability-based toxicity models.

First-principles investigations on structural, elastic and mechanical properties of BNxAs1‑x ternary alloys

NASA Astrophysics Data System (ADS)

Zhang, Junqin; Ma, Huihui; Zhao, Bin; Wei, Qun; Yang, Yintang

2018-05-01

A systematic investigation of the structural optimization, elastic and mechanical properties of the BNxAs1‑x ternary alloys are reported in the present work using the density-functional theory with the generalized gradient approximation (GGA) of the exchange-correlation functional. Some of the constants which are used to analyze the properties including elastic constants and modulus, and some parameters describing the elastic anisotropy and Debye temperature are also calculated. Our calculations were performed to evaluate the equilibrium lattice constant and band structure compared with the available theoretical works. On the one hand, our results might be expected to provide a theoretical basis for future study of BNxAs1‑x alloys towards elastic or mechanical properties. On the other hand, we draw a conclusion that BNxAs1‑x alloys show direct bandgap when x equals 0.25, 0.5 or 0.75. We obtained the elastic modulus, Poisson’s ratio and universal anisotropic index which are used to demonstrate the elastic anisotropy of these alloys which is proved according to our calculations. Also, we calculated the Debye temperature to illustrate covalent interactions and obtained the lower limit of the thermal conductivity for further research.

The crystal structure of the new ternary antimonide Dy 3Cu 20+xSb 11-x ( x≈2)

NASA Astrophysics Data System (ADS)

Fedyna, L. O.; Bodak, O. I.; Fedorchuk, A. O.; Tokaychuk, Ya. O.

2005-06-01

New ternary antimonide Dy 3Cu 20+xSb 11-x ( x≈2) was synthesized and its crystal structure was determined by direct methods from X-ray powder diffraction data (diffractometer DRON-3M, Cu Kα-radiation, R=6.99%,R=12.27%,R=11.55%). The compound crystallizes with the own cubic structure type: space group F 4¯ 3m, Pearson code cF272, a=16.6150(2) Å,Z=8. The structure of the Dy 3Cu 20Sb 11-x ( x≈2) can be obtained from the structure type BaHg 11 by doubling of the lattice parameter and subtraction of 16 atoms. The studied structure was compared with the structures of known compounds, which crystallize in the same space group with similar cell parameters.

Nb2OsB2, with a new twofold superstructure of the U3Si2 type: Synthesis, crystal chemistry and chemical bonding

NASA Astrophysics Data System (ADS)

Mbarki, Mohammed; Touzani, Rachid St.; Fokwa, Boniface P. T.

2013-07-01

The new ternary metal-rich boride, Nb2OsB2, was synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere. The compound was characterized from single-crystal X-ray data and EDX measurements. It crystallizes as a new superstructure (space group P4/mnc, no. 128) of the tetragonal U3Si2-structure type with lattice parameters a=5.922(1) Å and c=6.879(2) Å. All of the B atoms are involved in B2 dumbbells with B-B distances of 1.89(4) Å. Structure relaxation using VASP (Vienna ab intio Simulation Package) has confirmed the space group and the lattice parameters. According to electronic structure calculations (TB-LMTO-ASA), the homoatomic B-B interactions are optimized and very strong, but relatively strong heteroatomic Os-B, Nb-B and Nb-Os bonds are also found: These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of this new phase. The density of state at the Fermi level predicts metallic behavior, as expected, from this metal-rich boride.

Vibration effect on the Soret-induced convection of ternary mixture in a rectangular cavity heated from below

NASA Astrophysics Data System (ADS)

Lyubimova, T. P.; Zubova, N. A.

2017-06-01

This paper presents the results of numerical simulation of the Soret-induced convection of ternary mixture in the rectangular cavity elongated in horizontal direction in gravity field. The cavity has rigid impermeable boundaries. It is heated from the bellow and undergoes translational linearly polarized vibrations of finite amplitude and frequency in the horizontal direction. The problem is solved by finite difference method in the framework of full unsteady non-linear approach. The procedure of diagonalization of the molecular diffusion coefficient matrix is applied, allowing to eliminate cross-diffusion components in the equations and to reduce the number of the governing parameters. The calculations are performed for model ternary mixture with positive separation ratios of the components. The data on the vibration effect on temporal evolution of instantaneous and average fields and integral characteristics of the flow and heat and mass transfer at different levels of gravity are obtained.

Complexin induces a conformational change at the membrane-proximal C-terminal end of the SNARE complex

PubMed Central

Choi, Ucheor B; Zhao, Minglei; Zhang, Yunxiang; Lai, Ying; Brunger, Axel T

2016-01-01

Complexin regulates spontaneous and activates Ca2+-triggered neurotransmitter release, yet the molecular mechanisms are still unclear. Here we performed single molecule fluorescence resonance energy transfer experiments and uncovered two conformations of complexin-1 bound to the ternary SNARE complex. In the cis conformation, complexin-1 induces a conformational change at the membrane-proximal C-terminal end of the ternary SNARE complex that specifically depends on the N-terminal, accessory, and central domains of complexin-1. The complexin-1 induced conformation of the ternary SNARE complex may be related to a conformation that is juxtaposing the synaptic vesicle and plasma membranes. In the trans conformation, complexin-1 can simultaneously interact with a ternary SNARE complex via the central domain and a binary SNARE complex consisting of syntaxin-1A and SNAP-25A via the accessory domain. The cis conformation may be involved in activation of synchronous neurotransmitter release, whereas both conformations may be involved in regulating spontaneous release. DOI: http://dx.doi.org/10.7554/eLife.16886.001 PMID:27253060

Enhanced fluidity liquid chromatography of inulin fructans using ternary solvent strength and selectivity gradients.

PubMed

Bennett, Raffeal; Olesik, Susan V

2018-01-25

The value of exploring selectivity and solvent strength ternary gradients in enhanced fluidity liquid chromatography (EFLC) is demonstrated for the separation of inulin-type fructans from chicory. Commercial binary pump systems for supercritical fluid chromatography only allow for the implementation of ternary solvent strength gradients which can be restrictive for the separation of polar polymeric analytes. In this work, a custom system was designed to extend the capability of EFLC to allow tuning of selectivity or solvent strength in ternary gradients. Gradient profiles were evaluated using the Berridge function (RF 1 ), normalized resolution product (NRP), and gradient peak capacity (P c ). Selectivity gradients provided the separation of more analytes over time. The RF 1 function showed favor to selectivity gradients with comparable P c to that of solvent strength gradients. NRP did not strongly correlate with P c or RF 1 score. EFLC with the hydrophilic interaction chromatography, HILIC, separation mode was successfully employed to separate up to 47 fructan analytes in less than 25 min using a selectivity gradient. Copyright © 2017 Elsevier B.V. All rights reserved.

Enthalpy of mixing of liquid systems for lead free soldering: Ni-Sb-Sn system.

PubMed

Elmahfoudi, A; Fürtauer, S; Sabbar, A; Flandorfer, H

2012-04-20

The partial and integral enthalpies of mixing of liquid ternary Ni-Sb-Sn alloys were determined along five sections x Sb / x Sn  = 3:1, x Sb / x Sn  = 1:1, x Sb / x Sn  = 1:3, x Ni / x Sn  = 1:4, and x Ni / x Sb  = 1:4 at 1000 °C in a large compositional range using drop calorimetry techniques. The mixing enthalpy of Ni-Sb alloys was determined at the same temperature and described by a Redlich-Kister polynomial. The other binary data were carefully evaluated from literature values. Our measured ternary data were fitted on the basis of an extended Redlich-Kister-Muggianu model for substitutional solutions. Additionally, a comparison of these results to the extrapolation model of Toop is given. The entire ternary system shows exothermic values of Δ mix H ranging from approx. -1300 J/mol, the minimum in the Sb-Sn binary system down to approx. -24,500 J/mol towards Ni-Sb. No significant ternary interaction could be deduced from our data.

Ceruloplasmin: Macromolecular Assemblies with Iron-Containing Acute Phase Proteins

PubMed Central

Samygina, Valeriya R.; Sokolov, Alexey V.; Bourenkov, Gleb; Petoukhov, Maxim V.; Pulina, Maria O.; Zakharova, Elena T.; Vasilyev, Vadim B.; Bartunik, Hans; Svergun, Dmitri I.

2013-01-01

Copper-containing ferroxidase ceruloplasmin (Cp) forms binary and ternary complexes with cationic proteins lactoferrin (Lf) and myeloperoxidase (Mpo) during inflammation. We present an X-ray crystal structure of a 2Cp-Mpo complex at 4.7 Å resolution. This structure allows one to identify major protein–protein interaction areas and provides an explanation for a competitive inhibition of Mpo by Cp and for the activation of p-phenylenediamine oxidation by Mpo. Small angle X-ray scattering was employed to construct low-resolution models of the Cp-Lf complex and, for the first time, of the ternary 2Cp-2Lf-Mpo complex in solution. The SAXS-based model of Cp-Lf supports the predicted 1∶1 stoichiometry of the complex and demonstrates that both lobes of Lf contact domains 1 and 6 of Cp. The 2Cp-2Lf-Mpo SAXS model reveals the absence of interaction between Mpo and Lf in the ternary complex, so Cp can serve as a mediator of protein interactions in complex architecture. Mpo protects antioxidant properties of Cp by isolating its sensitive loop from proteases. The latter is important for incorporation of Fe3+ into Lf, which activates ferroxidase activity of Cp and precludes oxidation of Cp substrates. Our models provide the structural basis for possible regulatory role of these complexes in preventing iron-induced oxidative damage. PMID:23843990

Electrical transport and thermochromic properties of polyaniline/chitosan/Co3O4 ternary nano composite

NASA Astrophysics Data System (ADS)

V, Mini; Kamath, Archana; S, Raghu; Chapi, Sharanappa; H, Devendrappa

2015-06-01

A new Polyaniline/ chitosan/ Co3O4 (CPAESCO) ternary nanocomposite is prepared by in situ oxidation polymerization of aniline in the presence of (NH4)2S2O8, chitosan and Co3O4. The Structural, Thermal, Optical and Electrical features of Polyaniline (PANI), Polyaniline/ chitosan (CPANI) and CPAESCO were analyzed using FT-IR, TGA, UV-vis analysis and Impedance spectroscopy by varying temperature. The results show that the introduction of the Co3O4 nanoparticles into CPANI matrix enhanced its properties. Mott's parameters show 3D -VRH Type conduction in it.

A facile single-step synthesis of ternary multicore magneto-plasmonic nanoparticles.

PubMed

Benelmekki, Maria; Bohra, Murtaza; Kim, Jeong-Hwan; Diaz, Rosa E; Vernieres, Jerome; Grammatikopoulos, Panagiotis; Sowwan, Mukhles

2014-04-07

We report a facile single-step synthesis of ternary hybrid nanoparticles (NPs) composed of multiple dumbbell-like iron-silver (FeAg) cores encapsulated by a silicon (Si) shell using a versatile co-sputter gas-condensation technique. In comparison to previously reported binary magneto-plasmonic NPs, the advantage conferred by a Si shell is to bind the multiple magneto-plasmonic (FeAg) cores together and prevent them from aggregation at the same time. Further, we demonstrate that the size of the NPs and number of cores in each NP can be modulated over a wide range by tuning the experimental parameters.

PDZ Domain-containing 1 (PDZK1) Protein Regulates Phospholipase C-β3 (PLC-β3)-specific Activation of Somatostatin by Forming a Ternary Complex with PLC-β3 and Somatostatin Receptors*

PubMed Central

Kim, Jung Kuk; Kwon, Ohman; Kim, Jinho; Kim, Eung-Kyun; Park, Hye Kyung; Lee, Ji Eun; Kim, Kyung Lock; Choi, Jung Woong; Lim, Seyoung; Seok, Heon; Lee-Kwon, Whaseon; Choi, Jang Hyun; Kang, Byoung Heon; Kim, Sanguk; Ryu, Sung Ho; Suh, Pann-Ghill

2012-01-01

Phospholipase C-β (PLC-β) is a key molecule in G protein-coupled receptor (GPCR)-mediated signaling. Many studies have shown that the four PLC-β subtypes have different physiological functions despite their similar structures. Because the PLC-β subtypes possess different PDZ-binding motifs, they have the potential to interact with different PDZ proteins. In this study, we identified PDZ domain-containing 1 (PDZK1) as a PDZ protein that specifically interacts with PLC-β3. To elucidate the functional roles of PDZK1, we next screened for potential interacting proteins of PDZK1 and identified the somatostatin receptors (SSTRs) as another protein that interacts with PDZK1. Through these interactions, PDZK1 assembles as a ternary complex with PLC-β3 and SSTRs. Interestingly, the expression of PDZK1 and PLC-β3, but not PLC-β1, markedly potentiated SST-induced PLC activation. However, disruption of the ternary complex inhibited SST-induced PLC activation, which suggests that PDZK1-mediated complex formation is required for the specific activation of PLC-β3 by SST. Consistent with this observation, the knockdown of PDZK1 or PLC-β3, but not that of PLC-β1, significantly inhibited SST-induced intracellular Ca2+ mobilization, which further attenuated subsequent ERK1/2 phosphorylation. Taken together, our results strongly suggest that the formation of a complex between SSTRs, PDZK1, and PLC-β3 is essential for the specific activation of PLC-β3 and the subsequent physiologic responses by SST. PMID:22528496

Fast Electron Correlation Methods for Molecular Clusters without Basis Set Superposition Errors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamiya, Muneaki; Hirata, So; Valiev, Marat

2008-02-19

Two critical extensions to our fast, accurate, and easy-to-implement binary or ternary interaction method for weakly-interacting molecular clusters [Hirata et al. Mol. Phys. 103, 2255 (2005)] have been proposed, implemented, and applied to water hexamers, hydrogen fluoride chains and rings, and neutral and zwitterionic glycine–water clusters with an excellent result for an initial performance assessment. Our original method included up to two- or three-body Coulomb, exchange, and correlation energies exactly and higher-order Coulomb energies in the dipole–dipole approximation. In this work, the dipole moments are replaced by atom-centered point charges determined so that they reproduce the electrostatic potentials of themore » cluster subunits as closely as possible and also self-consistently with one another in the cluster environment. They have been shown to lead to dramatic improvement in the description of short-range electrostatic potentials not only of large, charge-separated subunits like zwitterionic glycine but also of small subunits. Furthermore, basis set superposition errors (BSSE) known to plague direct evaluation of weak interactions have been eliminated by com-bining the Valiron–Mayer function counterpoise (VMFC) correction with our binary or ternary interaction method in an economical fashion (quadratic scaling n2 with respect to the number of subunits n when n is small and linear scaling when n is large). A new variant of VMFC has also been proposed in which three-body and all higher-order Coulomb effects on BSSE are estimated approximately. The BSSE-corrected ternary interaction method with atom-centered point charges reproduces the VMFC-corrected results of conventional electron correlation calculations within 0.1 kcal/mol. The proposed method is significantly more accurate and also efficient than conventional correlation methods uncorrected of BSSE.« less

Folding of thyroglobulin in the calnexin/calreticulin pathway and its alteration by loss of Ca2+ from the endoplasmic reticulum.

PubMed Central

Di Jeso, Bruno; Ulianich, Luca; Pacifico, Francesco; Leonardi, Antonio; Vito, Pasquale; Consiglio, Eduardo; Formisano, Silvestro; Arvan, Peter

2003-01-01

During its initial folding in the endoplasmic reticulum (ER), newly synthesized thyroglobulin (Tg) is known to interact with calnexin and other ER molecular chaperones, but its interaction with calreticulin has not been examined previously. In the present study, we have investigated the interactions of endogenous Tg with calreticulin and with several other ER chaperones. We find that, in FRTL-5 and PC-Cl3 cells, calnexin and calreticulin interact with newly synthesized Tg in a carbohydrate-dependent manner, with largely overlapping kinetics that are concomitant with the maturation of Tg intrachain disulphide bonds, preceding Tg dimerization and exit from the ER. Calreticulin co-precipitates more newly synthesized Tg than does calnexin; however, using two different experimental approaches, calnexin and calreticulin were found in ternary complexes with Tg, making this the first endogenous protein reported in ternary complexes with calnexin and calreticulin in the ER of live cells. Depletion of Ca(2+) from the ER elicited by thapsigargin (a specific inhibitor of ER Ca(2+)-ATPases) results in retention of Tg in this organelle. Interestingly, thapsigargin treatment induces the premature exit of Tg from the calnexin/calreticulin cycle, while stabilizing and prolonging interactions of Tg with BiP (immunoglobulin heavy chain binding protein) and GRP94 (glucose-regulated protein 94), two chaperones whose binding is not carbohydrate-dependent. Our results suggest that calnexin and calreticulin, acting in ternary complexes with a large glycoprotein substrate such as Tg, might be engaged in the folding of distinct domains, and indicate that lumenal Ca(2+) strongly influences the folding of exportable glycoproteins, in part by regulating the balance of substrate binding to different molecular chaperone systems within the ER. PMID:12401114

A silencing-mediated enhancement of osteogenic differentiation by supramolecular ternary siRNA polyplexes comprising biocleavable cationic polyrotaxanes and anionic fusogenic peptides.

PubMed

Inada, Takasuke; Tamura, Atsushi; Terauchi, Masahiko; Yamaguchi, Satoshi; Yui, Nobuhiko

2018-01-30

Gene silencing of noggin by small interfering RNA (siRNA) is a promising approach for the treatment of bone defects, because noggin deactivates bone morphogenetic protein-2 (BMP-2) and suppresses osteogenic differentiation. Here, we demonstrated the silencing of the noggin gene by siRNA polyplexes composed of noggin-targeted siRNA and biocleavable cationic polyrotaxanes (DMAE-SS-PRX). To improve the endosomal escape efficiencies of the DMAE-SS-PRX/siRNA polyplexes, anionic and fusogenic GALA peptides were integrated onto the DMAE-SS-PRX/siRNA polyplexes via simple electrostatic interactions. The formation of ternary complexes was confirmed by gel electrophoresis, dynamic light scattering, and zeta-potential measurements. Although the association of GALA peptides with the DMAE-SS-PRX/siRNA polyplexes did not remarkably affect the cellular uptake efficiency of siRNA, the endosomal escape efficiency was remarkably increased for GALA/DMAE-SS-PRX/siRNA ternary polyplexes because of the endosomal and lysosomal membrane destabilization by GALA peptides. Consequently, GALA/DMAE-SS-PRX/siRNA ternary polyplexes showed significantly higher gene silencing efficiency against noggin and enhanced the BMP-2-mediated osteogenic differentiation efficiency. Therefore, we concluded that GALA/DMAE-SS-PRX/siRNA ternary polyplexes can be effective siRNA carriers for suppressing the expression of specific endogenous genes. Consequently, we believe that a more practical approach in vivo will be the combined use of BMP-2 and GALA/DMAE-SS-PRX/siRNA ternary polyplexes, because it will improve the efficacy of bone regeneration therapy.

The measurement and estimation of the low-pressure gas viscosity of the replacement ternary blend halo-alkane refrigerant MP-39

NASA Astrophysics Data System (ADS)

Matthews, G. P.; Dowdell, D. C.; Wells, I.

1997-07-01

A capillary gas flow viscometer has been used to measure the shear viscosity of the ternary blend refrigerant MP-39 (52% chlorodifluoromethane; 15% 1,1-difluoroethane and 33% 2-chloro-1,1,1,2-tetrafluoroethane) in the gaseous phase at pressures up to 0.1 MPa, relative to a nitrogen standard in the temperature range 308 - 403 K. Recorded flow times were corrected for small temperature drifts, kinetic energy effects, gas imperfection effects and slip flow. The pressure and temperature conditions were chosen such that curved pipe flow and turbulence effects were negligible. The resulting viscosities agree to within 3.1% with predictions based on the semi-empirical equations of Wilke and of Herning and Zipperer. Potential parameters for the three mixture components are presented, but the incompatibility of these parameters precludes their use in the more sophisticated Brokaw approximation.

Synthesis, structure, and optoelectronic properties of II-IV-V 2 materials

DOE PAGES

Martinez, Aaron D.; Fioretti, Angela N.; Toberer, Eric S.; ...

2017-03-07

II-IV-V 2 materials offer the promise of enhanced functionality in optoelectronic devices due to their rich ternary chemistry. In this review, we consider the potential for new optoelectronic devices based on nitride, phosphide, and arsenide II-IV-V 2 materials. As ternary analogs to the III-V materials, these compounds share many of the attractive features that have made the III-Vs the basis of modern optoelectronic devices (e.g. high mobility, strong optical absorption). Control of cation order parameter in the II-IV-V 2 materials can produce significant changes in optoelectronic properties at fixed chemical composition, including decoupling band gap from lattice parameter. Recent progressmore » has begun to resolve outstanding questions concerning the structure, dopability, and optical properties of the II-IV-V 2 materials. Furthermore, remaining research challenges include growth optimization and integration into heterostructures and devices.« less

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bali, Ashoka, E-mail: rcmallik@physics.iisc.ernet.in; Chetty, Raju, E-mail: rcmallik@physics.iisc.ernet.in; Mallik, Ramesh Chandra, E-mail: rcmallik@physics.iisc.ernet.in

2014-04-24

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbS{sub x}Te{sub (1−x)} and PbSe{sub x}Te{sub (1−x)} (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predictedmore » stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.« less

Insulin-like Growth Factor (IGF) Signaling Requires αvβ3-IGF1-IGF Type 1 Receptor (IGF1R) Ternary Complex Formation in Anchorage Independence, and the Complex Formation Does Not Require IGF1R and Src Activation

PubMed Central

Fujita, Masaaki; Takada, Yoko K.; Takada, Yoshikazu

2013-01-01

Integrin αvβ3 plays a role in insulin-like growth factor 1 (IGF1) signaling (integrin-IGF1 receptor (IGF1R) cross-talk) in non-transformed cells in anchorage-dependent conditions. We reported previously that IGF1 directly binds to αvβ3 and induces αvβ3-IGF1-IGF1R ternary complex formation in these conditions. The integrin-binding defective IGF1 mutant (R36E/R37E) is defective in inducing ternary complex formation and IGF signaling, whereas it still binds to IGF1R. We studied if IGF1 can induce signaling in anchorage-independent conditions in transformed Chinese hamster ovary cells that express αvβ3 (β3-CHO) cells. Here we describe that IGF1 signals were more clearly detectable in anchorage-independent conditions (polyHEMA-coated plates) than in anchorage-dependent conditions. This suggests that IGF signaling is masked by signals from cell-matrix interaction in anchorage-dependent conditions. IGF signaling required αvβ3 expression, and R36E/R37E was defective in inducing signals in polyHEMA-coated plates. These results suggest that αvβ3-IGF1 interaction, not αvβ3-extracellular matrix interaction, is essential for IGF signaling. Inhibitors of IGF1R, Src, AKT, and ERK1/2 did not suppress αvβ3-IGF-IGF1R ternary complex formation, suggesting that activation of these kinases are not required for ternary complex formation. Also, mutations of the β3 cytoplasmic tail (Y747F and Y759F) that block β3 tyrosine phosphorylation did not affect IGF1R phosphorylation or AKT activation. We propose a model in which IGF1 binding to IGF1R induces recruitment of integrin αvβ3 to the IGF-IGF1R complex and then β3 and IGF1R are phosphorylated. It is likely that αvβ3 should be together with the IGF1-IGF1R complex for triggering IGF signaling. PMID:23243309

PAM-Dependent Target DNA Recognition and Cleavage by C2c1 CRISPR-Cas Endonuclease

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Hui; Gao, Pu; Rajashankar, Kanagalaghatta R.

C2c1 is a newly identified guide RNA-mediated type V-B CRISPR-Cas endonuclease that site-specifically targets and cleaves both strands of target DNA. We have determined crystal structures of Alicyclobacillus acidoterrestris C2c1 (AacC2c1) bound to sgRNA as a binary complex and to target DNAs as ternary complexes, thereby capturing catalytically competent conformations of AacC2c1 with both target and non-target DNA strands independently positioned within a single RuvC catalytic pocket. Moreover, C2c1-mediated cleavage results in a staggered seven-nucleotide break of target DNA. crRNA adopts a pre-ordered five-nucleotide A-form seed sequence in the binary complex, with release of an inserted tryptophan, facilitating zippering upmore » of 20-bp guide RNA:target DNA heteroduplex on ternary complex formation. Notably, the PAM-interacting cleft adopts a “locked” conformation on ternary complex formation. Structural comparison of C2c1 ternary complexes with their Cas9 and Cpf1 counterparts highlights the diverse mechanisms adopted by these distinct CRISPR-Cas systems, thereby broadening and enhancing their applicability as genome editing tools.« less

Application of a constant hole volume Sanchez-Lacombe equation of state to mixtures relevant to polymeric foaming.

PubMed

von Konigslow, Kier; Park, Chul B; Thompson, Russell B

2018-06-06

A variant of the Sanchez-Lacombe equation of state is applied to several polymers, blowing agents, and saturated mixtures of interest to the polymer foaming industry. These are low-density polyethylene-carbon dioxide and polylactide-carbon dioxide saturated mixtures as well as polystyrene-carbon dioxide-dimethyl ether and polystyrene-carbon dioxide-nitrogen ternary saturated mixtures. Good agreement is achieved between theoretically predicted and experimentally determined solubilities, both for binary and ternary mixtures. Acceptable agreement with swelling ratios is found with no free parameters. Up-to-date pure component Sanchez-Lacombe characteristic parameters are provided for carbon dioxide, dimethyl ether, low-density polyethylene, nitrogen, polylactide, linear and branched polypropylene, and polystyrene. Pure fluid low-density polyethylene and nitrogen parameters exhibit more moderate success while still providing acceptable quantitative estimations. Mixture estimations are found to have more moderate success where pure components are not as well represented. The Sanchez-Lacombe equation of state is found to correctly predict the anomalous reversal of solubility temperature dependence for low critical point fluids through the observation of this behaviour in polystyrene nitrogen mixtures.

pH-specific hydrothermal assembly of binary and ternary Pb(II)-(O,N-carboxylic acid) metal organic framework compounds: correlation of aqueous solution speciation with variable dimensionality solid-state lattice architecture and spectroscopic signatures.

PubMed

Gabriel, C; Perikli, M; Raptopoulou, C P; Terzis, A; Psycharis, V; Mateescu, C; Jakusch, T; Kiss, T; Bertmer, M; Salifoglou, A

2012-09-03

Hydrothermal pH-specific reactivity in the binary/ternary systems of Pb(II) with the carboxylic acids N-hydroxyethyl-iminodiacetic acid (Heida), 1,3-diamino-2-hydroxypropane-N,N,N',N'-tetraacetic acid (Dpot), and 1,10-phenanthroline (Phen) afforded the new well-defined crystalline compounds [Pb(Heida)](n)·nH(2)O(1), [Pb(Phen)(Heida)]·4H(2)O(2), and [Pb(3)(NO(3))(Dpot)](n)(3). All compounds were characterized by elemental analysis, FT-IR, solution or/and solid-state NMR, and single-crystal X-ray diffraction. The structures in 1-2 reveal the presence of a Pb(II) center coordinated to one Heida ligand, with 1 exhibiting a two-dimensional (2D) lattice extending to a three-dimensional (3D) one through H-bonding interactions. The concurrent aqueous speciation study of the binary Pb(II)-Heida system projects species complementing the synthetic efforts, thereby lending credence to a global structural speciation strategy in investigating binary/ternary Pb(II)-Heida/Phen systems. The involvement of Phen in 2 projects the significance of nature and reactivity potential of N-aromatic chelators, disrupting the binary lattice in 1 and influencing the nature of the ultimately arising ternary 3D lattice. 3 is a ternary coordination polymer, where Pb(II)-Dpot coordination leads to a 2D metal-organic-framework material with unique architecture. The collective physicochemical properties of 1-3 formulate the salient features of variable dimensionality metal-organic-framework lattices in binary/ternary Pb(II)-(hydroxy-carboxylate) structures, based on which new Pb(II) materials with distinct architecture and spectroscopic signature can be rationally designed and pursued synthetically.

The role of the electrolyte in the selective dissolution of metal alloys

NASA Astrophysics Data System (ADS)

Policastro, Steven A.

Dealloying plays an important role in several corrosion processes, including pitting corrosion through the formation of local cathodes from the selective dissolution of intermetallic particles and stress-corrosion cracking in which it is responsible for injecting cracks from the surface into the undealloyed bulk material. Additionally, directed dealloying in the laboratory to form nanoporous structures has been the subject of much recent study because of the unique structural properties that the porous layer provides. In order to better understand the physical reasons for dealloying as well as understand the parameters that influence the evolution of the microstructure, several models have been proposed. Current theoretical descriptions of dealloying have been very successful in explaining some features of selective dissolution but additional behaviors can be included into the model to improve understanding of the dealloying process. In the present work, the effects of electrolyte component interactions, temperature, alloy cohesive energies, and applied potential on the development of nanoporosity via the selective dissolution of the less-noble component from binary and ternary alloys are considered. Both a kinetic Monte-Carlo (KMC) model of the behavior of the metal atoms and the electrolyte ions at the metal-solution interface and a phase-yield model of ligament coarsening are developed. By adding these additional parameters into the KMC model, a rich set of behaviors is observed in the simulation results. From the simulation results, it is suggested that selectively dissolving a binary alloy in a very aggressive electrolyte that targeted the LN atoms could provide a porous microstructure that retained a higher concentration of the LN atoms in its ligaments and thus retain more of the mechanical properties of the bulk alloy. In addition, by adding even a small fraction of a third, noble component to form a ternary alloy the dissolution kinetics of the least noble component can be dramatically altered, providing a means of controlling dealloying depth. Some molecular dynamics calculations are used to justify the assumptions of metal atom motion in the KMC model. A recently developed parameter-space exploration technique, COERCE, is employed to optimize the process of obtaining meaningful parameter values from the KMC simulation.

Experimental investigation of the phase equilibria and thermodynamic assessment in the U-Ga and U-Al-Ga systems

NASA Astrophysics Data System (ADS)

Moussa, Chantal; Berche, Alexandre; Barbosa, José; Pasturel, Mathieu; Stepnik, Bertrand; Tougait, Olivier

2018-02-01

The phase relations in the binary U-Ga and ternary U-Al-Ga systems were established as an isopleth section and two isothermal sections at 900 K and 1150 K for the whole concentration range, respectively. They were experimentally determined by means of powder and single crystal XRD, SEM-EDS analyses on both as-cast and heat-treated samples and DTA measurements. Both systems were thermodynamically assessed using the Calphad method based on the available data, i.e. phase relations and thermodynamic properties. The new description of the U-Ga phase diagram improves the composition-temperature description for most of invariant reactions. The U-Al-Ga system is characterized by large ternary extensions of the binary phases and the absence of ternary intermediate phase at both 900 K and 1150 K. These experimental results are nicely reproduced by the Calphad assessment, allowing to extract the thermodynamic parameters further used to calculate the liquidus projection and the invariant reactions along with their temperature.

Domain Nucleation Rates and Interfacial Line Tensions in Supported Bilayers of Ternary Mixtures Containing Galactosylceramide

PubMed Central

Blanchette, Craig D.; Lin, Wan-Chen; Orme, Christine A.; Ratto, Timothy V.; Longo, Marjorie L.

2008-01-01

Domains within the plane of the plasma membrane, referred to as membrane rafts, have been a topic of considerable interest in the field of membrane biophysics. Although model membrane systems have been used extensively to study lipid phase behavior as it relates to the existence of rafts, very little work has focused on either the initial stage of lipid domain nucleation, or the relevant physical parameters such as temperature and interfacial line tension which control nucleation. In this work, we utilize a method in which the kinetic process of lipid domain nucleation is imaged by atomic force microscopy and modeled using classical theory of nucleation to map interfacial line tension in ternary lipid mixtures. These mixtures consist of a fluid phase lipid component (1,2-dilauroyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, or 1,2-dioleoyl-sn-glycero-3-phosphocholine), a solid phase component (galactosylceramide), and cholesterol. Interfacial line tension measurements of galactosylceramide-rich domains track with our previously measured area/perimeter ratios and height mismatches measured here. Line tension also follows known trends in cholesterol interactions and partitioning, as we observed previously with area/perimeter ratios. Our line tension measurements are discussed in combination with recent line tension measurements to address line tension regulation by cholesterol and the dynamic nature of membrane rafts. PMID:18065459

Theoretical and experimental investigation of drug-polymer interaction and miscibility and its impact on drug supersaturation in aqueous medium.

PubMed

Baghel, Shrawan; Cathcart, Helen; O'Reilly, Niall J

2016-10-01

Amorphous solid dispersions (ASDs) have the potential to offer higher apparent solubility and bioavailability of BCS class II drugs. Knowledge of the solid state drug-polymer solubility/miscibility and their mutual interaction are fundamental requirements for the effective design and development of such systems. To this end, we have carried out a comprehensive investigation of various ASD systems of dipyridamole and cinnarizine in polyvinylpyrrolidone (PVP) and polyacrylic acid (PAA) at different drug loadings. Theoretical and experimental examinations (by implementing binary and ternary Flory-Huggins (F-H) theory) related to drug-polymer interaction/miscibility including solubility parameter approach, melting point depression method, phase diagram, drug-polymer interaction in the presence of moisture and the effect of drug loading on interaction parameter were performed. The information obtained from this study was used to predict the stability of ASDs at different drug loadings and under different thermal and moisture conditions. Thermal and moisture sorption analysis not only provided the composition-dependent interaction parameter but also predicted the composition dependent miscibility. DPM-PVP, DPM-PAA and CNZ-PAA systems have shown molecular level mixing over the complete range of drug loading. For CNZ-PVP, the presence of a single Tg at lower drug loadings (10, 20 and 35%w/w) indicates the formation of solid solution. However, drug recrystallization was observed for samples with higher drug weight fractions (50 and 65%w/w). Finally, the role of polymer in maintaining drug supersaturation has also been explored. It has been found that drug-polymer combinations capable of hydrogen-bonding in the solution state (DPM-PVP, DPM-PAA and CNZ-PAA) are more effective in preventing drug crystallization compared to the drug-polymer systems without such interaction (CNZ-PVP). The DPM-PAA system outperformed all other ASDs in various stability conditions (dry-state, in the presence of moisture and in solution state), which was attributed to the drug's low crystallization tendency, the strong DPM-PAA interaction, the robustness of this interaction against moisture or water and the ability of PAA in maintaining DPM supersaturation. Copyright © 2016 Elsevier B.V. All rights reserved.

Interference of fission amplitudes of neutron resonances and T-odd asymmetry for various prescission third particles in the ternary fission of nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Bunakov, V. E.; Kadmensky, S. S.

Differential cross sections for reactions of the true ternary fission of nuclei that was induced by cold polarized neutrons were constructed with allowance of the effect that Coriolis interaction and the interference between fission amplitudes of neutron resonances excited in fissile nuclei upon incidentneutron capture by target nuclei exerted on angular distributions of prescission third particles (alpha particles, neutrons, or photons). It is shown that T -odd TRI- and ROT-type asymmetries for prescission alpha particles are associated with, respectively, the odd and even components of the Coriolis interaction-perturbed amplitude of angular distributions of particles belonging to the types indicated above.more » These asymmetries have angular distributions differing from each other and stemming from a nontrivial dependence of these components on the neutron-resonance spins J{sub s} and their projections K{sub s} onto the symmetry axis of the nucleus involved. It is shown that angular distributions of prescission photons and neutrons from reactions of the ternary fission of nuclei that is induced by cold polarized neutrons are determined by the effect of Coriolis forces exclusively. Therefore, the emerging T-odd asymmetries have a character of a ROT-type asymmetry and are universal for all target nuclei.« less

Interactions of diamines with adenosine-5'-triphosphate (ATP) in the systems including copper(II) ions.

PubMed

Bregier-Jarzebowska, R; Gasowska, A; Hoffmann, S K; Lomozik, L

2016-09-01

Interactions were studied in the systems ATP/tn and ATP/Put (tn=1,3-diaminopropane, Put=putrescine) whereas the complexation reactions in ternary systems Cu(II)/ATP/tn and Cu(II)/ATP/Put. Results of the potentiometric and spectroscopic studies evidenced the formation of adducts of the type (ATP)H x (PA), where PA=diamine. The thermodynamic stability of the complexes and the mode of interactions were determined. On the basis of analysis of changes in the positions of NMR signals, in the pH range of (ATP)H 3 (Put) formation, the preferred centres of the interaction between ATP and Put are the endocyclic nitrogen atoms from the nucleotide. On the other hand, the shorter diamine tn in the entire pH range reacts with the phosphate groups from ATP. The positive centres of noncovalent interactions are the protonated NH x + groups from amines. In both complexes Cu(ATP)H 2 (tn) and Cu(ATP)H 3 (Put) formed in ternary systems at pH<6.5, the amines are in the outer sphere of coordination with the noncovalent interaction with anchoring Cu(ATP). Only the phosphate groups from the nucleotide take part in metalation. At higher pH in the range of Cu(ATP)(PA) complex formation, significant differences in the reactions of the two amines appear. The shorter one (tn) binds Cu(II) ions with two nitrogen atoms, while putrescine coordinates in the monofunctional mode, which is undoubtedly related to the differences in lengths of methylene chain. This explains the considerable differences in the stability of Cu(ATP)(tn) and Cu(ATP)(Put). In both complexes the nucleotide is coordinated through phosphate groups. As a result of noncovalent interactions ATP forms molecular complexes with 1,3-diaminopropane and 1,4-diaminobutane (putrescine). Significant differences in the mode of interactions between the two diamines were observed in ATP/diamine binary systems and in ternary systems Cu(II)/ATP/diamine, at high pH. Copyright © 2016 Elsevier Inc. All rights reserved.

Effect of Natural Organic Matter on Plutonium Sorption to Goethite

DOE PAGES

Conroy, Nathan A.; Zavarin, Mavrik; Kersting, Annie B.; ...

2016-11-21

For this research, the effect of citric acid (CA), desferrioxamine B (DFOB), fulvic acid (FA), and humic acid (HA) on plutonium (Pu) sorption to goethite was studied as a function of organic carbon concentration and pH using batch sorption experiments at 5 mg C·L –1 and 50 mg C·L –1 natural organic matter (NOM), 10 –9–10 –10 M 238Pu, and 0.1 g·L –1 goethite concentrations, at pH 3, 5, 7, and 9. Low sorption of ligands coupled with strong Pu complexation decreased Pu sorption at pH 5 and 7, relative to a ligand-free system. Conversely, CA, FA, and HA increasedmore » Pu sorption to goethite at pH 3, suggesting ternary complex formation or, in the case of humic acid, incorporation into HA aggregates. Mechanisms for ternary complex formation were characterized by Fourier transform infrared spectroscopy in the absence of Pu. CA and FA demonstrated clear surface interactions at pH 3, HA appeared unchanged suggesting HA aggregates had formed, and no DFOB interactions were observed. Plutonium sorption decreased in the presence of DFOB (relative to a ligand free system) at all pH values examined. Thus, DFOB does not appear to facilitate formation of ternary Pu-DFOB-goethite complexes. At pH 9, Pu sorption in the presence of all NOM increased relative to pH 5 and 7; speciation models attributed this to Pu(IV) hydrolysis competing with ligand complexation, increasing sorption. In conclusion, the results indicate that in simple Pu-NOM-goethite ternary batch systems, NOM will decrease Pu sorption to goethite at all but particularly low pH conditions.« less

Effect of Natural Organic Matter on Plutonium Sorption to Goethite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Conroy, Nathan A.; Zavarin, Mavrik; Kersting, Annie B.

For this research, the effect of citric acid (CA), desferrioxamine B (DFOB), fulvic acid (FA), and humic acid (HA) on plutonium (Pu) sorption to goethite was studied as a function of organic carbon concentration and pH using batch sorption experiments at 5 mg C·L –1 and 50 mg C·L –1 natural organic matter (NOM), 10 –9–10 –10 M 238Pu, and 0.1 g·L –1 goethite concentrations, at pH 3, 5, 7, and 9. Low sorption of ligands coupled with strong Pu complexation decreased Pu sorption at pH 5 and 7, relative to a ligand-free system. Conversely, CA, FA, and HA increasedmore » Pu sorption to goethite at pH 3, suggesting ternary complex formation or, in the case of humic acid, incorporation into HA aggregates. Mechanisms for ternary complex formation were characterized by Fourier transform infrared spectroscopy in the absence of Pu. CA and FA demonstrated clear surface interactions at pH 3, HA appeared unchanged suggesting HA aggregates had formed, and no DFOB interactions were observed. Plutonium sorption decreased in the presence of DFOB (relative to a ligand free system) at all pH values examined. Thus, DFOB does not appear to facilitate formation of ternary Pu-DFOB-goethite complexes. At pH 9, Pu sorption in the presence of all NOM increased relative to pH 5 and 7; speciation models attributed this to Pu(IV) hydrolysis competing with ligand complexation, increasing sorption. In conclusion, the results indicate that in simple Pu-NOM-goethite ternary batch systems, NOM will decrease Pu sorption to goethite at all but particularly low pH conditions.« less

A Ternary Brain-Computer Interface Based on Single-Trial Readiness Potentials of Self-initiated Fine Movements: A Diversified Classification Scheme

PubMed Central

Abou Zeid, Elias; Rezazadeh Sereshkeh, Alborz; Schultz, Benjamin; Chau, Tom

2017-01-01

In recent years, the readiness potential (RP), a type of pre-movement neural activity, has been investigated for asynchronous electroencephalogram (EEG)-based brain-computer interfaces (BCIs). Since the RP is attenuated for involuntary movements, a BCI driven by RP alone could facilitate intentional control amid a plethora of unintentional movements. Previous studies have mainly attempted binary single-trial classification of RP. An RP-based BCI with three or more states would expand the options for functional control. Here, we propose a ternary BCI based on single-trial RPs. This BCI classifies amongst an idle state, a left hand and a right hand self-initiated fine movement. A pipeline of spatio-temporal filtering with per participant parameter optimization was used for feature extraction. The ternary classification was decomposed into binary classifications using a decision-directed acyclic graph (DDAG). For each class pair in the DDAG structure, an ordered diversified classifier system (ODCS-DDAG) was used to select the best among various classification algorithms or to combine the results of different classification algorithms. Using EEG data from 14 participants performing self-initiated left or right key presses, punctuated with rest periods, we compared the performance of ODCS-DDAG to a ternary classifier and four popular multiclass decomposition methods using only a single classification algorithm. ODCS-DDAG had the highest performance (0.769 Cohen's Kappa score) and was significantly better than the ternary classifier and two of the four multiclass decomposition methods. Our work supports further study of RP-based BCI for intuitive asynchronous environmental control or augmentative communication. PMID:28596725

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

NASA Astrophysics Data System (ADS)

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.

Phase Behavior in Blends of Asymmetrical Polyolefins

NASA Astrophysics Data System (ADS)

Nedoma, Alisyn Jenise

This dissertation presents the most comprehensive study of chi to date for a single pair of homopolymers. Polyisobutylene (component B) and deuterated polybutadiene with 63 % 1,2 addition (component C) were selected for this study because they exhibit a large window of miscibility and may be tailored to cross the spinodal at experimentally accessible temperatures. Binary blends were designed across a range of values for NB/ NC and the composition of the blend, φB, to study the effect of these parameters on the measured value, chi sc. In addition to the strict temperature dependence presumed for chi, this study documented a composition and molecular weight dependence. The empirical expression for chisc, measured using small angle neutron scattering, was three times more dependent on composition then the expression for chi used to predict thermodynamic behavior. Despite this three-fold diminished dependence on φB, the composition-dependent chi profoundly affected the phase behavior of binary blends. A range of values was studied for NB/ NC ≤ 1, and in all cases φB,cirt was found to be < 0.5, in stark contrast to the expectation of Flory-Huggins Theory that φB,crit ≥ 0.5. This effect was shown to result from the combined effects of a composition-dependent chi and N B/NC removed from values of 1. Remarkable agreement was obtained between the predicted phase diagrams and measured phase transitions, over a range of values for NB/ NC and φB, by accounting for the composition and molecular weight dependence of chi. The miscibility of binary B/C blends was used as the basis for designing a diblock copolymer (component A-C) to order immiscible binary blends of polyisobutylene and deuterated polybutadiene with 89 % 1,2 addition (component A). The copolymer comprised one block chemically identical to component C (miscible in component B) and one block chemically identical to component A. This is in contrast to the majority of ternary blend studies which comprise A/B/A-B polymer systems with neutral interactions between each homopolymer and the corresponding block of the diblock copolymer. Ternary A/B/A-C blends exhibit a favorable interaction between the B homopolymer and C block, demonstrated by the miscibility of B/C blends. The A-C diblock copolymer surfactant can produce microstructures when added to A/B blends at much lower concentrations of copolymer than for an analagous A-B copolymer. This dissertation introduces the use of lamellar structure factor that fits scattering profiles unsuitable for the microemulsion fit. In addition, the lamellar fits include as adjustable parameters the size of each microdomain and corresponding interfacial width. These fit values agree quantitatively with independently generated predictions using self-consistent field theory, indicating a broad understanding of the physical parameters that affect thermodynamic behavior in the A/B/A-C system studied. This dissertation presents a study for which the concentration of diblock copolymer was fixed and the composition of the A and B homopolymers was systematically varied across a range of compositions including φA,crit. The experiment corresponded to tracing the copolymer isopleth on a ternary phase prism. Theoretical groups have predicted a rich phase behavior along the isopleth for similar ternary systems, however, the observed phase behavior was quantitatively identical for all blends studied. Self-consistent field theory predictions agreed with fit values of the domain spacing and microdomain widths. There was no discernible correlation between φA and phase behavior. This finding, and that of the study with critical A/B/A-C blends, together suggest that NA/NB correlates strongly with the phase behavior of a blend, while φ A does not. This relationship, captured by mean-field theory, provides a simple method for tuning the phase behavior of polymer nanocomposites without using additional surfactant. (Abstract shortened by UMI.)

Effect of substrate interaction on the degradation of methyl tert-butyl ether, benzene, toluene, ethylbenzene, and xylene by Rhodococcus sp.

PubMed

Lee, Eun-Hee; Cho, Kyung-Suk

2009-08-15

It was examined the substrate interactions of benzene (B), tolulene (T), ethylbenzene (E), xylene (X), and methyl tert-butyl ether (M) in binary, ternary, quaternary, and quinary mixtures by Rhodococcus sp. EH831 that could aerobically degrade all of five single components. The specific degradation rates (SDRs) of B, T, E, X, and M were 234, 913, 131, 184 and 139 micromol g-dry cell weight (DCW)(-1)h(-1), respectively. In binary, ternary, quaternary, and quinary mixtures of them, ethylbenzene was the strongest inhibitor for the other substrates, and methyl tert-butyl ether was the weakest inhibitor. Interestingly, no degradation of benzene and methyl tert-butyl ether was found in the coexistence of ethylbenzene. The degradation of benzene followed only after toluene became exhausted when both was present. Ethylbenzene was least inhibited by methyl tert-butyl ether and most inhibited by toluene.

Interactions between the cyclic AMP receptor protein and the alpha subunit of RNA polymerase at the Escherichia coli galactose operon P1 promoter.

PubMed

Attey, A; Belyaeva, T; Savery, N; Hoggett, J; Fujita, N; Ishihama, A; Busby, S

1994-10-25

DNAase I footprinting has been used to study open complexes between Escherichia coli RNA polymerase and the galactose operon P1 promoter, both in the absence and the presence of CRP (the cyclic AMP receptor protein, a transcription activator). From the effects of deletion of the C-terminal part of the RNA polymerase alpha subunit, we deduce that alpha binds at the upstream end of both the binary RNA polymerase-galP1 and ternary RNA polymerase-CRP-galP1 complexes. Disruption of the alpha-upstream contact suppresses open complex formation at galP1 at lower temperatures. In ternary RNA polymerase-CRP-galP1 complexes, alpha appears to make direct contact with Activating Region 1 in CRP. DNAase I footprinting has been used to detect and quantify interactions between purified alpha and CRP bound at galP1.

Interactions between the cyclic AMP receptor protein and the alpha subunit of RNA polymerase at the Escherichia coli galactose operon P1 promoter.

PubMed Central

Attey, A; Belyaeva, T; Savery, N; Hoggett, J; Fujita, N; Ishihama, A; Busby, S

1994-01-01

DNAase I footprinting has been used to study open complexes between Escherichia coli RNA polymerase and the galactose operon P1 promoter, both in the absence and the presence of CRP (the cyclic AMP receptor protein, a transcription activator). From the effects of deletion of the C-terminal part of the RNA polymerase alpha subunit, we deduce that alpha binds at the upstream end of both the binary RNA polymerase-galP1 and ternary RNA polymerase-CRP-galP1 complexes. Disruption of the alpha-upstream contact suppresses open complex formation at galP1 at lower temperatures. In ternary RNA polymerase-CRP-galP1 complexes, alpha appears to make direct contact with Activating Region 1 in CRP. DNAase I footprinting has been used to detect and quantify interactions between purified alpha and CRP bound at galP1. Images PMID:7971267

Magnesium-Aluminum-Zirconium Oxide Amorphous Ternary Composite: A Dense and Stable Optical Coating

NASA Technical Reports Server (NTRS)

Sahoo, N. K.; Shapiro, A. P.

1998-01-01

In the present work, the process parameter dependent optical and structural properties of MgO-Al(2)O(3)-ZrO(2) ternary mixed-composite material have been investigated. Optical properties were derived from spectrophotometric measurements. The surface morphology, grain size distributions, crystallographic phases and process dependent material composition of films have been investigated through the use of Atomic Force Microscopy (AFM), X-ray diffraction analysis and Energy Dispersive X- ray (EDX) analysis. EDX analysis made evident the correlation between the optical constants and the process dependent compositions in the films. It is possible to achieve environmentally stable amorphous films with high packing density under certain optimized process conditions.

Study of absorption and re-emission processes in a ternary liquid scintillation system

NASA Astrophysics Data System (ADS)

Xiao, Hua-Lin; Li, Xiao-Bo; Zheng, Dong; Cao, Jun; Wen, Liang-Jian; Wang, Nai-Yan

2010-11-01

Liquid scintillators are widely used as the neutrino target in neutrino experiments. The absorption and emission of different components of a ternary liquid scintillator (Linear Alkyl Benzene (LAB) as the solvent, 2,5-diphenyloxazole (PPO) as the fluor and p-bis-(o-methylstyryl)-benzene (bis-MSB) as wavelength shifter) are studied. It is shown that the absorption of this liquid scintillator is dominant by LAB and PPO at wavelengths less than 349 nm, and the absorption by bis-MSB becomes prevalent at the wavelength larger than 349 nm. The fluorescence quantum yields, which are the key parameters to model the absorption and re-emission processes in large liquid scintillation detectors, are measured.

MgO-Al2O3-ZrO2 Amorphous Ternary Composite: A Dense and Stable Optical Coating

NASA Technical Reports Server (NTRS)

Shaoo, Naba K.; Shapiro, Alan P.

1998-01-01

The process-parameter-dependent optical and structural properties of MgO-Al2O3-ZrO2 ternary mixed-composite material were investigated. Optical properties were derived from spectrophotometric measurements. The surface morphology, grain size distributions, crystallographic phases, and process- dependent material composition of films were investigated through the use of atomic force microscopy, x-ray diffraction analysis, and energy-dispersive x-ray analysis. Energy-dispersive x-ray analysis made evident the correlation between the optical constants and the process-dependent compositions in the films. It is possible to achieve environmentally stable amorphous films with high packing density under certain optimized process conditions.

Ternary metal-rich sulfide with a layered structure

DOEpatents

Franzen, Hugo F.; Yao, Xiaoqiang

1993-08-17

A ternary Nb-Ta-S compound is provided having the atomic formula, Nb.sub.1.72 Ta.sub.3.28 S.sub.2, and exhibiting a layered structure in the sequence S-M3-M2-M1-M2-M3-S wherein S represents sulfur layers and M1, M2, and M3 represent Nb/Ta mixed metal layers. This sequence generates seven sheets stacked along the [001] direction of an approximate body centered cubic crystal structure with relatively weak sulfur-to-sulfur van der Waals type interactions between adjacent sulfur sheets and metal-to-metal bonding within and between adjacent mixed metal sheets.

Metal hydrides as electrode/catalyst materials for oxygen evolution/reduction in electrochemical devices

DOEpatents

Bugga, Ratnakumar V.; Halpert, Gerald; Fultz, Brent; Witham, Charles K.; Bowman, Robert C.; Hightower, Adrian

1997-01-01

An at least ternary metal alloy of the formula, AB.sub.(5-Y)X(.sub.y), is claimed. In this formula, A is selected from the rare earth elements, B is selected from the elements of groups 8, 9, and 10 of the periodic table of the elements, and X includes at least one of the following: antimony, arsenic, and bismuth. Ternary or higher-order substitutions, to the base AB.sub.5 alloys, that form strong kinetic interactions with the predominant metals in the base metal hydride are used to form metal alloys with high structural integrity after multiple cycles of hydrogen sorption.

Preparation of pure chitosan film using ternary solvents and its super absorbency.

PubMed

Wang, Xuejun; Lou, Tao; Zhao, Wenhua; Song, Guojun

2016-11-20

Chemical modification and graft copolymerization were commonly adopted to prepare super absorbent materials. However, physical microstructure of pure chitosan film was optimized to improve the water uptake capacity in this study. Chitosan films with micro-nanostructure were prepared by a ternary solvent system. The optimal process parameters are 1% acetic acid water solution: dioxane: dimethyl sulfoxide=90: 2.5: 7.5 (v/v/v) with chitosan concentration at 1.25% (w/v). The water uptake capacity of the chitosan film prepared under the optimal process parameters was 896g/g. The prepared chitosan films also exhibited high water uptake capacity in response to external stimuli such as temperature, pH and salt. This finding may provide another way for improving the water absorbency. The pure chitosan film may find potential applications especially in the fields of hygienic products and biomedicine due to its super water absorbency and nontoxicity. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ternary Blends of High Aluminate Cement, Fly ash and Blast-furnace slag for Sewerage Lining Mortar

NASA Astrophysics Data System (ADS)

Chao, L. C.; Kuo, C. P.

2018-01-01

High aluminate cement (HAC), fly ash (FA) and blast-furnace slag (BFS) have been treated sustainable materials for the use of cement products for wastewater infrastructure due to their capabilities of corrosion resistance. The purpose of this study is to optimize a ternary blend of above mentioned materials for a special type of mortar for sewerage lining. By the using of Taguchi method, four control parameters including water/cementitious material ratio, mix water content, fly ash content and blast-furnace slag content were considered in nine trial mix designs in this study. By evaluating target properties including (1) maximization of compressive strength, (2) maximization of electricity resistance and (3) minimization of water absorption rate, the best possible levels for each control parameter were determined and the optimal mix proportions were verified. Through the implementation of the study, a practical and completed idea for designing corrosion resistive mortar comprising HAC, FA and BSF is provided.

Ternary mixed crystal effects on interface optical phonon and electron-phonon coupling in zinc-blende GaN/AlxGa1-xN spherical quantum dots

NASA Astrophysics Data System (ADS)

Huang, Wen Deng; Chen, Guang De; Yuan, Zhao Lin; Yang, Chuang Hua; Ye, Hong Gang; Wu, Ye Long

2016-02-01

The theoretical investigations of the interface optical phonons, electron-phonon couplings and its ternary mixed effects in zinc-blende spherical quantum dots are obtained by using the dielectric continuum model and modified random-element isodisplacement model. The features of dispersion curves, electron-phonon coupling strengths, and its ternary mixed effects for interface optical phonons in a single zinc-blende GaN/AlxGa1-xN spherical quantum dot are calculated and discussed in detail. The numerical results show that there are three branches of interface optical phonons. One branch exists in low frequency region; another two branches exist in high frequency region. The interface optical phonons with small quantum number l have more important contributions to the electron-phonon interactions. It is also found that ternary mixed effects have important influences on the interface optical phonon properties in a single zinc-blende GaN/AlxGa1-xN quantum dot. With the increase of Al component, the interface optical phonon frequencies appear linear changes, and the electron-phonon coupling strengths appear non-linear changes in high frequency region. But in low frequency region, the frequencies appear non-linear changes, and the electron-phonon coupling strengths appear linear changes.

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

PubMed Central

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

1995-01-01

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. Images PMID:7540136

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

PubMed

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.

Thermoelectric materials ternary penta telluride and selenide compounds

DOEpatents

Sharp, Jeffrey W.

2001-01-01

Ternary tellurium compounds and ternary selenium compounds may be used in fabricating thermoelectric devices with a thermoelectric figure of merit (ZT) of 1.5 or greater. Examples of such compounds include Tl.sub.2 SnTe.sub.5, Tl.sub.2 GeTe.sub.5, K.sub.2 SnTe.sub.5 and Rb.sub.2 SnTe.sub.5. These compounds have similar types of crystal lattice structures which include a first substructure with a (Sn, Ge) Te.sub.5 composition and a second substructure with chains of selected cation atoms. The second substructure includes selected cation atoms which interact with selected anion atoms to maintain a desired separation between the chains of the first substructure. The cation atoms which maintain the desired separation between the chains occupy relatively large electropositive sites in the resulting crystal lattice structure which results in a relatively low value for the lattice component of thermal conductivity (.kappa..sub.g). The first substructure of anion chains indicates significant anisotropy in the thermoelectric characteristics of the resulting semiconductor materials.

Thermoelectric materials: ternary penta telluride and selenide compounds

DOEpatents

Sharp, Jeffrey W.

2002-06-04

Ternary tellurium compounds and ternary selenium compounds may be used in fabricating thermoelectric devices with a thermoelectric figure of merit (ZT) of 1.5 or greater. Examples of such compounds include Tl.sub.2 SnTe.sub.5, Tl.sub.2 GeTe.sub.5, K.sub.2 SnTe.sub.5 and Rb.sub.2 SnTe.sub.5. These compounds have similar types of crystal lattice structures which include a first substructure with a (Sn, Ge) Te.sub.5 composition and a second substructure with chains of selected cation atoms. The second substructure includes selected cation atoms which interact with selected anion atoms to maintain a desired separation between the chains of the first substructure. The cation atoms which maintain the desired separation between the chains occupy relatively large electropositive sites in the resulting crystal lattice structure which results in a relatively low value for the lattice component of thermal conductivity (.kappa..sub.g). The first substructure of anion chains indicates significant anisotropy in the thermoelectric characteristics of the resulting semiconductor materials.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Hyekyoung; Kim, Sungwoo; Luther, Joseph M.

Silver dimetal chalcogenide (Ag-V-VI 2) ternary quantum dots (QDs) are emerging lead-free materials for optoelectronic devices due to their NIR band gaps, large absorption coefficients, and superior electronic properties. However, thin film-based devices of the ternary QDs still lag behind due to the lack of understanding of the surface chemistry, compared to that of lead chalcogenide QDs even with the same crystal structure. Here in this paper, the surface ligand interactions of AgSbS 2 QDs, synthesized with 1-dodecanethiol used as a stabilizer, are studied. For nonpolar (1 0 0) surfaces, it is suggested that the thiolate ligands are associated withmore » the crystal lattices, thus preventing surface oxidation by protecting sulfur after air-exposure, as confirmed through optical and surface chemical analysis. Otherwise, silver rich (1 1 1) surfaces are passivated by thiolate ligands, allowing ligand exchange processes for the conductive films. This in-depth investigation of the surface chemistry of ternary QDs will prompt the performance enhancement of their optoelectronic devices.« less

Integrated ternary artificial nacre via synergistic toughening of reduced graphene oxide/double-walled carbon nanotubes/poly(vinyl alcohol)

NASA Astrophysics Data System (ADS)

Gong, Shanshan; Wu, Mengxi; Jiang, Lei; Cheng, Qunfeng

2016-07-01

The synergistic toughening effect of building blocks and interface interaction exists in natural materials, such as nacre. Herein, inspired by one-dimensional (1D) nanofibrillar chitin and two-dimensional (2D) calcium carbonate platelets of natural nacre, we have fabricated integrated strong and tough ternary bio-inspired nanocomposites (artificial nacre) successfully via the synergistic effect of 2D reduced graphene oxide (rGO) nanosheets and 1D double-walled carbon nanotubes (DWNTs) and hydrogen bonding cross-linking with polyvinyl alcohol (PVA) matrix. Moreover, the crack mechanics model with crack deflection by 2D rGO nanosheets and crack bridging by 1D DWNTs and PVA chains induces resultant artificial nacre exhibiting excellent fatigue-resistance performance. These outstanding characteristics enable the ternary bioinspired nanocomposites have many promising potential applications, for instance, aerospace, flexible electronics devices and so forth. This synergistic toughening strategy also provides an effective way to assemble robust graphene-based nanocomposites.

Modeling the interaction of binary and ternary mixtures of estradiol with bisphenol A and bisphenol A F in an in vitro estrogen mediated transcriptional activation assay (T47D-KBluc).

EPA Science Inventory

Humans are concurrently exposed to xenoestrogens and to physiological levels of endogenous estrogens. Endogenous estrogen levels vary from low levels in infants to high levels during pregnancy and in young women. However, few studies have addressed how xenoestrogens interact with...

Tuning the surface properties of novel ternary iron(III) fluoride-based catalysts using the template effect of the matrix.

PubMed

Guo, Ying; Lippitz, Andreas; Saftien, Paul; Unger, Wolfgang E S; Kemnitz, Erhard

2015-03-21

Sol-gel prepared ternary FeF3-MgF2 materials have become promising heterogeneous catalysts due to their porosity and surface Lewis/Brønsted acidity (bi-acidity). Despite the good catalytic performance, nanoscopic characterisations of this type of material are still missing and the key factors controlling the surface properties have not yet been identified, impeding both a better understanding and further development of ternary fluoride catalysts. In this study, we characterised the interaction between the bi-acidic component (FeF3) and the matrix (MgF2) on the nano-scale. For the first time, the formation pathway of FeF3-MgF2 was profiled and the template effect of MgF2 during the synthesis process was discovered. Based on these new insights two novel materials, FeF3-CaF2 and FeF3-SrF2, were established, revealing that with decreasing the atomic numbers (from Sr to Mg), the ternary fluorides exhibited increasing surface acidity and surface area but decreasing pore size. These systematic changes gave rise to a panel of catalysts with tuneable surface and bulk properties either by changing the matrix alkaline earth metal fluoride or by adjusting their ratios to Fe or both. The template effect of the alkaline earth metal fluoride matrix was identified as the most probable key factor determining the surface properties and further influencing the catalytic performance in ternary fluoride based catalysts, and paves the way to targeted design of next-generation catalysts with tunable properties.

Composition dependent band offsets of ZnO and its ternary alloys

NASA Astrophysics Data System (ADS)

Yin, Haitao; Chen, Junli; Wang, Yin; Wang, Jian; Guo, Hong

2017-01-01

We report the calculated fundamental band gaps of wurtzite ternary alloys Zn1-xMxO (M = Mg, Cd) and the band offsets of the ZnO/Zn1-xMxO heterojunctions, these II-VI materials are important for electronics and optoelectronics. Our calculation is based on density functional theory within the linear muffin-tin orbital (LMTO) approach where the modified Becke-Johnson (MBJ) semi-local exchange is used to accurately produce the band gaps, and the coherent potential approximation (CPA) is applied to deal with configurational average for the ternary alloys. The combined LMTO-MBJ-CPA approach allows one to simultaneously determine both the conduction band and valence band offsets of the heterojunctions. The calculated band gap data of the ZnO alloys scale as Eg = 3.35 + 2.33x and Eg = 3.36 - 2.33x + 1.77x2 for Zn1-xMgxO and Zn1-xCdxO, respectively, where x being the impurity concentration. These scaling as well as the composition dependent band offsets are quantitatively compared to the available experimental data. The capability of predicting the band parameters and band alignments of ZnO and its ternary alloys with the LMTO-CPA-MBJ approach indicate the promising application of this method in the design of emerging electronics and optoelectronics.

Microwave irradiation induced modifications on the interfaces in SAN/EVA/PVC and PVAc/BPA/PVP ternary polymer blends: Positron lifetime study

NASA Astrophysics Data System (ADS)

Dinesh, Meghala; Chikkakuntappa, Ranganathaiah

2013-09-01

Ternary polymer blends of poly(styrene-co-acrylonitrile)/poly(ethylene-co-vinylacetate)/poly(vinyl chloride) (SAN/EVA/PVC) and poly(vinyl acetate)/bisphenol A/polyvinylpyrrolidone (PVAc/BPA/PVP) with different compositions have been prepared by solvent casting method and characterized by positron lifetime spectroscopy and differential scanning calorimetry DSC. Phase modifications have been induced by irradiating the blends with microwave radiation. These changes have been monitored by measuring the free-volume content in the blends. The results clearly show improved interactions between the constituent polymers of the blends upon microwave irradiation. However, the free-volume data and DSC measurements are found to be inadequate to reveal the changes at the interfaces and the interfaces determine the final properties of the blend. For this we have used hydrodynamic interaction (αij) approach developed by us to measure strength of hydrodynamic interaction at the interfaces. These results show that microwave irradiation stabilizes the interfaces if the blend contains strong polar groups. SAN/EVA/PVC blend shows an increased effective hydrodynamic interaction from -3.18 to -4.85 at composition 50/35/15 upon microwave irradiation and PVAc/BPA/PVP blend shows an increased effective hydrodynamic interaction from -3.81 to -7.57 at composition 20/50/30 after irradiation.

Quantum dot ternary-valued full-adder: Logic synthesis by a multiobjective design optimization based on a genetic algorithm

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klymenko, M. V.; Remacle, F., E-mail: fremacle@ulg.ac.be

2014-10-28

A methodology is proposed for designing a low-energy consuming ternary-valued full adder based on a quantum dot (QD) electrostatically coupled with a single electron transistor operating as a charge sensor. The methodology is based on design optimization: the values of the physical parameters of the system required for implementing the logic operations are optimized using a multiobjective genetic algorithm. The searching space is determined by elements of the capacitance matrix describing the electrostatic couplings in the entire device. The objective functions are defined as the maximal absolute error over actual device logic outputs relative to the ideal truth tables formore » the sum and the carry-out in base 3. The logic units are implemented on the same device: a single dual-gate quantum dot and a charge sensor. Their physical parameters are optimized to compute either the sum or the carry out outputs and are compatible with current experimental capabilities. The outputs are encoded in the value of the electric current passing through the charge sensor, while the logic inputs are supplied by the voltage levels on the two gate electrodes attached to the QD. The complex logic ternary operations are directly implemented on an extremely simple device, characterized by small sizes and low-energy consumption compared to devices based on switching single-electron transistors. The design methodology is general and provides a rational approach for realizing non-switching logic operations on QD devices.« less

Structure and reactivity of ferrihydrite-soil organic carbon-calcium ternary complexes

NASA Astrophysics Data System (ADS)

Yang, Y.; Adhikari, D.; Sowers, T.; Stuckey, J.; Poulson, S.; Sparks, D. L.

2017-12-01

Complete understanding about the interactions between soil organic carbon (SOC) and minerals is important for predicting the stability of SOC and its response to climate change. Recent studies have shown the importance of calcium (Ca)-bearing minerals and iron (Fe) oxide in associating with and stabilizing SOC. In this study, we have investigated the formation and reactivity of ferrihydrite-SOC-Ca ternary complexes. During the co-precipitation of ferrihydrite with SOC in the presence of Ca2+, 60% of SOC can be co-precipitated with ferrihydrite at a C/Fe (molar ratio) of up to 10, whereas the Ca/Fe ratio was saturated at 0.2. Increasing amount of Ca2+ did not affect the co-precipitation of SOC with ferrihydrite or the lability of ferrihydrite-bound SOC. In addition, microbial reduction of ferrihydrite and reductive release of ferrihydrite-bound SOC were not influenced by the presence of Ca, but the pathway for Fe mineral transformation during the reduction was affected by Ca. In the meantime, Fe reduction selectively released carboxylic-enriched SOC. As a comparison, the presence of SOC increased the incorporation of Ca into the structure of ferrihydrite. Our results indicate the formation of ferrihydrite-SOC-Ca complexes, with organic carbon bridging the ferrihydrite and Ca. Such ternary complexes potentially play an important role in regulating the interactions between SOC and mineral phases in soil.

First-principles interatomic potentials for transition-metal aluminides. III. Extension to ternary phase diagrams

NASA Astrophysics Data System (ADS)

Widom, Mike; Al-Lehyani, Ibrahim; Moriarty, John A.

2000-08-01

Modeling structural and mechanical properties of intermetallic compounds and alloys requires detailed knowledge of their interatomic interactions. The first two papers of this series [Phys. Rev. B 56, 7905 (1997); 58, 8967 (1998)] derived first-principles interatomic potentials for transition-metal (TM) aluminides using generalized pseudopotential theory (GPT). Those papers focused on binary alloys of aluminum with first-row transition metals and assessed the ability of GPT potentials to reproduce and elucidate the alloy phase diagrams of Al-Co and Al-Ni. This paper addresses the phase diagrams of the binary alloy Al-Cu and the ternary systems Al-Co-Cu and Al-Co-Ni, using GPT pair potentials calculated in the limit of vanishing transition-metal concentration. Despite this highly simplifying approximation, we find rough agreement with the known low-temperature phase diagrams, up to 50% total TM concentration provided the Co fraction is below 25%. Full composition-dependent potentials and many-body interactions would be required to correct deficiencies at higher Co concentration. Outside this troublesome region, the experimentally determined stable and metastable phases all lie on or near the convex hull of a scatter plot of energy versus composition. We verify, qualitatively, reported solubility ranges extending binary alloys into the ternary diagram in both Al-Co-Cu and Al-Co-Ni. Finally, we reproduce previously conjectured transition-metal positions in the decagonal quasicrystal phase.

Thermodynamics and Phase Behavior of Miscible Polymer Blends in the Presence of Supercritical Carbon Dioxide

NASA Astrophysics Data System (ADS)

Young, Nicholas Philip

The design of environmentally-benign polymer processing techniques is an area of growing interest, motivated by the desire to reduce the emission of volatile organic compounds. Recently, supercritical carbon dioxide (scCO 2) has gained traction as a viable candidate to process polymers both as a solvent and diluent. The focus of this work was to elucidate the nature of the interactions between scCO2 and polymers in order to provide rational insight into the molecular interactions which result in the unexpected mixing thermodynamics in one such system. The work also provides insight into the nature of pairwise thermodynamic interactions in multicomponent polymer-polymer-diluent blends, and the effect of these interactions on the phase behavior of the mixture. In order to quantify the strength of interactions in the multicomponent system, the binary mixtures were characterized individually in addition to the ternary blend. Quantitative analysis of was made tractable through the use of a model miscible polymer blend containing styrene-acrylonitrile copolymer (SAN) and poly(methyl methacrylate) (dPMMA), a mixture which has been considered for a variety of practical applications. In the case of both individual polymers, scCO2 is known to behave as a diluent, wherein the extent of polymer swelling depends on both temperature and pressure. The solubility of scCO 2 in each polymer as a function of temperature and pressure was characterized elsewhere. The SAN-dPMMA blend clearly exhibited lower critical solution temperature behavior, forming homogeneous mixtures at low temperatures and phase separating at elevated temperature. These measurements allowed the determination of the Flory-Huggins interaction parameter chi23 for SAN (species 2) and dPMMA (species 3) as a function of temperature at ambient pressure, in the absence of scCO2 (species 1). Characterization of the phase behavior of the multicomponent (ternary) mixture was also carried out by SANS. An in situ SANS environment was developed to allow measurement of blend miscibility in the presence of scCO2. The pressure-temperature phase behavior of the system could be mapped by approaching the point of phase separation by spinodal decomposition through pressure increases at constant temperature. For a roughly symmetric mixture of SAN and dPMMA, the temperature at which phase separation occurred could be decreased by over 125 °C. The extent to which the phase behavior of the multicomponent system could be tuned motivated further investigation into the interactions present within the homogeneous mixtures. Analysis of the SANS results for homogeneous mixtures was undertaken using a new multicomponent formalism of the random phase approximation theory. The scattering profiles obtained from the scCO2-SAN-dPMMA system could be predicted with reasonable success. The success of the theoretical predictions was facilitated by directly employing the interactions found in the binary experiments. Exploitation of the condition of homogeneity with respect to chemical potential allowed determination of interaction parameters for scCO2-SAN and 2-dPMMA within the multicomponent mixture (chi12 and chi13, respectively). Studying this system over a large range of the supercritical regime yielded insight on the nature of interactions in the system. Near the critical point of scCO 2, chi12 and chi13 increase monotonically as a function of pressure. Conversely, at elevated temperature away from the critical point, the interaction parameters are found to go through a minimum as a pressure increases. Analysis of the critical phenomenon associated with scCO2 suggests that the observed dependence of chi12 and chi13 on pressure are related to the magnitude of scCO 2 density fluctuations and the proximity of the system to the so-called density fluctuation ridge. By tuning the system parameters of the multicomponent mixture, the phase behavior can be altered through the balance of pairwise interactions been the constituent species. The presence of scCO2 in the mixtures appears to eliminate the existence of the metastable state that epitomizes most polymer-polymer mixtures. Thus it is shown that knowledge of the individual pairwise interactions in such multicomponent mixtures can greatly influence the resulting phase behavior, and provide insight into the design of improved functional materials with decreased environmental impacts.

Hierarchical MnO2/SnO2 heterostructures for a novel free-standing ternary thermite membrane.

PubMed

Yang, Yong; Zhang, Zhi-Cheng; Wang, Peng-Peng; Zhang, Jing-Chao; Nosheen, Farhat; Zhuang, Jing; Wang, Xun

2013-08-19

We report the synthesis of a novel hierarchical MnO2/SnO2 heterostructures via a hydrothermal method. Secondary SnO2 nanostructure grows epitaxially on the surface of MnO2 backbones without any surfactant, which relies on the minimization of surface energy and interfacial lattice mismatch. Detailed investigations reveal that the cover density and morphology of the SnO2 nanostructure can be tailored by changing the experimental parameter. Moreover, we demonstrate a bottom-up method to produce energetic nanocomposites by assembling nanoaluminum (n-Al) and MnO2/SnO2 hierarchical nanostructures into a free-standing MnO2/SnO2/n-Al ternary thermite membrane. This assembled approach can significantly reduce diffusion distances and increase their intimacy between the components. Different thermite mixtures were investigated to evaluate the corresponding activation energies using DSC techniques. The energy performance of the ternary thermite membrane can be manipulated through different components of the MnO2/SnO2 heterostructures. Overall, our work may open a new route for new energetic materials.

Alleviation of Fermi level pinning at metal/n-Ge interface with lattice-matched Si x Ge1‑ x ‑ y Sn y ternary alloy interlayer on Ge

NASA Astrophysics Data System (ADS)

Suzuki, Akihiro; Nakatsuka, Osamu; Sakashita, Mitsuo; Zaima, Shigeaki

2018-06-01

The impact of a silicon germanium tin (Si x Ge1‑ x ‑ y Sn y ) ternary alloy interlayer on the Schottky barrier height (SBH) of metal/Ge contacts with various metal work functions has been investigated. Lattice matching at the Si x Ge1‑ x ‑ y Sn y /Ge heterointerface is a key factor for controlling Fermi level pinning (FLP) at the metal/Ge interface. The Si x Ge1‑ x ‑ y Sn y ternary alloy interlayer having a small lattice mismatch with the Ge substrate can alleviate FLP at the metal/Ge interface significantly. A Si0.11Ge0.86Sn0.03 interlayer increases the slope parameter for the work function dependence of the SBH to 0.4. An ohmic behavior with an SBH below 0.15 eV can be obtained with Zr and Al/Si0.11Ge0.86Sn0.03/n-Ge contacts at room temperature.

A theoretical investigation of mixing thermodynamics, age-hardening potential, and electronic structure of ternary M11–xM2xB2 alloys with AlB2 type structure

PubMed Central

Alling, B.; Högberg, H.; Armiento, R.; Rosen, J.; Hultman, L.

2015-01-01

Transition metal diborides are ceramic materials with potential applications as hard protective thin films and electrical contact materials. We investigate the possibility to obtain age hardening through isostructural clustering, including spinodal decomposition, or ordering-induced precipitation in ternary diboride alloys. By means of first-principles mixing thermodynamics calculations, 45 ternary M11–xM2xB2 alloys comprising MiB2 (Mi = Mg, Al, Sc, Y, Ti, Zr, Hf, V, Nb, Ta) with AlB2 type structure are studied. In particular Al1–xTixB2 is found to be of interest for coherent isostructural decomposition with a strong driving force for phase separation, while having almost concentration independent a and c lattice parameters. The results are explained by revealing the nature of the electronic structure in these alloys, and in particular, the origin of the pseudogap at EF in TiB2, ZrB2, and HfB2. PMID:25970763

Investigation of transient photoresponse of WSSe ternary alloy crystals

NASA Astrophysics Data System (ADS)

Chauhan, Payal; Solanki, G. K.; Tannarana, Mohit; Pataniya, Pratik; Patel, K. D.; Pathak, V. M.

2018-05-01

Transition metal chalcogenides have been studied intensively in recent time due to their tunability of electronic properties by compositional change, alloying and by transforming bulk material into crystalline 2D structure. These changes lead to the development of verities of next generation opto-electronic device applications such as solar cells, FETs and flexible detectors etc. In present work, we report growth and characterization of crystalline ternary alloy WSSe by direct vapour transport technique. A photodetector is constructed using grown crystals to study its transient photoresponse under polychromatic radiation. The WSSe crystals are mechanically exfoliated to thickness of 3 µm and the lateral dimension of prepared sample is 2.25 mm2. The time-resolved photoresponse is studied under polychromatic illumination of power density ranging from 10 to 40 mW/cm2. The photo response is also studied under different bias voltages ranging from 0.1 V to 0.5 V. The typical photodetector parameters i.e. photocurrent, rise and fall time, responsivity and sensitivity are evaluated and discussed in light of the ternary alloy composition.

Roles of Raft-Anchored Adaptor Cbp/PAG1 in Spatial Regulation of c-Src Kinase

PubMed Central

Oneyama, Chitose; Suzuki, Takashi; Okada, Masato

2014-01-01

The tyrosine kinase c-Src is upregulated in numerous human cancers, implying a role for c-Src in cancer progression. Previously, we have shown that sequestration of activated c-Src into lipid rafts via a transmembrane adaptor, Cbp/PAG1, efficiently suppresses c-Src-induced cell transformation in Csk-deficient cells, suggesting that the transforming activity of c-Src is spatially regulated via Cbp in lipid rafts. To dissect the molecular mechanisms of the Cbp-mediated regulation of c-Src, a combined analysis was performed that included mathematical modeling and in vitro experiments in a c-Src- or Cbp-inducible system. c-Src activity was first determined as a function of c-Src or Cbp levels, using focal adhesion kinase (FAK) as a crucial c-Src substrate. Based on these experimental data, two mathematical models were constructed, the sequestration model and the ternary model. The computational analysis showed that both models supported our proposal that raft localization of Cbp is crucial for the suppression of c-Src function, but the ternary model, which includes a ternary complex consisting of Cbp, c-Src, and FAK, also predicted that c-Src function is dependent on the lipid-raft volume. Experimental analysis revealed that c-Src activity is elevated when lipid rafts are disrupted and the ternary complex forms in non-raft membranes, indicating that the ternary model accurately represents the system. Moreover, the ternary model predicted that, if Cbp enhances the interaction between c-Src and FAK, Cbp could promote c-Src function when lipid rafts are disrupted. These findings underscore the crucial role of lipid rafts in the Cbp-mediated negative regulation of c-Src-transforming activity, and explain the positive role of Cbp in c-Src regulation under particular conditions where lipid rafts are perturbed. PMID:24675741

Ternary Kv4.2 channels recapitulate voltage-dependent inactivation kinetics of A-type K+ channels in cerebellar granule neurons.

PubMed

Amarillo, Yimy; De Santiago-Castillo, Jose A; Dougherty, Kevin; Maffie, Jonathon; Kwon, Elaine; Covarrubias, Manuel; Rudy, Bernardo

2008-04-15

Kv4 channels mediate most of the somatodendritic subthreshold operating A-type current (I(SA)) in neurons. This current plays essential roles in the regulation of spike timing, repetitive firing, dendritic integration and plasticity. Neuronal Kv4 channels are thought to be ternary complexes of Kv4 pore-forming subunits and two types of accessory proteins, Kv channel interacting proteins (KChIPs) and the dipeptidyl-peptidase-like proteins (DPPLs) DPPX (DPP6) and DPP10. In heterologous cells, ternary Kv4 channels exhibit inactivation that slows down with increasing depolarization. Here, we compared the voltage dependence of the inactivation rate of channels expressed in heterologous mammalian cells by Kv4.2 proteins with that of channels containing Kv4.2 and KChIP1, Kv4.2 and DPPX-S, or Kv4.2, KChIP1 and DPPX-S, and found that the relation between inactivation rate and membrane potential is distinct for these four conditions. Moreover, recordings from native neurons showed that the inactivation kinetics of the I(SA) in cerebellar granule neurons has voltage dependence that is remarkably similar to that of ternary Kv4 channels containing KChIP1 and DPPX-S proteins in heterologous cells. The fact that this complex and unique behaviour (among A-type K(+) currents) is observed in both the native current and the current expressed in heterologous cells by the ternary complex containing Kv4, DPPX and KChIP proteins supports the hypothesis that somatically recorded native Kv4 channels in neurons include both types of accessory protein. Furthermore, quantitative global kinetic modelling showed that preferential closed-state inactivation and a weakly voltage-dependent opening step can explain the slowing of the inactivation rate with increasing depolarization. Therefore, it is likely that preferential closed-state inactivation is the physiological mechanism that regulates the activity of both ternary Kv4 channel complexes and native I(SA)-mediating channels.

Vapor-liquid equilibria for the systems composed of 1-chloro-1,1-difluoroethane, 1,1-dichloro-1-fluoroethane, and 1,1,1-trichloroethane at 50.1 C

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kang, Y.W.; Lee, Y.Y.

1996-03-01

Isothermal vapor-liquid equilibria for the three binary systems 1-chloro-1,1-difluoroethane + 1,1-dichloro-1-fluoroethane, 1-chloro-1,1-difluoroethane + 1,1,1-trichloroethane, and 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane and the ternary system 1-chloro-1,1-difluoromethane + 1,1-dichloro-1-fluoroethane + 1,1,1-trichloroethane have been measured at 50.1 C. The experimental data for the binary systems are correlated with the Peng-Robinson equation of state, and the relevant parameters are presented. The predicted results for the ternary system were found to be in good agreement with the experimental data.

Density Scaling of Glassy Dynamics and Dynamic Heterogeneities in Glass-forming Liquids.

NASA Astrophysics Data System (ADS)

Hu, Yuan-Chao; Yang, Yong; Wang, Wei-Hua

The discovery of density scaling in strongly correlating systems is an important progress for understanding the dynamic behaviors of supercooled liquids. Here we found for a ternary metallic glass-forming liquid, it is not strongly correlating thermodynamically, but its average dynamics, dynamic heterogeneities and static structure are still well described by density scaling with the same scaling exponent γ. As an intrinsic material constant stemming from the fundamental interatomic interactions, γ is theoretically predicted from the thermodynamic fluctuations of potential energy and the virial. Although γ is conventionally understood merely from the repulsive part of the inter-particle potentials, the strong correlation between γ and the Grüneisen parameter up to the accuracy of the Dulong-Petit approximation demonstrates the important roles of anharmonicity and attractive force of the interatomic potential in governing glass transition of metallic glass-formers. The supercooled dynamics and density scaling behaviors will also be discussed in model glass-forming liquids with tunable attractive potentials to further quantify the nonperturbative roles of attractive interactions. We acknowledge the support from ''Peter Ho Conference Scholarships'' of City University of Hong Kong.

Dendrimer-magnetic nanostructure: a Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Jabar, A.; Masrour, R.

2017-11-01

In this paper, the magnetic properties of ternary mixed spins (σ,S,q) Ising model on a dendrimer nanostructure are studied using Monte Carlo simulations. The ground state phase diagrams of dendrimer nanostructure with ternary mixed spins σ = 1/2, S = 1 and q = 3/2 Ising model are found. The variation of the thermal total and partial magnetizations with the different exchange interactions, the external magnetic fields and the crystal fields have been also studied. The reduced critical temperatures have been deduced. The magnetic hysteresis cycles have been discussed. In particular, the corresponding magnetic coercive filed values have been deduced. The multiples hysteresis cycles are found. The dendrimer nanostructure has several applications in the medicine.

H-1 NMR study of ternary ammonia-alkali metal-graphite intercalation compounds

NASA Technical Reports Server (NTRS)

Tsang, T.; Fronko, R. M.; Resing, H. A.; Qian, X. W.; Solin, S. A.

1987-01-01

For the first-stage ternary ammonia-alkali metal-graphite intercalation compounds M(NH3)(x)C24(x of about 4, M = K, Rb, Cs), three sets of triplet H-1 NMR spectral lines have been observed at various temperatures and orientations due to the H-1 - H-1 and N-14 - H-1 dipolar interactions. The structures of these compounds have been inferred as mobile (liquid-like) intercalant layers of planar M(NH3)4 ions in between the carbon layers. For the intercalated ammonia molecules, the potential barrier is about 0.2 eV and the molecular geometry is very close to the free NH3 in gas phase.

Copper(II) ions interactions in the systems with triamines and ATP. Potentiometric and spectroscopic studies.

PubMed

Hoffmann, S K; Goslar, J; Bregier-Jarzebowska, R; Gasowska, A; Zalewska, A; Lomozik, L

2017-12-01

The mode of interaction and thermodynamic stability of complexes formed in binary and ternary Cu(II)/ATP/triamines systems were studied using potentiometric and spectroscopic (NMR, EPR, UV-Vis) methods. It was found that in binary metal-free systems ATP/H x PA species are formed (PA: Spd=spermidine or 3,3-tri=1,7-diamino-4-azaheptane) where the phosphate groups from nucleotides are preferred negative centers and protonated amine groups of amines are positive centers of reaction. In the ternary systems Cu/ATP/H x (PA) as well as Cu/(ATP)(PA) species are formed. The type of the formed Cu(II) complexes depends on pH of the solution. For a low pH value the complexation appears between Cu(II) and ATP molecules via oxygen atoms of phosphate groups. For a very high pH value, where ATP is hydrolyzed, the Cu(II) ions are bound to the nitrogen atoms of polyamine molecules. We did not detect any direct coordination of the N7 nitrogen atom of adenosine to Cu(II) ions. It means that the CuN7 interaction is an indirect type and can be due to noncovalent interplay including water molecule. EPR studies were performed at glassy state (77K) after a fast freezing both for binary and ternary systems. The glassy state EPR spectra do not reflect species identified in titration studies indicating significant effect of rapid temperature decrease on equilibrium of Cu(II) complexes. We propose the molecular structure of all the studied complexes at the glassy state deduced from EPR and optical spectroscopy results. Copyright © 2017 Elsevier Inc. All rights reserved.

Theoretical study of X⁻ · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH₂ and AsH₂): noncovalently electron-withdrawing effects on anion-arene interactions.

PubMed

Chen, Yishan; Yao, Lifeng

2014-01-01

The ternary complexes X(-) · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2) have been investigated by MP2 calculations to understand the noncovalently electron-withdrawing effects on anion-arene interactions. The results indicate that in binary complexes (1 · X(-)), both weak σ-type and anion-π complexes can be formed for Cl(-) and Br(-), but only anion-π complex can be formed for I(-). Moreover, the hydrogen-bonding complex is the global minimum for all three halides in binary complexes. However, in ternary complexes, anion-π complex become unstable and only σ complex can retain in many cases for Cl(-) and Br(-). Anion-π complex keeps stable only when YF = HF. In contrast with binary complexes, σ complex become the global minimum for Cl(-) and Br(-) in ternary complexes. These changes in binding mode and strength are consistent with the results of covalently electron-withdrawing effects. However, in contrast with the covalently electron-withdrawing substituents, Cl(-) and Br(-) can attack the aromatic carbon atom to form a strong σ complex when the noncovalently electron-withdrawing effect is induced by halogen bonding. The binding behavior for I(-) is different from that for Cl(-) and Br(-) in two aspects. First, the anion-π complex for I(-) can also keep stable when the noncovalent interaction is halogen bonding. Second, the anion-π complex for I(-) is the global minimum when it can retain as a stable structure.

Facile and controllable one-step fabrication of molecularly imprinted polymer membrane by magnetic field directed self-assembly for electrochemical sensing of glutathione.

PubMed

Zhu, Wanying; Jiang, Guoyi; Xu, Lei; Li, Bingzhi; Cai, Qizhi; Jiang, Huijun; Zhou, Xuemin

2015-07-30

Based on magnetic field directed self-assembly (MDSA) of the ternary Fe3O4@PANI/rGO nanocomposites, a facile and controllable molecularly imprinted electrochemical sensor (MIES) was fabricated through a one-step approach for detection of glutathione (GSH). The ternary Fe3O4@PANI/rGO nanocomposites were obtained by chemical oxidative polymerization and intercalation of Fe3O4@PANI into the graphene oxide layers via π-π stacking interaction, followed by reduction of graphene oxide in the presence of hydrazine hydrate. In molecular imprinting process, the pre-polymers, including GSH as template molecule, Fe3O4@PANI/rGO nanocomposites as functional monomers and pyrrole as both cross-linker and co-monomer, was assembled through N-H hydrogen bonds and the electrostatic interaction, and then was rapidly oriented onto the surface of MGCE under the magnetic field induction. Subsequently, the electrochemical GSH sensor was formed by electropolymerization. In this work, the ternary Fe3O4@PANI/rGO nanocomposites could not only provide available functionalized sites in the matrix to form hydrogen bond and electrostatic interaction with GSH, but also afford a promoting network for electron transfer. Moreover, the biomimetic sensing membrane could be controlled more conveniently and effectively by adjusting the magnetic field strength. The as-prepared controllable sensor showed good stability and reproducibility for the determination of GSH with the detection limit reaching 3 nmol L(-1) (S/N = 3). In addition, the highly sensitive and selective biomimetic sensor has been successfully used for the clinical determination of GSH in biological samples. Copyright © 2015 Elsevier B.V. All rights reserved.

Speciation and Structural Properties of Hydrothermal Solutions of Sodium and Potassium Sulfate Studied by Molecular Dynamics Simulations.

PubMed

Reimer, Joachim; Vogel, Frédéric; Steele-MacInnis, Matthew

2016-05-18

Aqueous solutions of salts at elevated pressures and temperatures play a key role in geochemical processes and in applications of supercritical water in waste and biomass treatment, for which salt management is crucial for performance. A major question in predicting salt behavior in such processes is how different salts affect the phase equilibria. Herein, molecular dynamics (MD) simulations are used to investigate molecular-scale structures of solutions of sodium and/or potassium sulfate, which show contrasting macroscopic behavior. Solutions of Na-SO4 exhibit a tendency towards forming large ionic clusters with increasing temperature, whereas solutions of K-SO4 show significantly less clustering under equivalent conditions. In mixed systems (Nax K2-x SO4 ), cluster formation is dramatically reduced with decreasing Na/(K+Na) ratio; this indicates a structure-breaking role of K. MD results allow these phenomena to be related to the characteristics of electrostatic interactions between K(+) and SO4 (2-) , compared with the analogous Na(+) -SO4 (2-) interactions. The results suggest a mechanism underlying the experimentally observed increasing solubility in ternary mixtures of solutions of Na-K-SO4 . Specifically, the propensity of sodium to associate with sulfate, versus that of potassium to break up the sodium-sulfate clusters, may affect the contrasting behavior of these salts. Thus, mutual salting-in in ternary hydrothermal solutions of Na-K-SO4 reflects the opposing, but complementary, natures of Na-SO4 versus K-SO4 interactions. The results also provide clues towards the reported liquid immiscibility in this ternary system. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Many-body design of highly strained GaInNAs electroabsorption modulators on GaInAs ternary substrates

NASA Astrophysics Data System (ADS)

Fujisawa, Takeshi; Arai, Masakazu; Kano, Fumiyoshi

2010-05-01

Electroabsorption in highly strained GaInAs and GaInNAs quantum wells (QWs) grown on GaInAs or quasi-GaInAs substrates is investigated by using microscopic many-body theory. The effects of various parameters, such as strain, barrier height, substrate composition, and temperature are thoroughly examined. It is shown that the value of the absorption coefficient strongly depends on the depth of the QWs under large bias electric field due to the small overlap integral of wave functions between the conduction and valence bands. The use of GaInNAs QWs makes the strain in the well layer very small. Further, the effective quantum-well depth is increased in GaInNAs QWs due to the anticrossing interaction between the conduction and N-resonant bands, making it possible to obtain larger absorption coefficient under large bias electric fields without using wide-band gap materials for barriers.

Analysis of physicochemical properties of ternary systems of oxaprozin with randomly methylated-ß-cyclodextrin and l-arginine aimed to improve the drug solubility.

PubMed

Mennini, Natascia; Maestrelli, Francesca; Cirri, Marzia; Mura, Paola

2016-09-10

The influence of l-arginine on the complexing and solubilizing power of randomly-methylated-β-cyclodextrin (RameβCD) towards oxaprozin, a very poorly soluble anti-inflammatory drug, was examined. The interactions between the components were investigated both in solution, by phase-solubility analysis, and in the solid state, by differential scanning calorimetry, FTIR and X-ray powder diffractometry. The morphology of the solid products was examined by Scanning Electron Microscopy. Results of phase-solubility studies indicated that addition of arginine enhanced the RameβCD complexing and solubilizing power of about 3.0 and 4.5 times, respectively, in comparison with the binary complex (both at pH≈6.8). The effect of arginine was not simply additive, but synergistic, being the ternary system solubility higher than the sum of those of the respective drug-CD and drug-arginine binary systems. Solid equimolar ternary systems were prepared by physical mixing, co-grinding, coevaporation and kneading techniques, to explore the effect of the preparation method on the physicochemical properties of the final products. The ternary co-ground product exhibited a dramatic increase in both drug dissolution efficiency and percent dissolved at 60min, whose values (83.6 and 97.1, respectively) were about 3 times higher than the sum of those given by the respective drug-CD and drug-aminoacid binary systems. Therefore, the ternary co-ground system with arginine and RameβCD appears as a very valuable product for the development of new more effective delivery systems of oxaprozin, with improved safety and bioavailability. Copyright © 2016 Elsevier B.V. All rights reserved.

Electrical percolation in the presence of attractive interactions: An effective medium lattice approach applied to microemulsion systems

NASA Astrophysics Data System (ADS)

Hattori, Y.; Ushiki, H.; Engl, W.; Courbin, L.; Panizza, P.

2005-08-01

Within the framework of an effective medium approach and a mean-field approximation, we present a simple lattice model to treat electrical percolation in the presence of attractive interactions. We show that the percolation line depends on the magnitude of interactions. In 2 dimensions, the percolation line meets the binodal line at the critical point. A good qualitative agreement is observed with experimental results on a ternary AOT-based water-in-oil microemulsion system.

2-Hydroxypropyltrimethylammonium xylan adsorption onto rod-like cellulose nanocrystal.

PubMed

Sim, Jae Hyun; Dong, Shuping; Röemhild, Katrin; Kaya, Abdulaziz; Sohn, Daewon; Tanaka, Keiji; Roman, Maren; Heinze, Thomas; Esker, Alan R

2015-02-15

Chemical incompatibility and relatively weak interaction between lignocellulosic fibers and synthetic polymers have made studies of wood fiber-thermoplastic composite more challenging. In this study, adsorption of 2-hydroxypropyltrimethylammonium xylans onto rod-like cellulose nanocrystals are investigated by zeta-potential measurements, and polarized and depolarized dynamic light scattering as a factor for better understanding of lignocellulosic fibers and cellulose nanocrystals. Zeta-potential measurements show xylan derivative adsorption onto cellulose nanocrystals. Decay time distributions of the ternary system and binary system from dynamic light scattering show that aggregates exist in the binary system and they disappear in the ternary system. At low 2-hydroxypropyltrimethylammonium xylan concentrations relative to that of cellulose nanocrystal, xylan derivatives adsorbed onto some of the cellulose nanocrystal. Hence, more xylan derivatives adsorbed onto cellulose nanocrystal increased with increasing xylan derivative concentration. Also, the concentration dependence of the ratio of the rotational diffusion coefficient to the translational diffusion coefficient revealed a strong adsorptive interaction between xylan derivatives and the cellulose nanocrystals. Copyright © 2014 Elsevier Inc. All rights reserved.

Structural basis for the inhibition of insulin-like growth factors by insulin-like growth factor-binding proteins

PubMed Central

Sitar, Tomasz; Popowicz, Grzegorz M.; Siwanowicz, Igor; Huber, Robert; Holak, Tad A.

2006-01-01

Insulin-like growth factor-binding proteins (IGFBPs) control bioavailability, activity, and distribution of insulin-like growth factor (IGF)1 and -2 through high-affinity IGFBP/IGF complexes. IGF-binding sites are found on N- and C-terminal fragments of IGFBPs, the two conserved domains of IGFBPs. The relative contributions of these domains to IGFBP/IGF complexation has been difficult to analyze, in part, because of the lack of appropriate three-dimensional structures. To analyze the effects of N- and C-terminal domain interactions, we determined several x-ray structures: first, of a ternary complex of N- and C-terminal domain fragments of IGFBP4 and IGF1 and second, of a “hybrid” ternary complex using the C-terminal domain fragment of IGFBP1 instead of IGFBP4. We also solved the binary complex of the N-terminal domains of IGFBP4 and IGF1, again to analyze C- and N-terminal domain interactions by comparison with the ternary complexes. The structures reveal the mechanisms of IGF signaling regulation via IGFBP binding. This finding supports research into the design of IGFBP variants as therapeutic IGF inhibitors for diseases of IGF disregulation. In IGFBP4, residues 1–38 form a rigid disulphide bond ladder-like structure, and the first five N-terminal residues bind to IGF and partially mask IGF residues responsible for the type 1 IGF receptor binding. A high-affinity IGF1-binding site is located in a globular structure between residues 39 and 82. Although the C-terminal domains do not form stable binary complexes with either IGF1 or the N-terminal domain of IGFBP4, in the ternary complex, the C-terminal domain contacts both and contributes to blocking of the IGF1 receptor-binding region of IGF1. PMID:16924115

High-performance microsupercapacitors based on two-dimensional graphene/manganese dioxide/silver nanowire ternary hybrid film.

PubMed

Liu, Wenwen; Lu, Congxiang; Wang, Xingli; Tay, Roland Yingjie; Tay, Beng Kang

2015-02-24

Microsupercapacitors (MSCs), as one type of significant power source or energy storage unit in microelectronic devices, have attracted more and more attention. However, how to reasonably design electrode structures and exploit the active materials to endow the MSCs with excellent performances in a limited surface area still remains a challenge. Here, a reduced graphene oxide (RGO)/manganese dioxide (MnO2)/silver nanowire (AgNW) ternary hybrid film (RGMA ternary hybrid film) is successfully fabricated by a facile vacuum filtration and subsequent thermal reduction, and is used directly as a binder-free electrode for MSCs. Additionally, a flexible, transparent, all-solid state RMGA-MSC is also built, and its electrochemical performance in an ionic liquid gel electrolyte are investigated in depth. Notably, the RGMA-MSCs display superior electrochemical properties, including exceptionally high rate capability (up to 50000 mV·s(-1)), high frequency response (very short corresponding time constant τ0 = 0.14 ms), and excellent cycle stability (90.3% of the initial capacitance after 6000 cycles in ionic liquid gel electrolyte). Importantly, the electrochemical performance of RGMA-MSCs shows a strong dependence on the geometric parameters including the interspace between adjacent fingers and the width of the finger of MSCs. These encouraging results may not only provide important references for the design and fabrication of high-performance MSCs, but also make the RGMA ternary hybrid film promising for the next generation film lithium ion batteries and other energy storage devices.

Advanced Gradient Heating Facility (AGHF)

NASA Technical Reports Server (NTRS)

1998-01-01

This section of the publication includes papers entitled: (1) Coupled growth in hypermonotectics; (2) Directional solidification of refined Al-4 wt.% Cu alloys; (3) Effects of convection on interface curvature during growth of concentrated ternary compounds; (4) Directional solidification of Al-1.5 wt.% Ni alloys; (5) Interactive response of advancing phase boundaries to particles; (6) INTeractive Response of Advancing Phase boundaries to Particles-INTRAPP; and (7) Particle engulfment and pushing by solidifying interfaces.

Enhanced Light Absorption in Fluorinated Ternary Small-Molecule Photovoltaics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eastham, Nicholas D.; Dudnik, Alexander S.; Harutyunyan, Boris

2017-06-14

Using small-molecule donor (SMD) semiconductors in organic photovoltaics (OPVs) has historically afforded lower power conversion efficiencies (PCEs) than their polymeric counterparts. The PCE difference is attributed to shorter conjugated backbones, resulting in reduced intermolecular interactions. Here, a new pair of SMDs is synthesized based on the diketopyrrolopyrrole-benzodithiophene-diketopyrrolopyrrole (BDT-DPP2) skeleton but having fluorinated and fluorinefree aromatic side-chain substituents. Ternary OPVs having varied ratios of the two SMDs with PC61BM as the acceptor exhibit tunable open-circuit voltages (Vocs) between 0.833 and 0.944 V due to a fluorination-induced shift in energy levels and the electronic “alloy” formed from the miscibility of the twomore » SMDs. A 15% increase in PCE is observed at the optimal ternary SMD ratio, with the short-circuit current density (Jsc) significantly increased to 9.18 mA/cm2. The origin of Jsc enhancement is analyzed via charge generation, transport, and diffuse reflectance measurements, and is attributed to increased optical absorption arising from a maximum in film crystallinity at this SMD ratio, observed by grazing incidence wide-angle X-ray scattering.« less

An in vitro study of interactions between insulin-mimetic zinc(II) complexes and selected plasma components.

PubMed

Enyedy, Eva Anna; Horváth, László; Gajda-Schrantz, Krisztina; Galbács, Gábor; Kiss, Tamás

2006-12-01

The speciations of some potent insulin-mimetic zinc(II) complexes of bidentate ligands: maltol and 1,2-dimethyl-3-hydroxypyridinone with (O,O) and picolinic acid with (N,O) coordination modes, were studied via solution equilibrium investigations of the ternary complex formation in the presence of small relevant bioligands of the blood serum such as cysteine, histidine and citric acid. Results show that formation of the ternary complexes, especially with cysteine, is favoured at physiological pH range in almost all systems studied. Besides these low molecular mass binders, serum proteins among others albumin and transferrin can bind zinc(II) or its complexes. Accordingly, the distribution of zinc(II) between the small and high molecular mass fractions of the serum was also studied by ultrafiltration. Modelling calculations relating to the distribution of zinc(II), using the stability constants of the ternary complexes studied and those of the serum proteins reported in the literature, confirmed the ultrafiltration results, namely, the primary role of albumin in zinc(II) binding among the low and high molecular mass components of the serum.

Synthesis of ternary Si clathrates in the A-Al-Si (A = Na and K) system

NASA Astrophysics Data System (ADS)

Imai, Motoharu; Singh, Shiva Kumar; Nishio, Mitsuaki; Yamada, Takahiro; Yamane, Hisanori

2015-07-01

With the aim of producing functional materials based on earth-abundant elements, we examined the synthesis of the ternary type-I clathrates A8AlxSi46-x (A = Na and K). The type-I Si clathrate K7.9(1)Al7.1(1)Si38.9(4), having a lattice parameter of 10.434(1) Å, was successfully synthesized via the direct reaction of K, Al, and Si by optimization of both the synthesis temperature and the molar ratios among the raw ingredients. K8Al7Si39 exhibited metallic conduction: its electrical resistivity increased with increasing temperature. The high pressure synthesis of Na8AlxSi46-x was also examined, using a belt-type apparatus and employing a mixture of NaSi, Al, and Si as the reagents. In this manner, the type-I Si clathrate Na8.7(9)Al0.5(1)Si45(2), having a lattice parameter of 10.211(1) Å, was synthesized at 5.5 GPa and 1570 K.

Non-isothermal crystallization kinetics of ternary Se90Te10-xPbx glasses

NASA Astrophysics Data System (ADS)

Atyia, H. E.; Farid, A. S.

2016-02-01

Ternary Se90Te10-xPbx with (x=2 and 6 at%) glass compositions have been prepared using a melt quenching technique and performed the non-isothermal kinetics by differential thermal analysis (DTA) at various heating rates. The glassy state of the studied samples has been characterized using x-ray diffraction analysis. The glass transition temperature Tg, the onset temperature of crystallization Tc and the peak temperature of crystallization Tp are found to be composition and heating rate dependent. From heating rate dependence of Tg and Tp, the glass transition activation energies Eg and the crystallization activation energies Ec have been determined according to different methods. The transformation mechanisms have been examined by the values of Avrami exponent n and dimensionality of growth m. Thermal stability and glass formation ability have been monitored through the calculation of the thermal stability S, temperature difference ΔT, Hurby parameter Hr, frequency factor Ko, crystallization rate factor K and fragility index F. The compositional dependence of the above-mentioned parameters indicate that, the stability of the studied glass samples decreases with increasing Pb at% content.

Tribological properties of ternary nanolayers, obtained from simple/compound materials

NASA Astrophysics Data System (ADS)

Jinga, V.; Cristea, D.; Samoilă, C.; Ursuţiu, D.; Mateescu, A. O.; Mateescu, G.; Munteanu, D.

2016-06-01

Numerous recently investigations are oriented towards the development of new classes of thin films, having dry-lubrication properties. These efforts were determined by the enormous energy losses generated by friction, and due to technical complications determined by the systems used for classic lubrication. This paper presents our results concerning a new class of nanomaterials, with ternary composition deposited from simple/compound materials (Ti/TixNy, TiB2/TixBiyNz, WC/WxCyNz). The films were deposited by magnetron sputtering, with varying sputtering parameters (sputtering power, reactive gas) on stainless steel substrates - ultrasonically and glow discharge cleaned before the deposition process. The influence of the deposition parameters on the mechanical and wear properties was assessed by nanoindentation, scratch resistance (to quantify the adhesion of the films to the steel substrate) and by pin-on- disk wear tests. The general conclusion was that the sample deposited at 5500 C, with N2 as reactive gas and 0.5 kV for substrate polarization, has the best mechanical characteristics (hardness and elastic modulus) and lubricant properties (represented by μ average), when compared to the remaining samples.

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

PubMed

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.

First principles studies of structure stability and lithium intercalation of ZnCo2 O4

NASA Astrophysics Data System (ADS)

Zhang, Yanning; Liu, Weiwei; Beijing Computational Science Research Center Team

Among the metal oxides, which are the most widely investigated alternative anodes for use in lithium ion batteries (LIBs), binary and ternary transition metal oxides have received special attention due to their high capacity values. ZnCo2O4 is a promising candidate as anode for LIB, and one can expect a total capacity corresponding to 7.0 - 8.33 mol of recyclable Li per mole of ZnCo2O4. Here we studied the structural stability, electronic properties, lithium intercalation and diffusion barrier of ZnCo2O4 through density functional calculations. The calculated structural and energetic parameters are comparable with experiments. Our theoretical studies provide insights in understanding the mechanism of lithium ion displacement reactions in this ternary metal oxide.

First principles calculations of stability and lithium intercalation potentials of ZnCo2O4

NASA Astrophysics Data System (ADS)

Yu, L. C.; Wu, J.; Liu, H.; Zhang, Y. N.

2015-03-01

Among the metal oxides, which are the most widely investigated alternative anodes for use in lithium ion batteries (LIBs), binary and ternary tin oxides have received special attention due to their high capacity values. ZnCo2O4 is a promising candidate as the anode material for LIB, and one can expect a total capacity corresponding to 7.0 - 8.33 mol of recyclable Li per mole of ZnCo2O4. Here we studied the structural stability, electronic properties, diffusion barrier and lithium intercalation potentials of ZnCo2O4 through density functional calculations. The calculated structural and energetic parameters are comparable with experiments. Our DFT studies provide insights in understanding the mechanism of lithium ion displacement reactions in this ternary metal oxide.

The ternary alloy with a structure of Prussian blue analogs in a transverse field

NASA Astrophysics Data System (ADS)

Dely, J.; Bobák, A.

2007-11-01

The effects of applied transverse field on transition and compensation temperatures of the ABpC1-p ternary alloy consisting of spins SA={3}/{2}, SB=2, and SC={5}/{2} are investigated by the use of a mean-field theory. The structure and the spin values of the model correspond to the Prussian blue analog of the type (FepIIMn1-pII)1.5[CrIII(CN)6]·nH2O. We find that two or even three compensation points may be induced by a transverse field for the system with appropriate values of the parameters in the model Hamiltonian. In particular, the influence of a transverse field on the compensation point in the ground state is examined.

Advanced methods for preparation and characterization of infrared detector materials. [mercury cadmium telluride alloys

NASA Technical Reports Server (NTRS)

Lehoczky, S. L.; Szofran, F. R.

1981-01-01

Differential thermal analysis data were obtained on mercury cadmium telluride alloys in order to establish the liquidus temperatures for the various alloy compositions. Preliminary theoretical analyses was performed to establish the ternary phase equilibrium parameters for the metal rich region of the phase diagram. Liquid-solid equilibrium parameters were determined for the pseudobinary alloy system. Phase equilibrium was calculated and Hg(l-x) Cd(x) Te alloys were directionally solidified from pseudobinary melts. Electrical resistivity and Hall coefficient measurements were obtained.

Crystal structure and physical properties of a novel Kondo antiferromagnet: U3Ru4Al12

NASA Astrophysics Data System (ADS)

Pasturel, M; Tougait, O; Potel, M; Roisnel, T; Wochowski, K; Noël, H; Troć, R

2009-03-01

A novel ternary compound U3Ru4Al12 has been identified in the U-Ru-Al ternary diagram. Single-crystal x-ray diffraction indicates a hexagonal Gd3Ru4Al12-type structure for this uranium-based intermetallic. While this structure type usually induces geometrically a spin-glass behaviour, an antiferromagnetic ordering is observed at TN = 8.4 K in the present case. The reduced effective magnetic moment of U atoms (μeff = 2.6 µB) can be explained by Kondo-like interactions and crystal field effects that have been identified by a logarithmic temperature dependence of the electrical resistivity, negative values of the magnetoresistivity and particular shape of the Seebeck coefficient.

In situ molecular elucidation of drug supersaturation achieved by nano-sizing and amorphization of poorly water-soluble drug.

PubMed

Ueda, Keisuke; Higashi, Kenjirou; Yamamoto, Keiji; Moribe, Kunikazu

2015-09-18

Quantitative evaluation of drug supersaturation and nanoparticle formation was conducted using in situ evaluation techniques, including nuclear magnetic resonance (NMR) spectroscopy. We prepared a ternary complex of carbamazepine (CBZ) with hydroxypropyl methylcellulose (HPMC) and sodium dodecyl sulfate (SDS) to improve the drug concentration. Different preparation methods, including grinding and spray drying, were performed to prepare the ternary component products, ground mixture (GM) and spray-dried sample (SD), respectively. Although CBZ was completely amorphized in the ternary SD, CBZ was partially amorphized with the remaining CBZ crystals in the ternary GM. Aqueous dispersion of the ternary GM formed nanoparticles of around 150 nm, originating from the CBZ crystals in the ternary GM. In contrast, the ternary SD formed transparent solutions without a precipitate. The molecular-level evaluation using NMR measurements revealed that approximately half a dose of CBZ in the ternary GM dispersion was present as nanoparticles; however, CBZ in the ternary SD was completely dissolved in the aqueous solution. The characteristic difference between the solid states, followed by different preparation methods, induced different solution characteristics in the ternary GM and SD. The permeation study, using a dialysis membrane, showed that the CBZ concentration dissolved in the bulk water phase rapidly reduced in the ternary SD dispersion compared to the ternary GM dispersion; this demonstrated the advantage of ternary GM dispersion in the maintenance of CBZ supersaturation. Long-term maintenance of a supersaturated state of CBZ observed in the ternary GM dispersion rather than in the ternary SD dispersion was achieved by the inhibition of CBZ crystallization owing to the existence of CBZ nanoparticles in the ternary GM dispersion. Nanoparticle formation, combined with drug amorphization, could be a promising approach to improve drug concentrations. The detailed elucidation of solution characteristics using in situ evaluation techniques will lead to the formation of useful solid dispersion and nanoparticle formulations, resulting in improved drug absorption. Copyright © 2015 Elsevier B.V. All rights reserved.

Determination of 200 °C Isothermal Section of Al-Ag-Ga Phase Diagram by Microanalysis, X-ray Diffraction, Hardness and Electrical Conductivity Measurements

NASA Astrophysics Data System (ADS)

Premović, Milena; Tomović, Milica; Minić, Duško; Manasijević, Dragan; Živković, Dragana; Ćosović, Vladan; Grković, Vladan; Đorđević, Aleksandar

2017-04-01

Ternary Al-Ag-Ga system at 200 °C was experimentally and thermodynamically assessed. Isothermal section was extrapolated using optimized thermodynamic parameters for constitutive binary systems. Microstructure and phase composition of the selected alloy samples were analyzed using light microscopy, scanning electron microscopy combined with energy-dispersive spectrometry and x-ray powder diffraction technique. The obtained experimental results were found to be in a close agreement with the predicted phase equilibria. Hardness and electrical conductivity of the alloy samples from four vertical sections Al-Ag80Ga20, Al-Ag60Ga40, Ag-Al80Ga20 and Ag-Al60Ga40 of the ternary Al-Ag-Ga system at 200 °C were experimentally determined using Brinell method and eddy current measurements. Additionally, hardness of the individual phases present in the microstructure of the studied alloy samples was determined using Vickers microhardness test. Based on experimentally obtained results, isolines of Brinell hardness and electrical conductivity were calculated for the alloys from isothermal section of the ternary Al-Ag-Ga system at 200 °C.

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

PubMed

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.

Graphical tests for Hardy-Weinberg equilibrium based on the ternary plot.

PubMed

Graffelman, Jan; Camarena, Jair Morales

2008-01-01

We design a graphical test for Hardy-Weinberg equilibrium. This can circumvent the calculation of p values and the statistical (non)significance of a large number of bi-allelic markers can be inferred from their position in a graph. By rewriting expressions for the chi(2) statistic (with and without continuity correction) in terms of the heterozygote frequency an acceptance region for Hardy-Weinberg equilibrium is obtained that can be depicted in a ternary plot. We obtain equations for curves in the ternary plot that separate markers that are out of Hardy-Weinberg equilibrium from those that are in equilibrium. The curves depend on the chosen significance level, the sample size and on a continuity correction parameter. Some examples of graphical tests using a set of 106 SNPs on the long arm of human chromosome 22 are described. Significant markers and poor markers with a lot of missing values are easily identified in the proposed plots. R software for making the diagrams is provided. The proposed graphs can be used as control charts for spotting problematic markers in large scale genotyping studies, and constitute an excellent tool for the graphical exploration of bi-allelic marker data. (c) 2007 S. Karger AG, Basel.

Competitive binding of (-)-epigallocatechin-3-gallate and 5-fluorouracil to human serum albumin: A fluorescence and circular dichroism study

NASA Astrophysics Data System (ADS)

Yuan, Lixia; Liu, Min; Liu, Guiqin; Li, Dacheng; Wang, Zhengping; Wang, Bingquan; Han, Jun; Zhang, Min

2017-02-01

Combination therapy with more than one therapeutic agent can improve therapeutic efficiency and decrease drug resistance. In this study, the interactions of human serum albumin (HSA) with individual or combined anticancer drugs, (-)-epigallocatechin-3-gallate (EGCG) and 5-fluorouracil (FU), were investigated by fluorescence and circular dichroism (CD) spectroscopy. The results demonstrated that the interaction of EGCG or FU with HSA is a process of static quenching and EGCG formed a more stable complex. The competitive experiments of site markers suggested that both anti-carcinogens mainly bound to site I (subdomain IIA). The interaction forces which play important roles in the binding process were discussed based on enthalpy and entropy changes. Moreover, the competition binding model for a ternary system was proposed so as to precisely calculate the binding parameters. The results demonstrated that one drug decreased the binding affinity of another drug with HSA, resulting in the increasing free drug concentration at the action sites. CD studies indicated that there was an alteration in HSA secondary structure due to the binding of EGCG and FU. It can be concluded that the combination of EGCG with FU may enhance anticancer efficacy. This finding may provide a theoretical basis for clinical treatments.

Preparation of Binary and Ternary Oxides by Molten Salt Method and its Electrochemical Properties

NASA Astrophysics Data System (ADS)

Reddy, M. V.; Theng, L. Pei; Soh, Hulbert; Beichen, Z.; Jiahuan, F.; Yu, C.; Ling, A. Yen; Andreea, L. Y.; Ng, C. H. Justin; Liang, T. J. L. Galen; Ian, M. F.; An, H. V. T.; Ramanathan, K.; Kevin, C. W. J.; Daryl, T. Y. W.; Hao, T. Yi; Loh, K. P.; Chowdari, B. V. R.

2013-07-01

We report simple binary oxides namely SnO2, TiO2, CuO, MnO2, Fe2O3, Co3O4 and ternary oxides like MnCo2O4 by molten salt method at a temperature range of 280°C to 950°C in air and discuss the effect of morphology, crystal structure and electrochemical properties of binary and ternary oxides. Materials were characterized by X-Ray Diffraction (XRD), Scanning Electron Microscopy (SEM) and Brunauer-Emmett-Teller (BET) surface area methods. XRD patterns showed all MSM prepared materials exhibited characteristic lattice parameter values. BET surface area varies depending on the nature of the material, molten salt and preparation temperature and the obtained values are in the range, 1 to 160 m2/g. Electrochemical properties were studied using cyclic voltammetry (CV) and electrochemical performance studies were carried in the voltage range, 0.005-1.0V for SnO2, 1.0-2.8V for TiO2 and Fe2O3, MCo2O4 (M = Co, Mn), MnO2 and CuO were cycled in the range, 0.005-3.0V. At a current rates of 30-100 mA/g and a scan rate of 0.058 mV/sec was used for galvanostatic cycling and cyclic voltammetry. SnO2 showed that an alloying-de-alloying reaction occurs at ˜0.2 and ˜0.5 V vs. Li. TiO2 main intercalation and de-interaction reactions at ˜1.7 and ˜1.8 V vs. Li. Co3O4, MnCo2O4, and MnO2 main discharge potentials at ˜1.2, 0.9V and 0.4V, resp. and charge potentials peak ˜2.0V and 1.5V vs. Li. CuO prepared at 750°C exhibited main anodic peak at ˜2.45V and cathodic peaks at ˜0.85V and ˜1.25V. We discussed the possible reaction mechanisms and Li-storage performance values in detail.

Constructing Sheet-On-Sheet Structured Graphitic Carbon Nitride/Reduced Graphene Oxide/Layered MnO₂ Ternary Nanocomposite with Outstanding Catalytic Properties on Thermal Decomposition of Ammonium Perchlorate.

PubMed

Xu, Jianhua; Li, Dongnan; Chen, Yu; Tan, Linghua; Kou, Bo; Wan, Fushun; Jiang, Wei; Li, Fengsheng

2017-12-15

We unprecedentedly report that layered MnO₂ nanosheets were in situ formed onto the surface of covalently bonded graphitic carbon nitride/reduced graphene oxide nanocomposite (g-C₃N₄/rGO), forming sheet-on-sheet structured two dimension (2D) graphitic carbon nitride/reduced graphene oxide/layered MnO₂ ternary nanocomposite (g-C₃N₄/rGO/MnO₂) with outstanding catalytic properties on thermal decomposition of ammonium perchlorate (AP). The covalently bonded g-C₃N₄/rGO was firstly prepared by the calcination of graphene oxide-guanidine hydrochloride precursor (GO-GndCl), following by its dispersion into the KMnO₄ aqueous solution to construct the g-C₃N₄/rGO/MnO₂ ternary nanocomposite. FT-IR, XRD, Raman as well as the XPS results clearly demonstrated the chemical interaction between g-C₃N₄, rGO and MnO₂. TEM and element mapping indicated that layered g-C₃N₄/rGO was covered with thin MnO₂ nanosheets. Furthermore, the obtained g-C₃N₄/rGO/MnO₂ nanocomposite exhibited promising catalytic capacity on thermal decomposition of AP. Upon addition of 2 wt % g-C₃N₄/rGO/MnO₂ ternary nanocomposite as catalyst, the thermal decomposition temperature of AP was largely decreased up by 142.5 °C, which was higher than that of pure g-C₃N₄, g-C₃N₄/rGO and MnO₂, respectively, demonstrating the synergistic catalysis of the as-prepared nanocomposite.

On the binding of indeno[1,2-c]isoquinolines in the DNA-topoisomerase I cleavage complex.

PubMed

Xiao, Xiangshu; Antony, Smitha; Pommier, Yves; Cushman, Mark

2005-05-05

An ab initio quantum mechanics calculation is reported which predicts the orientation of indenoisoquinoline 4 in the ternary cleavage complex formed from DNA and topoisomerase I (top1). The results of this calculation are consistent with the hypothetical structures previously proposed for the indenoisoquinoline-DNA-top1 ternary complexes based on molecular modeling, the crystal structure of a recently reported ternary complex, and the biological results obtained with a pair of diaminoalkyl-substituted indenoisoquinoline enantiomers. The results of these studies indicate that the pi-pi stacking interactions between the indenoisoquinolines and the neighboring DNA base pairs play a major role in determining binding orientation. The calculation of the electrostatic potential surface maps of the indenoisoquinolines and the adjacent DNA base pairs shows electrostatic complementarity in the observed binding orientation, leading to the conclusion that electrostatic attraction between the intercalators and the base pairs in the cleavage complex plays a major stabilizing role. On the other hand, the calculation of LUMO and HOMO energies of indenoisoquinoline 13b and neighboring DNA base pairs in conjunction with NBO analysis indicates that charge transfer complex formation plays a relatively minor role in stabilizing the ternary complexes derived from indenoisoquinolines, DNA, and top1. The results of these studies are important in understanding the existing structure-activity relationships for the indenoisoquinolines as top1 inhibitors and as anticancer agents, and they will be important in the future design of indenoisoquinoline-based top1 inhibitors.

High temperature investigation of the solid/liquid transition in the PuO2-UO2-ZrO2 system

NASA Astrophysics Data System (ADS)

Quaini, A.; Guéneau, C.; Gossé, S.; Sundman, B.; Manara, D.; Smith, A. L.; Bottomley, D.; Lajarge, P.; Ernstberger, M.; Hodaj, F.

2015-12-01

The solid/liquid transitions in the quaternary U-Pu-Zr-O system are of great interest for the analysis of core meltdown accidents in Pressurised Water Reactors (PWR) fuelled with uranium-dioxide and MOX. During a severe accident the Zr-based cladding can become completely oxidised due to the interaction with the oxide fuel and the water coolant. In this framework, the present analysis is focused on the pseudo-ternary system UO2-PuO2-ZrO2. The melting/solidification behaviour of five pseudo-ternary and one pseudo-binary ((PuO2)0.50(ZrO2)0.50) compositions have been investigated experimentally by a laser heating method under pre-set atmospheres. The effects of an oxidising or reducing atmosphere on the observed melting/freezing temperatures, as well as the amount of UO2 in the sample, have been clearly identified for the different compositions. The oxygen-to-metal ratio is a key parameter affecting the melting/freezing temperature because of incongruent vaporisation effects. In parallel, a detailed thermodynamic model for the UO2-PuO2-ZrO2 system has been developed using the CALPHAD method, and thermodynamic calculations have been performed to interpret the present laser heating results, as well as the high temperature behaviour of the cubic (Pu,U,Zr)O2±x-c mixed oxide phase. A good agreement was obtained between the calculated and experimental data points. This work enables an improved understanding of the major factors relevant to severe accident in nuclear reactors.

Successive magnetic transitions of the pseudo-ternary compounds Ho1-xRxRh2Si2 (R=Y, La)

NASA Astrophysics Data System (ADS)

Shigeoka, Toru; Uchima, Kiyoharu; Uwatoko, Yoshiya

2018-05-01

Magnetic measurements on the pseudo-ternary compounds Ho1-xRxRh2Si2 (R = Y or La = Y or La) were performed in order to get information on the origin of "the successive component-separated magnetic transitions" which appear in HoRh2Si2. The lattice parameters a and c remain almost constant during changes to Y composition x, while they increase with increasing La composition x. The c/a ratios are also constant in the Y-system, and they increase with increasing x in the La-system especially for above around x = 0.4. The transition temperatures, TN1 = 29.1 K, Tt = 27.3 K and TN2 =12.1 K at x = 0, decrease with increasing x. The rates of decrease for TN1 and TN2 in the Y-system accord with those in the La system below x = 0.4. The critical compositions for TN1 and TN2 are determined to be xN1 = 0.88 and xN2 = 0.59 in the La-system, respectively, and xN1 = 0.98 and xN2 = 0.75 in the Y-system. In both the systems, "the successive component-separated magnetic transitions" appear for the wide x regions. The magnetic ordered state persists in very dilute Ho-compounds in spite of much weak magnetic interactions. The effective magnetic moments are almost constant for the ordered compounds; μeff = 10.6 ± 0.30 μB/Ho. These behaviors are strange, indicating a strong correlation exists in these systems.

Insight into the effect mechanism of urea-induced protein denaturation by dielectric spectroscopy.

PubMed

Zhang, Cancan; Yang, Man; Zhao, Kongshuang

2017-12-06

Dielectric relaxation spectroscopy was applied to study how urea affects the phase transition of a thermosensitive polymer, poly(N-isopropylacrylamide) (PNIPAM), which has been widely used as a protein model. It was found that there is a pronounced relaxation near 10 GHz for the ternary system of PNIPAM in urea aqueous solution. The temperature dependence of dielectric parameters indicates that urea can reduce the lower critical solution temperature (LCST) of PNIPAM, i.e., stabilize the globule state of PNIPAM and collapse the PNIPAM chains. Based on our results, the interaction mechanism of urea on the conformational transition of PNIPAM was presented: urea replaces water molecules directly bonding with PNIPAM and acts as the bridging agent for the adjacent side chains of PNIPAM. Accordingly, the mechanism with which urea denatures protein was deduced. In addition, it is worth mentioning that, from the temperature dependence of the dielectric parameters obtained in the presence of urea, an interesting phenomenon was found in which the effect of urea on PNIPAM seems to take 2 M as a unit. This result may be the reason why urea and TMAO exit marine fishes at a specific ratio of 2 : 1.

A ternary age-mixing model to explain contaminant occurrence in a deep supply well

USGS Publications Warehouse

Jurgens, Bryant; Bexfield, Laura M.; Eberts, Sandra

2014-01-01

The age distribution of water from a public-supply well in a deep alluvial aquifer was estimated and used to help explain arsenic variability in the water. The age distribution was computed using a ternary mixing model that combines three lumped parameter models of advection-dispersion transport of environmental tracers, which represent relatively recent recharge (post- 1950s) containing volatile organic compounds (VOCs), old intermediate depth groundwater (about 6500 years) that was free of drinking-water contaminants, and very old, deep groundwater (more than 21,000 years) containing arsenic above the USEPA maximum contaminant level of 10 µg/L. The ternary mixing model was calibrated to tritium, chloroflorocarbon-113, and carbon-14 (14C) concentrations that were measured in water samples collected on multiple occasions. Variability in atmospheric 14C over the past 50,000 years was accounted for in the interpretation of 14C as a tracer. Calibrated ternary models indicate the fraction of deep, very old groundwater entering the well varies substantially throughout the year and was highest following long periods of nonoperation or infrequent operation, which occured during the winter season when water demand was low. The fraction of young water entering the well was about 11% during the summer when pumping peaked to meet water demand and about 3% to 6% during the winter months. This paper demonstrates how collection of multiple tracers can be used in combination with simplified models of fluid flow to estimate the age distribution and thus fraction of contaminated groundwater reaching a supply well under different pumping conditions.

A Ternary Age-Mixing Model to Explain Contaminant Occurrence in a Deep Supply Well

PubMed Central

Jurgens, Bryant C; Bexfield, Laura M; Eberts, Sandra M

2014-01-01

The age distribution of water from a public-supply well in a deep alluvial aquifer was estimated and used to help explain arsenic variability in the water. The age distribution was computed using a ternary mixing model that combines three lumped parameter models of advection-dispersion transport of environmental tracers, which represent relatively recent recharge (post-1950s) containing volatile organic compounds (VOCs), old intermediate depth groundwater (about 6500 years) that was free of drinking-water contaminants, and very old, deep groundwater (more than 21,000 years) containing arsenic above the USEPA maximum contaminant level of 10 µg/L. The ternary mixing model was calibrated to tritium, chloroflorocarbon-113, and carbon-14 (14C) concentrations that were measured in water samples collected on multiple occasions. Variability in atmospheric 14C over the past 50,000 years was accounted for in the interpretation of 14C as a tracer. Calibrated ternary models indicate the fraction of deep, very old groundwater entering the well varies substantially throughout the year and was highest following long periods of nonoperation or infrequent operation, which occured during the winter season when water demand was low. The fraction of young water entering the well was about 11% during the summer when pumping peaked to meet water demand and about 3% to 6% during the winter months. This paper demonstrates how collection of multiple tracers can be used in combination with simplified models of fluid flow to estimate the age distribution and thus fraction of contaminated groundwater reaching a supply well under different pumping conditions. PMID:24597520

Coordination properties of tridentate (N,O,O) heterocyclic alcohol (PDC) with Cu(II). Mixed ligand complex formation reactions of Cu(II) with PDC and some bio-relevant ligands.

PubMed

El-Sherif, Ahmed A; Shoukry, Mohamed M

2007-03-01

The formation equilibria of copper(II) complexes and the ternary complexes Cu(PDC)L (PDC=2,6-bis-(hydroxymethyl)-pyridine, HL=amino acid, amides or DNA constituents) have been investigated. Ternary complexes are formed by a simultaneous mechanism. The results showed the formation of Cu(PDC)L, Cu(PDC, H(-1))(L) and Cu(PDC, H(-2))(L) complexes. The concentration distribution of the complexes in solution is evaluated as a function of pH. The effect of dioxane as a solvent on the protonation constant of PDC and the formation constants of Cu(II) complexes are discussed. The thermodynamic parameters DeltaH degrees and DeltaS degrees calculated from the temperature dependence of the equilibrium constants are investigated.

Magnetic properties of the ternary alloy with a structure of Prussian blue analogs

NASA Astrophysics Data System (ADS)

Dely, J.; Bobák, A.

2007-01-01

The magnetic properties (phase diagram, compensation temperature, magnetic susceptibility, and magnetization) of the ABpC1-p ternary alloy in the presence of a single-ion anisotropy on the B ions only are investigated by the use of a mean-field theory. Depending on the values of the parameters in the model Hamiltonian, the present system may exhibit one, two or even three compensation temperatures Tk. It is shown that the total magnetic susceptibility of the ferrimagnetic system can generally take a finite value at transition temperature Tc only if the relation Tc=Tk is exactly satisfied. Also, by using this model, some characteristics observed in the Prussian blue analog of the type (FepIIMn1-pII)1.5[CrIII(CN)6]·nH2O are quantitatively or qualitatively well reproduced.

Hydrogen peroxide concentration by pervaporation of a ternary liquid solution in microfluidics.

PubMed

Ziemecka, Iwona; Haut, Benoît; Scheid, Benoit

2015-01-21

Pervaporation in a microfluidic device is performed on liquid ternary solutions of hydrogen peroxide-water-methanol in order to concentrate hydrogen peroxide (H2O2) by removing methanol. The quantitative analysis of the pervaporation of solutions with different initial compositions is performed, varying the operating temperature of the microfluidic device. Experimental results together with a mathematical model of the separation process are used to understand the effect of the operating conditions on the microfluidic device efficiency. The parameters influencing significantly the performance of pervaporation in the microfluidic device are determined and the limitations of the process are discussed. For the analysed system, the operating temperature of the chip has to be below the temperature at which H2O2 decomposes. Therefore, the choice of an adequate reduced operating pressure is required, depending on the expected separation efficiency.

Molecular insight into the counteraction of trehalose on urea-induced protein denaturation using molecular dynamics simulation.

PubMed

Zhang, Na; Liu, Fu-Feng; Dong, Xiao-Yan; Sun, Yan

2012-06-21

Considerable experimental evidence indicates that trehalose can counteract the denaturing effects of urea on proteins. However, its molecular mechanism remains unknown due to the limitations of current experimental techniques. Herein, molecular dynamics simulations were performed to investigate the counteracting effects of trehalose against urea-induced denaturation of chymotrypsin inhibitor 2. The simulations indicate that the protein unfolds in 8 mol/L urea, but at the same condition the protein retains its native structure in the ternary solution of 8 mol/L urea and 1 mol/L trehalose. It is confirmed that the preferential exclusion of trehalose from the protein surface is the origin of its counteracting effects. It is found that trehalose binds urea via hydrogen bonds, so urea molecules are also expelled from the protein surface along with the preferential exclusion of trehalose. The exclusion of urea from the protein surface leads to the alleviation of the Lennard-Jones interactions between urea and the hydrophobic side chains of the protein in the ternary solution. In contrast, the electrostatic interactions between urea and the protein change little in the presence of trehalose because the decrease in the electrostatic interactions between urea and the protein backbone is canceled by the increase in the electrostatic interactions between urea and the charged side chains of the protein. The results have provided molecular explanations for the counteraction of urea-induced protein denaturation by trehalose.

Solubility of lysozyme in the presence of aqueous chloride salts: common-ion effect and its role on solubility and crystal thermodynamics.

PubMed

Annunziata, Onofrio; Payne, Andrew; Wang, Ying

2008-10-08

Understanding protein solubility is important for a rational design of the conditions of protein crystallization. We report measurements of lysozyme solubility in aqueous solutions as a function of NaCl, KCl, and NH4Cl concentrations at 25 degrees C and pH 4.5. Our solubility results are directly compared to preferential-interaction coefficients of these ternary solutions determined in the same experimental conditions by ternary diffusion. This comparison has provided new important insight on the dependence of protein solubility on salt concentration. We remark that the dependence of the preferential-interaction coefficient as a function of salt concentration is substantially shaped by the common-ion effect. This effect plays a crucial role also on the observed behavior of lysozyme solubility. We find that the dependence of solubility on salt type and concentration strongly correlates with the corresponding dependence of the preferential-interaction coefficient. Examination of both preferential-interaction coefficients and second virial coefficients has allowed us to demonstrate that the solubility dependence on salt concentration is substantially affected by the corresponding change of protein chemical potential in the crystalline phase. We propose a simple model for the crystalline phase based on salt partitioning between solution and the hydrated protein crystal. A novel solubility equation is reported that quantitatively explains the observed experimental dependence of protein solubility on salt concentration.

What can be learned from optical two-color diffusion and thermodiffusion experiments on ternary fluid mixtures?

NASA Astrophysics Data System (ADS)

Gebhardt, M.; Köhler, W.

2015-02-01

A number of optical techniques have been developed during the recent years for the investigation of diffusion and thermodiffusion in ternary fluid mixtures, both on ground and on-board the International Space Station. All these methods are based on the simultaneous measurement of refractive index changes at two different wavelengths. Here, we discuss and compare different techniques with the emphasis on optical beam deflection (OBD), optical digital interferometry, and thermal diffusion forced Rayleigh scattering (TDFRS). We suggest to formally split the data evaluation into a phenomenological parameterization of the measured transients and a subsequent transformation from the refractive index into the concentration space. In all experiments, the transients measured at two different detection wavelengths can be described by four amplitudes and two eigenvalues of the diffusion coefficient matrix. It turns out that these six parameters are subjected to large errors and cannot be determined reliably. Five good quantities, which can be determined with a high accuracy, are the stationary amplitudes, the initial slopes as defined in TDFRS experiments and by application of a heuristic criterion for similar curves, a certain mean diffusion coefficient. These amplitudes and slopes are directly linked to the Soret and thermodiffusion coefficients after transformation with the inverse contrast factor matrix, which is frequently ill-conditioned. Since only five out of six free parameters are reliably determined, including the single mean diffusion coefficient, the determination of the four entries of the diffusion matrix is not possible. We apply our results to new OBD measurements of the symmetric (mass fractions 0.33/0.33/0.33) ternary benchmark mixture n-dodecane/isobutylbenzene/1,2,3,4-tetrahydronaphthalene and existing literature data for the same system.

Xanthomonas TAL effectors hijack host basal transcription factor IIA α and γ subunits for invasion.

PubMed

Ma, Ling; Wang, Qiang; Yuan, Meng; Zou, Tingting; Yin, Ping; Wang, Shiping

2018-02-05

The Xanthomonas genus includes Gram-negative plant-pathogenic bacteria, which infect a broad range of crops and wild plant species, cause symptoms with leaf blights, streaks, spots, stripes, necrosis, wilt, cankers and gummosis on leaves, stems and fruits in a wide variety of plants via injecting their effector proteins into the host cell during infection. Among these virulent effectors, transcription activator-like effectors (TALEs) interact with the γ subunit of host transcription factor IIA (TFIIAγ) to activate the transcription of host disease susceptibility genes. Functional TFIIA is a ternary complex comprising α, β and γ subunits. However, whether TALEs recruit TFIIAα, TFIIAβ, or both remains unknown. The underlying molecular mechanisms by which TALEs mediate host susceptibility gene activation require full elucidation. Here, we show that TALEs interact with the α+γ binary subcomplex but not the α+β+γ ternary complex of rice TFIIA (holo-OsTFIIA). The transcription factor binding (TFB) regions of TALEs, which are highly conserved in Xanthomonas species, have a dominant role in these interactions. Furthermore, the interaction between TALEs and the α+γ complex exhibits robust DNA binding activity in vitro. These results collectively demonstrate that TALE-carrying pathogens hijack the host basal transcription factors TFIIAα and TFIIAγ, but not TFIIAβ, to enhance host susceptibility during pathogen infection. The uncovered mechanism widens new insights on host-microbe interaction and provide an applicable strategy to breed high-resistance crop varieties. Copyright © 2018 Elsevier Inc. All rights reserved.

Investigation of Cyclodextrin-Based Nanosponges for Solubility and Bioavailability Enhancement of Rilpivirine.

PubMed

Rao, Monica R P; Chaudhari, Jagruti; Trotta, Francesco; Caldera, Fabrizio

2018-06-04

Rilpivrine is BCS class II drug used for treatment of HIV infection. The drug has low aqueous solubility (0.0166 mg/ml) and dissolution rate leading to low bioavailability (32%). Aim of this work was to enhance solubility and dissolution of rilpivirine using beta-cyclodextrin-based nanosponges. These nanosponges are biocompatible nanoporous particles having high loading capacity to form supramolecular inclusion and non-inclusion complexes with hydrophilic and lipophilic drugs for solubility enhancement. Beta-cyclodextrin was crosslinked with carbonyl diimidazole and pyromellitic dianhydride to prepare nanosponges. The nanosponges were loaded with rilpivirine by solvent evaporation method. Binary and ternary complexes of drug with β-CD, HP-β-CD, nanosponges, and tocopherol polyethylene glycol succinate were prepared and characterized by phase solubility, saturation solubility in different media, in vitro dissolution, and in vivo pharmacokinetics. Spectral analysis by Fourier transform infrared spectroscopy, powder X-ray diffraction, and differential scanning calorimetry was performed. Results obtained from spectral characterization confirmed inclusion complexation. Phase solubility studies indicated stable complex formation. Saturation solubility was found to be 10-13-folds higher with ternary complexes in distilled water and 12-14-fold higher in 0.1 N HCl. Solubility enhancement was evident in biorelevant media. Molecular modeling studies revealed possible mode of entrapment of rilpivirine within β-CD cavities. A 3-fold increase in dissolution with ternary complexes was observed. Animal studies revealed nearly 2-fold increase in oral bioavailability of rilpivirine. It was inferred that electronic interactions, hydrogen bonding, and van der Waals forces are involved in the supramolecular interactions.

Xenon and Other Volatile Anesthetics Change Domain Structure in Model Lipid Raft Membranes

PubMed Central

Weinrich, Michael; Worcester, David L.

2014-01-01

Inhalation anesthetics have been in clinical use for over 160 years, but the molecular mechanisms of action continue to be investigated. Direct interactions with ion channels received much attention after it was found that anesthetics do not change the structure of homogeneous model membranes. However, it was recently found that halothane, a prototypical anesthetic, changes domain structure of a binary lipid membrane. The noble gas xenon is an excellent anesthetic and provides a pivotal test of the generality of this finding, extended to ternary lipid raft mixtures. We report that xenon and conventional anesthetics change the domain equilibrium in two canonical ternary lipid raft mixtures. These findings demonstrate a membrane-mediated mechanism whereby inhalation anesthetics can affect the lipid environment of trans-membrane proteins. PMID:24299622

Crystal Structure of the Ternary Complex of a NaV C-Terminal Domain, a Fibroblast Growth Factor Homologous Factor, and Calmodulin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Chaojian; Chung, Ben C.; Yan, Haidun

2012-11-13

Voltage-gated Na{sup +} (Na{sub V}) channels initiate neuronal action potentials. Na{sub V} channels are composed of a transmembrane domain responsible for voltage-dependent Na{sup +} conduction and a cytosolic C-terminal domain (CTD) that regulates channel function through interactions with many auxiliary proteins, including fibroblast growth factor homologous factors (FHFs) and calmodulin (CaM). Most ion channel structural studies have focused on mechanisms of permeation and voltage-dependent gating but less is known about how intracellular domains modulate channel function. Here we report the crystal structure of the ternary complex of a human NaV CTD, an FHF, and Ca{sup 2+}-free CaM at 2.2 {angstrom}.more » Combined with functional experiments based on structural insights, we present a platform for understanding the roles of these auxiliary proteins in NaV channel regulation and the molecular basis of mutations that lead to neuronal and cardiac diseases. Furthermore, we identify a critical interaction that contributes to the specificity of individual NaV CTD isoforms for distinctive FHFs.« less

Effect of ternary addition and gamma-irradiation on the characteristics of rapidly solidified Pb-base alloys

NASA Astrophysics Data System (ADS)

Abd El-Khalek, A. M.

The properties of a series of rapidly solidified Pb-Sb-3-Sn-x alloys ( x =0-2.5 wt.%) irradiated with gamma-rays were studied. Variations in the internal friction, Q(-1) , thermal diffusivity D th and dynamic Young's modulus Y were traced before and after irradiation by applying the resonance technique. Variations of specific heat C-p were obtained from DTA thermograms. Structure parameters were obtained from the X-rays diffraction patterns. A marked change in the behaviour of the measured parameters was observed at 1.5 wt.% Sn addition. Besides, irradiation induced defects increased the level of the measured hardening parameters.

Single-source precursors for ternary chalcopyrite materials, and methods of making and using the same

NASA Technical Reports Server (NTRS)

Banger, Kulbinder K. (Inventor); Hepp, Aloysius F. (Inventor); Harris, Jerry D. (Inventor); Jin, Michael Hyun-Chul (Inventor); Castro, Stephanie L. (Inventor)

2006-01-01

A single source precursor for depositing ternary I-III-VI.sub.2 chalcopyrite materials useful as semiconductors. The single source precursor has the I-III-VI.sub.2 stoichiometry built into a single precursor molecular structure which degrades on heating or pyrolysis to yield the desired I-III-VI.sub.2 ternary chalcopyrite. The single source precursors effectively degrade to yield the ternary chalcopyrite at low temperature, e.g. below 500.degree. C., and are useful to deposit thin film ternary chalcopyrite layers via a spray CVD technique. The ternary single source precursors according to the invention can be used to provide nanocrystallite structures useful as quantum dots. A method of making the ternary single source precursors is also provided.

The Regular Interaction Pattern among Odorants of the Same Type and Its Application in Odor Intensity Assessment.

PubMed

Yan, Luchun; Liu, Jiemin; Jiang, Shen; Wu, Chuandong; Gao, Kewei

2017-07-13

The olfactory evaluation function (e.g., odor intensity rating) of e-nose is always one of the most challenging issues in researches about odor pollution monitoring. But odor is normally produced by a set of stimuli, and odor interactions among constituents significantly influenced their mixture's odor intensity. This study investigated the odor interaction principle in odor mixtures of aldehydes and esters, respectively. Then, a modified vector model (MVM) was proposed and it successfully demonstrated the similarity of the odor interaction pattern among odorants of the same type. Based on the regular interaction pattern, unlike a determined empirical model only fit for a specific odor mixture in conventional approaches, the MVM distinctly simplified the odor intensity prediction of odor mixtures. Furthermore, the MVM also provided a way of directly converting constituents' chemical concentrations to their mixture's odor intensity. By combining the MVM with usual data-processing algorithm of e-nose, a new e-nose system was established for an odor intensity rating. Compared with instrumental analysis and human assessor, it exhibited accuracy well in both quantitative analysis (Pearson correlation coefficient was 0.999 for individual aldehydes ( n = 12), 0.996 for their binary mixtures ( n = 36) and 0.990 for their ternary mixtures ( n = 60)) and odor intensity assessment (Pearson correlation coefficient was 0.980 for individual aldehydes ( n = 15), 0.973 for their binary mixtures ( n = 24), and 0.888 for their ternary mixtures ( n = 25)). Thus, the observed regular interaction pattern is considered an important foundation for accelerating extensive application of olfactory evaluation in odor pollution monitoring.

The influence of spray-drying parameters on phase behavior, drug distribution, and in vitro release of injectable microspheres for sustained release.

PubMed

Meeus, Joke; Lenaerts, Maité; Scurr, David J; Amssoms, Katie; Davies, Martyn C; Roberts, Clive J; Van Den Mooter, Guy

2015-04-01

For ternary solid dispersions, it is indispensable to characterize their structure, phase behavior, and the spatial distribution of the dispersed drug as this might influence the release profile and/or stability of these formulations. This study shows how formulation (feed concentration) and process (feed rate, inlet air temperature, and atomizing air pressure) parameters can influence the characteristics of ternary spray-dried solid dispersions. The microspheres considered here consist of a poly(lactic-co-glycolic acid) (PLGA) surface layer and an underlying polyvinylpyrrolidone (PVP) phase. A poorly soluble active pharmaceutical ingredient (API) was molecularly dispersed in this matrix. Differences were observed in component miscibility, phase heterogeneity, particle size, morphology, as well as API surface coverage for selected spray-drying parameters. Observed differences are likely because of changes in the droplet generation, evaporation, and thus particle formation processes. However, varying particle characteristics did not influence the drug release of the formulations studied, indicating the robustness of this approach to produce particles of consistent drug release characteristics. This is likely because of the fact that the release is dominated by diffusion from the PVP layer through pores in the PLGA surface layer and that observed differences in the latter have no influence on the release. © 2015 Wiley Periodicals, Inc. and the American Pharmacists Association.

Density functional theory investigation of the LiIn 1-xGa xSe 2 solid solution

DOE PAGES

Wiggins, Brenden; Batista, Enrique; Burger, Arnold; ...

2016-06-07

Here, the electronic structure and optical properties of the LiIn 1-xGa xSe 2 (x=0, 0.25, 0.5, 0.75, 1) solid solution were studied by density functional theory (DFT) with pure functionals. The exchange-correlation is treated within the local density approximation (LDA) and generalized-gradient approximation (GGA). The electronic structures for each respective compound are discussed in detail. Calculations reveal that gallium incorporation can be used to tune the optical-electrical properties of the solid solution and correlates with the lattice parameter. The band gap trend of the LiIn 1-xGa xSe 2 system follows a nonlinear behavior between the LiInSe 2 and LiGaSe 2more » ternary boundaries. The bowing parameter is estimated to be on the order of 0.1- 0.3 eV at the point. Low-temperature optical absorption revealed a 30% change in the temperature dependence of the band gap for the intermediate compound LiIn 0.6Ga 0.4Se 2 compared to ternary boundaries and suggests the heat capacity to be another control element through strain.« less

Aqueous V(V)-peroxo-amino acid chemistry. Synthesis, structural and spectroscopic characterization of unusual ternary dinuclear tetraperoxo vanadium(V)-glycine complexes.

PubMed

Gabriel, C; Kaliva, M; Venetis, J; Baran, P; Rodriguez-Escudero, I; Voyiatzis, G; Zervou, M; Salifoglou, A

2009-01-19

Vanadium participation in cellular events entails in-depth comprehension of its soluble and bioavailable forms bearing physiological ligands in aqueous distributions of binary and ternary systems. Poised to understand the ternary V(V)-H(2)O(2)-amino acid interactions relevant to that metal ion's biological role, we have launched synthetic efforts involving the physiological ligands glycine and H(2)O(2). In a pH-specific fashion, V(2)O(5), glycine, and H(2)O(2) reacted and afforded the unusual complexes (H(3)O)(2)[V(2)(O)(2)(mu(2):eta(2):eta(1)-O(2))(2)(eta(2)-O(2))(2)(C(2)H(5)NO(2))] x 5/4 H(2)O (1) and K(2)[V(2)(O)(2)(mu(2):eta(2):eta(1)-O(2))(2)(eta(2)-O(2))(2)(C(2)H(5)NO(2))] x H(2)O (2). 1 crystallizes in the triclinic space group P1, with a = 7.805(4) A, b = 8.134(5) A, c = 12.010(7) A, alpha = 72.298(9) degrees, beta = 72.991(9) degrees, gamma = 64.111(9) degrees, V = 641.9(6) A(3), and Z = 2. 2 crystallizes in the triclinic space group P1, with a = 7.6766(9) A, b = 7.9534(9) A, c = 11.7494(13) A, alpha = 71.768(2) degrees, beta = 73.233(2) degrees, gamma = 65.660(2) degrees, V = 610.15(12) A(3), and Z = 2. Both complexes 1 and 2 were characterized by UV/visible, LC-MS, FT-IR, Raman, NMR spectroscopy, cyclic voltammetry, and X-ray crystallography. The structures of 1 and 2 reveal the presence of unusual ternary dinuclear vanadium-tetraperoxo-glycine complexes containing [(V(V)=O)(O(2))(2)](-) units interacting through long V-O bonds and an effective glycinate bridge. The latter ligand is present in the dianionic assembly as a bidentate moiety spanning both V(V) centers in a zwitterionic form. The collective physicochemical properties of the two ternary species 1 and 2 project the chemical role of the low molecular mass biosubstrate glycine in binding V(V)-diperoxo units, thereby stabilizing a dinuclear V(V)-tetraperoxo dianion. Structural comparisons of the anions in 1 and 2 with other known dinuclear V(V)-tetraperoxo binary anionic species provide insight into the chemical reactivity of V(V)-diperoxo species in key cellular events such as insulin mimesis and antitumorigenicity, potentially modulated by the presence of glycinate and hydrogen peroxide.

Internal versus External Dose for Describing Ternary Metal Mixture (Ni, Cu, Cd) Chronic Toxicity to Lemna minor.

PubMed

Gopalapillai, Yamini; Hale, Beverley A

2017-05-02

Simultaneous determinations of internal dose ([M] tiss ) and external doses ([M] tot , {M 2+ } in solution) were conducted to study ternary mixture (Ni, Cu, Cd) chronic toxicity to Lemna minor in alkaline solution (pH 8.3). Also, concentration addition (CA) based on internal dose was evaluated as a tool for risk assessment of metal mixture. Multiple regression analysis of dose versus root growth inhibition, as well as saturation binding kinetics, provided insight into interactions. Multiple regressions were simpler for [M] tiss than [M] tot and {M 2+ }, and along with saturation kinetics to the internal biotic ligand(s) in the cytoplasm, they indicated that Ni-Cu-Cd competed for uptake into plant, but once inside, only Cu-Cd shared a binding site. Copper inorganic complexes (hydroxides, carbonates) played a role in metal bioavailability in single metal exposure but not in mixtures. Regardless of interactions, the current regulatory approach of using CA based on [M] tot can sufficiently predict mixture toxicity (∑TU close to 1), but CA based on [M] tiss was closest to unity across a range of doses. Internal dose integrates all metal-metal interactions in solution and during uptake into the organism, thereby providing a more direct metric describing toxicity.

Investigating the Counteracting Effect of Trehalose on Urea-Induced Protein Denaturation Using Molecular Dynamics Simulation.

PubMed

Paul, Subrata; Paul, Sandip

2015-08-27

Molecular dynamics simulations are performed to investigate the counteracting effect of trehalose against urea-induced denaturation of S-peptide analogue. The calculations of Cα root-mean-square deviation, radius of gyration, and solvent-accessible surface area reveal that the peptide loses its native structure in aqueous 8 M urea solution at 310 K and that this unfolding process is prevented in the presence of trehalose. Interestingly, the native structure of the peptide in ternary mixed urea/trehalose solution is similar to that in the pure water system. The estimation of helical percentage of peptide residues as well as peptide-peptide intramolecular hydrogen bond number for different systems also support the above findings. Decomposition of protein-urea total interaction energy into electrostatic and van der Waals contributions shows that the presence of trehalose molecules makes the latter contribution unfavorable without affecting the former. These observations are further supported by preferential interaction calculations. Furthermore, the hydrogen bond analyses show that with the addition of urea molecules to the peptide-water system, the formation of peptide-urea hydrogen bonds takes place at the expense of peptide-water hydrogen bonds. In ternary mixed osmolytes system, because of formation of a considerable amount of peptide-trehalose hydrogen bonds, some urea molecules are excluded from the peptide surface. This essentially reduces the interaction between peptide and urea molecules, and because of this, we notice a reduction in the number of peptide-urea hydrogen bonds. Interestingly, the total number of peptide-solution species hydrogen bonds in the pure water system is very similar to that for the mixed osmolytes system. From these observations we infer that in the ternary solution, peptide-solution species hydrogen bonds are shared by water, urea, and trehalose molecules. The presence of trehalose in the mixed osmolyte system causes a significant reduction in the translational dynamics of water molecules. We discuss these results to understand the molecular explanation of trehalose's counteracting ability on urea-induced protein denaturation.

Effects of Detergent β-Octylglucoside and Phosphate Salt Solutions on Phase Behavior of Monoolein Mesophases

PubMed Central

Khvostichenko, Daria S.; Ng, Johnathan J.D.; Perry, Sarah L.; Menon, Monisha; Kenis, Paul J.A.

2013-01-01

Using small-angle x-ray scattering (SAXS), we investigated the phase behavior of mesophases of monoolein (MO) mixed with additives commonly used for the crystallization of membrane proteins from lipidic mesophases. In particular, we examined the effect of sodium and potassium phosphate salts and the detergent β-octylglucoside (βOG) over a wide range of compositions relevant for the crystallization of membrane proteins in lipidic mesophases. We studied two types of systems: 1), ternary mixtures of MO with salt solutions above the hydration boundary; and 2), quaternary mixtures of MO with βOG and salt solutions over a wide range of hydration conditions. All quaternary mixtures showed highly regular lyotropic phase behavior with the same sequence of phases (Lα, Ia3d, and Pn3m) as MO/water mixtures at similar temperatures. The effects of additives in quaternary systems agreed qualitatively with those found in ternary mixtures in which only one additive is present. However, quantitative differences in the effects of additives on the lattice parameters of fully hydrated mesophases were found between ternary and quaternary mixtures. We discuss the implications of these findings for mechanistic investigations of membrane protein crystallization in lipidic mesophases and for studies of the suitability of precipitants for mesophase-based crystallization methods. PMID:24138861

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Honeycomb Films with Core-Shell Dispersed Phases Prepared by the Combination of Breath Figures and Phase Separation Process of Ternary Blends.

PubMed

Del Campo, A; de León, A S; Rodríguez-Hernández, J; Muñoz-Bonilla, A

2017-03-21

Herein, we propose a strategy to fabricate core-shell microstructures ordered in hexagonal arrays by combining the breath figures approach and phase separation of immiscible ternary blends. This simple strategy to fabricate these structures involves only the solvent casting of a ternary polymer blend under moist atmosphere, which provides a facile and low-cost fabrication method to obtain the porous structures with a core-shell morphology. For this purpose, blends consisting of polystyrene (PS) as a major component and PS 40 -b-P(PEGMA300) 48 amphiphilic copolymer and polydimethylsiloxane (PDMS) as minor components were dissolved in tetrahydrofuran and cast onto glass wafers under humid conditions, 70% of relative humidity. The resulting porous morphologies were characterized by optical and confocal Raman microscopy. In particular, confocal Raman results demonstrated the formation of core-shell morphologies into the ordered pores, in which the PS forms the continuous matrix, whereas the other two phases are located into the cavities (PDMS is the core while the amphiphilic copolymer is the shell). Besides, by controlling the weight ratio of the polymer blends, the structural parameters of the porous structure such as pore diameter and the size of the core can be effectively tuned.

Structural Basis for Dual-Inhibition Mechanism of a Non-Classical Kazal-Type Serine Protease Inhibitor from Horseshoe Crab in Complex with Subtilisin

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shenoy, Rajesh T.; Thangamani, Saravanan; Velazquez-Campoy, Adrian

2011-04-26

Serine proteases play a crucial role in host-pathogen interactions. In the innate immune system of invertebrates, multi-domain protease inhibitors are important for the regulation of host-pathogen interactions and antimicrobial activities. Serine protease inhibitors, 9.3-kDa CrSPI isoforms 1 and 2, have been identified from the hepatopancreas of the horseshoe crab, Carcinoscorpius rotundicauda. The CrSPIs were biochemically active, especially CrSPI-1, which potently inhibited subtilisin (Ki=1.43 nM). CrSPI has been grouped with the non-classical Kazal-type inhibitors due to its unusual cysteine distribution. Here we report the crystal structure of CrSPI-1 in complex with subtilisin at 2.6 Å resolution and the results of biophysicalmore » interaction studies. The CrSPI-1 molecule has two domains arranged in an extended conformation. These two domains act as heads that independently interact with two separate subtilisin molecules, resulting in the inhibition of subtilisin activity at a ratio of 1:2 (inhibitor to protease). Each subtilisin molecule interacts with the reactive site loop from each domain of CrSPI-1 through a standard canonical binding mode and forms a single ternary complex. In addition, we propose the substrate preferences of each domain of CrSPI-1. Domain 2 is specific towards the bacterial protease subtilisin, while domain 1 is likely to interact with the host protease, Furin. Elucidation of the structure of the CrSPI-1: subtilisin (1:2) ternary complex increases our understanding of host-pathogen interactions in the innate immune system at the molecular level and provides new strategies for immunomodulation.« less

Computational Insights into the Interactions between Calmodulin and the c/nSH2 Domains of p85α Regulatory Subunit of PI3Kα: Implication for PI3Kα Activation by Calmodulin.

PubMed

Ni, Duan; Liu, Dingyu; Zhang, Jian; Lu, Shaoyong

2018-01-04

Calmodulin (CaM) and phosphatidylinositide-3 kinase (PI3Kα) are well known for their multiple roles in a series of intracellular signaling pathways and in the progression of several human cancers. Crosstalk between CaM and PI3Kα has been an area of intensive research. Recent experiments have shown that in adenocarcinoma, K-Ras4B is involved in the CaM-PI3Kα crosstalk. Based on experimental results, we have recently put forward a hypothesis that the coordination of CaM and PI3Kα with K-Ras4B forms a CaM-PI3Kα-K-Ras4B ternary complex, which leads to the formation of pancreatic ductal adenocarcinoma. However, the mechanism for the CaM-PI3Kα crosstalk is unresolved. Based on molecular modeling and molecular dynamics simulations, here we explored the potential interactions between CaM and the c/nSH2 domains of p85α subunit of PI3Kα. We demonstrated that CaM can interact with the c/nSH2 domains and the interaction details were unraveled. Moreover, the possible modes for the CaM-cSH2 and CaM-nSH2 interactions were uncovered and we used them to construct a complete CaM-PI3Kα complex model. The structural model of CaM-PI3Kα interaction not only offers a support for our previous ternary complex hypothesis, but also is useful for drug design targeted at CaM-PI3Kα protein-protein interactions.

Evaluation of ternary blended cements for use in transportation concrete structures

NASA Astrophysics Data System (ADS)

Gilliland, Amanda Louise

This thesis investigates the use of ternary blended cement concrete mixtures for transportation structures. The study documents technical properties of three concrete mixtures used in federally funded transportation projects in Utah, Kansas, and Michigan that used ternary blended cement concrete mixtures. Data were also collected from laboratory trial batches of ternary blended cement concrete mixtures with mixture designs similar to those of the field projects. The study presents the technical, economic, and environmental advantages of ternary blended cement mixtures. Different barriers of implementation for using ternary blended cement concrete mixtures in transportation projects are addressed. It was concluded that there are no technical, economic, or environmental barriers that exist when using most ternary blended cement concrete mixtures. The technical performance of the ternary blended concrete mixtures that were studied was always better than ordinary portland cement concrete mixtures. The ternary blended cements showed increased durability against chloride ion penetration, alkali silica reaction, and reaction to sulfates. These blends also had less linear shrinkage than ordinary portland cement concrete and met all strength requirements. The increased durability would likely reduce life cycle costs associated with concrete pavement and concrete bridge decks. The initial cost of ternary mixtures can be higher or lower than ordinary portland cement, depending on the supplementary cementitious materials used. Ternary blended cement concrete mixtures produce less carbon dioxide emissions than ordinary portland cement mixtures. This reduces the carbon footprint of construction projects. The barriers associated with implementing ternary blended cement concrete for transportation projects are not significant. Supplying fly ash returns any investment costs for the ready mix plant, including silos and other associated equipment. State specifications can make designing ternary blended cements more acceptable by eliminating arbitrary limitations for supplementary cementitious materials (SCMs) use and changing to performance-based standards. Performance-based standards require trial batching of concrete mixture designs, which can be used to optimize ternary combinations of portland cement and SCMs. States should be aware of various SCMs that are appropriate for the project type and its environment.

Swelling equilibrium of dentin adhesive polymers formed on the water-adhesive phase boundary: Experiments and micromechanical model

PubMed Central

Misra, Anil; Parthasarathy, Ranganathan; Ye, Qiang; Singh, Viraj; Spencer, Paulette

2013-01-01

During their application to the wet, oral environment, dentin adhesives can experience phase separation and composition change which can compromise the quality of the hybrid layer formed at the dentin-adhesive interface. The chemical composition of polymer phases formed in the hybrid layer can be represented using a ternary water-adhesive phase diagram. In this paper, these polymer phases have been characterized using a suite of mechanical tests and swelling experiments. The experimental results were evaluated using granular micromechanics based model that incorporates poro-mechanical effects and polymer-solvent thermodynamics. The variation of the model parameters and model-predicted polymer properties has been studied as a function of composition along the phase boundary. The resulting structure-property correlations provide insight into interactions occurring at the molecular level in the saturated polymer system. These correlations can be used for modeling the mechanical behavior of hybrid layer, and are expected to aid in the design and improvement of water-compatible dentin adhesive polymers. PMID:24076070

Traces of ternary relations

NASA Astrophysics Data System (ADS)

Zedam, Lemnaouar; Barkat, Omar; De Baets, Bernard

2018-05-01

In this paper, we generalize the notion of traces of a binary relation to the setting of ternary relations. With a given ternary relation, we associate three binary relations: its left, middle and right trace. As in the binary case, these traces facilitate the study and characterization of properties of a ternary relation. Interestingly, the traces themselves turn out to be the greatest solutions of relational inequalities associated with newly introduced compositions of a ternary relation with a binary relation (and vice versa).

Ternary Blend Composed of Two Organic Donors and One Acceptor for Active Layer of High-Performance Organic Solar Cells.

PubMed

Lee, Jong Won; Choi, Yoon Suk; Ahn, Hyungju; Jo, Won Ho

2016-05-04

Ternary blends composed of two donor absorbers with complementary absorptions provide an opportunity to enhance the short-circuit current and thus the power conversion efficiency (PCE) of organic solar cells. In addition to complementary absorption of two donors, ternary blends may exhibit favorable morphology for high-performance solar cells when one chooses properly the donor pair. For this purpose, we develop a ternary blend with two donors (diketopyrrolopyrrole-based polymer (PTDPP2T) and small molecule ((TDPP)2Ph)) and one acceptor (PC71BM). The solar cell made of a ternary blend with 10 wt % (TDPP)2Ph exhibits higher PCE of 7.49% as compared with the solar cells with binary blends, PTDPP2T:PC71BM (6.58%) and (TDPP)2Ph:PC71BM (3.21%). The higher PCE of the ternary blend solar cell is attributed mainly to complementary absorption of two donors. However, a further increase in (TDPP)2Ph content in the ternary blend (>10 wt %) decreases the PCE. The ternary blend with 10 wt % (TDPP)2Ph exhibits well-developed morphology with narrow-sized fibrils while the blend with 15 wt % (TDPP)2Ph shows phase separation with large-sized domains, demonstrating that the phase morphology and compatibility of ternary blend are important factors to achieve a high-performance solar cell made of ternary blends.

Theoretical investigation of the structural, elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K, Rb and Cs)

NASA Astrophysics Data System (ADS)

Bouchenafa, M.; Sidoumou, M.; Halit, M.; Benmakhlouf, A.; Bouhemadou, A.; Maabed, S.; Bentabet, A.; Bin-Omran, S.

2018-02-01

Ab initio calculations were performed to investigate the structural, elastic, electronic and optical properties of the ternary layered systems AInS2 (A = K, Rb and Cs). The calculated structural parameters are in good agreement with the existing experimental data. Analysis of the electronic band structure shows that the three studied materials are direct band-gap semiconductors. Density of states, charge transfers and charge density distribution maps were computed and analyzed. Numerical estimations of the elastic moduli and their related properties for single-crystal and polycrystalline aggregates were predicted. The optical properties were calculated for incident radiation polarized along the [100], [010] and [001] crystallographic directions. The studied materials exhibit a noticeable anisotropic behaviour in the elastic and optical properties, which is expected due to the symmetry and the layered nature of these compounds.

Progress in the Modeling of NiAl-Based Alloys Using the BFS Method

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Ferrante, John; Garg, Anita

1997-01-01

The BFS method has been applied to the study of NiAl-based materials to assess the effect of alloying additions on structure. Ternary, quaternary and even pent-alloys based on Ni-rich NiAl with additions of Ti, Cr and Cu were studied. Two approaches were used, Monte Carlo simulations to determine ground state structures and analytical calculations of high symmetry configurations which give physical insight into preferred bonding. Site occupancy energetics for ternary and the more complicated case of quaternary additions were determined, and solubility limits and precipitate formation with corresponding information concerning structure and lattice parameter were also 'observed' computationally. The method was also applied to determine the composition of alloy surfaces and interfaces. Overall, the results demonstrate that the BFS method for alloys is a powerful tool for alloy design and with its simplicity and obvious advantages can be used to complement any experimental alloy design program.

Molecular design and MD simulations of epitaxial superlattice of self-assembling ternary lipid bilayers

NASA Astrophysics Data System (ADS)

Chou, George; Vaughn, Mark; Cheng, K.

2011-10-01

Multicomponent lipid bilayers represent an important model system for studying cell membranes. At present, an ordered multicomponent phospholipid/cholesterol bilayer system involving charged lipid is still not available. Using a lipid superlattice (SL) model, a 13 x 15 x 15 nm^3 ternary phosphatidylcholine/phosphatidylserine/cholesterol bilayer system in water with simultaneous headgroup SL and acyl chain SL at different depths, or epitaxial SL, of the bilayer has been designed with atomistic detail. The arrangements of this epitaxial SL system were optimized by only two molecular parameters, lattice space and rotational angle of the lipids. Using atomistic MD simulations, we demonstrated the stability of the ordered structures for more than 100 ns. A positional restrained system was also used as a control. This system will provide new insights into understanding the nanodomain structures of cell membranes at the molecular level.

Transmittance properties of one dimensional ternary nanocomposite photonic crystals

NASA Astrophysics Data System (ADS)

Elsayed, Hussein A.

2018-03-01

In the present work, we have theoretically investigated the transmittance characteristics of one dimensional ternary photonic crystals that containing a nanocomposite layer. The nanocomposite layer was designed from metallic nanoparticles of (Ag) in a transparent matrix of a dielectric material (MgF2). The numerical results are obtained based on the theoretical modeling of the characteristic matrix method and Maxwell-Garnett model. The investigated results demonstrate the significant effect of the volume fraction of the nanoparticles on the effective permittivity of the nanocomposite material as well as the transmission characteristics of our design. Moreover, the roles played by other parameters such as the thickness of the nanocomposite layer, the permittivity of the host dielectric material and the spherical radius of the nanoparticles are included her. The proposed structure could be promising for many applications such as THz optical filters, reflectors and optical switches.

Crystal Growth of Ternary Compound Semiconductors in Low Gravity Environment

NASA Technical Reports Server (NTRS)

Su, Ching-Hua

2014-01-01

A low gravity material experiment will be performed in the Material Science Research Rack (MSRR) on International Space Station (ISS). There are two sections of the flight experiment: (I) crystal growth of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, by physical vapor transport (PVT) and (II) melt growth of CdZnTe by directional solidification. The main objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the grown crystals as results of buoyancy-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. This talk will focus on the ground-based studies on the PVT crystal growth of ZnSe and related ternary compounds. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions.

High-temperature site preference and atomic short-range ordering characteristics of ternary alloying elements in γ'-Ni3Al intermetallics

NASA Astrophysics Data System (ADS)

Eriş, Rasim; Mekhrabov, Amdulla O.; Akdeniz, M. Vedat

2017-10-01

Remarkable high-temperature mechanical properties of nickel-based superalloys are correlated with the arrangement of ternary alloying elements in L12-type-ordered γ‧-Ni3Al intermetallics. In the current study, therefore, high-temperature site occupancy preference and energetic-structural characteristics of atomic short-range ordering (SRO) of ternary alloying X elements (X = Mo, W, Ta, Hf, Re, Ru, Pt or Co) in Ni75Al21.875X3.125 alloy systems have been studied by combining the statistico-thermodynamical theory of ordering and electronic theory of alloys in the pseudopotential approximation. Temperature dependence of site occupancy tendencies of alloying X element atoms has been predicted by calculating partial ordering energies and SRO parameters of Ni-Al, Ni-X and Al-X atomic pairs. It is shown that, all ternary alloying element atoms (except Pt) tend to occupy Al, whereas Pt atoms prefer to substitute for Ni sub-lattice sites of Ni3Al intermetallics. However, in contrast to other X elements, sub-lattice site occupancy characteristics of Re atoms appear to be both temperature- and composition-dependent. Theoretical calculations reveal that site occupancy preference of Re atoms switches from Al to both Ni and Al sites at critical temperatures, Tc, for Re > 2.35 at%. Distribution of Re atoms at both Ni and Al sub-lattice sites above Tc may lead to localised supersaturation of the parent Ni3Al phase and makes possible the formation of topologically close-packed (TCP) phases. The results of the current theoretical and simulation study are consistent with other theoretical and experimental investigations published in the literature.

LaNi{sub 5}-based metal hydride electrode in Ni-MH rechargeable cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bugga, R.V.; Fultz, B.; Bowman, R.

1999-03-30

An at least ternary metal alloy of the formula AB{sub (Z-Y)}X{sub (Y)} is disclosed. In this formula, A is selected from the rare earth elements, B is selected from the elements of Groups 8, 9, and 10 of the Periodic Table of the Elements, and X includes at least one of the following: antimony, arsenic, germanium, tin or bismuth. Z is greater than or equal to 4.8 and less than or equal to 6.0. Y is greater than 0 and less than 1. Ternary or higher-order substitutions to the base AB{sub 5} alloys that form strong kinetic interactions with themore » predominant metals in the base metal hydride are used to form metal alloys with high structural integrity after multiple cycles of hydrogen sorption. 16 figs.« less

LaNi.sub.5 is-based metal hydride electrode in Ni-MH rechargeable cells

DOEpatents

Bugga, Ratnakumar V.; Fultz, Brent; Bowman, Robert; Surampudi, Subra Rao; Witham, Charles K.; Hightower, Adrian

1999-01-01

An at least ternary metal alloy of the formula AB.sub.(Z-Y) X.sub.(Y) is disclosed. In this formula, A is selected from the rare earth elements, B is selected from the elements of Groups 8, 9, and 10 of the Periodic Table of the Elements, and X includes at least one of the following: antimony, arsenic, germanium, tin or bismuth. Z is greater than or equal to 4.8 and less than or equal to 6.0. Y is greater than 0 and less than 1. Ternary or higher-order substitutions to the base AB.sub.5 alloys that form strong kinetic interactions with the predominant metals in the base metal hydride are used to form metal alloys with high structural integrity after multiple cycles of hydrogen sorption.

LaNi{sub 5}-based metal hydride electrode in Ni-MH rechargeable cells

DOEpatents

Bugga, R.V.; Fultz, B.; Bowman, R.; Surampudi, S.R.; Witham, C.K.; Hightower, A.

1999-03-30

An at least ternary metal alloy of the formula AB{sub (Z-Y)}X{sub (Y)} is disclosed. In this formula, A is selected from the rare earth elements, B is selected from the elements of Groups 8, 9, and 10 of the Periodic Table of the Elements, and X includes at least one of the following: antimony, arsenic, germanium, tin or bismuth. Z is greater than or equal to 4.8 and less than or equal to 6.0. Y is greater than 0 and less than 1. Ternary or higher-order substitutions to the base AB{sub 5} alloys that form strong kinetic interactions with the predominant metals in the base metal hydride are used to form metal alloys with high structural integrity after multiple cycles of hydrogen sorption. 16 figs.

Microstructural Development and Ternary Interdiffusion in Ni-Mn-Ga Alloys

NASA Astrophysics Data System (ADS)

Zhou, Le; Kammerer, Catherine; Giri, Anit; Cho, Kyu; Sohn, Yongho

2015-12-01

NiMnGa alloys functioning as either ferromagnetic shape memory alloys or magnetocaloric materials have both practical applications and fundamental research value. In this study, solid-to-solid diffusion couple experiments were carried out to investigate the phase equilibria, microstructural development, and interdiffusion behavior in Ni-Mn-Ga ternary alloys. Selected diffusion couples between pure Ni, Ni25Mn75 and four ternary off-stoichiometric NiMnGa alloys ( i.e., Ni52Mn18Ga30, Ni46Mn30Ga24, Ni52Mn30Ga18, Ni58Mn18Ga24) were assembled and annealed at 1073 K, 1123 K, and 1173 K (800 °C, 850 °C, and 900 °C) for 480, 240, and 120 hours, respectively. At these high temperatures, the β NiMnGa phase has a B2 crystal structure. The microstructure of the interdiffusion zone was examined by scanning electron microscopy and transmission electron microscopy. Concentration profiles across the interdiffusion zone were determined by electron probe micro analysis. Solubility values obtained for various phases were mostly consistent with the existing isothermal phase diagrams, but the phase boundary of the γ(Mn) + β two-phase region was slightly modified. In addition, equilibrium compositions for the γ(Ni) and α' phases at 1173 K (900 °C) were also determined for the respective two-phase region. Both austenitic and martensitic phases were found at room temperature in each diffusion couple with a clear boundary. The compositions at the interfaces corresponded close to valence electron concentration (e/a) of 7.6, but trended to lower values when Mn increased to more than 35 at. pct. Average effective interdiffusion coefficients for the β phase over different compositional ranges were determined and reported in the light of temperature-dependence. Ternary interdiffusion coefficients were also determined and examined to assess the ternary diffusional interactions among Ni, Mn, and Ga. Ni was observed to interdiffuse the fastest, followed by Mn then Ga. Interdiffusion flux of Ni also has strong influences on the interdiffusion of Mn and Ga with large and negative cross interdiffusion coefficients, tilde{D}_{MnNi}^{Ga} and tilde{D}_{GaNi}^{Mn} . The tilde{D}_{NiNi}^{Ga} and tilde{D}_{MnMn}^{Ga} ternary interdiffusion coefficients exhibited minimum values near 52 at. pct Ni concentration.

Fibroblast Growth Factor-based Signaling through Synthetic Heparan Sulfate Blocks Copolymers Studied Using High Cell Density Three-dimensional Cell Printing*

PubMed Central

Sterner, Eric; Masuko, Sayaka; Li, Guoyun; Li, Lingyun; Green, Dixy E.; Otto, Nigel J.; Xu, Yongmei; DeAngelis, Paul L.; Liu, Jian; Dordick, Jonathan S.; Linhardt, Robert J.

2014-01-01

Four well-defined heparan sulfate (HS) block copolymers containing S-domains (high sulfo group content) placed adjacent to N-domains (low sulfo group content) were chemoenzymatically synthesized and characterized. The domain lengths in these HS block co-polymers were ∼40 saccharide units. Microtiter 96-well and three-dimensional cell-based microarray assays utilizing murine immortalized bone marrow (BaF3) cells were developed to evaluate the activity of these HS block co-polymers. Each recombinant BaF3 cell line expresses only a single type of fibroblast growth factor receptor (FGFR) but produces neither HS nor fibroblast growth factors (FGFs). In the presence of different FGFs, BaF3 cell proliferation showed clear differences for the four HS block co-polymers examined. These data were used to examine the two proposed signaling models, the symmetric FGF2-HS2-FGFR2 ternary complex model and the asymmetric FGF2-HS1-FGFR2 ternary complex model. In the symmetric FGF2-HS2-FGFR2 model, two acidic HS chains bind in a basic canyon located on the top face of the FGF2-FGFR2 protein complex. In this model the S-domains at the non-reducing ends of the two HS proteoglycan chains are proposed to interact with the FGF2-FGFR2 protein complex. In contrast, in the asymmetric FGF2-HS1-FGFR2 model, a single HS chain interacts with the FGF2-FGFR2 protein complex through a single S-domain that can be located at any position within an HS chain. Our data comparing a series of synthetically prepared HS block copolymers support a preference for the symmetric FGF2-HS2-FGFR2 ternary complex model. PMID:24563485

Interactions of S-peptide analogue in aqueous urea and trimethylamine-N-oxide solutions: A molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Sarma, Rahul; Paul, Sandip

2013-07-01

The ability of the osmolyte, trimethylamine-N-oxide (TMAO), to protect proteins from deleterious effect of urea, another commonly available osmolyte, is well-established. However, the molecular mechanism of this counteraction is not understood yet. To provide a molecular level understanding of how TMAO protects proteins in highly concentrated urea solution, we report here molecular dynamics simulation results of a 15-residue model peptide in two different conformations: helix and extended. For both conformations, simulations are carried out in pure water as well as in binary and ternary aqueous solutions of urea and TMAO. Analysis of solvation characteristics reveals direct interactions of urea and TMAO with peptide residues. However, the number of TMAO molecules that enter in the first solvation shell of the peptide is significantly lower than that of urea, and, unlike water and urea, TMAO shows its inability to form hydrogen bond with backbone oxygen and negatively charged sidechains. Preferential accumulation of urea near the peptide surface and preferential exclusion of TMAO from the peptide surface are observed. Inclusion of osmolytes in the peptide solvation shell leads to dehydration of the peptide in binary and ternary solutions of urea and TMAO. Solvation of peptide residues are investigated more closely by calculating the number of hydrogen bonds between the peptide and solution species. It is found that number of hydrogen bonds formed by the peptide with solution species increases in binary urea solution (relative to pure water) and this relative enhancement in hydrogen bond number reduces upon addition of TMAO. Our simulation results also suggest that, in the ternary solution, the peptide solvation layer is better mixed in terms of water and urea as compared to binary urea solution. Implications of the results for counteraction mechanism of TMAO are discussed.

Thermodynamic studies of drug-alpha-cyclodextrin interactions in water at 298.15 K: promazine hydrochloride/chlorpromazine hydrochloride + alpha-cyclodextrin + H(2)O systems.

PubMed

Terdale, Santosh S; Dagade, Dilip H; Patil, Kesharsingh J

2007-12-06

Data on osmotic coefficients have been obtained for a binary aqueous solution of two drugs, namely, promazine hydrochloride (PZ) and chlorpromazine hydrochloride (CPZ) using a vapor pressure osmometer at 298.15 K. The observed critical micelle concentration (cmc) agrees excellently with the available literature data. The measurements are extended to aqueous ternary solutions containing fixed a concentration of alpha-cyclodextrin (alpha-CD) of 0.1 mol kg(-1) and varied concentrations (approximately 0.005-0.2 mol kg(-1)) of drugs at 298.15 K. It has been found that the cmc values increase by the addition of alpha-CD. The mean molal activity coefficients of the ions and the activity coefficient of alpha-CD in binary as well as ternary solutions were obtained, which have been further used to calculate the excess Gibbs free energies and transfer Gibbs free energies. The lowering of the activity coefficients of ions and of alpha-CD is attributed to the existence of host-guest (inclusion)-type complex equilibria. It is suggested that CPZ forms 2:1 and 1:1 complexed species with alpha-CD, while PZ forms only 1:1 complexed species. The salting constant (ks) values are determined at 298.15 K for promazine-alpha-CD and chlorpromazine-alpha-CD complexes, respectively, by following the method based on the application of the McMillan-Mayer theory of virial coefficients to transfer free energy data. It is noted that the presence of chlorine in the drug molecule imparts better complexing capacity, the effect of which gets attenuated as a result of hydrophobic interaction. The results are discussed from the point of view of associative equilibria before the cmc and complexed equilibria for binary and ternary solutions, respectively.

The effect of Mn and B on the magnetic and structural properties of nanostructured Fe60Al40 alloys produced by mechanical alloying.

PubMed

Rico, M M; Alcázar, G A Pérez; Zamora, L E; González, C; Greneche, J M

2008-06-01

The effect of Mn and B on the magnetic and structural properties of nanostructured samples of the Fe60Al40 system, prepared by mechanical alloying, was studied by 57Fe Mössbauer spectrometry, X-ray diffraction and magnetic measurements. In the case of the Fe(60-x)Mn(x)Al40 system, 24 h milling time is required to achieve the BCC ternary phase. Different magnetic structures are observed according to the temperature and the Mn content for alloys milled during 48 h: ferromagnetic, antiferromagnetic, spin-glass, reentrant spin-glass and superparamagnetic behavior. They result from the bond randomness behaviour induced by the atomic disorder introduced by the MA process and from the competitive interactions of the Fe-Fe ferromagnetic interactions and the Mn-Mn and Fe-Mn antiferromagnetic interactions and finally the presence of Al atoms acting as dilutors. When B is added in the Fe60Al40 alloy and milled for 12 and 24 hours, two crystalline phases were found: a prevailing FeAl BCC phase and a Fe2B phase type. In addition, one observes an additional contribution attributed to grain boundaries which increases when both milling time and boron composition increase. Finally Mn and B were added to samples of the Fe60Al40 system prepared by mechanical alloying during 12 and 24 hours. Mn content was fixed to 10 at.% and B content varied between 0 and 20 at.%, substituting Al. X-ray patterns show two crystalline phases, the ternary FeMnAl BCC phase, and a (Fe,Mn)2B phase type. The relative proportion of the last phase increases when the B content increases, in addition to changes of the grain size and the lattice parameter. Such behavior was observed for both milling periods. On the other hand, the magnetic hyperfine field distributions show that both phases exhibit chemical disorder, and that the contribution attributed to the grain boundaries is less important when the B content increases. Coercive field values of about 10(2) Oe slightly increase with boron content. Comparison with previous results on FeAIB alloys shows that Mn promotes the structural stability of the nanostructured powders.

Compatibilite deformationnelle des betons autoplacants pour des utilisations dans les reparations des infrastructures routieres

NASA Astrophysics Data System (ADS)

Ghezal, Aicha Fadela

Concrete structures repairs in Civil Engineering by using a thin bonded overlay is common practice. However the repaired structures are often victim of premature deterioration of the new repair material due to the appearance of restrained shrinkage cracks. In this context, the main objective of this thesis is to identify, through the experimental program called Phase I the principal parameters that significantly influence the creep potential of the evaluated mixtures. Once these parameters identified, the experimental entitled Phase II is conducted under conditions simulating repairs, and emphasis was placed on restrained shrinkage using instrumented ring test. Article 1 summarized the laboratory investigation undertaken to evaluate the potential of flexural creep behavior of several SCC. The results show clearly that the flexural creep potential of SCC varies widely depending on the nature of HRWR in use. In general, the use of naphthalene sulfonate leads to higher creep by comparison to polycarboxylate. It has been shown also that even when belonging to the same A.S.T.M. classification (polycarboxylic family) the magnitude of flexural creep varies also widely depending on the properties of polycarboxylic chemicals admixture. Based on the identified parameters in phase I, namely PNS superplasticizers type and PC2, with two ternary blended cements with fly ash (BTCFA) and slag (BTCS), the second experimental program was undertaken and summarized in articles 2 and 3. As presented in article 2, the results indicate that optimized SCCs produced with blended ternary cement with fly ash (BTCFA) developed at earlier age lower compressive and splitting-tensile strengths than the corresponding SCCs with blended cement with slag (BTCS). Test results also indicated that the drying shrinkage of SCCs based on BTCFA is higher than the corresponding SCCs proportioned with BTCS and attributed in part to higher total pores volume measured at 120 days on SCC BTCFA. The restrained shrinkage of SCC summarized in article 3 show that the resistance of SCC to shrinkage cracks was quite different depending on the nature of HRWR and the binder type in use. The cracking age increases in mixtures proportioned with PC-HRWR comparatively to PNS-HRWR. The SCC mixtures based on blended ternary cement containing Class F fly ash show shorter cracking age than the corresponding SCCs proportioned with ternary blended cement containing slag. Moreover, a data analysis of current research shows that the ratio of tensile strength to free shrinkage and modulus of elasticity, referred as index of dimensional compatibility, is a promising assessment of cracking resistant performance. In this way, only the free shrinkage test (ASTM C157) and basic mechanical properties are required to assess cracking of candidate concrete mixture designs.

Construction of 6-thioguanine and 6-mercaptopurine carriers based on βcyclodextrins and gold nanoparticles.

PubMed

Sierpe, R; Noyong, Michael; Simon, Ulrich; Aguayo, D; Huerta, J; Kogan, Marcelo J; Yutronic, N

2017-12-01

As a novel strategy to overcome some of the therapeutic disadvantages of 6-thioguanine (TG) and 6-mercaptopurine (MP), we propose the inclusion of these drugs in βcyclodextrin (βCD) to form the complexes βCD-TG and βCD-MP, followed by subsequent interaction with gold nanoparticles (AuNPs), generating the ternary systems: βCD-TG-AuNPs and βCD-MP-AuNPs. This modification increased their solubility and improved their stability, betting by a site-specific transport due to their nanometric dimensions, among other advantages. The formation of the complexes was confirmed using powder X-ray diffraction, thermogravimetric analysis and one and two-dimensional NMR. A theoretical study using DFT and molecular modelling was conducted to obtain the more stable tautomeric species of TG and MP in solution and confirm the proposed inclusion geometries. The deposition of AuNPs onto βCD-TG and βCD-MP via sputtering was confirmed by UV-vis spectroscopy. Subsequently, the ternary systems were characterized by TEM, FE-SEM and EDX to directly observe the deposited AuNPs and evaluate their sizes, size dispersion, and composition. Finally, the in vitro permeability of the ternary systems was studied using parallel artificial membrane permeability assay (PAMPA). Copyright © 2017 Elsevier Ltd. All rights reserved.

Crystal structures of the ternary complex of APH(4)-Ia/Hph with hygromycin B and an ATP analog using a thermostable mutant.

PubMed

Iino, Daisuke; Takakura, Yasuaki; Fukano, Kazuhiro; Sasaki, Yasuyuki; Hoshino, Takayuki; Ohsawa, Kanju; Nakamura, Akira; Yajima, Shunsuke

2013-07-01

Aminoglycoside 4-phosphotransferase-Ia (APH(4)-Ia)/Hygromycin B phosphotransferase (Hph) inactivates the aminoglycoside antibiotic hygromycin B (hygB) via phosphorylation. The crystal structure of the binary complex of APH(4)-Ia with hygB was recently reported. To characterize substrate recognition by the enzyme, we determined the crystal structure of the ternary complex of non-hydrolyzable ATP analog AMP-PNP and hygB with wild-type, thermostable Hph mutant Hph5, and apo-mutant enzyme forms. The comparison between the ternary complex and apo structures revealed that Hph undergoes domain movement upon binding of AMP-PNP and hygB. This was about half amount of the case of APH(9)-Ia. We also determined the crystal structures of mutants in which the conserved, catalytically important residues Asp198 and Asn203, and the non-conserved Asn202, were converted to Ala, revealing the importance of Asn202 for catalysis. Hph5 contains five amino acid substitutions that alter its thermostability by 16°C; its structure revealed that 4/5 mutations in Hph5 are located in the hydrophobic core and appear to increase thermostability by strengthening hydrophobic interactions. Copyright © 2013 Elsevier Inc. All rights reserved.

Effects of adding corn oil and soy protein to corn starch on the physicochemical and digestive properties of the starch.

PubMed

Chen, Xu; He, Xiao-Wei; Zhang, Bin; Fu, Xiong; Jane, Jay-Lin; Huang, Qiang

2017-11-01

This study aimed to understand effects of adding corn oil (CO) and soy protein (SP) to corn starch on the physicochemical properties and digestive rates of annealed starch complex and mechanisms of interactions between corn starch (CS), CO and SP. Binary and ternary blends were prepared using CS mixed with CO (10%, dsb) and/or SP (10%, dsb) and incubated in a water bath at 50°C for 14h. Results showed that more agglomerates of the granules were in the ternary blends. With the addition of CO and/or SP, the CS displayed a decreased pasting temperature, an increased peak viscosity and a decreased enthalpy change of amylose-lipid complex dissociation. The CO can reinforce but SP hinder the annealing phenomenon. Results also showed that CO decreased retrogradation of CS, whereas SP increased it. The digestibility studies showed that the addition of CO and SP decreased the content of rapidly digestible starch and increased the sum of slowly digestible starch and resistant starch contents. SP displayed more impact on the digestibility of the ternary blends than CO. The physical barrier of CO, and amylose-lipid complex and protein-starch matrix can provide resistance to starch digestion. Copyright © 2017. Published by Elsevier B.V.

Thermodiffusion, molecular diffusion and Soret coefficient of binary and ternary mixtures of n-hexane, n-dodecane and toluene.

PubMed

Alonso de Mezquia, David; Wang, Zilin; Lapeira, Estela; Klein, Michael; Wiegand, Simone; Mounir Bou-Ali, M

2014-11-01

In this study, the thermodiffusion, molecular diffusion, and Soret coefficients of 12 binary mixtures composed of toluene, n-hexane and n-dodecane in the whole range of concentrations at atmospheric pressure and temperatures of 298.15 K and 308.15 K have been determined. The experimental measurements have been carried out using the Thermogravitational Column, the Sliding Symmetric Tubes and the Thermal Diffusion Forced Rayleigh Scattering techniques. The results obtained using the different techniques show a maximum deviation of 9% for the thermodiffusion coefficient, 8% for the molecular diffusion coefficient and 2% for the Soret coefficient. For the first time we report a decrease of the thermodiffusion coefficient with increasing ratio of the thermal expansion coefficient and viscosity for a binary mixture of an organic ring compound with a short n-alkane. This observation is discussed in terms of interactions between the different components. Additionally, the thermogravitational technique has been used to measure the thermodiffusion coefficients of four ternary mixtures consisting of toluene, n-hexane and n-dodecane at 298.15 K. In order to complete the study, the values obtained for the molecular diffusion coefficient in binary mixtures, and the thermodiffusion coefficient of binary and ternary mixtures have been compared with recently derived correlations.

Structure-induced microalloying effect in multicomponent alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Gu -Qing; Yang, Liang; Wu, Shi -Yang

2016-04-28

In this study, the microalloying effect on glass-forming ability (GFA) has been investigated from the structural aspect, by performing synchrotron radiation x-ray diffraction and absorption measurements coupled with simulations in the NiNbZr ternary system. We propose a new parameter which counts the fraction of the fivefold symmetries in all clusters and find it is strongly associated with the GFA. In particular, this structural parameter has the highest value in a composition where the best GFA is achieved. The present work provides an in-depth understanding of microalloying-induced high GFAs in multicomponent alloys.

Assorted interactions of amino acids prevailing in aqueous vitamin C solutions probed by physicochemical and ab-initio contrivances

NASA Astrophysics Data System (ADS)

Das, Koyeli; Roy, Milan Chandra; Rajbanshi, Biplab; Roy, Mahendra Nath

2017-11-01

Qualitative and quantitative analysis of molecular interaction prevailing in tyrosine and tryptophan in aqueous solution of vitamin C have been probed by thermophysical properties. The apparent molar volume (ϕV), viscosity B-coefficient, molal refraction (RM) of tyrosine and tryptophan have been studied in aqueous vitamin C solutions at diverse temperatures via Masson equation which deduced solute-solvent and solute-solute interactions, respectively. Spectroscopic study along with physicochemical and computational techniques provides lots of interesting and highly significant insights of the model biological systems. The overall results established strong solute-solvent interactions between studied amino acids and vitamin C mixture in the ternary solutions.

The solubility and activity coefficient of oxygen in salt solutions and brines

NASA Astrophysics Data System (ADS)

Clegg, Simon L.; Brimblecombe, Peter

1990-12-01

Molal oxygen activity coefficients ( γO2) in aqueous salt solutions from 0-100°C have been calculated from O 2 solubility data and established Henry's law constants. Pitzer specific interaction model parameters λO2c, λO2a and ζO2ca have been determined for the following ions: H +, NH +4 Li +, Na +, Rb +, Cs +, Mg 2+, Ca 2+, Ba 2+, Al 3+, OH -, Cl -, Br -, I -, NO -3, SO 2-3, SO 2-4, HCO 3-, CO 32- and PO 3-4. Results confirm that the effect of individual ions on In ( γO2) is additive. Model calculations of γO2 in seawater agree with experimentally derived values at normal salinities to within 0.2% at 298 K and 0.65% at 273 K. Additional data for brines of seawater composition enable the model to be used to represent γO2 empirically to a salinity of 255 S%. The model has thus far only been parameterised from measurements for single salt solutions. Comparisons with experimental data for brines suggest that additional model parameters, obtained from ternary solution data, will be required for accurate representation of γO2 in mixed salt solutions above about 5 mol kg -1 total ion concentration.

Constructing Sheet-On-Sheet Structured Graphitic Carbon Nitride/Reduced Graphene Oxide/Layered MnO2 Ternary Nanocomposite with Outstanding Catalytic Properties on Thermal Decomposition of Ammonium Perchlorate

PubMed Central

Xu, Jianhua; Li, Dongnan; Chen, Yu; Tan, Linghua; Kou, Bo; Wan, Fushun; Jiang, Wei; Li, Fengsheng

2017-01-01

We unprecedentedly report that layered MnO2 nanosheets were in situ formed onto the surface of covalently bonded graphitic carbon nitride/reduced graphene oxide nanocomposite (g-C3N4/rGO), forming sheet-on-sheet structured two dimension (2D) graphitic carbon nitride/reduced graphene oxide/layered MnO2 ternary nanocomposite (g-C3N4/rGO/MnO2) with outstanding catalytic properties on thermal decomposition of ammonium perchlorate (AP). The covalently bonded g-C3N4/rGO was firstly prepared by the calcination of graphene oxide-guanidine hydrochloride precursor (GO-GndCl), following by its dispersion into the KMnO4 aqueous solution to construct the g-C3N4/rGO/MnO2 ternary nanocomposite. FT-IR, XRD, Raman as well as the XPS results clearly demonstrated the chemical interaction between g-C3N4, rGO and MnO2. TEM and element mapping indicated that layered g-C3N4/rGO was covered with thin MnO2 nanosheets. Furthermore, the obtained g-C3N4/rGO/MnO2 nanocomposite exhibited promising catalytic capacity on thermal decomposition of AP. Upon addition of 2 wt % g-C3N4/rGO/MnO2 ternary nanocomposite as catalyst, the thermal decomposition temperature of AP was largely decreased up by 142.5 °C, which was higher than that of pure g-C3N4, g-C3N4/rGO and MnO2, respectively, demonstrating the synergistic catalysis of the as-prepared nanocomposite. PMID:29244721

Structural Basis for Nucleotide Binding and Reaction Catalysis in Mevalonate Diphosphate Decarboxylase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barta, Michael L.; McWhorter, William J.; Miziorko, Henry M.

2012-09-17

Mevalonate diphosphate decarboxylase (MDD) catalyzes the final step of the mevalonate pathway, the Mg{sup 2+}-ATP dependent decarboxylation of mevalonate 5-diphosphate (MVAPP), producing isopentenyl diphosphate (IPP). Synthesis of IPP, an isoprenoid precursor molecule that is a critical intermediate in peptidoglycan and polyisoprenoid biosynthesis, is essential in Gram-positive bacteria (e.g., Staphylococcus, Streptococcus, and Enterococcus spp.), and thus the enzymes of the mevalonate pathway are ideal antimicrobial targets. MDD belongs to the GHMP superfamily of metabolite kinases that have been extensively studied for the past 50 years, yet the crystallization of GHMP kinase ternary complexes has proven to be difficult. To further ourmore » understanding of the catalytic mechanism of GHMP kinases with the purpose of developing broad spectrum antimicrobial agents that target the substrate and nucleotide binding sites, we report the crystal structures of wild-type and mutant (S192A and D283A) ternary complexes of Staphylococcus epidermidis MDD. Comparison of apo, MVAPP-bound, and ternary complex wild-type MDD provides structural information about the mode of substrate binding and the catalytic mechanism. Structural characterization of ternary complexes of catalytically deficient MDD S192A and D283A (k{sub cat} decreased 10{sup 3}- and 10{sup 5}-fold, respectively) provides insight into MDD function. The carboxylate side chain of invariant Asp{sup 283} functions as a catalytic base and is essential for the proper orientation of the MVAPP C3-hydroxyl group within the active site funnel. Several MDD amino acids within the conserved phosphate binding loop ('P-loop') provide key interactions, stabilizing the nucleotide triphosphoryl moiety. The crystal structures presented here provide a useful foundation for structure-based drug design.« less

Understanding the role of dynamics in the iron sulfur cluster molecular machine.

PubMed

di Maio, Danilo; Chandramouli, Balasubramanian; Yan, Robert; Brancato, Giuseppe; Pastore, Annalisa

2017-01-01

The bacterial proteins IscS, IscU and CyaY, the bacterial orthologue of frataxin, play an essential role in the biological machine that assembles the prosthetic FeS cluster groups on proteins. They form functionally binary and ternary complexes both in vivo and in vitro. Yet, the mechanism by which they work remains unclear. We carried out extensive molecular dynamics simulations to understand the nature of their interactions and the role of dynamics starting from the crystal structure of a IscS-IscU complex and the experimentally-based model of a ternary IscS-IscU-CyaY complex and used nuclear magnetic resonance to experimentally test the interface. We show that, while being firmly anchored to IscS, IscU has a pivotal motion around the interface. Our results also describe how the catalytic loop of IscS can flip conformation to allow FeS cluster assembly. This motion is hampered in the ternary complex explaining its inhibitory properties in cluster formation. We conclude that the observed 'fluid' IscS-IscU interface provides the binary complex with a functional adaptability exploited in partner recognition and unravels the molecular determinants of the reported inhibitory action of CyaY in the IscS-IscU-CyaY complex explained in terms of the hampering effect on specific IscU-IscS movements. Our study provides the first mechanistic basis to explain how the IscS-IscU complex selects its binding partners and supports the inhibitory role of CyaY in the ternary complex. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

Specific recognition of polyphenols by molecularly imprinted polymers based on a ternary deep eutectic solvent.

PubMed

Fu, Najing; Li, Liteng; Liu, Xiao; Fu, Nian; Zhang, Chenchen; Hu, Liandong; Li, Donghao; Tang, Baokun; Zhu, Tao

2017-12-29

Typically, a target compound is selected as a template for a molecularly imprinted polymer (MIP); however, some target compounds are not suitable as templates because of their poor solubility. Using the tailoring properties of a deep eutectic solvent (DES), the insoluble target compound caffeic acid was transformed into a ternary choline chloride-caffeic acid-ethylene glycol (ChCl-CA-EG) DES, which was then employed as a template to prepare MIPs. The ternary DES-based MIPs were characterized by Fourier transform infrared spectroscopy, elemental analysis, scanning electron microscopy, and atomic force microscopy. The effects of time, temperature, ionic strength, and pH on the recognition processes for four polyphenols (caffeic acid, protocatechuic acid, catechin, and epicatechin) by 13 ChCl-CA-EG ternary DES-based MIPs was investigated using high-performance liquid chromatography. The recognition specificity of the MIPs for CA was significantly better than that for the other polyphenols, and the MIPs exhibited obvious characteristics of chromatographic packing materials. In addition, the recognition processes mainly followed a second-order kinetics model and the Freundlich isotherm model, which together indicated that the MIPs mainly recognized the polyphenols by chemical interactions including ion exchange, electron exchange, and new bond formation. Furthermore, the specific recognition ability of the MIPs for polyphenols, which was better than those of C 18 , C 8 , or non-molecularly imprinted polymer adsorbents, was successfully applied to the recognition of polyphenols in a Radix asteris sample. The transformation of an insoluble target compound in a polymeric DES for MIP preparation and recognition is a novel and feasible strategy suitable for use in further MIP research developments. Copyright © 2017 Elsevier B.V. All rights reserved.

Modeling the interaction of binary and ternary mixtures of estradiol with bisphenol A and bisphenol A F in an in vitro estrogen mediated transcriptional activation assay (T47D-KBluc)

EPA Science Inventory

Exposure to xenoestrogens occurs against a backdrop to physiological levels of endogenous estrogens. Endogenous estrogen levels vary from low levels in early childhood to high levels during pregnancy and in young women. For example, children have circulating E2concentrations rang...

Critical review of carbon monoxide pressure measurements in the uranium carbon oxygen ternary system

NASA Astrophysics Data System (ADS)

Gossé, S.; Guéneau, C.; Chatillon, C.; Chatain, S.

2006-06-01

For high temperature reactors (HTR), the high level of fuel operating temperature in normal and accidental conditions requires to predict the possible chemical interactions between the fuel components. Among the concerns of the TRISO fuel particle thermomechanical behavior, it is necessary to better understand the carbon monoxide formation due to chemical interactions at the UO2 kernel and graphite buffer's interface. In a first step, the thermodynamic properties of the U-C-O system have to be assessed. The experimental data from literature on the equilibrium CO gas pressure measurements in the UO2-UC2-C ternary section of the U-C-O system are critically reviewed. Discrepancies between the different determinations can be explained - (i) by the different gaseous flow regimes in the experiments and - (ii) by the location of the measuring pressure gauge away from the reaction site. Experimental values are corrected - (i) from the gaseous flow type (molecular, transition or viscous) defined by the Knudsen number and - (ii) from the thermomolecular effect due to the temperature gradient inside the experimental vessels. Taking account of the selected and corrected values improves greatly the consistency of the original set of measurements.

NRAGE is involved in homologous recombination repair to resist the DNA-damaging chemotherapy and composes a ternary complex with RNF8-BARD1 to promote cell survival in squamous esophageal tumorigenesis.

PubMed

Yang, Q; Pan, Q; Li, C; Xu, Y; Wen, C; Sun, F

2016-08-01

NRAGE, a neurotrophin receptor-interacting melanoma antigen-encoding gene homolog, is significantly increased in the nucleus of radioresistant esophageal tumor cell lines and is highly upregulated to promote cell proliferation in esophageal carcinomas (ECs). However, whether the overexpressed NRAGE promotes cell growth by participating in DNA-damage response (DDR) is still unclear. Here we show that NRAGE is required for efficient double-strand breaks (DSBs) repair via homologous recombination repair (HRR) and downregulation of NRAGE greatly sensitizes EC cells to DNA-damaging agents both in vitro and in vivo. Moreover, NRAGE not only regulates the stability of DDR factors, RNF8 and BARD1, in a ubiquitin-proteolytic pathway, but also chaperons the interaction between BARD1 and RNF8 via their RING domains to form a novel ternary complex. Additionally, the expression of NRAGE is closely correlated with RNF8 and BARD1 in esophageal tumor tissues. In summary, our findings reveal a novel function of NRAGE that will help to guide personalized esophageal cancer treatments by targeting NRAGE to increase cell sensitivity to DNA-damaging therapeutics in the long run.

Determination and analysis of non-linear index profiles in electron-beam-deposited MgOAl2O3ZrO2 ternary composite thin-film optical coatings

NASA Astrophysics Data System (ADS)

Sahoo, N. K.; Thakur, S.; Senthilkumar, M.; Das, N. C.

2005-02-01

Thickness-dependent index non-linearity in thin films has been a thought provoking as well as intriguing topic in the field of optical coatings. The characterization and analysis of such inhomogeneous index profiles pose several degrees of challenges to thin-film researchers depending upon the availability of relevant experimental and process-monitoring-related information. In the present work, a variety of novel experimental non-linear index profiles have been observed in thin films of MgOAl2O3ZrO2 ternary composites in solid solution under various electron-beam deposition parameters. Analysis and derivation of these non-linear spectral index profiles have been carried out by an inverse-synthesis approach using a real-time optical monitoring signal and post-deposition transmittance and reflection spectra. Most of the non-linear index functions are observed to fit polynomial equations of order seven or eight very well. In this paper, the application of such a non-linear index function has also been demonstrated in designing electric-field-optimized high-damage-threshold multilayer coatings such as normal- and oblique-incidence edge filters and a broadband beam splitter for p-polarized light. Such designs can also advantageously maintain the microstructural stability of the multilayer structure due to the low stress factor of the non-linear ternary composite layers.

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport in Low Gravity

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Ramachandran, N.

2013-01-01

Crystals of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, will be grown by physical vapor transport in the Material Science Research Rack (MSRR) on International Space Station (ISS). The objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the crystals grown by vapor transport as results of buoyance-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions.

An approach to control tuning range and speed in 1D ternary photonic band gap material nano-layered optical filter structures electro-optically

NASA Astrophysics Data System (ADS)

Zia, Shahneel; Banerjee, Anirudh

2016-05-01

This paper demonstrates a way to control spectrum tuning capability in one-dimensional (1D) ternary photonic band gap (PBG) material nano-layered structures electro-optically. It is shown that not only tuning range, but also tuning speed of tunable optical filters based on 1D ternary PBG structures can be controlled Electro-optically. This approach finds application in tuning range enhancement of 1D Ternary PBG structures and compensating temperature sensitive transmission spectrum shift in 1D Ternary PBG structures.

An approach to control tuning range and speed in 1D ternary photonic band gap material nano-layered optical filter structures electro-optically

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zia, Shahneel, E-mail: shahneelzia@gmail.com; Banerjee, Anirudh, E-mail: abanerjee@amity.edu

2016-05-06

This paper demonstrates a way to control spectrum tuning capability in one-dimensional (1D) ternary photonic band gap (PBG) material nano-layered structures electro-optically. It is shown that not only tuning range, but also tuning speed of tunable optical filters based on 1D ternary PBG structures can be controlled Electro-optically. This approach finds application in tuning range enhancement of 1D Ternary PBG structures and compensating temperature sensitive transmission spectrum shift in 1D Ternary PBG structures.

Magnetism and structural chemistry of ternary borides RE2MB 6 ( RE = rare earth, M = Ru, Os)

NASA Astrophysics Data System (ADS)

Hiebl, K.; Rogl, P.; Nowotny, H.

1984-10-01

The magnetic behavior of the ternary borides RE2RuB 6 and RE2OsB 6 ( RE = Y, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) was studied in the temperature range 1.5 K < T < 1100 K. All compounds crystallize with the Y 2ReB 6-type structure and are characterized by direct RE- RE contacts and the formation of planar infinite two-dimensional rigid boron nets. The magnetic properties reveal a typical Van Vleck paramagnetism of free RE3+-ions at temperatures higher than 200 K with ferromagnetic interaction in the low-temperature range T < 55 K. The ferromagnetic ordering temperatures vary with the De Gennes factor. There is no indication for a magnetic contribution from the Ru(Os)-sublattice. Above 1.8 K none of the samples were found to be superconducting.

All possible tripartitions of {}(236) 236U isotope in collinear configuration

NASA Astrophysics Data System (ADS)

Santhosh, K. P.; Krishnan, Sreejith; Joseph, Jayesh George

2018-07-01

Using the recently proposed unified ternary fission model (UTFM), the tripartition of ^{236}U isotope was studied for all possible fragmentations, in which the interacting potential barrier is taken as the sum of the Coulomb and proximity potentials with fragments in collinear configuration. The highest yield is obtained for the fragmentation ^{48}Ca{+}^{58}Ti{+}^{130}Sn and next highest yield is found for ^{58}Cr{+}^{46}Ar{+}^{132}Sn, which stress the importance of doubly magic or near doubly magic nuclei in the tripartition of ^{236}U isotope. The formation of ^{68}Ni and ^{70}Ni as the edge fragments linking the doubly magic nucleus ^{132}Sn by the isotope of Si is in good agreement with experimental and theoretical studies, in the collinear cluster tripartition of ^{236}U isotope which reveals the reliability of our model (UTFM) in ternary fission.

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

PubMed

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.

pH-Specific structural speciation of the ternary V(V)-peroxido-betaine system: a chemical reactivity-structure correlation.

PubMed

Gabriel, C; Kioseoglou, E; Venetis, J; Psycharis, V; Raptopoulou, C P; Terzis, A; Voyiatzis, G; Bertmer, M; Mateescu, C; Salifoglou, A

2012-06-04

Vanadium involvement in cellular processes requires deep understanding of the nature and properties of its soluble and bioavailable forms arising in aqueous speciations of binary and ternary systems. In an effort to understand the ternary vanadium-H(2)O(2)-ligand interactions relevant to that metal ion's biological role, synthetic efforts were launched involving the physiological ligands betaine (Me(3)N(+)CH(2)CO(2)(-)) and H(2)O(2). In a pH-specific fashion, V(2)O(5), betaine, and H(2)O(2) reacted and afforded three new, unusual, and unique compounds, consistent with the molecular formulation K(2)[V(2)O(2)(O(2))(4){(CH(3))(3)NCH(2)CO(2))}]·H(2)O (1), (NH(4))(2)[V(2)O(2)(O(2))(4){(CH(3))(3)NCH(2)CO(2))}]·0.75H(2)O (2), and {Na(2)[V(2)O(2)(O(2))(4){(CH(3))(3)NCH(2)CO(2))}(2)]}(n)·4nH(2)O (3). All complexes 1-3 were characterized by elemental analysis; UV/visible, FT-IR, Raman, and NMR spectroscopy in solution and the solid state; cyclic voltammetry; TGA-DTG; and X-ray crystallography. The structures of 1 and 2 reveal the presence of unusual ternary dinuclear vanadium-tetraperoxido-betaine complexes containing [(V(V)═O)(O(2))(2)] units interacting through long V-O bonds. The two V(V) ions are bridged through the oxygen terminal of one of the peroxide groups bound to the vanadium centers. The betaine ligand binds only one of the two V(V) ions. In the case of the third complex 3, the two vanadium centers are not immediate neighbors, with Na(+) ions (a) acting as efficient oxygen anchors and through Na-O bonds holding the two vanadium ions in place and (b) providing for oxygen-containing ligand binding leading to a polymeric lattice. In 1 and 3, interesting 2D (honeycomb) and 1D (zigzag chains) topologies of potassium nine-coordinate polyhedra (1) and sodium octahedra (3), respectively, form. The collective physicochemical properties of the three ternary species 1-3 project the chemical role of the low molecular mass biosubstrate betaine in binding V(V)-diperoxido units, thereby stabilizing a dinuclear V(V)-tetraperoxido dianion. Structural comparisons of the anions in 1-3 with other known dinuclear V(V)-tetraperoxido binary anionic species provide insight into the chemical reactivity of V(V)-diperoxido systems and their potential link to cellular events such as insulin mimesis and anitumorigenicity modulated by the presence of betaine.

Radiation Resistance of the U(Al, Si)3 Alloy: Ion-Induced Disordering

PubMed Central

Yaniv, Gili; Horak, Pavel; Vacik, Jiri; Mykytenko, Natalia; Rafailov, Gennady; Dahan, Itzchak; Fuks, David; Kiv, Arik

2018-01-01

During the exploitation of nuclear reactors, various U-Al based ternary intermetallides are formed in the fuel-cladding interaction layer. Structure and physical properties of these intermetallides determine the radiation resistance of cladding and, ultimately, the reliability and lifetime of the nuclear reactor. In current research, U(Al, Si)3 composition was studied as a potential constituent of an interaction layer. Phase content of the alloy of an interest was ordered U(Al, Si)3, structure of which was reported earlier, and pure Al (constituting less than 20 vol % of the alloy). This alloy was investigated prior and after the irradiation performed by Ar ions at 30 keV. The irradiation was performed on the transmission electron microscopy (TEM, JEOL, Japan) samples, characterized before and after the irradiation process. Irradiation induced disorder accompanied by stress relief. Furthermore, it was found that there is a dose threshold for disordering of the crystalline matter in the irradiated region. Irradiation at doses equal or higher than this threshold resulted in almost solely disordered phase. Using the program “Stopping and Range of Ions in Matter” (SRIM), the parameters of penetration of Ar ions into the irradiated samples were estimated. Based on these estimations, the dose threshold for ion-induced disordering of the studied material was assessed. PMID:29393870

Enhanced vibronic interaction caused by local lattice symmetry lowering in the (Fe, Mg)As2 ternary system

NASA Astrophysics Data System (ADS)

Pishtshev, A.; Rubin, P.

2018-04-01

By means of periodic density functional theory (DFT) electronic structure calculations, we investigate iron-site doping effects in a structural model of bulk FeAs2. Simulations performed within the projector augmented-wave method-Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) functional scheme reveal that the impacts of the two stoichiometric substitutions Fe → Mg and Fe → Ni are radically different with respect to the structural and electronic behavior of the dopants. In particular, unlike the Ni dopant, the Mg dopant incorporated in FeAs2 occupies a noncentral equilibrium position characterized by an off-center displacement from the reference higher-symmetry position. Analysis of the respective electron and vibrational factors allows us to explain this result in terms of the local pseudo Jahn-Teller effect (pJTE). On the basis of DFT calculations, we deduce which electron orbitals and lattice vibrational modes are appropriate for promoting the local instability at the origin of the pJTE. Quantitative evaluations of the pJTE parameters performed within the polyatomic formalism of an effective tight-binding model show that it is just the enhanced vibronic interaction in the Mg-[FeAs6] cluster that is responsible for the local lattice symmetry breaking.

Radiation Resistance of the U(Al, Si)₃ Alloy: Ion-Induced Disordering.

PubMed

Meshi, Louisa; Yaniv, Gili; Horak, Pavel; Vacik, Jiri; Mykytenko, Natalia; Rafailov, Gennady; Dahan, Itzchak; Fuks, David; Kiv, Arik

2018-02-02

During the exploitation of nuclear reactors, various U-Al based ternary intermetallides are formed in the fuel-cladding interaction layer. Structure and physical properties of these intermetallides determine the radiation resistance of cladding and, ultimately, the reliability and lifetime of the nuclear reactor. In current research, U(Al, Si)₃ composition was studied as a potential constituent of an interaction layer. Phase content of the alloy of an interest was ordered U(Al, Si)₃, structure of which was reported earlier, and pure Al (constituting less than 20 vol % of the alloy). This alloy was investigated prior and after the irradiation performed by Ar ions at 30 keV. The irradiation was performed on the transmission electron microscopy (TEM, JEOL, Japan) samples, characterized before and after the irradiation process. Irradiation induced disorder accompanied by stress relief. Furthermore, it was found that there is a dose threshold for disordering of the crystalline matter in the irradiated region. Irradiation at doses equal or higher than this threshold resulted in almost solely disordered phase. Using the program "Stopping and Range of Ions in Matter" (SRIM), the parameters of penetration of Ar ions into the irradiated samples were estimated. Based on these estimations, the dose threshold for ion-induced disordering of the studied material was assessed.

Thermodynamic assessment of Ag–Cu–In

DOE PAGES

Muzzillo, Christopher P.; Anderson, Tim

2018-01-16

The Ag-Cu-In thermodynamic material system is of interest for brazing alloys and chalcopyrite thin-film photovoltaics. To advance these applications, Ag-Cu-In was assessed and a Calphad model was developed. Binary Ag-Cu and Cu-In parameters were taken from previous assessments, while Ag-In was re-assessed. Structure-based models were employed for ..beta..-bcc(A2)-Ag 3In, ..gamma..-Ag 9In 4, and AgIn 2 to obtain good fit to enthalpy, phase boundary, and invariant reaction data for Ag-In. Ternary Ag-Cu-In parameters were optimized to achieve excellent fit to activity, enthalpy, and extensive phase equilibrium data. Relative to the previous Ag-Cu-In assessment, fit was improved while fewer parameters were used.

Thermodynamic assessment of Ag–Cu–In

DOE Office of Scientific and Technical Information (OSTI.GOV)

Muzzillo, Christopher P.; Anderson, Tim

The Ag-Cu-In thermodynamic material system is of interest for brazing alloys and chalcopyrite thin-film photovoltaics. To advance these applications, Ag-Cu-In was assessed and a Calphad model was developed. Binary Ag-Cu and Cu-In parameters were taken from previous assessments, while Ag-In was re-assessed. Structure-based models were employed for ..beta..-bcc(A2)-Ag 3In, ..gamma..-Ag 9In 4, and AgIn 2 to obtain good fit to enthalpy, phase boundary, and invariant reaction data for Ag-In. Ternary Ag-Cu-In parameters were optimized to achieve excellent fit to activity, enthalpy, and extensive phase equilibrium data. Relative to the previous Ag-Cu-In assessment, fit was improved while fewer parameters were used.

Homomorphisms in C*-ternary algebras and JB*-triples

NASA Astrophysics Data System (ADS)

Park, Choonkil; Rassias, Themistocles M.

2008-01-01

In this paper, we investigate homomorphisms between C*-ternary algebras and derivations on C*-ternary algebras, and homomorphisms between JB*-triples and derivations on JB*-triples, associated with the following Apollonius type additive functional equation

Cooperativity effect involving drug-DNA/RNA intermolecular interaction: A B3LYP-D3 and MP2 theoretical investigation on ketoprofen⋯cytosine⋯H2O system.

PubMed

Zhen, Jun-Ping; Wei, Xiao-Chun; Shi, Wen-Jing; Huang, Zhu-Yuan; Jin, Bo; Zhou, Yu-Kun

2017-11-14

In order to examine the origin of the drug action and design new DNA/RNA-targeted drugs, the cooperativity effect involving drug-DNA/RNA intermolecular interaction in ketoprofen⋯cytosine⋯H 2 O ternary system were investigated by the B3LYP, B3LYP-D3, and MP2 methods with the 6-311++G(2d,p) basis set. The thermodynamic cooperativity was also evaluated at 310.15 K. The N-H⋯O, O-H⋯O, O-H⋯N, C-H⋯N, and C-H⋯O H bonds coexist in ternary complexes. The intermolecular interactions obtained by B3LYP-D3 are close to those calculated by MP2. The steric effects and van der Waals interactions have little influence on the cooperativity effects. The anti-cooperativity effect in ket⋯cyt⋯H 2 O is far more notable than the cooperativity effect, and the stability of the cyclic structure with anti-cooperativity effect is higher than that of the linear structure with cooperativity effect, as is confirmed by the AIM (atoms in molecules) and RDG (reduced density gradient) analysis. Thus, it can be inferred that, in the presence of H 2 O, the anti-cooperativity effect plays a dominant role in the drug-DNA/RNA interaction, and the nature of the hydration in the binding of drugs to DNA/RNA bases is the H-bonding anti-cooperativity effect. Furthermore, the drug always links simultaneously with DNA/RNA base and H 2 O, and only in this way can the biological activity of drugs play a role. In most cases, the enthalpy change is the major factor driving the cooperativity, as is different from most of biomacromolecule complexes.

Modeling the interaction of binary and ternary mixtures of estradiol and bisphenol A or its analogues in an in vitro estrogen mediated transcriptional activation assay (T47D-KBlue).

EPA Science Inventory

Bisphenol A is a ubiquitous monomer used to manufacture polycarbonate plastics. Exposure ofhuman and wildlife populations to bisphenol A and its analogs is widespread and well documented. Bisphenol A is hypothesized to be estrogenic in both in vivo and in vitro studies and has be...

Novel Colloidal Microstructures of β-Escin and the Liposomal Components Cholesterol and DPPC.

PubMed

de Groot, Carolin; Müsken, Mathias; Müller-Goymann, Christel C

2018-05-24

The discovery of immunostimulating complex formation by the saponin Quil A from the plant Quillaja saponaria with cholesterol and a phospholipid opened up new avenues for the development of drug delivery systems for vaccine application with additional adjuvant properties. In this study, β -escin, a monodesmosidic triterpene saponin from horse chestnut, was investigated in terms of its interaction with liposomal components (cholesterol, dipalmitoylphosphatidylcholine) by Langmuir film balance studies and with regard to particle formation visualized by transmission electron microscopy. A strong interaction of β -escin with cholesterol was observed by Langmuir isotherms due to the intercalation of the saponin into the monolayer, whereas no interaction occurred with dipalmitoylphosphatidylcholine. Transmission electron microscopy studies also confirmed the strong interaction of β -escin with cholesterol. In aqueous pseudo-ternary systems ( β -escin, dipalmitoylphosphatidylcholine, cholesterol) and in pseudo-binary systems ( β -escin, cholesterol), new colloidal structures built up from ring-like and worm-like subunits were observed with a size of about 100 - 200 nm. These colloidal structures are formed in pseudo-binary systems by aggregation of the subunits, whereas in pseudo-ternary systems, they are formed among others by attacking the liposomal membrane. The rehydration of the liposomal dispersions in NANOpure water or Tris buffer pH 7.4 (140 mM) resulted in the same particle formation. In contrast, the sequence of the dispersions' production process affected the particle formation. Unless adding the saponin to the other components from the beginning, just a liposomal dispersion was formed without any colloidal aggregates of the subunits mentioned above. Georg Thieme Verlag KG Stuttgart · New York.

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

PubMed

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.

Electrocatalyst for alcohol oxidation at fuel cell anodes

DOEpatents

Adzic, Radoslav [East Setauket, NY; Kowal, Andrzej [Cracow, PL

2011-11-02

In some embodiments a ternary electrocatalyst is provided. The electrocatalyst can be used in an anode for oxidizing alcohol in a fuel cell. In some embodiments, the ternary electrocatalyst may include a noble metal particle having a surface decorated with clusters of SnO.sub.2 and Rh. The noble metal particles may include platinum, palladium, ruthenium, iridium, gold, and combinations thereof. In some embodiments, the ternary electrocatalyst includes SnO.sub.2 particles having a surface decorated with clusters of a noble metal and Rh. Some ternary electrocatalysts include noble metal particles with clusters of SnO.sub.2 and Rh at their surfaces. In some embodiments the electrocatalyst particle cores are nanoparticles. Some embodiments of the invention provide a fuel cell including an anode incorporating the ternary electrocatalyst. In some aspects a method of using ternary electrocatalysts of Pt, Rh, and SnO.sub.2 to oxidize an alcohol in a fuel cell is described.

Thermochemical analysis of intermolecular interactions between N-acetylglycine and polyols in aqueous solutions

NASA Astrophysics Data System (ADS)

Mezhevoi, I. N.; Badelin, V. G.

2017-05-01

The integral enthalpies of dissolution Δsol H m for N-acetylglycine in aqueous solutions of glycerol, ethylene glycol and 1,2-propylene glycol are measured via solution calorimetry. The standard enthalpies of dissolution (Δsol H 0) and transfer (Δtr H 0) for N-acetylglycine from water to aqueous solutions of polyhydric alcohols are calculated from experimental data. Positive values of enthalpy coefficients of pair interactions h xy for amino acids and polyol molecules are calculated using the McMillan-Mayer theory. The results are discussed using an approach for evaluating different types of interactions in ternary systems and the effect the structural features of interacting biomolecules have on the thermochemical characteristics of N-acetylglycine dissolution.

Interdiffusion behaviors in doped molybdenum uranium and aluminum or aluminum silicon dispersion fuels: Effects of the microstructure

NASA Astrophysics Data System (ADS)

Allenou, J.; Tougait, O.; Pasturel, M.; Iltis, X.; Charollais, F.; Anselmet, M. C.; Lemoine, P.

2011-09-01

Si addition to Al is considered as a promising route to reduce (U,Mo)-Al interaction kinetics, due to its accumulation in the interaction layer, yielding the formation of silicide phases. The (U,Mo) alloy microstructure, and especially its homogenization state, could play a role on this accumulation process. The addition of a third element in γ(U,Mo) could also influence diffusion mechanisms of Al and Si. These two parameters were studied by means of diffusion couple experiments by joining γU based alloys with Al and (Al,Si) alloy. Chemical elements X added into γ(U,Mo) were thoroughly chosen on the following criteria: (i) the potential solubility of the alloying element into the γ(U,Mo) matrix, (ii) its capability to form the ternary aluminides based on the CeCr 2Al 20 and Ho 6Mo 4Al 43 - types, and (iii) the feasibility to control the microstructure of the alloys. On this basis, a test matrix is defined. It concerns γ(U80,Mo15,X5) alloys (in at.%) with X = Y, Cu, Zr, Ti or Cr. These alloys were homogenized and coupled with Al or (Al,Si) alloy. Results evidenced, first, the importance of the state of homogenization of the γ(U,Mo) binary alloy on interaction processes with (Al,Si) alloy, and the benefit on the diffusion of Si through the interaction layer, as observed on the elementary concentration profiles, when the third element X has some solubility into γ(U,Mo) alloy.

Synthesis and Mechanical Characterization of Binary and Ternary Intermetallic Alloys Based on Fe-Ti-Al by Resonant Ultrasound Vibrational Methods.

PubMed

Chanbi, Daoud; Ogam, Erick; Amara, Sif Eddine; Fellah, Z E A

2018-05-07

Precise but simple experimental and inverse methods allowing the recovery of mechanical material parameters are necessary for the exploration of materials with novel crystallographic structures and elastic properties, particularly for new materials and those existing only in theory. The alloys studied herein are of new atomic compositions. This paper reports an experimental study involving the synthesis and development of methods for the determination of the elastic properties of binary (Fe-Al, Fe-Ti and Ti-Al) and ternary (Fe-Ti-Al) intermetallic alloys with different concentrations of their individual constituents. The alloys studied were synthesized from high purity metals using an arc furnace with argon flow to ensure their uniformity and homogeneity. Precise but simple methods for the recovery of the elastic constants of the isotropic metals from resonant ultrasound vibration data were developed. These methods allowed the fine analysis of the relationships between the atomic concentration of a given constituent and the Young’s modulus or alloy density.

GW quasiparticle energy study of ternary tetradymite Bi2Te2Se and Bi2Te2S thin films

NASA Astrophysics Data System (ADS)

Shuaibu, Alhassan; Rahman, Md. Mahmudur; Zainuddin, Hishamuddin; Talib, Zainal Abidin; Muhida, Rifki

2015-04-01

In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi2Te2Se and Bi2Te2S using first-principles calculation within the G0W0 methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters and to the semi core d electrons in both of the compounds. For each case, we have calculated the many-body corrections within a one-shot GW method of the compounds. Our results have shown that for Bi2Te2Se the GW corrections increase the band gap to almost 10%, and for specific atomic positions, the band structure shows a close value to the experimental one. For Bi2Te2S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed.

One-dimensional dielectric bi-periodic photonic structures based on ternary photonic crystals

NASA Astrophysics Data System (ADS)

Dadoenkova, Nataliya N.; Dadoenkova, Yuliya S.; Panyaev, Ivan S.; Sannikov, Dmitry G.; Lyubchanskii, Igor L.

2018-01-01

We investigate the transmittivity spectra, fields, and energy distribution of the electromagnetic eigenwaves propagating in a one-dimensional (1D) dielectric photonic crystal [(TiO2/SiO2)NAl2O3]M with two periods formed by unit cells TiO2/SiO2 and (TiO2/SiO2)NAl2O3. Spectra of TE- and TM-modes depend on the geometric parameters of the structure and undergo modifications with the change in the period numbers, layer thicknesses, and incidence angle. Special attention is paid to the applicability of the hybrid effective medium approximation comprising the long-wave approximation and two-dimensional (2 × 2) transfer matrix method. We demonstrate spectral peculiarities of the bi-periodic structure and also show the differences between the band gap spectra of the bi-periodic and ternary 1D dielectric photonic crystals. The presented photonic crystal structure can find its applications in optoelectronics and nanophotonics areas as omnidirectional reflectors, optical ultra-narrow bandpass filters, and antireflection coatings.

Experimental Investigation of the 1073 K (800 °C) Isothermal Section of the Al-V-Zr Ternary System

NASA Astrophysics Data System (ADS)

Zhu, Yude; Ouyang, Xuemei; Yin, Fucheng; Zhao, Manxiu; Lou, Jia

2018-03-01

This work is focused on an experimental investigation of the phase equilibria of the Al-V-Zr system at 1073 K (800 °C). The phase equilibria were analyzed using scanning electron microscopy (SEM) coupled with energy-dispersive spectrometry and X-ray diffraction. The results confirmed the presence of twelve three-phase regions and one ternary compound, Τ, which contains 10.0 to 16.5 at. pct Zr, 52.8 to 55.2 at. pct Al, and 29.3 to 36.3 at. pct V. The T phase can be in equilibrium with Al8V5, Al3Zr, Al2Zr, and α-V. The T phase belongs to the tetragonal crystal system with confirmed lattice parameters of a = 0.658531 nm and c = 0.517334 nm. The Al2Zr phase region is extraordinarily large and can be in equilibrium with all the compounds in the Al-Zr and V-Zr systems, with the exception of the AlZr phase.

Aspects of the "Design Space" in high pressure liquid chromatography method development.

PubMed

Molnár, I; Rieger, H-J; Monks, K E

2010-05-07

The present paper describes a multifactorial optimization of 4 critical HPLC method parameters, i.e. gradient time (t(G)), temperature (T), pH and ternary composition (B(1):B(2)) based on 36 experiments. The effect of these experimental variables on critical resolution and selectivity was carried out in such a way as to systematically vary all four factors simultaneously. The basic element is a gradient time-temperature (t(G)-T) plane, which is repeated at three different pH's of the eluent A and at three different ternary compositions of eluent B between methanol and acetonitrile. The so-defined volume enables the investigation of the critical resolution for a part of the Design Space of a given sample. Further improvement of the analysis time, with conservation of the previously optimized selectivity, was possible by reducing the gradient time and increasing the flow rate. Multidimensional robust regions were successfully defined and graphically depicted. Copyright (c) 2010 Elsevier B.V. All rights reserved.

Filtering properties of Thue-Morse nano-photonic crystals containing high-temperature superconductor

NASA Astrophysics Data System (ADS)

Talebzadeh, Robabeh; Bavaghar, Mehrdad

2018-05-01

In this paper, we introduced new design of quasi-periodic layered structures by choosing order two of ternary Thue-Morse structure. We considered Superconductor-dielectric photonic crystal with mirror symmetric as (ABSSAB)N(BASSBA)N composed of two kinds of nano-scale dielectric layers (A and B) and high-temperature superconductor layers where N is the number of period. This structure is assumed to be the free space. By using the transfer matrix method and the two fluid model, we theoretically study the transmission spectrum of ternary Thue-Morse superconducting photonic crystals with mirror symmetry and introduce this structure as a narrow optical filter. We showed that transmission peak so-called defect mode appears itself inside the transmission spectrum of suggested structure as same as defective layered structure. Also, we analyzed the influence of various related parameters such as the operating temperature of superconductor layer on position of defect mode. The redshift of defect mode with increasing the operating temperature was observed.

Epitaxial growth and physical properties of ternary nitride thin films by polymer-assisted deposition

NASA Astrophysics Data System (ADS)

Enriquez, Erik; Zhang, Yingying; Chen, Aiping; Bi, Zhenxing; Wang, Yongqiang; Fu, Engang; Harrell, Zachary; Lü, Xujie; Dowden, Paul; Wang, Haiyan; Chen, Chonglin; Jia, Quanxi

2016-08-01

Epitaxial layered ternary metal-nitride FeMoN2, (Fe0.33Mo0.67)MoN2, CoMoN2, and FeWN2 thin films have been grown on c-plane sapphire substrates by polymer-assisted deposition. The ABN2 layer sits on top of the oxygen sublattices of the substrate with three possible matching configurations due to the significantly reduced lattice mismatch. The doping composition and elements affect not only the out-of-plane lattice parameters but also the temperature-dependent electrical properties. These films have resistivity in the range of 0.1-1 mΩ.cm, showing tunable metallic or semiconducting behaviors by adjusting the composition. A modified parallel connection channel model has been used to analyze the grain boundary and Coulomb blockade effect on the electrical properties. The growth of the high crystallinity layered epitaxial thin films provides an avenue to study the composition-structure-property relationship in ABN2 materials through A and B-site substitution.

Synthesis and Mechanical Characterization of Binary and Ternary Intermetallic Alloys Based on Fe-Ti-Al by Resonant Ultrasound Vibrational Methods

PubMed Central

Chanbi, Daoud; Amara, Sif Eddine; Fellah, Z. E. A.

2018-01-01

Precise but simple experimental and inverse methods allowing the recovery of mechanical material parameters are necessary for the exploration of materials with novel crystallographic structures and elastic properties, particularly for new materials and those existing only in theory. The alloys studied herein are of new atomic compositions. This paper reports an experimental study involving the synthesis and development of methods for the determination of the elastic properties of binary (Fe-Al, Fe-Ti and Ti-Al) and ternary (Fe-Ti-Al) intermetallic alloys with different concentrations of their individual constituents. The alloys studied were synthesized from high purity metals using an arc furnace with argon flow to ensure their uniformity and homogeneity. Precise but simple methods for the recovery of the elastic constants of the isotropic metals from resonant ultrasound vibration data were developed. These methods allowed the fine analysis of the relationships between the atomic concentration of a given constituent and the Young’s modulus or alloy density. PMID:29735946

Role of Molecular Interactions for Synergistic Precipitation Inhibition of Poorly Soluble Drug in Supersaturated Drug-Polymer-Polymer Ternary Solution.

PubMed

Prasad, Dev; Chauhan, Harsh; Atef, Eman

2016-03-07

We are reporting a synergistic effect of combined Eudragit E100 and PVP K90 in precipitation inhibition of indomethacin (IND) in solutions at low polymer concentration, a phenomenon that has significant implications on the usefulness of developing novel ternary solid dispersion of poorly soluble drugs. The IND supersaturation was created by cosolvent technique, and the precipitation studies were performed in the absence and the presence of individual and combined PVP K90 and Eudragit E100. The studies were also done with PEG 8000 as a noninteracting control polymer. A continuous UV recording of the IND absorption was used to observe changes in the drug concentration over time. The polymorphic form and morphology of precipitated IND were characterized by Raman spectroscopy and scanning electron microscopy. The change in the chemical shift in solution (1)H NMR was used as novel approach to probe IND-polymer interactions. Molecular modeling was used for calculating binding energy between IND-polymer as another indication of IND-polymer interaction. Spontaneous IND precipitation was observed in the absence of polymers. Eudragit E100 showed significant inhibitory effect on nuclei formation due to stronger interaction as reflected in higher binding energy and greater change in chemical shift by NMR. PVP K90 led to significant crystal growth inhibition due to adsorption on growing IND crystals as confirmed by modified crystal habit of precipitate in the presence of PVP K90. Combination of polymers resulted in a synergistic precipitation inhibition and extended supersaturation. The NMR confirmed interaction between IND-Eudragit E100 and IND-PVP K90 in solution. The combination of polymers showed similar peak shift albeit using lower polymer concentration indicating stronger interactions. The results established the significant synergistic precipitation inhibition effect upon combining Eudragit E100 and PVP K90 due to drug-polymer interaction.

Metal biosorption equilibria in a ternary system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chong, K.H.; Volesky, B.

Equilibrium metal uptake performance of a biosorbent prepared from Ascophyllum nodosum seaweed biomass was studied using aqueous solutions containing copper, cadmium, and zinc ions in binary and ternary mixtures. Triangular equilibrium diagrams can graphically represent all the ternary equilibrium sorption data. Application of the multicomponent Langmuir model to describe the three-metal system revealed its nonideal characteristics, whereby the value of apparent dissociation constants for the respective metals differed for each system. This restricted the prediction of the ternary equilibria from the binary systems. However, some predictions of the ternary system behavior from the model were consistent with experimental data andmore » with conclusions postulated from the three possible binary subsystems.« less

High-field superconductivity in the Nb-Ti-Zr ternary system

NASA Astrophysics Data System (ADS)

Ralls, K. M.; Rose, R. M.; Wulff, J.

1980-06-01

Resistive critical current densities, critical fields, and normal-state electrical resistivities were obtained at 4.2 °K for 55 alloys in the Nb-Ti-Zr ternary alloy system, excepting Ti-Zr binary compositions. The resistive critical field as a function of ternary composition has a saddle point between the Nb-Ti and Nb-Zr binaries, so that ternary alloying in this system is not expected to result in higher critical fields than the binary alloys.

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

PubMed

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.

Integration of growth factor signals at the c-fos serum response element.

PubMed

Price, M A; Hill, C; Treisman, R

1996-04-29

A transcription factor ternary complex composed of serum response factor (SRF) and a second factor, ternary complex factor (TCF), mediates the response of the c-fos Serum Response Element to growth factors and mitogens. In NIH3T3 fibroblasts, TCF binding is required for transcriptional activation by the SRE in response to activation of the Ras-Raf-ERK pathway. We compared the properties of three members of the TCF family, Elk-1, SAP-1 and SAP-2 (ERP/NET). Although all the proteins contain sequences required for ternary complex formation with SRF, only Elk-1 and SAP-1 appear to interact with the c-fos SRE efficiently in vivo. Each TCF contains a C-terminal activation domain capable of transcriptional activation in response to activation of the Ras-Raf-ERK pathway, and this is dependent on the integrity of S/T-P motifs conserved between all the TCF family members. In contrast, activation of the SRE by whole serum and the mitogenic phospholipid LPA requires SRF binding alone. Constitutively activated members of the Rho subfamily of Ras-like GTPases are also capable of inducing activation of the SRE in the absence of TCF; unlike activated Ras itself, these proteins do not activate the TCFs in NIH3T3 cells. At the SRE, SRF- and TCF-linked signalling pathways act synergistically to potentiate transcription.

Effects of Al addition on atomic structure of Cu-Zr metallic glass

NASA Astrophysics Data System (ADS)

Li, Feng; Zhang, Huajian; Liu, Xiongjun; Dong, Yuecheng; Yu, Chunyan; Lu, Zhaoping

2018-02-01

The atomic structures of Cu52Zr48 and Cu45Zr48Al7 metallic glasses (MGs) have been studied by molecular dynamic simulations. The results reveal that the molar volume of the Cu45Zr48Al7 MG is smaller than that of the Cu52Zr48 MG, although the size of the Al atom is larger than that of the Cu atom, implying an enhanced atomic packing density achieved by introducing Al into the ternary MG. Bond shortening in unlike atomic pairs Zr-Al and Cu-Al is observed in the Cu45Zr48Al7 MG, which is attributed to strong interactions between Al and (Zr, Cu) atoms. Meanwhile, the atomic packing efficiency is enhanced by the minor addition of Al. Compared with the Cu52Zr48 binary MG, the potential energy of the ternary MG decreases and the glass transition temperature increases. Structural analyses indicate that more Cu- and Al-centered full icosahedral clusters emerge in the Cu45Zr48Al7 MG as some Cu atoms are substituted by Al. Furthermore, the addition of Al leads to more icosahedral medium-range orders in the ternary MG. The increase of full icosahedral clusters and the enhancement of the packing density are responsible for the improved glass-forming ability of Cu45Zr48Al7.

Ternary Bismuthide SrPtBi 2: Computation and Experiment in Synergism to Explore Solid-State Materials

DOE PAGES

Gui, Xin; Zhao, Xin; Sobczak, Zuzanna; ...

2018-02-14

A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr–Pt–Bi system. Because Pt–Bi is considered as a new critical charge-transfer pair for superconductivity, it inspired us to investigate the Sr–Pt–Bi system. With a thorough calculation of all the known stable/metastable compounds in the Sr–Pt–Bi system and crystal structure predictions, the thermodynamic stability of hypothetical stoichiometry, SrPtBi2, is determined. Following the high-temperature synthesis and crystallographic analysis, the first ternary bismuthide in Sr–Pt–Bi, SrPtBi2 was prepared, and the stoichiometry was confirmed experimentally. SrPtBi 2 crystallizes in the space group Pnma (S.G. 62,more » Pearson Symbol oP48), which matches well with theoretical prediction using an adaptive genetic algorithm. Using first-principles calculations, we demonstrate that the orthorhombic structure has lower formation energies than other 112 structure types, such as tetragonal BaMnBi 2 (CuSmP 2) and LaAuBi 2 (CuHfSi 2) structure types. The bonding analysis indicates that the Pt–Bi interactions play a critical role in structural stability. The physical property measurements show the metallic properties at the low temperature, which agrees with the electronic structure assessment.« less

Interactions of calcium and fulvic acid at the goethite-water interface

NASA Astrophysics Data System (ADS)

Weng, Li Ping; Koopal, Luuk K.; Hiemstra, Tjisse; Meeussen, Johannes C. L.; Van Riemsdijk, Willem H.

2005-01-01

Interactions of calcium and fulvic acid (Strichen ) with the surface of goethite were studied with batch and titration experiments. The mutual influence of the interactions on the adsorption of fulvic acid, calcium ions and protons were examined. Adsorption of the fulvic acid to goethite decreased with increase in pH (pH range 3-11). Addition of Ca (1.0 mM) at intermediate and high pH significantly enhanced the adsorption of fulvic acid. Compared to the adsorption to pure goethite, the presence of fulvic acid enhanced the adsorption of Ca significantly. In comparison to the simple linear sum of Ca bound to fulvic acid and goethite, the interactions between goethite and fulvic acid led to a reduced adsorption of Ca at low pH and an enhanced adsorption at high pH. With the adsorption of fulvic acid, protons were released at low pH and coadsorbed at high pH. When Ca was added, fewer protons were released at low pH and fewer coadsorbed at high pH. The experimental results can be adequately described using a surface complexation model, the Ligand and Charge Distribution (LCD) model, in which the CD-MUSIC model for ion adsorption to mineral oxides and the NICA model for ion binding to humics are integrated. In the model calculations, adequate descriptions of the ternary system data (Ca-fulvic acid-goethite) were obtained with parameters derived from three binary systems (fulvic acid-goethite, Ca-goethite and Ca-fulvic acid) without further adjustment. The model calculations suggest that the interactions between Ca and fulvic acid at the surface of goethite are mainly due to the electrostatic effects.

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

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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.

Ternary and Quaternary Composition Diagrams: An Overview of the Subject.

ERIC Educational Resources Information Center

MacCarthy, Patrick

1983-01-01

Reviews graphical methods for representing ternary and quaternary systems, focusing on use of triangular composition diagrams. Examines some of the relevant geometry of triangles in general, showing that right isosceles triangles possess some very advantageous features for representing ternary systems. (JN)

Pb-free Sn-Ag-Cu ternary eutectic solder

DOEpatents

Anderson, Iver E.; Yost, Frederick G.; Smith, John F.; Miller, Chad M.; Terpstra, Robert L.

1996-06-18

A Pb-free solder includes a ternary eutectic composition consisting essentially of about 93.6 weight % Sn-about 4.7 weight % Ag-about 1.7 weight % Cu having a eutectic melting temperature of about 217.degree. C. and variants of the ternary composition wherein the relative concentrations of Sn, Ag, and Cu deviate from the ternary eutectic composition to provide a controlled melting temperature range (liquid-solid "mushy" zone) relative to the eutectic melting temperature (e.g. up to 15.degree. C. above the eutectic melting temperature).

Pb-free Sn-Ag-Cu ternary eutectic solder

DOEpatents

Anderson, I.E.; Yost, F.G.; Smith, J.F.; Miller, C.M.; Terpstra, R.L.

1996-06-18

A Pb-free solder includes a ternary eutectic composition consisting essentially of about 93.6 weight % Sn-about 4.7 weight % Ag-about 1.7 weight % Cu having a eutectic melting temperature of about 217 C and variants of the ternary composition wherein the relative concentrations of Sn, Ag, and Cu deviate from the ternary eutectic composition to provide a controlled melting temperature range (liquid-solid ``mushy`` zone) relative to the eutectic melting temperature (e.g. up to 15 C above the eutectic melting temperature). 5 figs.

Hyperekplexia mutation R271L of alpha1 glycine receptors potentiates allosteric interactions of nortropeines, propofol and glycine with [3H]strychnine binding.

PubMed

Maksay, Gábor; Bíró, Tímea; Laube, Bodo; Nemes, Péter

2008-01-01

Human alpha1 and hyperekplexia mutant alpha1(R271L) glycine receptors (GlyRs) were transiently expressed in human embryonic kidney 293 cells for [3H]strychnine binding. Binding parameters were determined using a ternary allosteric model. The hyperekplexia mutation increased the positive cooperativity of 0.3 mM propofol and glycine binding by about six times: the cooperativity factor beta was 0.26 for alpha1 GlyRs and 0.04 for alpha1(R271L) GlyRs. Thus, propofol restored the potency of glycine impaired by the mutation. Five nortropeines, i.e. substituted benzoates of nortropine and a new compound, nortropisetron were prepared and also examined on [3H]strychnine binding. They showed nanomolar displacing potencies amplified by the hyperekplexia mutation. The affinity of nor-O-zatosetron (2.6 nM) is one of the highest reported for GlyRs. This binding test offers an in vitro method to evaluate agents against neurological disorders associated with inherited mutations of GlyRs.

Investigation of the physical properties, antioxidant and antimicrobial activity of ternary potato starch-furcellaran-gelatin films incorporated with lavender essential oil.

PubMed

Jamróz, Ewelina; Juszczak, Lesław; Kucharek, Mateusz

2018-07-15

Lavender essential oil (OEL) was added to starch, furcellaran and gelatin (S/F/G) films in concentrations of 2%, 4% and 6%. The films were examined in terms of physical properties (thickness, density, water solubility, water absorption and degree of swelling) and mechanical properties (tensile strength, elongation at break). The test results show that the film thickness increased upon addition of OEL. The solubility, water absorption and degree of swelling of the film decreased with increasing concentration of oils. Tensile strength (TS) decreased considerably with increasing concentration of oil, which resulted in lower mechanical strength. Parameters of elongation at break (EAB) were not changed. The thermal behaviour of the film was affected by OEL. Possible interaction between film matrix and lavender oil was confirmed using FTIR. Antioxidant properties proved to be significantly enhanced with increasing OEL concentration. The microbiological analysis confirmed antimicrobial properties of S/F/G with OEL. S/F/G films with OEL can provide new formulation of active packaging with potential food-technology applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Prediction of novel stable Fe-V-Si ternary phase

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

MnO2 Nanorods Intercalating Graphene Oxide/Polyaniline Ternary Composites for Robust High-Performance Supercapacitors

NASA Astrophysics Data System (ADS)

Han, Guangqiang; Liu, Yun; Zhang, Lingling; Kan, Erjun; Zhang, Shaopeng; Tang, Jian; Tang, Weihua

2014-04-01

New ternary composites of MnO2 nanorods, polyaniline (PANI) and graphene oxide (GO) have been prepared by a two-step process. The 100 nm-long MnO2 nanorods with a diameter ~20 nm are conformably coated with PANI layers and fastened between GO layers. The MnO2 nanorods incorporated ternary composites electrode exhibits significantly increased specific capacitance than PANI/GO binary composite in supercapacitors. The ternary composite with 70% MnO2 exhibits a highest specific capacitance reaching 512 F/g and outstanding cycling performance, with ~97% capacitance retained over 5000 cycles. The ternary composite approach offers an effective solution to enhance the device performance of metal-oxide based supercapacitors for long cycling applications.

Prediction of novel stable Fe-V-Si ternary phase

DOE PAGES

Nguyen, Manh Cuong; Chen, Chong; Zhao, Xin; ...

2018-10-28

Genetic algorithm searches based on a cluster expansion model are performed to search for stable phases of Fe-V-Si ternary. Here, we identify a new thermodynamically, dynamically and mechanically stable ternary phase of Fe 5V 2Si with 2 formula units in a tetragonal unit cell. The formation energy of this new ternary phase is -36.9 meV/atom below the current ternary convex hull. The magnetic moment of Fe in the new structure varies from -0.30-2.52 μ B depending strongly on the number of Fe nearest neighbors. The total magnetic moment is 10.44 μ B/unit cell for new Fe 5V 2Si structure andmore » the system is ordinarily metallic.« less

Carbon Dioxide Electroreduction into Syngas Boosted by a Partially Delocalized Charge in Molybdenum Sulfide Selenide Alloy Monolayers.

PubMed

Xu, Jiaqi; Li, Xiaodong; Liu, Wei; Sun, Yongfu; Ju, Zhengyu; Yao, Tao; Wang, Chengming; Ju, Huanxin; Zhu, Junfa; Wei, Shiqiang; Xie, Yi

2017-07-24

Structural parameters of ternary transition-metal dichalcogenide (TMD) alloy usually obey Vegard law well, while interestingly it often exhibits boosted electrocatalytic performances relative to its two pristine binary TMDs. To unveil the underlying reasons, we propose an ideal model of ternary TMDs alloy monolayer. As a prototype, MoSeS alloy monolayers are successfully synthesized, in which X-ray absorption fine structure spectroscopy manifests their shortened Mo-S and lengthened Mo-Se bonds, helping to tailor the d-band electronic structure of Mo atoms. Density functional theory calculations illustrate an increased density of states near their conduction band edge, which ensures faster electron transfer confirmed by their lower work function and smaller charge-transfer resistance. Energy calculations show the off-center charge around Mo atoms not only benefits for stabilizing COOH* intermediate confirmed by its most negative formation energy, but also facilitates the rate-limiting CO desorption step verified by CO temperature programmed desorption and electro-stripping tests. As a result, MoSeS alloy monolayers attain the highest 45.2 % Faradaic efficiency for CO production, much larger than that of MoS 2 monolayers (16.6 %) and MoSe 2 monolayers (30.5 %) at -1.15 V vs. RHE. This work discloses how the partially delocalized charge in ternary TMDs alloys accelerates electrocatalytic performances at atomic level, opening new horizons for manipulating CO 2 electroreduction properties. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Structural and viscoelastic characterization of ternary mixtures of sunflower oil, saturated monoglycerides and aqueous phases containing different bases.

PubMed

Valoppi, Fabio; Calligaris, Sonia; Barba, Luisa; Nicoli, Maria Cristina

2015-08-01

The structure at different length scales and the viscoelastic properties of ternary mixtures composed of saturated monoglycerides, sunflower oil and aqueous solutions of weak bases (KHCO 3 , NaHCO 3 , and NH 4 HCO 3 ) or strong bases (NaOH and KOH) were investigated. The characteristics of ternary mixtures were studied systematically by using polarized light microscopy, differential scanning calorimetry (DSC), synchrotron X-ray diffraction (XRD) and rheological analysis. Results showed that the base type and concentration greatly affected the structure of the mixtures. The use of strong bases allowed gelled systems to be obtained only at low concentrations (<10mM). On the contrary, the presence of weak bases induced gelling at all concentrations considered (from 1 to 1000mM). The increase of base concentration led to a reduction of the mean droplet diameter and melting temperature. At the same time, the viscoelastic characteristics as a function of base concentration followed a more complex behavior: G' and G″ progressively decreased as the salt concentration increased in a concentration range from 1 to 100mM, while the rheological parameters increased when salt concentration increased from 100 to 1000mM. The structural and viscoelastic behavior of systems prepared with different salts were commonly independent of the cation present in the medium. Results highlight that it is possible to tailor the structure of these gels by using specific bases. Copyright © 2015 Elsevier Ltd. All rights reserved.

Bioactivity of gel-glass powders in the CaO-SiO2 system: a comparison with ternary (CaO-P2O5-SiO2) and quaternary glasses (SiO2-CaO-P2O5-Na2O).

PubMed

Saravanapavan, Priya; Jones, Julian R; Pryce, Russell S; Hench, Larry L

2003-07-01

Bioactive glasses react chemically with body fluids in a manner that is compatible with the repair processes of the tissues. This results in the formation of an interfacial bond between the glasses and living tissue. Bioactive glasses also stimulate bone-cell proliferation. This behavior is dependent on the chemical composition as well as the surface texture of the glasses. It has been recently reported that gel-derived monolith specimens in the binary SiO2 - CaO are bioactive over a similar molar range of SiO2 content as the previously studied ternary CaO-P2O5-SiO2 system. In this report, the preparation and bioactivity of the binary gel-glass powder with 70 mol % SiO2 is discussed and its bioactivity is compared with the melt-derived 45S5 (quaternary) Bioglass and sol-gel-derived 58S (ternary) bioactive gel-glass compositions. Dissolution kinetic parameters K(1) and K(2) were also computed based on the silicon release for all glass powders. It was shown that the simple two-component SiO2-CaO gel-glass powder is bioactive with comparable dissolution rates as the clinically used melt-derived 45S5 Bioglass powder and extensively studied sol-gel-derived 58S gel-glass powder. Copyright 2003 Wiley Periodicals, Inc.

Synthesis and thermal characterization of new ternary chelates of piroxicam and tenoxicam with glycine and DL-phenylalanine and some transition metals.

PubMed

Zayed, M A; El-Dien, F A Nour; Mohamed, Gehad G; El-Gamel, Nadia E A

2006-05-01

The ternary chelates of piroxicam (Pir) and tenoxicam (Ten) with Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) in the presence of various amino acids such as glycine (Gly) or dl-phenylalanine (PhA) were prepared and characterized with different physicochemical methods. IR spectra confirm that Pir and Ten behave 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 deprotonated carboxylic group. In addition, PhA acted as a uninegatively bidentate ligand and coordinate to the metal ions through its deprotonated carboxylic and amino groups. The solid reflectance spectra and magnetic moment measurements confirm that all the chelates have octahedral geometrical structures while Cu(II)- and Zn(II)-ternary chelates with PhA have square planar geometrical structures. Thermal behaviour of the complexes is extensively studied using TG and DTA techniques. TG results show that water molecules (hydrated and coordinated) and anions are removed in the first and second steps while Gly, PhA, Pir and Ten are decomposed in the next and subsequent steps. The pyrolyses of the chelates into different gases are observed in the DTA curves as exo- or endothermic peaks. Also, phase transition states are observed in some chelates. Different thermodynamic parameters are calculated using Coats-Redfern method and the results are interpreted.

Synthesis and thermal characterization of new ternary chelates of piroxicam and tenoxicam with glycine and DL-phenylalanine and some transition metals

NASA Astrophysics Data System (ADS)

Zayed, M. A.; El-Dien, F. A. Nour; Mohamed, Gehad G.; El-Gamel, Nadia E. A.

2006-05-01

The ternary chelates of piroxicam (Pir) and tenoxicam (Ten) with Fe(II), Fe(III), Co(II), Ni(II), Cu(II) and Zn(II) in the presence of various amino acids such as glycine (Gly) or DL-phenylalanine (PhA) were prepared and characterized with different physicochemical methods. IR spectra confirm that Pir and Ten behave 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 deprotonated carboxylic group. In addition, PhA acted as a uninegatively bidentate ligand and coordinate to the metal ions through its deprotonated carboxylic and amino groups. The solid reflectance spectra and magnetic moment measurements confirm that all the chelates have octahedral geometrical structures while Cu(II)- and Zn(II)-ternary chelates with PhA have square planar geometrical structures. Thermal behaviour of the complexes is extensively studied using TG and DTA techniques. TG results show that water molecules (hydrated and coordinated) and anions are removed in the first and second steps while Gly, PhA, Pir and Ten are decomposed in the next and subsequent steps. The pyrolyses of the chelates into different gases are observed in the DTA curves as exo- or endothermic peaks. Also, phase transition states are observed in some chelates. Different thermodynamic parameters are calculated using Coats-Redfern method and the results are interpreted.

Adsorption of Selenium and Strontium on Goethite: EXAFS Study and Surface Complexation Modeling of the Ternary Systems.

PubMed

Nie, Zhe; Finck, Nicolas; Heberling, Frank; Pruessmann, Tim; Liu, Chunli; Lützenkirchen, Johannes

2017-04-04

Knowledge of the geochemical behavior of selenium and strontium is critical for the safe disposal of radioactive wastes. Goethite, as one of the most thermodynamically stable and commonly occurring natural iron oxy-hydroxides, promisingly retains these elements. This work comprehensively studies the adsorption of Se(IV) and Sr(II) on goethite. Starting from electrokinetic measurements, the binary and ternary adsorption systems are investigated and systematically compared via batch experiments, EXAFS analysis, and CD-MUSIC modeling. Se(IV) forms bidentate inner-sphere surface complexes, while Sr(II) is assumed to form outer-sphere complexes at low and intermediate pH and inner-sphere complexes at high pH. Instead of a direct interaction between Se(IV) and Sr(II), our results indicate an electrostatically driven mutual enhancement of adsorption. Adsorption of Sr(II) is promoted by an average factor of 5 within the typical groundwater pH range from 6 to 8 for the concentration range studied here. However, the interaction between Se(IV) and Sr(II) at the surface is two-sided, Se(IV) promotes Sr(II) outer-sphere adsorption, but competes for inner-sphere adsorption sites at high pH. The complexity of surfaces is highlighted by the inability of adsorption models to predict isoelectric points without additional constraints.

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

DOE PAGES

Lu, Luyao; Chen, Wei; Xu, Tao; ...

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, increasedmore » hole extraction, efficient energy transfer and better morphology. As a result, 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.« less

Single Crystal Fibers of Yttria-Stabilized Cubic Zirconia with Ternary Oxide Additions

NASA Technical Reports Server (NTRS)

Ritzert, F. J.; Yun, H. M.; Miner, R. V.

1997-01-01

Single crystal fibers of yttria (Y2O3)-stabilized cubic zirconia, (ZrO2) with ternary oxide additions were grown using the laser float zone fiber processing technique. Ternary additions to the ZrO2-Y2O3 binary system were studied aimed at increasing strength while maintaining the high coefficient of thermal expansion of the binary system. Statistical methods aided in identifying the most promising ternary oxide candidate (Ta2O5, Sc2O3, and HfO2) and optimum composition. The yttria, range investigated was 14 to 24 mol % and the ternary oxide component ranged from 1 to 5 mol %. Hafnium oxide was the most promising ternary oxide component based on 816 C tensile strength results and ease of fabrication. The optimum composition for development was 81 ZrO2-14 Y203-5 HfO2 based upon the same elevated temperature strength tests. Preliminary results indicate process improvements could improve the fiber performance. We also investigated the effect of crystal orientation on strength.

Sequential character of low-energy ternary and quaternary nuclear fission

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Bulychev, A. O.

2016-09-15

An analysis of low-energy true ternary (quaternary) nuclear fission leads to the conclusion that these fission modes have a sequential two-step (three-step) character such that the emission of a third particle (third and fourth particles) and the separation of fission fragments occur at distinctly different instants, in contrast to the simultaneous emergence of all fission products in the case of onestep ternary (quaternary) fission. This conclusion relies on the following arguments. First, the emission of a third particle (third and fourth particles) from a fissile nucleus is due to a nonevaporative mechanism associated with a nonadiabatic character of the collectivemore » deformation motion of this nucleus at the stages preceding its scission. Second, the axial symmetry of the deformed fissile compound nucleus and the direction of its symmetry axis both remain unchanged at all stages of ternary (quaternary) fission. This circumstancemakes it possible to explain themechanism of the appearance of observed anisotropies and T — odd asymmeries in the angular distributions of products of ternary (quaternary) nuclear fission. Third, the T —odd asymmetry discovered experimentally in ternary nuclear fission induced by cold polarized neutrons obeys the T —invariance condition only in the case of a sequential two-step (three-step) character of true ternary (quaternary) nuclear fission. At the same time, this asymmetry is not a T —invariant quantity in the case of the simultaneous emission of products of true ternary (quaternary) nuclear fission from the fissile compound nucleus.« less

TlBr[sub x]I[sub (1[minus]x)] photodetectors for scintillation spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shah, K.S.; Lund, J.C.; Olschner, F.

1994-12-01

This paper reports on the evaluation of photodetectors fabricated from a ternary semiconductor, TlBr[sub x]I[sub 1[minus]x] for application in scintillation spectroscopy. These photodetectors are characterized in terms of their resistivity, charge transport parameters, quantum efficiency as a function of wavelength, and finally their performance as scintillation spectrometers. The details about TlBr[sub x]I[sub 1[minus]x] purification, crystal growth and device fabrication are also addressed.

Emulsifying conditions and processing parameters optimisation of kenaf seed oil-in-water nanoemulsions stabilised by ternary emulsifier mixtures.

PubMed

Cheong, Ai M; Tan, Chin P; Nyam, Kar L

2018-01-01

Kenaf ( Hibiscus cannabinus L.) seed oil has been proven for its multi-pharmacological benefits; however, its poor water solubility and stability have limited its industrial applications. This study was aimed to further improve the stability of pre-developed kenaf seed oil-in-water nanoemulsions by using food-grade ternary emulsifiers. The effects of emulsifier concentration (1, 5, 10, 15% w/w), homogenisation pressure (16,000, 22,000, 28,000 psi), and homogenisation cycles (three, four, five cycles) were studied to produce high stability of kenaf seed oil-in-water nanoemulsions using high pressure homogeniser. Generally, results showed that the emulsifier concentration and homogenisation conditions had great effect ( p < 0.05) on the particle sizes, polydispersity index and hence the physical stability of nanoemulsions. Homogenisation parameters at 28,000 psi for three cycles produced the most stable homogeneous nanoemulsions that were below 130 nm, below 0.16, and above -40 mV of particle size, polydispersity index, and zeta potential, respectively. Field emission scanning electron microscopy micrograph showed that the optimised nanoemulsions had a good distribution within nano-range. The optimised nanoemulsions were proved to be physically stable for up to six weeks of storage at room temperature. The results from this study also provided valuable information in producing stable kenaf seed oil nanoemulsions for the future application in food and nutraceutical industries.

Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure

NASA Astrophysics Data System (ADS)

Singh, S. D.; Poswal, A. K.; Kamal, C.; Rajput, Parasmani; Chakrabarti, Aparna; Jha, S. N.; Ganguli, Tapas

2017-06-01

Bond length behavior for Zn substituted NiO is determined through extended x-ray absorption fine structure (EXAFS) measurements performed at ambient conditions. We report bond length value of 2.11±0.01 Å for Zn-O of rock salt (RS) symmetry, when Zn is doped in RS NiO. Bond length for Zn substituted NiO RS ternary solid solutions shows relaxed behavior for Zn-O bond, while it shows un-relaxed behavior for Ni-O bond. These observations are further supported by first-principles calculations. It is also inferred that Zn sublattice remains nearly unchanged with increase in lattice parameter. On the other hand, Ni sublattice dilates for Zn compositions up to 20% to accommodate increase in the lattice parameter. However, for Zn compositions more than 20%, it does not further dilate. It has been attributed to the large disorder that is incorporated in the system at and beyond 20% of Zn incorporation in the cubic RS lattice of ternary solid solutions. For these large percentages of Zn incorporation, the Ni and the Zn atoms re-arrange themselves microscopically about the same nominal bond length rather than systematically increase in magnitude to minimize the energy of the system. This results in an increase in the Debye-Waller factor with increase in the Zn concentration rather than a systematic increase in the bond lengths.

Influences of CdSe NCs on the photovoltaic parameters of BHJ organic solar cells

NASA Astrophysics Data System (ADS)

Ongul, Fatih; Yuksel, Sureyya Aydin; Allahverdi, Cagdas; Bozar, Sinem; Kazici, Mehmet; Gunes, Serap

2018-04-01

In this study, the high quality CdSe nanocrystals (NCs) capped with stearic acid were synthesized in a solvent and then purified four times by using the precipitation and redissolution process. The average size of the synthesized CdSe NCs was determined 3.0 nm via transmission electron microscopy (TEM) measurement and their corresponding optical band edge energy was also calculated as 2.1 eV using ultraviolet-visible (UV-Vis) absorption spectroscopy. The bulk heterojunction (BHJ) hybrid solar cells based on a ternary system including P3HT, PCBM and CdSe NCs at different weight concentrations (0 wt%, 0.1 wt%, 0.5 wt%, 1 wt% and 2 wt%) were fabricated by spin-casting process. The effect of the concentration of CdSe NCs on the photovoltaic parameters of these BHJ organic solar cells was investigated. The surface morphology of the photoactive layer modified by the incorporation of CdSe NCs into P3HT:PCBM matrix was observed with scanning electron microscopy (SEM). It was shown that when the concentration of CdSe NCs increases above 0.1 wt% in this ternary system, the photovoltaic performance of the devices significantly decreases. The power conversion efficiency of the organic photovoltaic (OPV) device was enhanced 20% by incorporating CdSe NCs with 0.1 wt% with respect to those without CdSe NCs.

Influences of CdSe NCs on the photovoltaic parameters of BHJ organic solar cells.

PubMed

Ongul, Fatih; Yuksel, Sureyya Aydin; Allahverdi, Cagdas; Bozar, Sinem; Kazici, Mehmet; Gunes, Serap

2018-04-05

In this study, the high quality CdSe nanocrystals (NCs) capped with stearic acid were synthesized in a solvent and then purified four times by using the precipitation and redissolution process. The average size of the synthesized CdSe NCs was determined ~3.0nm via transmission electron microscopy (TEM) measurement and their corresponding optical band edge energy was also calculated as ~2.1eV using ultraviolet-visible (UV-Vis) absorption spectroscopy. The bulk heterojunction (BHJ) hybrid solar cells based on a ternary system including P3HT, PCBM and CdSe NCs at different weight concentrations (0wt%, 0.1wt%, 0.5wt%, 1wt% and 2wt%) were fabricated by spin-casting process. The effect of the concentration of CdSe NCs on the photovoltaic parameters of these BHJ organic solar cells was investigated. The surface morphology of the photoactive layer modified by the incorporation of CdSe NCs into P3HT:PCBM matrix was observed with scanning electron microscopy (SEM). It was shown that when the concentration of CdSe NCs increases above 0.1wt% in this ternary system, the photovoltaic performance of the devices significantly decreases. The power conversion efficiency of the organic photovoltaic (OPV) device was enhanced ~20% by incorporating CdSe NCs with 0.1wt% with respect to those without CdSe NCs. Copyright © 2017 Elsevier B.V. All rights reserved.

Dissolution rate enhancement of the poorly water-soluble drug Tibolone using PVP, SiO2, and their nanocomposites as appropriate drug carriers.

PubMed

Papadimitriou, Sofia; Bikiaris, Dimitrios

2009-09-01

Creation of immediate release formulations for the poorly water-soluble drug Tibolone through the use of solid dispersions (SDs). SD systems of Tibolone (Tibo) with poly(vinylpyrrolidone) (PVP), fumed SiO(2) nanoparticles, and their corresponding ternary systems (PVP/SiO(2)/Tibo) were prepared and studied in order to produce formulations with enhanced drug dissolution rates. The prepared SDs were characterized by the use of differential scanning calorimetry and wide-angle X-ray diffractometry techniques. Also dissolution experiments were performed. From the results it was concluded that PVP as well as SiO(2) can be used as appropriate carriers for the amorphization of Tibo, even when the drug is used at high concentrations (20-30%, w/w). This is due to the evolved interactions taking place between the drug and the used carriers, as was verified by Fourier transform infrared spectroscopy. At higher concentrations the drug was recrystallized. Similar are the observations on the ternary PVP/SiO(2)/Tibo SDs. The dissolution profiles of the drug in PVP/Tibo and SiO(2)/Tibo SDs are directly dependent on the physical state of the drug. Immediately release rates are observed in SD with low drug concentrations, in which Tibo was in amorphous state. However, these release profiles are drastically changed in the ternary PVP/SiO(2)/Tibo SDs. An immediate release profile is observed for low drug concentrations and an almost sustained release as the concentration of Tibo increases. This is due to the weak interactions that take place between PVP and SiO(2), which result in alterations of the characteristics of the carrier (PVP/SiO(2) nanocomposites). Immediate release formulation was created for Tibolone as well as new nanocomposite matrices of PVP/SiO((2)), which drastically change the release profile of the drug to a sustained delivery.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bisht, Kamal Kumar; Rachuri, Yadagiri; Academy of Scientific and Innovative Research

Four ternary coordination polymers (CPs) namely, ([Ni(SDB)(BITMB)(H{sub 2}O)]·H{sub 2}O){sub n} (CP1), ([Cd(SDB)(BITMB) (H{sub 2}O)]·(THF)(H{sub 2}O)){sub n} (CP2), ([Zn{sub 2}(SDB){sub 2}(BITMB)]·(THF){sub 2}){sub n} (CP3) and ([Co{sub 2}(SDB){sub 2}(BITMB)]·(Dioxane){sub 3}){sub n} (CP4) composed of angular dicarboxylate SDB (4,4'-sulfonyldibenzoate) and N-donor BITMB (1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethyl benzene) have been synthesized by solvothermal reactions and characterized by single crystal X-ray diffraction and other physico-chemical techniques. CP1 possesses one-dimensional ribbon type metal–organic motifs glued together by H-bonds and π⋯π interactions, whereas CP2–CP4, exhibit non-interpenetrated sql networks supported by weak supramolecular interactions. Structural diversity of these CPs can be attributed to the coordination geometry adopted by the metal nodes,more » versatile coordination modes of SDB and conformational flexibility of BITMB. Solid state luminescence properties of CP1–CP4 were explored. Photocatalytic performance of all CPs for the decomposition of metanil yellow by dilute hydrogen peroxide in the presence of visible light was also investigated. 25–83% dye removal from aqueous solutions in the presence of CP1–CP4 was observed. - Graphical abstract: Four new ternary transition metal CPs have been hydrothermally prepared and their structural aspects as well as photocatalytic activity for decolourization of metanil yellow (MY) dye have been investigated. - Highlights: • Four ternary coordination polymers containing Ni, Cd, Zn and Co center are prepared. • Crystal structure and thermal stability of all four CPs has been described. • PL and diffuse reflectance spectra of synthesized CPs have also been examined. • Band gap values suggest semiconducting behavior of prepared CPs. • Photocatalytic activity of CPs for oxidative degradation of metanil yellow is studied.« less

New insights into mycotoxin mixtures: The toxicity of low doses of Type B trichothecenes on intestinal epithelial cells is synergistic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alassane-Kpembi, Imourana; Université de Toulouse, ENVT, INP, UMR 1331 Toxalim, F-31076 Toulouse; Institut des Sciences Biomédicales Appliquées, Cotonou, Bénin

Deoxynivalenol (DON) is the most prevalent trichothecene mycotoxin in crops in Europe and North America. DON is often present with other type B trichothecenes such as 3-acetyldeoxynivalenol (3-ADON), 15-acetyldeoxynivalenol (15-ADON), nivalenol (NIV) and fusarenon-X (FX). Although the cytotoxicity of individual mycotoxins has been widely studied, data on the toxicity of mycotoxin mixtures are limited. The aim of this study was to assess interactions caused by co-exposure to Type B trichothecenes on intestinal epithelial cells. Proliferating Caco-2 cells were exposed to increasing doses of Type B trichothecenes, alone or in binary or ternary mixtures. The MTT test and neutral red uptake,more » respectively linked to mitochondrial and lysosomal functions, were used to measure intestinal epithelial cytotoxicity. The five tested mycotoxins had a dose-dependent effect on proliferating enterocytes and could be classified in increasing order of toxicity: 3-ADON < 15-ADON ≈ DON < NIV ≪ FX. Binary or ternary mixtures also showed a dose-dependent effect. At low concentrations (cytotoxic effect between 10 and 30–40%), mycotoxin combinations were synergistic; however DON–NIV–FX mixture showed antagonism. At higher concentrations (cytotoxic effect around 50%), the combinations had an additive or nearly additive effect. These results indicate that the simultaneous presence of low doses of mycotoxins in food commodities and diet may be more toxic than predicted from the mycotoxins alone. Considering the frequent co-occurrence of trichothecenes in the diet and the concentrations of toxins to which consumers are exposed, this synergy should be taken into account. - Highlights: • We assessed the individual and combined cytotoxicity of five trichothecenes. • The tested concentrations correspond to the French consumer exposure levels. • The type of interaction in combined cytotoxicity varied with the effect level. • Low doses of Type B trichothecenes induced synergistic cytotoxicity. • Ternary combination DON–NIV–FX showed antagonism.« less

Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials

DOE Office of Scientific and Technical Information (OSTI.GOV)

Riedl, H., E-mail: helmut.riedl@tuwien.ac.at; Zálešák, J.; Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, A-8700 Leoben

2015-09-28

The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation of transfer materials, we use ab initio to study the adsorption energy as well as the implantation barrier of Al and Fe atoms for (001)-oriented surfaces of TiN, Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, CrN, and Cr{sub 0.90}Si{sub 0.10}N. The interactions between additional atoms and nitride-surfaces are described for pure adhesion, considering no additional stresses, and for the implantation barrier. The latter, we simplified to the stress required tomore » implant Al and Fe into sub-surface regions of the nitride material. The adsorption energies exhibit pronounced extrema at high-symmetry positions and are generally highest at nitrogen sites. Here, the binary nitrides are comparable to their ternary counterparts and the average adhesive energy is higher (more negative) on CrN than TiN based systems. Contrary, the implantation barrier for Al and Fe atoms is higher for the ternary systems Ti{sub 0.50}Al{sub 0.50}N, Ti{sub 0.90}Si{sub 0.10}N, and Cr{sub 0.90}Si{sub 0.10}N than for their binary counterparts TiN and CrN. Based on our results, we can conclude that TiN based systems outperform CrN based systems with respect to pure adhesion, while the Si-containing ternaries exhibit higher implantation barriers for Al and Fe atoms. The data obtained are important to understand the atomistic interaction of metal atoms with nitride-based materials, which is valid not just for machining operations but also for any combination such as interfaces between coatings and substrates or multilayer and phase arrangements themselves.« less

EPR and rheological study of hybrid interfaces in gold-clay-epoxy nanocomposites.

PubMed

Angelov, Verislav; Velichkova, Hristiana; Ivanov, Evgeni; Kotsilkova, Rumiana; Delville, Marie-Hélène; Cangiotti, Michela; Fattori, Alberto; Ottaviani, Maria Francesca

2014-11-11

With the aim to obtain new materials with special properties to be used in various industrial and biomedical applications, ternary "gold-clay-epoxy" nanocomposites and their nanodispersions were prepared using clay decorated with gold nanoparticles (AuNPs), at different gold contents. Nanocomposites structure was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Rheology and electron paramagnetic resonance (EPR) techniques were used in order to evaluate the molecular dynamics in the nanodispersions, as well as dynamics at interfaces in the nanocomposites. The percolation threshold (i.e., the filler content related to the formation of long-range connectivity of particles in the dispersed media) of the gold nanoparticles was determined to be ϕp = 0.6 wt % at a fixed clay content of 3 wt %. The flow activation energy and the relaxation time spectrum illustrated the presence of interfacial interactions in the ternary nanodispersions around and above the percolation threshold of AuNPs; these interfacial interactions suppressed the global molecular dynamics. It was found that below ϕp the free epoxy polymer chains ratio dominated over the chains attracted on the gold surfaces; thus, the rheological behavior was not significantly changed by the presence of AuNPs. While, around and above ϕp, the amount of the bonded epoxy polymer chains on the gold surface was much higher than that of the free chains; thus, a substantial increase in the flow activation energy and shift in the spectra to higher relaxation times appeared. The EPR signals of the nanocomposites depended on the gold nanoparticle contents and the preparation procedure thus providing a fingerprint of the different nanostructures. The EPR results from spin probes indicated that the main effect of the gold nanoparticles above ϕp, was to form a more homogeneous, viscous and polar clay-epoxy mixture at the nanoparticle surface. The knowledge obtained from this study is applicable to understand the role of interfaces in ternary nanocomposites with different combinations of nanofillers.

Accurate, precise, and efficient theoretical methods to calculate anion-π interaction energies in model structures.

PubMed

Mezei, Pál D; Csonka, Gábor I; Ruzsinszky, Adrienn; Sun, Jianwei

2015-01-13

A correct description of the anion-π interaction is essential for the design of selective anion receptors and channels and important for advances in the field of supramolecular chemistry. However, it is challenging to do accurate, precise, and efficient calculations of this interaction, which are lacking in the literature. In this article, by testing sets of 20 binary anion-π complexes of fluoride, chloride, bromide, nitrate, or carbonate ions with hexafluorobenzene, 1,3,5-trifluorobenzene, 2,4,6-trifluoro-1,3,5-triazine, or 1,3,5-triazine and 30 ternary π-anion-π' sandwich complexes composed from the same monomers, we suggest domain-based local-pair natural orbital coupled cluster energies extrapolated to the complete basis-set limit as reference values. We give a detailed explanation of the origin of anion-π interactions, using the permanent quadrupole moments, static dipole polarizabilities, and electrostatic potential maps. We use symmetry-adapted perturbation theory (SAPT) to calculate the components of the anion-π interaction energies. We examine the performance of the direct random phase approximation (dRPA), the second-order screened exchange (SOSEX), local-pair natural-orbital (LPNO) coupled electron pair approximation (CEPA), and several dispersion-corrected density functionals (including generalized gradient approximation (GGA), meta-GGA, and double hybrid density functional). The LPNO-CEPA/1 results show the best agreement with the reference results. The dRPA method is only slightly less accurate and precise than the LPNO-CEPA/1, but it is considerably more efficient (6-17 times faster) for the binary complexes studied in this paper. For 30 ternary π-anion-π' sandwich complexes, we give dRPA interaction energies as reference values. The double hybrid functionals are much more efficient but less accurate and precise than dRPA. The dispersion-corrected double hybrid PWPB95-D3(BJ) and B2PLYP-D3(BJ) functionals perform better than the GGA and meta-GGA functionals for the present test set.

Multicomponent ternary cocrystals of the sulfonamide group with pyridine-amides and lactams.

PubMed

Bolla, Geetha; Nangia, Ashwini

2015-11-04

SMBA was selected as a bifunctional sulfa drug to design ternary cocrystals with pyridine amides and lactam coformers. Supramolecular assembly of five ternary cocrystals of p-sulfonamide benzoic acid with nicotinamide and 2-pyridone is demonstrated and reproducible heterosynthons are identified for crystal engineering.

Role of electron concentration in softening and hardening of ternary molybdenum alloys

NASA Technical Reports Server (NTRS)

Stephens, J. R.; Witzke, W. R.

1975-01-01

Effects of various combinations of hafnium, tantalum, rhenium, osmium, iridium, and platinum in ternary molybdenum alloys on alloy softening and hardening were determined. Hardness tests were conducted at four test temperatures over the temperature range 77 to 411 K. Results showed that hardness data for ternary molybdenum alloys could be correlated with anticipated results from binary data based upon expressions involving the number of s and d electrons contributed by the solute elements. The correlation indicated that electron concentration plays a dominant role in controlling the hardness of ternary molybdenum alloys.

MnO2 Nanorods Intercalating Graphene Oxide/Polyaniline Ternary Composites for Robust High-Performance Supercapacitors

PubMed Central

Han, Guangqiang; Liu, Yun; Zhang, Lingling; Kan, Erjun; Zhang, Shaopeng; Tang, Jian; Tang, Weihua

2014-01-01

New ternary composites of MnO2 nanorods, polyaniline (PANI) and graphene oxide (GO) have been prepared by a two-step process. The 100 nm-long MnO2 nanorods with a diameter ~20 nm are conformably coated with PANI layers and fastened between GO layers. The MnO2 nanorods incorporated ternary composites electrode exhibits significantly increased specific capacitance than PANI/GO binary composite in supercapacitors. The ternary composite with 70% MnO2 exhibits a highest specific capacitance reaching 512 F/g and outstanding cycling performance, with ~97% capacitance retained over 5000 cycles. The ternary composite approach offers an effective solution to enhance the device performance of metal-oxide based supercapacitors for long cycling applications. PMID:24769835

Ternary Solar Cells Based on Two Small Molecule Donors with Same Conjugated Backbone: The Role of Good Miscibility and Hole Relay Process.

PubMed

Xiao, Liangang; Liang, Tianxiang; Gao, Ke; Lai, Tianqi; Chen, Xuebin; Liu, Feng; Russell, Thomas P; Huang, Fei; Peng, Xiaobin; Cao, Yong

2017-09-06

Ternary organic solar cells (OSCs) are very attractive for further enhancing the power conversion efficiencies (PCEs) of binary ones but still with a single active layer. However, improving the PCEs is still challenging because a ternary cell with one more component is more complicated on phase separation behavior. If the two donors or two acceptors have similar chemical structures, good miscibility can be expected to reduce the try-and-error work. Herein, we report ternary devices based on two small molecule donors with the same backbone but different substituents. Whereas both binary devices show PCEs about 9%, the PCE of the ternary cells is enhanced to 10.17% with improved fill factor and short-circuit current values and external quantum efficiencies almost in the whole absorption wavelength region from 440 to 850 nm. The same backbone enables the donors miscible at molecular level, and the donor with a higher HOMO level plays hole relay process to facilitate the charge transportation in the ternary devices. Since side-chain engineering has been well performed to tune the active materials' energy levels in OSCs, our results suggest that their ternary systems are promising for further improving the binary cells' performance although their absorptions are not complementary.

Sorption of norfloxacin, sulfamerazine and oxytetracycline by KOH-modified biochar under single and ternary systems.

PubMed

Luo, Jiwei; Li, Xue; Ge, Chengjun; Müller, Karin; Yu, Huamei; Huang, Peng; Li, Jiatong; Tsang, Daniel C W; Bolan, Nanthi S; Rinklebe, Jörg; Wang, Hailong

2018-05-08

Pollution of water by single antibiotics has been investigated in depth. However, in reality, a wide range of different contaminants is often mixed in the aquatic environment (contaminant cocktail). Here, single and competitive sorption dynamics of ionizable norfloxacin (NOR), sulfamerazine (SMR) and oxytetracycline (OTC) by both pristine and modified biochars were investigated. Sorption kinetics of the three antibiotics was faster in ternary-solute than single-solute system. Sorption efficiency was enhanced in the competitive system for NOR by the pristine biochar, and for OTC by both the pristine biochar and the modified biochar, while SMR sorption by the pristine biochar and the KOH-modified biochar was inhibited. Sorption was governed by electrostatic interactions, π-π EDA and H-bonds for antibiotics sorption by biochar. SMR and OTC sorption by biochar was influenced by cation bridging and surface complexation, respectively. This research finding will guide the development of treatment procedures for water polluted by multiple antibiotics. Copyright © 2018 Elsevier Ltd. All rights reserved.

Phospholipid imprinted polymers as selective endotoxin scavengers

NASA Astrophysics Data System (ADS)

Sulc, Robert; Szekely, Gyorgy; Shinde, Sudhirkumar; Wierzbicka, Celina; Vilela, Filipe; Bauer, David; Sellergren, Börje

2017-03-01

Herein we explore phospholipid imprinting as a means to design receptors for complex glycolipids comprising the toxic lipopolysaccharide endotoxin. A series of polymerizable bis-imidazolium and urea hosts were evaluated as cationic and neutral hosts for phosphates and phosphonates, the latter used as mimics of the phospholipid head groups. The bis-imidazolium hosts interacted with the guests in a cooperative manner leading to the presence of tight and well defined 1:2 ternary complexes. Optimized monomer combinations were subsequently used for imprinting of phosphatidic acid as an endotoxin dummy template. Presence of the aforementioned ternary complexes during polymerization resulted in imprinting of lipid dimers - the latter believed to crudely mimic the endotoxin Lipid A motif. The polymers were characterized with respect to template rebinding, binding affinity, capacity and common structural properties, leading to the identification of polymers which were thereafter subjected to an industrially validated endotoxin removal test. Two of the polymers were capable of removing endotoxin down to levels well below the accepted threshold (0.005 EU/mg API) in pharmaceutical production.

Low-temperature CO oxidation over a ternary oxide catalyst with high resistance to hydrocarbon inhibition

DOE PAGES

Binder, Andrew J.; Toops, Todd J.; Unocic, Raymond R.; ...

2015-09-11

Platinum group metal (PGM) catalysts are the current standard for control of pollutants in automotive exhaust streams. Aside from their high cost, PGM catalysts struggle with CO oxidation at low temperatures (<200 °C) due to inhibition by hydrocarbons in exhaust streams. Here we present a ternary mixed oxide catalyst composed of copper oxide, cobalt oxide, and ceria (dubbed CCC) that outperforms synthesized and commercial PGM catalysts for CO oxidation in simulated exhaust streams while showing no signs of inhibition by propene. Diffuse reflectance IR (DRIFTS) and light-off data both indicate low interaction between propene and the CO oxidation active sitemore » on this catalyst, and a separation of adsorption sites is proposed as the cause of this inhibition resistance. In conclusion, this catalyst shows great potential as a low-cost component for low temperature exhaust streams that are expected to be a characteristic of future automotive systems.« less

Can an ammonium-based room temperature ionic liquid counteract the urea-induced denaturation of a small peptide?

PubMed

Ghosh, Soumadwip; Dey, Souvik; Patel, Mahendra; Chakrabarti, Rajarshi

2017-03-15

The folding/unfolding equilibrium of proteins in aqueous medium can be altered by adding small organic molecules generally termed as co-solvents. Denaturants such as urea are instrumental in the unfolding of proteins while protecting osmolytes favour the folded ensemble. Recently, room temperature ionic liquids (ILs) have been shown to counteract the deleterious effect of urea on proteins. In this paper, using atomistic molecular dynamics we show that a ternary mixture containing a particular ammonium-based IL, triethylammonium acetate (TEAA), and urea (in 1 : 5 molar ratio) helps a small 15-residue S-peptide analogue regain most of its native structure, whereas a binary aqueous mixture containing a large amount of urea alone completely distorts it. Our simulations show that the denaturant urea directly interacts with the peptide backbone in the binary mixture while for the ternary mixture both urea as well as the IL are preferentially excluded from the peptide surface.

Substrate Induced Structural and Dynamics Changes in Human Phosphomevalonate Kinase and Implications for Mechanism

PubMed Central

Olson, Andrew L.; Yao, Huili; Herdendorf, Timothy J.; Miziorko, Henry M.; Hannongbua, Supa; Saparpakorn, Patchareenart; Cai, Sheng; Sem, Daniel S.

2008-01-01

Phosphomevalonate kinase (PMK) catalyzes an essential step in the mevalonate pathway, which is the only pathway for synthesis of isoprenoids and steroids in humans. PMK catalyzes transfer of the γ-phosphate of ATP to mevalonate 5-phosphate (M5P) to form mevalonate 5-diphosphate. Bringing these phosphate groups in proximity to react is especially challenging, given the high negative charge density on the four phosphate groups in the active site. As such, conformational and dynamics changes needed to form the Michaelis complex are of mechanistic interest. Herein, we report the characterization of substrate induced changes (Mg-ADP, M5P, and the ternary complex) in PMK, using NMR-based dynamics and chemical shift perturbation measurements. Mg-ADP and M5P Kd's were 6-60 μM in all complexes, consistent with there being little binding synergy. Binding of M5P causes the PMK structure to compress (τc= 13.5 nsec), while subsequent binding of Mg-ADP opens the structure up (τc= 17.6 nsec). The overall complex seems to stay very rigid on the psec-nsec timescale with an average NMR order parameter of S2∼0.88. Data are consistent with addition of M5P causing movement around a hinge region to permit domain closure, which would bring the M5P domain close to ATP to permit catalysis. Dynamics data identify potential hinge residues as H55 and R93, based on their low order parameters and their location in extended regions that connect the M5P and ATP domains in the PMK homology model. Likewise, D163 may be a hinge residue for the lid region that is homologous to the adenylate kinase lid, covering the “Walker-A” catalytic loop. Binding of ATP or ADP appears to cause similar conformational changes; but, these observations do not indicate an obvious role for γ-phosphate binding interactions. Indeed, the role of γ-phosphate interactions may be more subtle than suggested by ATP/ADP comparisons, since the conservative O to NH substitution in the β-γ bridge of ATP causes a dramatic decrease in affinity and induces few chemical shift perturbations. In terms of positioning of catalytic residues, binding of M5P induces a rigidification of Gly21 (adjacent to the catalytically important Lys22), although exchange broadening in the ternary complex suggests some motion on a slower timescale does still occur. Finally, the first 9 residues of the N-terminus are highly disordered, suggesting they may be part of a cleavable signal or regulatory peptide sequence. PMID:18798562

CD4/CD8/Dendritic cell complexes in the spleen: CD8+ T cells can directly bind CD4+ T cells and modulate their response

PubMed Central

Barinov, Aleksandr; Galgano, Alessia; Krenn, Gerald; Tanchot, Corinne; Vasseur, Florence

2017-01-01

CD4+ T cell help to CD8+ T cell responses requires that CD4+ and CD8+ T cells interact with the same antigen presenting dendritic cell (Ag+DC), but it remains controversial whether helper signals are delivered indirectly through a licensed DC and/or involve direct CD4+/CD8+ T cell contacts and/or the formation of ternary complexes. We here describe the first in vivo imaging of the intact spleen, aiming to evaluate the first interactions between antigen-specific CD4+, CD8+ T cells and Ag+DCs. We show that in contrast to CD4+ T cells which form transient contacts with Ag+DC, CD8+ T cells form immediate stable contacts and activate the Ag+DC, acquire fragments of the DC membranes by trogocytosis, leading to their acquisition of some of the DC properties. They express MHC class II, and become able to present the specific Marilyn peptide to naïve Marilyn CD4+ T cells, inducing their extensive division. In vivo, these CD8+ T cells form direct stable contacts with motile naïve CD4+ T cells, recruiting them to Ag+DC binding and to the formation of ternary complexes, where CD4+ and CD8+ T cells interact with the DC and with one another. The presence of CD8+ T cells during in vivo immune responses leads to the early activation and up-regulation of multiple functions by CD4+ T lymphocytes. Thus, while CD4+ T cell help is important to CD8+ T cell responses, CD8+ T cells can interact directly with naïve CD4+ T cells impacting their recruitment and differentiation. PMID:28686740

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

PubMed

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.

Differential impact of ionic and coordinate covalent chromium (Cr)-DNA binding on DNA replication.

PubMed

Fornsaglio, Jamie L; O'Brien, Travis J; Patierno, Steven R

2005-11-01

The reactive species produced by the reduction of Cr(VI), particularly Cr(III), can form both ionic and coordinate covalent complexes with DNA. These Cr(III)-DNA interactions consist of Cr-DNA monoadducts, Cr-DNA ternary adducts, and Cr-DNA interstrand cross-links (Cr-ICLs), the latter of which are DNA polymerase arresting lesions (PALs). We sought to determine the impact of Cr-DNA interactions on the formation of replication blocking lesions in S. cerevisiae using a PCR-based method. We found that target sequence (TS) amplification using DNA isolated from Cr(VI)-treated yeast actually increased as a function of Cr(VI) concentration. Moreover, the enhanced TS amplification was reproduced in vitro using Cr(III)-treated DNA. In contrast, PCR amplification of TS from DNA isolated from yeast exposed to equitoxic doses of the inorganic DNA cross-linking agent cisplatin (CDDP), was decreased in a concentration-dependent manner. This paradox suggested that a specific Cr-DNA interaction, such as an ionic Cr-DNA complex, was responsible for the enhanced TS amplification, thereby masking the replication-blocking effect of certain ternary Cr-DNA adducts (i.e. interstrand cross-links). To test this possibility, we removed ionically associated Cr from the DNA using salt extraction prior to PCR analysis. This procedure obviated the increased amplification and revealed a dose-dependent decrease in TS amplification and an increase in Cr-PALs. These data from DNA analyzed ex vivo after treatment of intact cells indicate that ionic interactions of Cr with DNA result in increased DNA amplification whereas coordinate-covalent Cr-DNA complexes lead to formation of Cr-PALs. Thus, these results suggest that treatment of living cells with Cr(VI) leads to two modes of Cr-binding, which may have conflicting effects on DNA replication.

Structure of the inhibitory region of troponin by site directed spin labeling electron paramagnetic resonance

PubMed Central

Brown, Louise J.; Sale, Ken L.; Hills, Ron; Rouviere, Clement; Song, Likai; Zhang, Xiaojun; Fajer, Piotr G.

2002-01-01

Site-directed spin labeling EPR (SDSL-EPR) was used to determine the structure of the inhibitory region of TnI in the intact cardiac troponin ternary complex. Maeda and collaborators have modeled the inhibitory region of TnI (skeletal 96–112: the structural motif that communicates the Ca2+ signal to actin) as a kinked α-helix [Vassylyev, D., Takeda, S., Wakatsuki, S., Maeda, K. & Maeda, Y. (1998) Proc. Natl. Acad. Sci. USA 95, 4847–4852), whereas Trewhella and collaborators have proposed the same region to be a flexible β-hairpin [Tung, C. S., Wall, M. E., Gallagher, S. C. & Trewhella, J. (2000) Protein Sci. 9, 1312–1326]. To distinguish between the two models, residues 129–145 of cardiac TnI were mutated sequentially to cysteines and labeled with the extrinsic spin probe, MTSSL. Sequence-dependent solvent accessibility was measured as a change in power saturation of the spin probe in the presence of the relaxation agent. In the ternary complex, the 129–137 region followed a pattern characteristic of a regular 3.6 residues/turn α-helix. The following region, residues 138–145, showed no regular pattern in solvent accessibility. Measurements of 4 intradomain distances within the inhibitory sequence, using dipolar EPR, were consistent with an α-helical structure. The difference in side-chain mobility between the ternary (C⋅I⋅T) and binary (C⋅I) complexes revealed a region of interaction of TnT located at the N-terminal end of the inhibitory sequence, residues 130–135. The above findings for the troponin complex in solution do not support either of the computational models of the binary complex; however, they are in very good agreement with a preliminary report of the x-ray structure of the cardiac ternary complex [Takeda, S. Yamashita, A., Maeda, K. & Maeda, Y. (2002) Biophys. J. 82, 832]. PMID:12239350

Phase Equilibrium Investigation on 2-Phenylethanol in Binary and Ternary Systems: Influence of High Pressure on Density and Solid-Liquid Phase Equilibrium.

PubMed

Domańska, Urszula; Królikowski, Marek; Wlazło, Michał; Więckowski, Mikołaj

2018-05-30

Ionic liquids (ILs) are important new solvents proposed for applications in different separation processes. Herein, an idea of possible use of high pressure in a general strategy of production of 2-phenylethanol (PEA) is discussed. In this work, we present the influence of pressure on the density in binary systems of {1-hexyl-1-methylpyrrolidynium bis{(trifluoromethyl)sulfonyl}imide, [HMPYR][NTf 2 ], or 1-dodecyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}imide, [DoMIM][NTf 2 ] + PEA} in a wide range of temperatures (298.15-348.15 K) and pressures (0.1-40 MPa). The densities at ambient and high pressures are measured to present the physicochemical properties of the ILs used in the process of separation of PEA from aqueous phase. The Tait equation was used for the correlation of density of one-component and two-component systems as a function of mole fraction, temperature, and pressure. The influence of pressure is not significant. These systems exhibit mainly negative molar excess volumes, V E . The solid-liquid phase equilibrium (SLE) of [DoMIM][NTf 2 ] in PEA at atmospheric pressure was measured and compared to the SLE high-pressure results. Additionally, the ternary liquid-liquid phase equilibrium (LLE) at ambient pressure in the {[DoMIM][NTf 2 ] (1) + PEA (2) + water (3)} at temperature T = 308.15 K was investigated. The solubility of water in the [DoMIM][NTf 2 ] is quite high in comparison with that measured by us earlier for ILs ( x 3 = 0.403) at T = 308.15 K, which results in not very successful average selectivity of extraction of PEA from the aqueous phase. The [DoMIM][NTf 2 ] has shown strong interaction with PEA without the immiscibility region. The ternary system revealed Treybal's type phase equilibrium in which two partially miscible binaries ([DoMIM][NTf 2 ] + water) and (PEA + water) exist. From the results of LLE in the ternary system, the selectivity and the solute distribution ratio of separation of water/PEA were calculated and compared to the results obtained for the ILs measured earlier by us. The popular NRTL model was used to correlate the experimental tie-lines in ternary LLE. These results may help in a new technological project of "in situ" extraction of PEA from aqueous phase during the biosynthesis.

Efficient Vacuum-Deposited Ternary Organic Solar Cells with Broad Absorption, Energy Transfer, and Enhanced Hole Mobility.

PubMed

Shim, Hyun-Sub; Moon, Chang-Ki; Kim, Jihun; Wang, Chun-Kai; Sim, Bomi; Lin, Francis; Wong, Ken-Tsung; Seo, Yongsok; Kim, Jang-Joo

2016-01-20

The use of multiple donors in an active layer is an effective way to boost the efficiency of organic solar cells by broadening their absorption window. Here, we report an efficient vacuum-deposited ternary organic photovoltaic (OPV) using two donors, 2-((2-(5-(4-(diphenylamino)phenyl)thieno[3,2-b]thiophen-2-yl)thiazol-5-yl)methylene)malononitrile (DTTz) for visible absorption and 2-((7-(5-(dip-tolylamino)thiophen-2-yl)benzo[c]-[1,2,5]thiadiazol-4-yl)methylene)malononitrile (DTDCTB) for near-infrared absorption, codeposited with C70 in the ternary layer. The ternary device achieved a power conversion efficiency of 8.02%, which is 23% higher than that of binary OPVs. This enhancement is the result of incorporating two donors with complementary absorption covering wavelengths of 350 to 900 nm with higher hole mobility in the ternary layer than that of binary layers consisting of one donor and C70, combined with energy transfer from the donor with lower hole mobility (DTTz) to that with higher mobility (DTDCTB). This structure fulfills all the requirements for efficient ternary OPVs.

Atomistic study of ternary oxides as high-temperature solid lubricants

NASA Astrophysics Data System (ADS)

Gao, Hongyu

Friction and wear are important tribological phenomena tightly associated with the performance of tribological components/systems such as bearings and cutting machines. In the process of contact and sliding, friction and wear lead to energy loss, and high friction and wear typically result in shortened service lifetime. To reduce friction and wear, solid lubricants are generally used under conditions where traditional liquid lubricants cannot be applied. However, it is challenging to maintain the functionality of those materials when the working environment becomes severe. For instance, at elevated temperatures (i.e., above 400 °C), most traditional solid lubricants, such as MoS2 and graphite, will easily oxidize or lose lubricity due to irreversible chemical changes. For such conditions, it is necessary to identify materials that can remain thermally stable as well as lubricious over a wide range of temperatures. Among the currently available high-temperature solid lubricants, Ag-based ternary metal oxides have recently drawn attention due to their low friction and ability to resist oxidation. A recent experimental study showed that the Ag-Ta-O ternary exhibited an extremely low coefficient of friction (0.06) at 750 °C. To fully uncover the lubricious nature of this material as a high-temperature solid lubricant, a series of tribological investigations were carried out based on one promising candidate - silver tantalate (AgTaO3). The study was then extended to alternative materials, Cu-Ta-O ternaries, to accommodate a variety of application requirements. We aimed to understand, at an atomic level, the effects of physical and chemical properties on the thermal, mechanical and tribological behavior of these materials at high temperatures. Furthermore, we investigated potassium chloride films on a clean iron surface as a representative boundary lubricating system in a nonextreme environment. This investigation complemented the study of Ag/Cu-Ta-O and enhanced the understanding of lubricious mechanisms of solid lubricants in general. Molecular dynamics (MD) simulations was used as the primary tool in this research, complemented by density-functional theory and experiments from our colleagues. In this research, we first developed empirical potential parameters for AgTaO3 and later Cu- Ta-O ternaries using the modified embedded-atom method (MEAM) formalism. With those parameters, we explored the sliding mechanisms of AgTaO3, CuTaO3 and CuTa2O6 at elevated temperatures. Particularly on AgTaO3, we investigated the effects of applied loads as well as surface terminations on friction and wear as functions of temperature. In addition, to optimize the tribological performance of AgTaO3, film reconstruction mechanisms were investigated on Ta2O5/Ag films with varying amounts of Ag. For the potassium chloride-iron system, we studied the effect of contact pressure on interfacial structure, based on which the origin of the commonly observed pressure-dependent shear strengths was explored. We hope this research will benefit the design and development of solid lubricant materials for a wide range of applications.

Synthesis and properties of ternary mixture of nickel/cobalt/tin oxides for supercapacitors

NASA Astrophysics Data System (ADS)

Ferreira, C. S.; Passos, R. R.; Pocrifka, L. A.

2014-12-01

The present study reports the synthesis and morphological, structural and electrochemical characterization of ternary oxides mixture containing nickel, cobalt and tin. The ternary oxide is synthesized by Pechini method with subsequent deposition onto a titanium substrate in a thin-film form. XRD and EDS analysis confirm the formation of ternary film with amorphous nature. SEM analysis show that cracks on the film favor the gain of the surface area that is an interesting feature for electrochemical capacitors. The ternary film is investigated in KOH electrolyte solution using cyclic voltammetry and charge-discharge study with a specific capacitance of 328 F g-1, and a capacitance retention of 86% over 600 cycles. The values of specific power and specific energy was 345.7 W kg-1 and 18.92 Wh kg-1, respectively.

Compression behavior of quaternary and higher order solid-solution L1(2) trialuminides

NASA Technical Reports Server (NTRS)

Kumar, K. S.; Brown, S. A.

1992-01-01

Results from preliminary studies undertaken to evaluate the existence of single-phase L1(2) solid solutions between pairs of ternary L1(2) trialuminides are presented. Two-kilogram ingots of selected quaternary compositions were cast, homogenized and forged into pancakes; compression specimens were machined from the forgings and tested as a function of temperature. The results are compared against existing data for the ternary alloys. The ternary L1(2) trialuminides Al66Ti25Mn9, Al67Ti25Cr8, and Al22Ti8Fe3 were found to exhibit continuous solubility in one another. The quaternary Cr-Mn composition does not indicate any strength advantage over its ternary counterparts. The continuous replacement of Mn with Fe enhances the strength of the quaternary compound over the ternary Al66Ti25 Mn9.

Ellipsometric study of metal-organic chemically vapor deposited III-V semiconductor structures

NASA Technical Reports Server (NTRS)

Alterovitz, Samuel A.; Sekula-Moise, Patricia A.; Sieg, Robert M.; Drotos, Mark N.; Bogner, Nancy A.

1992-01-01

An ellipsometric study of MOCVD-grown layers of AlGaAs and InGaAs in thick films and strained layer complex structures is presented. It is concluded that the ternary composition of thick nonstrained layers can be accurately determined to within experimental errors using numerical algorithms. In the case of complex structures, thickness of all layers and the alloy composition of nonstrained layers can be determined simultaneously, provided that the correlations between parameters is no higher than 0.9.

Ab initio study of the composite phase diagram of Ni-Mn-Ga shape memory alloys

NASA Astrophysics Data System (ADS)

Sokolovskaya, Yu. A.; Sokolovskiy, V. V.; Zagrebin, M. A.; Buchelnikov, V. D.; Zayak, A. T.

2017-07-01

The magnetic and structural properties of a series of nonstoichiometric Ni-Mn-Ga Heusler alloys are theoretically investigated in terms of the density functional theory. Nonstoichiometry is formed in the coherent potential approximation. Concentration dependences of the equilibrium lattice parameter, the bulk modulus, and the total magnetic moment are obtained and projected onto the ternary phase diagram of the alloys. The stable crystalline structures and the magnetic configurations of the austenitic phase are determined.

Retention Mechanisms of Citric Acid in Ternary Kaolinite-Fe(III)-Citrate Acid Systems Using Fe K-edge EXAFS and L3,2-edge XANES Spectroscopy

PubMed Central

Yang, Jianjun; Wang, Jian; Pan, Weinan; Regier, Tom; Hu, Yongfeng; Rumpel, Cornelia; Bolan, Nanthi; Sparks, Donald

2016-01-01

Organic carbon (OC) stability in tropical soils is strongly interlinked with multivalent cation interaction and mineral association. Low molecular weight organic acids (LMWOAs) represent the readily biodegradable OC. Therefore, investigating retention mechanisms of LMWOAs in mineral-cation-LMWOAs systems is critical to understanding soil C cycling. Given the general acidic conditions and dominance of kaolinite in tropical soils, we investigated the retention mechanisms of citric acid (CA) in kaolinite-Fe(III)-CA systems with various Fe/CA molar ratios at pH ~3.5 using Fe K-edge EXAFS and L3,2-edge XANES techniques. With Fe/CA molar ratios >2, the formed ferrihydrite mainly contributed to CA retention through adsorption and/or coprecipitation. With Fe/CA molar ratios from 2 to 0.5, ternary complexation of CA to kaolinite via a five-coordinated Fe(III) bridge retained higher CA than ferrihydrite-induced adsorption and/or coprecipitation. With Fe/CA molar ratios ≤0.5, kaolinite-Fe(III)-citrate complexation preferentially occurred, but less CA was retained than via outer-sphere kaolinite-CA complexation. This study highlighted the significant impact of varied Fe/CA molar ratios on CA retention mechanisms in kaolinite-Fe(III)-CA systems under acidic conditions, and clearly showed the important contribution of Fe-bridged ternary complexation on CA retention. These findings will enhance our understanding of the dynamics of CA and other LMWOAs in tropical soils. PMID:27212680

The optical spectrum of ternary alloy BBi1-xAsx

NASA Astrophysics Data System (ADS)

Yalcin, Battal G.; Aslan, M.; Ozcan, M. H.; Rahnamaye Aliabad, H. A.

2016-06-01

Among the III-V semiconductors, boron BBi and BAs as well as their alloys have attracted both scientific and technological interest in recent years. We present a calculation of the structural, electronic and optical properties of ternary alloy BBi1-xAsx by means of the WIEN2k software package. The exchange-correlation potential is treated by the generalized gradient approximation (GGA) within the schema of Wu and Cohen. Also, we have used the modified Becke-Johnson (mBJ) formalism to improve the band gap results. All the calculations have been performed after geometry optimization. In this study, we have investigated structural properties such as the lattice constant (a0), bulk modulus (B0) and its pressure derivative (B‧), and calculated the electronic band structures of the studied materials. Accurate calculation of linear optical properties, such as real (ɛ 1) and imaginary (ɛ 2) dielectric functions, reflectivity (R), electron energy loss spectrum, absorption coefficient (α), refractive index (n) and sum rule (Neff) are investigated. Our obtained results for studied binary compounds, BBi and BAs, fairly coincide with other theoretical calculations and experimental measurements. According to the best of our knowledge, no experimental or theoretical data are presently available for the studied ternary alloy BBi1-xAsx (0 < x < 1). The role of electronic band structure calculation with regards to the linear optical properties of BBi1-xAsx is discussed. The effect of the spin-orbit interaction (SOI) is also investigated and found to be quite small.

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

PubMed Central

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

Retention mechanisms of citric acid in ternary kaolinite-Fe(III)-citrate acid systems using Fe K-edge EXAFS and L 3,2-edge XANES spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Jianjun; Wang, Jian; Pan, Weinan

Organic carbon (OC) stability in tropical soils is strongly interlinked with multivalent cation interaction and mineral association. Low molecular weight organic acids (LMWOAs) represent the readily biodegradable OC. Therefore, investigating retention mechanisms of LMWOAs in mineral-cation-LMWOAs systems is critical to understanding soil C cycling. Given the general acidic conditions and dominance of kaolinite in tropical soils, we investigated the retention mechanisms of citric acid (CA) in kaolinite-Fe(III)-CA systems with various Fe/CA molar ratios at pH ~3.5 using Fe K-edge EXAFS and L- 3,2-edge XANES techniques. With Fe/CA molar ratios >2, the formed ferrihydrite mainly contributed to CA retention through adsorptionmore » and/or coprecipitation. With Fe/CA molar ratios from 2 to 0.5, ternary complexation of CA to kaolinite via a five-coordinated Fe(III) bridge retained higher CA than ferrihydrite-induced adsorption and/or coprecipitation. With Fe/CA molar ratios ≤ 0.5, kaolinite-Fe(III)-citrate complexation preferentially occurred, but less CA was retained than via outer-sphere kaolinite-CA complexation. This study highlighted the significant impact of varied Fe/CA molar ratios on CA retention mechanisms in kaolinite-Fe(III)-CA systems under acidic conditions, and clearly showed the important contribution of Fe-bridged ternary complexation on CA retention. In conclusion, these findings will enhance our understanding of the dynamics of CA and other LMWOAs in tropical soils.« less

Retention mechanisms of citric acid in ternary kaolinite-Fe(III)-citrate acid systems using Fe K-edge EXAFS and L 3,2-edge XANES spectroscopy

DOE PAGES

Yang, Jianjun; Wang, Jian; Pan, Weinan; ...

2016-05-23

Organic carbon (OC) stability in tropical soils is strongly interlinked with multivalent cation interaction and mineral association. Low molecular weight organic acids (LMWOAs) represent the readily biodegradable OC. Therefore, investigating retention mechanisms of LMWOAs in mineral-cation-LMWOAs systems is critical to understanding soil C cycling. Given the general acidic conditions and dominance of kaolinite in tropical soils, we investigated the retention mechanisms of citric acid (CA) in kaolinite-Fe(III)-CA systems with various Fe/CA molar ratios at pH ~3.5 using Fe K-edge EXAFS and L- 3,2-edge XANES techniques. With Fe/CA molar ratios >2, the formed ferrihydrite mainly contributed to CA retention through adsorptionmore » and/or coprecipitation. With Fe/CA molar ratios from 2 to 0.5, ternary complexation of CA to kaolinite via a five-coordinated Fe(III) bridge retained higher CA than ferrihydrite-induced adsorption and/or coprecipitation. With Fe/CA molar ratios ≤ 0.5, kaolinite-Fe(III)-citrate complexation preferentially occurred, but less CA was retained than via outer-sphere kaolinite-CA complexation. This study highlighted the significant impact of varied Fe/CA molar ratios on CA retention mechanisms in kaolinite-Fe(III)-CA systems under acidic conditions, and clearly showed the important contribution of Fe-bridged ternary complexation on CA retention. In conclusion, these findings will enhance our understanding of the dynamics of CA and other LMWOAs in tropical soils.« less

Controlling the physics and chemistry of binary and ternary praseodymium and cerium oxide systems.

PubMed

Niu, Gang; Zoellner, Marvin Hartwig; Schroeder, Thomas; Schaefer, Andreas; Jhang, Jin-Hao; Zielasek, Volkmar; Bäumer, Marcus; Wilkens, Henrik; Wollschläger, Joachim; Olbrich, Reinhard; Lammers, Christian; Reichling, Michael

2015-10-14

Rare earth praseodymium and cerium oxides have attracted intense research interest in the last few decades, due to their intriguing chemical and physical characteristics. An understanding of the correlation between structure and properties, in particular the surface chemistry, is urgently required for their application in microelectronics, catalysis, optics and other fields. Such an understanding is, however, hampered by the complexity of rare earth oxide materials and experimental methods for their characterisation. Here, we report recent progress in studying high-quality, single crystalline, praseodymium and cerium oxide films as well as ternary alloys grown on Si(111) substrates. Using these well-defined systems and based on a systematic multi-technique surface science approach, the corresponding physical and chemical properties, such as the surface structure, the surface morphology, the bulk-surface interaction and the oxygen storage/release capability, are explored in detail. We show that specifically the crystalline structure and the oxygen stoichiometry of the oxide thin films can be well controlled by the film preparation method. This work leads to a comprehensive understanding of the properties of rare earth oxides and highlights the applications of these versatile materials. Furthermore, methanol adsorption studies are performed on binary and ternary rare earth oxide thin films, demonstrating the feasibility of employing such systems for model catalytic studies. Specifically for ceria systems, we find considerable stability against normal environmental conditions so that they can be considered as a "materials bridge" between surface science models and real catalysts.

Bottom-up and Top-down Approaches to Explore Sodium Dodecyl Sulfate and Soluplus on the Crystallization Inhibition and Dissolution of Felodipine Extrudates.

PubMed

Chen, Jiali; Chen, Yuqi; Huang, Wencong; Wang, Hanning; Du, Yang; Xiong, Subin

2018-05-05

The objectives of this study were to explore sodium dodecyl sulfate (SDS) and Soluplus on the crystallization inhibition and dissolution of felodipine (FLDP) extrudates by bottom-up and top-down approaches. FLDP extrudates with Soluplus and/or SDS were prepared by hot melt extrusion (HME), and characterized by PLM, DSC and FT-IR. Results indicated that Soluplus inhibited FLDP crystallization and the whole amorphous solid dispersions (ASDs) were binary FLDP-Soluplus (1:3) and ternary FLDP-Soluplus-SDS(1:2:0.15∼0.3 and 1:3:0.2∼0.4) extrudates. Internal SDS (5%-10%) decreased Tgs of FLDP-Soluplus-SDS ternary ASDs without presenting molecular interactions with FLDP or Soluplus. The enhanced dissolution rate of binary or ternary Soluplus-rich ASDs in the non-sink condition of 0.05%SDS was achieved. Bottom-up approach indicated that Soluplus was a much stronger crystal inhibitor to the supersaturated FLDP in solutions than SDS. Top-down approach demonstrated that SDS enhanced the dissolution of Soluplus-rich ASDs via wettability and complexation with Soluplus to accelerate the medium uptake and erosion kinetics of extrudates, but induced FLDP recrystallization and resulted in incomplete dissolution of FLDP-rich extrudates. In conclusion, top-down approach is a promising strategy to explore the mechanisms of ASDs' dissolution, and small amount of SDS enhances the dissolution rate of polymer-rich ASDs in the non-sink condition. Copyright © 2018. Published by Elsevier Inc.

Experimental evidence for ternary colloid-facilitated transport of Th(IV) with hematite (α-Fe2O3) colloids and Suwannee River fulvic acid.

PubMed

Emerson, Hilary P; Hickok, Katherine A; Powell, Brian A

2016-12-01

Previous field experiments have suggested colloid-facilitated transport via inorganic and organic colloids as the primary mechanism of enhanced actinide transport in the subsurface at former nuclear weapons facilities. In this work, research was guided by the hypothesis that humic substances can enhance tetravalent actinide (An(IV)) migration by coating and mobilizing natural colloids in environmental systems and increasing An(IV) sorption to colloids. This mechanism is expected to occur under relatively acidic conditions where organic matter can sorb and coat colloid surfaces and facilitate formation of ternary colloid-ligand-actinide complexes. The objective of this work was to examine Th transport through packed columns in the presence of hematite colloids and/or Suwannee River fulvic acid (SRFA). In the presence of SRFA, with or without hematite colloids, significant transport (>60% recovery within the effluent) of thorium occurred through quartz columns. It is notable that the SRFA contributed to increased transport of both Th and hematite colloids, while insignificant transport occurred in the absence of fulvic acid. Further, in the presence of a natural sandy sediment (as opposed to pure quartz), transport is negligible in the presence of SRFA due to interactions with natural, clay-sized sediment coatings. Moreover, this data shows that the transport of Th through quartz columns is enhanced in ternary Th-colloid-SRFA and binary Th-SRFA systems as compared to a system containing only Th. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ligand-functionalized degradable polyplexes formed by cationic poly(aspartic acid)-grafted chitosan-cyclodextrin conjugates

NASA Astrophysics Data System (ADS)

Song, Hai-Qing; Li, Rui-Quan; Duan, Shun; Yu, Bingran; Zhao, Hong; Chen, Da-Fu; Xu, Fu-Jian

2015-03-01

Polypeptide-based degradable polyplexes attracted considerable attention in drug delivery systems. Polysaccharides including cyclodextrin (CD), dextran, and chitosan (CS) were readily grafted with cationic poly(aspartic acid)s (PAsps). To further enhance the transfection performances of PAsp-based polyplexes, herein, different types of ligand (folic acid, FA)-functionalized degradable polyplexes were proposed based on the PAsp-grafted chitosan-cyclodextrin conjugate (CCPE), where multiple β-CDs were tied on a CS chain. The FA-functionalized CCPE (i.e., CCPE-FA) was obtained via a host-guest interaction between the CD units of CCPE and the adamantane (Ad) species of Ad-modified FA (Ad-FA). The resulting CCPE/pDNA, CCPE-FA/pDNA, and ternary CCPE-FA/CCPE/pDNA (prepared by layer-by-layer assembly) polyplexes were investigated in detail using different cell lines. The CCPE-based polyplexes displayed much higher transfection efficiencies than the CS-based polyplexes reported earlier by us. The ternary polyplexes of CCPE-FA/CCPE/pDNA produced excellent gene transfection abilities in the folate receptor (FR)-positive tumor cells. This work would provide a promising means to produce highly efficient polyplexes for future gene therapy applications.Polypeptide-based degradable polyplexes attracted considerable attention in drug delivery systems. Polysaccharides including cyclodextrin (CD), dextran, and chitosan (CS) were readily grafted with cationic poly(aspartic acid)s (PAsps). To further enhance the transfection performances of PAsp-based polyplexes, herein, different types of ligand (folic acid, FA)-functionalized degradable polyplexes were proposed based on the PAsp-grafted chitosan-cyclodextrin conjugate (CCPE), where multiple β-CDs were tied on a CS chain. The FA-functionalized CCPE (i.e., CCPE-FA) was obtained via a host-guest interaction between the CD units of CCPE and the adamantane (Ad) species of Ad-modified FA (Ad-FA). The resulting CCPE/pDNA, CCPE-FA/pDNA, and ternary CCPE-FA/CCPE/pDNA (prepared by layer-by-layer assembly) polyplexes were investigated in detail using different cell lines. The CCPE-based polyplexes displayed much higher transfection efficiencies than the CS-based polyplexes reported earlier by us. The ternary polyplexes of CCPE-FA/CCPE/pDNA produced excellent gene transfection abilities in the folate receptor (FR)-positive tumor cells. This work would provide a promising means to produce highly efficient polyplexes for future gene therapy applications. Electronic supplementary information (ESI) available: 1H NMR assay, synthetic route of Ad-FA, AFM images and cellular internalization rate can be found in ESI. See DOI: 10.1039/c4nr07515c

A spectroscopic study of phenylbutazone and aspirin bound to serum albumin in rheumatoid diseases

NASA Astrophysics Data System (ADS)

Maciążek-Jurczyk, M.; Sułkowska, A.; Bojko, B.; Równicka-Zubik, J.; Sułkowski, W. W.

2011-11-01

Interaction of phenylbutazone (PBZ) and aspirin (ASA), two drugs recommended in rheumatoid diseases (RDs), when binding to human (HSA) and bovine (BSA) serum albumins, has been studied by quenching of fluorescence and proton nuclear magnetic resonance ( 1HNMR) techniques. On the basis of spectrofluorescence measurements high affinity binding sites of PBZ and ASA on albumin as well as their interaction within the binding sites were described. A low affinity binding site has been studied by proton nuclear magnetic resonance spectroscopy. Using fluorescence spectroscopy the location of binding site in serum albumin (SA) for PBZ and ASA was found. Association constants Ka were determined for binary (i.e. PBZ-SA and ASA-SA) and ternary complexes (i.e. PBZ-[ASA]-SA and ASA-[PBZ]-SA). PBZ and ASA change the affinity of each other to the binding site in serum albumin (SA). The presence of ASA causes the increase of association constants KaI of PBZ-SA complex. Similarly, PBZ influences KaI of ASA-SA complex. This phenomenon shows that the strength of binding and the stability of the complexes increase in the presence of the second drug. The decrease of KaII values suggests that the competition between PBZ and ASA in binding to serum albumin in the second class of binding sites occurs. The analysis of 1HNMR spectral parameters i.e. changes of chemical shifts and relaxation times of the drug indicate that the presence of ASA weakens the interaction of PBZ with albumin. Similarly PBZ weakens the interaction of ASA with albumin. This conclusion points to the necessity of using a monitoring therapy owning to the possible increase of uncontrolled toxic effects.

Effect of guest drug character encapsulated in the cavity and intermolecular spaces of γ-cyclodextrins on the dissolution property of ternary γ-cyclodextrin complex.

PubMed

Liu, Nan; Higashi, Kenjirou; Ueda, Keisuke; Moribe, Kunikazu

2017-10-15

Various ternary Guest 2/(Guest 1/γ-cyclodextrin (CD)) complexes were prepared using a cogrinding and subsequent heating method, wherein Guest 1 was incorporated in the cavity of γ-CD and Guest 2 was incorporated into the intermolecular spaces between γ-CD columns. Dissolution fluxes of Guest 1 and Guest 2 from all ternary complexes were almost identical. The dissolution flux of flurbiprofen (Guest 1) from the ternary complexes depended on the solubility of Guest 2 drugs (naproxen

Structural evaluation of crystalline ternary γ-cyclodextrin complex.

PubMed

Higashi, Kenjirou; Ideura, Saori; Waraya, Haruka; Moribe, Kunikazu; Yamamoto, Keiji

2011-01-01

The structure of a crystalline γ-cyclodextrin (γ-CD) ternary complex containing salicylic acid (SA) and flurbiprofen (FBP) prepared by sealed heating was investigated. FBP/γ-CD inclusion complex was prepared by coprecipitation; its molar ratio was determined as 1/1. Powder X-ray diffraction measurements showed that the molecular packing of γ-CD changed from hexagonal to monoclinic columnar form by sealed heating of SA with dried FBP/γ-CD inclusion complex, indicating ternary complex formation. The stoichiometry of SA/FBP/γ-CD was estimated as 2/1/1. Solid-state transformation of γ-CD molecular packing upon water vapor adsorption and desorption was irreversible for this ternary complex, in contrast to the reversible transition for the FBP/γ-CD inclusion complex. The ternary complex contained one FBP molecule in the cavity of γ-CD and two SA molecules in the intermolecular space between neighboring γ-CD column stacks. Infrared and (13) C solid-state NMR spectroscopies revealed that the molecular states of SA and FBP changed upon ternary complex formation. In the complex, dimer FBP molecules were sandwiched between two γ-CD molecules whereas each monomer SA molecule was present in the intermolecular space of γ-CD. Ternary complex formation was also observed for other drug-guest systems using naproxen and ketoprofen. Thus, the complex can be used to formulate variety of drugs. Copyright © 2010 Wiley-Liss, Inc. and the American Pharmacists Association

Silk flame retardant finish by ternary silica sol containing boron and nitrogen

NASA Astrophysics Data System (ADS)

Zhang, Qiang-hua; Chen, Guo-qiang; Xing, Tie-ling

2017-11-01

A ternary flame retardant sol system containing Si, B and N was prepared via sol gel method using tetraethoxysilane (TEOS) as a precursor, boric acid (H3BO3) and urea (CO(NH2)2) as flame retardant additives and then applied to silk fabric flame retardant finish. The FT-IR and SEM results showed that the nitrogen-boron-silica ternary sol was successfully prepared and entrapped onto the surface of silk fibers. The limiting oxygen index (LOI) test indicated that the silk fabric treated with 24% boric acid and 6% urea (relative to the TEOS) doped ternary silica sol system performed excellent flame retardancy with the LOI value of 34.6%. Furthermore, in order to endow silk fabric with durable flame retardancy, the silk fabric was pretreated with 1,2,3,4-butanetetracarboxylic acid (BTCA) before the ternary sol system treatment. The BTCA pretreat ment applied to silk could effectively promote the washing durability of the ternary sol, and the LOI value of the treated sample after 10 times washing could still maintain at 30.8% compared with that of 31.0% before washing. Thermo gravimetric (TG), micro calorimeter combustion (MCC) and smoke density test results demonstrated that the thermal stability, heat release and smoke suppression of the nitrogen-boron-silica ternary system decreased somewhat compared with the boron-silica binary flame retardant system.

Using a Ternary Diagram to Display a System's Evolving Energy Distribution

ERIC Educational Resources Information Center

Brazzle, Bob; Tapp, Anne

2016-01-01

A ternary diagram is a graphical representation used for systems with three components. They are familiar to mineralogists (who typically use them to categorize varieties of solid solution minerals such as feldspar) but are not yet widely used in the physics community. Last year the lead author began using ternary diagrams in his introductory…

The observation of two compensation temperatures in a cobalt-manganese hexacyanochromate

NASA Astrophysics Data System (ADS)

Ohkoshi, Shin-ichi; Hozumi, Toshiya; Utsunomiya, Masayoshi; Abe, Masahiko; Hashimoto, Kazuhito

2003-05-01

We have prepared a new series of ternary metal Prussian blue analogs, K Ia(Co IIxMn II1- x) 1.5-0.5 a[Cr III(CN) 6]· zH 2O, incorporating ferromagnetic interaction between Co II and Cr III ions and antiferromagnetic interaction between Mn II and Cr III ions. The material for the composition of ( a, x)=(0.18,0.39) exhibited two compensation temperatures of 34 and 14 K, i.e., the spontaneous magnetization changed its sign twice with changing temperature. This material is the second example of the bulk magnet exhibiting two compensation temperatures.

[Spectral Analysis of CdZnSe Ternary Quantum Dots Sensitized TiO2 Tubes and Its Application in Visible-Light Photocatalysis].

PubMed

Han, Zhi-zhong; Ren, Li-li; Pan, Hai-bo; Li, Chun-yan; Chen, Jing-hua; Chen, Jian-zhong

2015-11-01

In this work, cadmium nitrate hexahydrate [Cd(NO₃)₂ · 6H₂O] is as a source of cadmium, zinc nitrate [Zn(NO₃)₂] as a source of zinc source, and NaHSe as a source of selenium which was prepared through reducing the elemental selenium with sodium borohydride (NaBH₄). Then water-soluble Cd₁₋xZnxSe ternary quantum dots with different component were prepared by colloid chemistry. The as-prepared Cd₁₋xZnx Se ternary quantum dots exhibit stable fluorescent property in aqueous solution, and can still maintain good dispersivity at room temperature for four months. Powder X-ray diffraction (XRD) and high resolution transmission electron microscope (HRTEM) were used to analyze crystal structure and morphology of the prepared Cd₁₋xZnxSe. It is found that the as-prepared ternary quantum dots are cubic phase, show as sphere, and the average of particle size is approximate 4 nm. The spectral properties and energy band structure of the as-prepared ternary quantum dots were modulated through changing the atom ratio of elements Zn and Cd. Compared with binary quantum dots CdSe and ZnSe, the ultraviolet-visible (UV-Visible) absorption spectrum and fluorescence (FL) emission spectrum of ternary quantum dots are both red-shift. The composites (Cd₀.₅ Zn₀.₅ Se@TNTs) of Cd₀.₅ Zn₀.₅ Se ternary quantum dots and TiO₂ nanotubes (TNTs) were prepared by directly immerging TNTs into quantum dots dispersive solution for 5 hours. TEM image shows that the Cd₀.₅ Zn₀.₅ Se ternary quantum dots were closely combined to nanotube surface. The infrared spectra show that the Ti-Se bond was formed between Cd₀.₅ Zn₀.₅ Se ternary quantum dots and TiO₂ nanotubes, which improve the stability of the composite. Compared to pristine TNTs, UV-Visible absorption spectrum of the composites is significantly enhanced in the visible region of light. And the absorption band edge of Cd₀.₅Zn₀.₅ Se@TNTs red-shift from 400 to 700 nm. The recombination of the photogenerated electron-hole pairs was restrained with the as-prepared ternary quantum dots. Therefore, the visible-light photocatalytic efficiency was greatly improved. After visible-light irradiation for 60 min, the degradation of Cd₀.₅ Zn₀.₅ Se@TNTs photocatalysts for RhB is nearly 100%, which is about 3. 3 times of that of pristine TNTs and 2. 5 times of that of pure Cd₀.₅ Zn₀.₅ Se ternary quantum dots, respectively.

Epitaxial growth and physical properties of ternary nitride thin films by polymer-assisted deposition

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enriquez, Erik M.; Zhang, Yingying; Chen, Aiping

2016-08-26

Epitaxial layered ternary metal-nitride FeMoN 2, (Fe 0.33 Mo 0.67)MoN 2, CoMoN 2, and FeWN 2 thin films have been grown on c-plane sapphire substrates by polymer-assisted deposition. The ABN 2 layer sits on top of the oxygen sublattices of the substrate with three possible matching configurations due to the significantly reduced lattice mismatch. The doping composition and elements affect not only the out-of-plane lattice parameters but also the temperature-dependent electrical properties. These films have resistivity in the range of 0.1–1 mΩ·cm, showing tunable metallic or semiconducting behaviors by adjusting the composition. A modified parallel connection channel model has beenmore » used to analyze the grain boundary and Coulomb blockade effect on the electrical properties. Furthermore, the growth of the high crystallinity layered epitaxial thin films provides an avenue to study the composition-structure-property relationship in ABN 2 materials through A and B-site substitution.« less

Preparation and characterization of composites based on the blends of collagen, chitosan and hyaluronic acid with nano-hydroxyapatite.

PubMed

Sionkowska, Alina; Kaczmarek, Beata

2017-09-01

3D porous composites based on the blend of chitosan, collagen and hyaluronic acid with the addition of nano-hydroxyapatite were prepared. SEM images for the composites were made and the structure was assessed. Mechanical properties were studied using a Zwick&Roell Testing Mashine. In addition, the porosity and density of composites were measured. The concentration of calcium ions released from the material was detected by the complexometric titration method. The results showed that in 3D porous sponge based on the blend of chitosan, collagen and hyaluronic acid, inorganic particles of nanohydroxyapatite can be incorporated, as well as that the properties of 3D composites depend on the material composition. Mechanical parameters and thermal stability of ternary biopolymeric blends were improved by the addition of hydroxyapatite. Moreover, the porosity of ternary materials was higher than in materials based on pure chitosan or collagen. All composites were characterized by a porous structure with interconnected pores. Calcium ions can be released from the composite during its degradation in water. Copyright © 2017 Elsevier B.V. All rights reserved.

GW quasiparticle energy study of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S thin films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shuaibu, Alhassan; Department of Physics, Faculty of Science, Nigerian Defence Academy, P.M., 2109. Kaduna Nigeria; Rahman, Md. Mahmudur

In this work, we have evaluated the quasiparticle energies of ternary tetradymite Bi{sub 2}Te{sub 2}Se and Bi{sub 2}Te{sub 2}S using first-principles calculation within the G{sub 0}W{sub 0} methods. We have also performed a broad convergence tests in order to investigate the quasiparticle corrections to the structural parameters and to the semi core d electrons in both of the compounds. For each case, we have calculated the many-body corrections within a one-shot GW method of the compounds. Our results have shown that for Bi{sub 2}Te{sub 2}Se the GW corrections increase the band gap to almost 10%, and for specific atomic positions,more » the band structure shows a close value to the experimental one. For Bi{sub 2}Te{sub 2}S, despite increase in the band gap due to the GW corrections, possibility of bulk resistivity that can be significant for photovoltaic applications was observed.« less

Electronic and Thermoelectric Properties of Ternary Chalcohalide Semiconductors: First Principles Study

NASA Astrophysics Data System (ADS)

Khan, Wilayat; Hussain, Sajjad; Minar, Jan; Azam, Sikander

2018-02-01

Ternary chalcohalides have been widely utilized for different device applications. The thermoelectric properties of SbSI, SbSeI and SbSBr have been investigated by theoretical simulations, and the findings have been performed using BoltzTraP code, based on semi-classical Boltzmann transport theory. In this study, we simulated the electronic structures using the Englo-Vosko generalized gradient approximation employed in the WIEN2k program. From the electronic band structures, we found a combination of light and heavy bands around the Fermi level in the valence band, which strongly affect the effective masses of the carriers. The entire thermoelectric parameters, like the electrical, the electronic part of the thermal conductivities, the Seebeck coefficient and the power factor have been analysed as functions of temperature and chemical potential. The correlation between the effective masses and the thermoelectric properties is also included in the discussion because the effective mass reveals the mobility of the carriers which in turn affect the thermoelectric properties. The substitution of sulfur reveals high electrical conductivity and a smaller Seebeck coefficient based on effective mass leads to the increase in the power factor.

High-throughput Screening and Statistical Learning for the Design of Transparent Conducting Oxides

NASA Astrophysics Data System (ADS)

Sutton, Christopher; Ghiringhelli, Luca; Scheffler, Matthias

Transparent conducting oxides (TCOs) represent a class of well-developed and commercialized wide-bandgap semiconductors that are crucial for many electronic devices. Al, Ga, and In-based sesquioxides are investigated as new TCOs motivated by very intriguing recent experimental work that has demonstrated bandgap engineering in ternary (AlxGayIn1-x-y)2O3 ranging from 3.8 eV to 7.5 eV by adjusting the ratio of In/Ga and Ga/Al. We employed DFT-based cluster expansion (CE) models combined with fast stochastic optimization techniques (e.g., Wang-Landau and diffusive nested sampling) in order to efficiently search for stable and metastable configurations of (AlxGayIn1-x-y)2O3 at various lattice structures. The approach also allows for a consideration of the effect of entropy on the relative stability of ternary TCOs. Statistical learning/compressed sensing is being used to efficiently identify a structure-property relationship between the targeted properties (e.g., mobilities and optical transparency) and the fundamental chemical and physical parameters that control these properties. ∖

An effective approach to quantitative analysis of ternary amino acids in foxtail millet substrate based on terahertz spectroscopy.

PubMed

Lu, Shao Hua; Li, Bao Qiong; Zhai, Hong Lin; Zhang, Xin; Zhang, Zhuo Yong

2018-04-25

Terahertz time-domain spectroscopy has been applied to many fields, however, it still encounters drawbacks in multicomponent mixtures analysis due to serious spectral overlapping. Here, an effective approach to quantitative analysis was proposed, and applied on the determination of the ternary amino acids in foxtail millet substrate. Utilizing three parameters derived from the THz-TDS, the images were constructed and the Tchebichef image moments were used to extract the information of target components. Then the quantitative models were obtained by stepwise regression. The correlation coefficients of leave-one-out cross-validation (R loo-cv 2 ) were more than 0.9595. As for external test set, the predictive correlation coefficients (R p 2 ) were more than 0.8026 and the root mean square error of prediction (RMSE p ) were less than 1.2601. Compared with the traditional methods (PLS and N-PLS methods), our approach is more accurate, robust and reliable, and can be a potential excellent approach to quantify multicomponent with THz-TDS spectroscopy. Copyright © 2017 Elsevier Ltd. All rights reserved.

Study on structural and optical properties of α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) solid solutions

NASA Astrophysics Data System (ADS)

Jangir, Ravindra; Kumar, Dharmendra; Srihari, Velaga; Ganguli, Tapas

2018-04-01

We report on structural and optical properties for ternary α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) solid solutions synthesized by using solid sate reaction method. Single R-3c phase was obtained for the Aluminum composition of 0 ≤ x ≤ 1. Due to difference in the ionic radia of Al3+ and Cr3+, in plane lattice parameter showed deviation from the vegard's law. Optical absorption spectra for the solid solutions showed a blue shift of ˜ 0.5 eV in the optical gap. It has also been observed that Cr 3d level shifted towards the O 2p level in the valance band which indicates the enhancement of hybridization in the d and p levels, which is related to the delocalization of hole states, responsible for p-type conduction in wide band gap semiconductors. The results suggests that ternary α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) can be useful in the field of UV transparent electronics and UV photodetectors.

Model-based design of an intermittent simulated moving bed process for recovering lactic acid from ternary mixture.

PubMed

Song, Mingkai; Cui, Linlin; Kuang, Han; Zhou, Jingwei; Yang, Pengpeng; Zhuang, Wei; Chen, Yong; Liu, Dong; Zhu, Chenjie; Chen, Xiaochun; Ying, Hanjie; Wu, Jinglan

2018-08-10

An intermittent simulated moving bed (3F-ISMB) operation scheme, the extension of the 3W-ISMB to the non-linear adsorption region, has been introduced for separation of glucose, lactic acid and acetic acid ternary-mixture. This work focuses on exploring the feasibility of the proposed process theoretically and experimentally. Firstly, the real 3F-ISMB model coupled with the transport dispersive model (TDM) and the Modified-Langmuir isotherm was established to build up the separation parameter plane. Subsequently, three operating conditions were selected from the plane to run the 3F-ISMB unit. The experimental results were used to verify the model. Afterwards, the influences of the various flow rates on the separation performances were investigated systematically by means of the validated 3F-ISMB model. The intermittent-retained component lactic acid was finally obtained with the purity of 98.5%, recovery of 95.5% and the average concentration of 38 g/L. The proposed 3F-ISMB process can efficiently separate the mixture with low selectivity into three fractions. Copyright © 2018 Elsevier B.V. All rights reserved.

Monodispersed bimetallic PdAg nanoparticles with twinned structures: Formation and enhancement for the methanol oxidation

PubMed Central

Yin, Zhen; Zhang, Yining; Chen, Kai; Li, Jing; Li, Wenjing; Tang, Pei; Zhao, Huabo; Zhu, Qingjun; Bao, Xinhe; Ma, Ding

2014-01-01

Monodispersed bimetallic PdAg nanoparticles can be fabricated through the emulsion-assisted ethylene glycol (EG) ternary system. Different compositions of bimetallic PdAg nanoparticles, Pd80Ag20, Pd65Ag35 and Pd46Ag54 can be obtained via adjusting the reaction parameters. For the formation process of the bimetallic PdAg nanoparticles, there have two-stage growth processes: firstly, nucleation and growth of the primary nanoclusters; secondly, formation of the secondary nanoparticles with the size-selection and relax process via the coalescence or aggregation of the primary nanoclusters. The as-prepared PdAg can be supported on the carbon black without any post-treatment, which exhibited high electro-oxidation activity towards methanol oxidation under alkaline media. More importantly, carbon-supported Pd80Ag20 nanoparticles reveal distinctly superior activities for the methanol oxidation, even if compared with commercial Pt/C electro-catalyst. It is concluded that the enhanced activity is dependant on the unique twinning structure with heterogeneous phase due to the dominating coalescence growth in EG ternary system. PMID:24608736

Specific interactions between DNA and regulatory protein controlled by ligand-binding: Ab initio molecular simulation

NASA Astrophysics Data System (ADS)

Matsushita, Y.; Murakawa, T.; Shimamura, K.; Oishi, M.; Ohyama, T.; Kurita, N.

2015-02-01

The catabolite activator protein (CAP) is one of the regulatory proteins controlling the transcription mechanism of gene. Biochemical experiments elucidated that the complex of CAP with cyclic AMP (cAMP) is indispensable for controlling the mechanism, while previous molecular simulations for the monomer of CAP+cAMP complex revealed the specific interactions between CAP and cAMP. However, the effect of cAMP-binding to CAP on the specific interactions between CAP and DNA is not elucidated at atomic and electronic levels. We here considered the ternary complex of CAP, cAMP and DNA in solvating water molecules and investigated the specific interactions between them at atomic and electronic levels using ab initio molecular simulations based on classical molecular dynamics and ab initio fragment molecular orbital methods. The results highlight the important amino acid residues of CAP for the interactions between CAP and cAMP and between CAP and DNA.

Organic Solar Cells beyond One Pair of Donor-Acceptor: Ternary Blends and More.

PubMed

Yang, Liqiang; Yan, Liang; You, Wei

2013-06-06

Ternary solar cells enjoy both an increased light absorption width, and an easy fabrication process associated with their simple structures. Significant progress has been made for such solar cells with demonstrated efficiencies over 7%; however, their fundamental working principles are still under investigation. This Perspective is intended to offer our insights on the three major governing mechanisms in these intriguing ternary solar cells: charge transfer, energy transfer, and parallel-linkage. Through careful analysis of exemplary cases, we summarize the advantages and limitations of these three major mechanisms and suggest future research directions. For example, incorporating additional singlet fission or upconversion materials into the energy transfer dominant ternary solar cells has the potential to break the theoretical efficiency limit in single junction organic solar cells. Clearly, a feedback loop between fundamental understanding and materials selection is in urgent need to accelerate the efficiency improvement of these ternary solar cells.

Early age strength increase of fly ash blended cement by a ternary hardening accelerating admixture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hoang, Kien; Justnes, Harald; SINTEF Building and Infrastructure

The applicability of a combination of sodium thiocyanate (NaSCN), diethanolamine (DEA) and glycerol (Gly) with small dosages as a ternary hardening accelerating admixture for fly ash blended cement (OPC-FA) was studied. The ternary admixture induced higher early and later age mortar strength at both low (5 °C) and normal (20 °C) temperature. Despite used in lower dosage the ternary admixture led to higher strength of the investigated OPC-FA system than other chemicals (e.g. sodium sulfate). Results obtained from isothermal calorimetry, thermogravimetric analysis (TGA) and X-ray diffraction (XRD) showed that the ternary admixture accelerated the cement hydration and increased the amountmore » of AFm (notably calcium hemicarboaluminate hydrate) in the hydration products. A synergistic effect between the three components of the accelerator on the hydration of OPC-FA system was observed.« less

Removal of benzene, toluene, xylene and styrene by biotrickling filters and identification of their interactions

PubMed Central

Li, Enze; Li, Jianjun; Zeng, Peiyuan; Feng, Rongfang; Xu, Meiying

2018-01-01

Biotrickling filters (BTFs) are becoming very potential means to purify waste gases containing multiple VOC components, but the removal of the waste gases by BTF has been a major challenge due to the extremely complicated interactions among the components. Four biotrickling filters packed with polyurethane foam were employed to identify the interactions among four aromatic compounds (benzene, toluene, xylene and styrene). The elimination capacities obtained at 90% of removal efficiency for individual toluene, styrene and xylene were 297.02, 225.27 and 180.75 g/m3h, respectively. No obvious removal for benzene was observed at the inlet loading rates ranging from 20 to 450 g/m3h. The total elimination capacities for binary gases significantly decreased in all biotrickling filters. However, the removal of benzene was enhanced in the presence of other gases. The removal capacities of ternary and quaternary gases were further largely lowered. High-throughput sequencing results revealed that microbial communities changed greatly with the composition of gases, from which we found that: all samples were dominated either by the genus Achromobacter or the Burkholderia. Different gaseous combination enriched or inhibited some microbial species. Group I includes samples of BTFs treating single and binary gases and was dominated by the genus Achromobacter, with little Burkholderia inside. Group II includes the rest of the samples taken from BTFs domesticated with ternary and quaternary gases, and was dominated by the genus Burkholderia, with little Achromobacter detected. These genera were highly associated with the biodegradation of benzene series in BTFs. PMID:29293540

Generalized Cahn-Hilliard equation for solutions with drastically different diffusion coefficients. Application to exsolution in ternary feldspar

NASA Astrophysics Data System (ADS)

Petrishcheva, E.; Abart, R.

2012-04-01

We address mathematical modeling and computer simulations of phase decomposition in a multicomponent system. As opposed to binary alloys with one common diffusion parameter, our main concern is phase decomposition in real geological systems under influence of strongly different interdiffusion coefficients, as it is frequently encountered in mineral solid solutions with coupled diffusion on different sub-lattices. Our goal is to explain deviations from equilibrium element partitioning which are often observed in nature, e.g., in a cooled ternary feldspar. To this end we first adopt the standard Cahn-Hilliard model to the multicomponent diffusion problem and account for arbitrary diffusion coefficients. This is done by using Onsager's approach such that flux of each component results from the combined action of chemical potentials of all components. In a second step the generalized Cahn-Hilliard equation is solved numerically using finite-elements approach. We introduce and investigate several decomposition scenarios that may produce systematic deviations from the equilibrium element partitioning. Both ideal solutions and ternary feldspar are considered. Typically, the slowest component is initially "frozen" and the decomposition effectively takes place only for two "fast" components. At this stage the deviations from the equilibrium element partitioning are indeed observed. These deviations may became "frozen" under conditions of cooling. The final equilibration of the system occurs on a considerably slower time scale. Therefore the system may indeed remain unaccomplished at the observation point. Our approach reveals the intrinsic reasons for the specific phase separation path and rigorously describes it by direct numerical solution of the generalized Cahn-Hilliard equation.

Ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) with layered structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khatun, Mansura; Stoyko, Stanislav S.; Mar, Arthur, E-mail: arthur.mar@ualberta.ca

2016-06-15

The four ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) were obtained by reaction of the elements at 600–650 °C. They adopt an orthorhombic structure (space group Pnma, Z=4, with cell parameters ranging from a=9.9931(11) Å, b=3.7664(4) Å, c=18.607(2) Å for KGe{sub 3}As{sub 3} to a=10.3211(11) Å, b=4.0917(4) Å, c=19.570(2) Å for RbSn{sub 3}As{sub 3}) containing corrugated [Tt{sub 3}As{sub 3}] layers built from Tt-centred trigonal pyramids and tetrahedra forming five-membered rings decorated with As handles. They can be considered to be Zintl phases with Tt atoms in +4, +3, and +1 oxidation states. Band structure calculations predict that thesemore » compounds are semiconductors with narrow band gaps (0.71 eV in KGe{sub 3}As{sub 3}, 0.50 eV in KSn{sub 3}As{sub 3}). - Graphical abstract: Ternary arsenides ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) contain corrugated layers with Tt atoms in three different oxidation states and are narrow band gap semiconductors. Display Omitted - Highlights: • ATt{sub 3}As{sub 3} (A=K, Rb; Tt=Ge, Sn) contains Tt atoms in three oxidation states. • The structure differs from NaGe{sub 3}P{sub 3} in terms of layer stacking arrangement. • The compounds are predicted to be narrow band gap semiconductors.« less

Synthesis of graphenized Au/ZnO plasmonic nanocomposites for simultaneous sunlight mediated photo-catalysis and anti-microbial activity.

PubMed

Juneja, Subhavna; Madhavan, Ashwathi Asha; Ghosal, Anujit; Ghosh Moulick, Ranjita; Bhattacharya, Jaydeep

2018-04-05

Sunlight mediated photo-degradation and anti-bacterial activity of hetero junctioned plasmonic binary (Au/ZnO, RGO/ZnO) and ternary (RGO/Au/ZnO) nanocomposites (NC) have been reported. Higher photo-charge carrier generation, increased charge separation, improved active sites for catalysis, enhanced LSPR and larger photo-response regions have been achieved. Decoration with Au nanoparticles (ca. 11 ± 3 and 48 ± 5 nm) and RGO of ZnO (3D/1D) microstructures (aspect ratio 15.18) provides ternary NCs an edge over mono/bi component catalysts. The ternary NC have shown improved dye degradation capacity with 100% efficiency (5 μM MB solution) and average adsorption degradation capacity (Q°) of 83.34 mg/g within 30 min of sunlight exposure (900 ± 30 Wm -2 ). Elaborated studies by varying reaction parameters like initial dye concentration, contact time, type of NCs and initial loading of NCs reveals pseudo first order degradation kinetics. 100% microbial killing of Gram positive S.aureus strain with 60 μg/ml of NC using sunlight as activator has proven the simultaneous multiple functionality of the NC. Further, facile green one pot hydrothermal synthesis with water as reaction medium, absence of photo-corrosion of NCs, regeneration ability (ca. 90% for 10 μM solution) of NCs, projects a broader potential application of the synthesized NCs and could reduce the continuous requirement of such material, limiting the environmental toxicity. Copyright © 2017 Elsevier B.V. All rights reserved.

Interpenetration of a 3D Icosahedral M@Ni12 (M=Al, Ga) Framework with Porphyrin-Reminiscent Boron Layers in MNi9 B8.

PubMed

Zheng, Qiang; Wagner, Frank R; Ormeci, Alim; Prots, Yurii; Burkhardt, Ulrich; Schmidt, Marcus; Schnelle, Walter; Grin, Yuri; Leithe-Jasper, Andreas

2015-11-09

Two ternary borides MNi9 B8 (M=Al, Ga) were synthesized by thermal treatment of mixtures of the elements. Single-crystal X-ray diffraction data reveal AlNi9 B8 and GaNi9 B8 crystallizing in a new type of structure within the space group Cmcm and the lattice parameters a=7.0896(3) Å, b=8.1181(3) Å, c=10.6497(4) Å and a=7.0897(5) Å, b=8.1579(4) Å, c=10.6648(7) Å, respectively. The boron atoms build up two-dimensional layers, which consist of puckered [B16 ] rings with two tailing B atoms, whereas the M atoms reside in distorted vertices-condensed [Ni12 ] icosahedra, which form a three-dimensional framework interpenetrated by boron porphyrin-reminiscent layers. An unusual local arrangement resembling a giant metallo-porphyrin entity is formed by the [B16 ] rings, which, due to their large annular size of approximately 8 Å, chelate four of the twelve icosahedral Ni atoms. An analysis of the chemical bonding by means of the electron localizability approach reveals strong covalent B-B interactions and weak Ni-Ni interactions. Multi-center dative B-Ni interaction occurs between the Al-Ni framework and the boron layers. In agreement with the chemical bonding analysis and band structure calculations, AlNi9 B8 is a Pauli-paramagnetic metal. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The influence of arene-ring size on stacking interaction with canonical base pairs

NASA Astrophysics Data System (ADS)

Formánek, Martin; Burda, Jaroslav V.

2014-04-01

Stacking interactions between aromatic molecules (benzene, p-cymene, biphenyl, and di- and tetra-hydrogen anthracene) and G.C and A.T canonical Watson-Crick (WC) base pairs are explored. Two functionals with dispersion corrections: ω-B97XD and B3LYP-D3 are used. For a comparison also the MP2 and B3LYP-D3/PCM methods were used for the most stable p-cymene…WC geometries. It was found that the stacking interaction increases with the size of π-conjugation system. Its extent is in agreement with experimental finding on anticancer activity of Ru(II) piano-stool complexes where intercalation of these aromatic molecules should play an important role. The explored structures are considered as ternary system so that decomposition of the interaction energy to pairwise and non-additivity contributions is also examined.

Core@shell@shell structured carbon-based magnetic ternary nanohybrids: Synthesis and their enhanced microwave absorption properties

NASA Astrophysics Data System (ADS)

Yang, Erqi; Qi, Xiaosi; Xie, Ren; Bai, Zhongchen; Jiang, Yang; Qin, Shuijie; Zhong, Wei; Du, Youwei

2018-05-01

High encapsulation efficiency of core@shell@shell structured carbon-based magnetic ternary nanohybrids have been synthesized in high yield by chemical vapor deposition of acetylene directly over octahedral-shaped Fe2O3 nanoparticles. By controlling the pyrolysis temperature, Fe3O4@Fe3C@carbon nanotubes (CNTs) and Fe@Fe3C@CNTs ternary nanohybrids could be selectively produced. The optimal RL values for the as-prepared ternary nanohybrids could reach up to ca. -46.7, -52.7 and -29.5 dB, respectively. The excellent microwave absorption properties of the obtaiend ternary nanohybrids were proved to ascribe to the quarter-wavelength matching model. Moreover, the as-prepared Fe@Fe3C@CNTs ternary nanohybrids displayed remarkably enhanced EM wave absorption capabilities compared to Fe3O4@Fe3C@CNTs due to their excellent dielectric loss abilities, good complementarities between the dielectric loss and the magnetic loss, and high attenuation constant. Generally, this strategy can be extended to explore other categories of core@shell or core@shell@shell structured carbon-based nanohybrids, which is very beneficial to accelerate the advancements of high performance MAMs.

Enhanced Anion Transport Using Some Expanded Porphyrins as Carriers.

DTIC Science & Technology

1991-01-01

is able to bind a smaller chemical species. The substrate is the specie whose binding is being sought. It can be neutral as well as charged , such as a...34ligand- protein -central metal cation-guest anion" ternary interactions. 6 To date, non-biological, synthetically made polyammonium macrocycles and... complementarity between these spherical anions and the ellipsoidal cavity of 6-6H+ . The cavity of the bis-tren receptor is best suited for the linear

RERTR-8 Irradiation Summary Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

D. M. Perez; M. A. Lillo; G. S. Chang

2011-12-01

The Reduced Enrichment for Research and Test Reactor (RERTR) experiment RERTR-8, was designed to test monolithic mini-fuel plates fabricated via hot isostatic pressing (HIP), the effect of molybdenum (Mo) content on the monolithic fuel behavior, and the efficiency of ternary additions to dispersion fuel particles on the interaction layer behavior at higher burnup. The following report summarizes the life of the RERTR-8 experiment through end of irradiation, including as-run neutronic analysis, thermal analysis and hydraulic testing results.

The ribonuclease polynucleotide phosphorylase can interact with small regulatory RNAs in both protective and degradative modes.

PubMed

Bandyra, Katarzyna J; Sinha, Dhriti; Syrjanen, Johanna; Luisi, Ben F; De Lay, Nicholas R

2016-03-01

In all bacterial species examined thus far, small regulatory RNAs (sRNAs) contribute to intricate patterns of dynamic genetic regulation. Many of the actions of these nucleic acids are mediated by well-characterized chaperones such as the Hfq protein, but genetic screens have also recently identified the 3'-to-5' exoribonuclease polynucleotide phosphorylase (PNPase) as an unexpected stabilizer and facilitator of sRNAs in vivo. To understand how a ribonuclease might mediate these effects, we tested the interactions of PNPase with sRNAs and found that the enzyme can readily degrade these nucleic acids in vitro but, nonetheless, copurifies from cell extracts with the same sRNAs without discernible degradation or modification to their 3' ends, suggesting that the associated RNA is protected against the destructive activity of the ribonuclease. In vitro, PNPase, Hfq, and sRNA can form a ternary complex in which the ribonuclease plays a nondestructive, structural role. Such ternary complexes might be formed transiently in vivo, but could help to stabilize particular sRNAs and remodel their population on Hfq. Taken together, our results indicate that PNPase can be programmed to act on RNA in either destructive or stabilizing modes in vivo and may form complex, protective ribonucleoprotein assemblies that shape the landscape of sRNAs available for action. © 2016 Bandyra et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

The ribonuclease polynucleotide phosphorylase can interact with small regulatory RNAs in both protective and degradative modes

PubMed Central

Bandyra, Katarzyna J.; Sinha, Dhriti; Syrjanen, Johanna; Luisi, Ben F.; De Lay, Nicholas R.

2016-01-01

In all bacterial species examined thus far, small regulatory RNAs (sRNAs) contribute to intricate patterns of dynamic genetic regulation. Many of the actions of these nucleic acids are mediated by well-characterized chaperones such as the Hfq protein, but genetic screens have also recently identified the 3′-to-5′ exoribonuclease polynucleotide phosphorylase (PNPase) as an unexpected stabilizer and facilitator of sRNAs in vivo. To understand how a ribonuclease might mediate these effects, we tested the interactions of PNPase with sRNAs and found that the enzyme can readily degrade these nucleic acids in vitro but, nonetheless, copurifies from cell extracts with the same sRNAs without discernible degradation or modification to their 3′ ends, suggesting that the associated RNA is protected against the destructive activity of the ribonuclease. In vitro, PNPase, Hfq, and sRNA can form a ternary complex in which the ribonuclease plays a nondestructive, structural role. Such ternary complexes might be formed transiently in vivo, but could help to stabilize particular sRNAs and remodel their population on Hfq. Taken together, our results indicate that PNPase can be programmed to act on RNA in either destructive or stabilizing modes in vivo and may form complex, protective ribonucleoprotein assemblies that shape the landscape of sRNAs available for action. PMID:26759452

First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

NASA Astrophysics Data System (ADS)

Khatta, Swati; Tripathi, S. K.; Prakash, Satya

2017-09-01

The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

A Thermodynamic Model for Predicting Mineral Reactivity in Supercritical Carbon Dioxide: I. Phase Behavior of Carbon Dioxide - Water - Chloride Salt Systems Across the H2O-Rich to the CO2-Rich Regions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Springer, Ronald D.; Wang, Zheming; Anderko, Andre

Phase equilibria in mixtures containing carbon dioxide, water, and chloride salts have been investigated using a combination of solubility measurements and thermodynamic modeling. The solubility of water in the CO2-rich phase of ternary mixtures of CO2, H2O and NaCl or CaCl2 was determined, using near infrared spectroscopy, at 90 atm and 40 to 100 °C. These measurements fill a gap in the experimental database for CO2 water salt systems, for which phase composition data have been available only for the H2O-rich phases. A thermodynamic model for CO2 water salt systems has been constructed on the basis of the previously developedmore » Mixed-Solvent Electrolyte (MSE) framework, which is capable of modeling aqueous solutions over broad ranges of temperature and pressure, is valid to high electrolyte concentrations, treats mixed-phase systems (with both scCO2 and water present) and can predict the thermodynamic properties of dry and partially water-saturated supercritical CO2 over broad ranges of temperature and pressure. Within the MSE framework the standard-state properties are calculated from the Helgeson-Kirkham-Flowers equation of state whereas the excess Gibbs energy includes a long-range electrostatic interaction term expressed by a Pitzer-Debye-Hückel equation, a virial coefficient-type term for interactions between ions and a short-range term for interactions involving neutral molecules. The parameters of the MSE model have been evaluated using literature data for both the H2O-rich and CO2-rich phases in the CO2 - H2O binary and for the H2O-rich phase in the CO2 - H2O - NaCl / KCl / CaCl2 / MgCl2 ternary and multicompontent systems. The model accurately represents the properties of these systems at temperatures from 0°C to 300 °C and pressures up to ~4000 atm. Further, the solubilities of H2O in CO2-rich phases that are predicted by the model are in agreement with the new measurements for the CO2 - H2O - NaCl and CO2 - H2O - CaCl2 systems. Thus, the model can be used to predict the effect of various salts on the water content and water activity in CO2-rich phases on the basis of parameters determined from the properties of aqueous systems. Given the importance of water activity in CO2-rich phases for mineral reactivity, the model can be used as a foundation for predicting mineral transformations across the entire CO2/H2O composition range from aqueous solution to anhydrous scCO2. An example application using the model is presented which involves the transformation of forsterite to nesquehonite as a function of temperature and water content in the CO2-rich phase.« less

Inverse Opal Photonic Crystals as an Optofluidic Platform for Fast Analysis of Hydrocarbon Mixtures.

PubMed

Xu, Qiwei; Mahpeykar, Seyed Milad; Burgess, Ian B; Wang, Xihua

2018-06-13

Most of the reported optofluidic devices analyze liquid by measuring its refractive index. Recently, the wettability of liquid on various substrates has also been used as a key sensing parameter in optofluidic sensors. However, the above-mentioned techniques face challenges in the analysis of the relative concentration of components in an alkane hydrocarbon mixture, as both refractive indices and wettabilities of alkane hydrocarbons are very close. Here, we propose to apply volatility of liquid as the key sensing parameter, correlate it to the optical property of liquid inside inverse opal photonic crystals, and construct powerful optofluidic sensors for alkane hydrocarbon identification and analysis. We have demonstrated that via evaporation of hydrocarbons inside the periodic structure of inverse opal photonic crystals and observation of their reflection spectra, an inverse opal film could be used as a fast-response optofluidic sensor to accurately differentiate pure hydrocarbon liquids and relative concentrations of their binary and ternary mixtures in tens of seconds. In these 3D photonic crystals, pure chemicals with different volatilities would have different evaporation rates and can be easily identified via the total drying time. For multicomponent mixtures, the same strategy is applied to determine the relative concentration of each component simply by measuring drying time under different temperatures. Using this optofluidic sensing platform, we have determined the relative concentrations of ternary hydrocarbon mixtures with the difference of only one carbon between alkane hydrocarbons, which is a big step toward detailed hydrocarbon analysis for practical use.

FP-LAPW investigation of Al3(Sc1‑xTix) alloys properties in L12 and D022 structures

NASA Astrophysics Data System (ADS)

Khenioui, Youcef; Boulechfar, Rahima; Maazi, Noureddine; Ghemid, Sebti

2018-06-01

The ab-initio calculations based on the density functional theory (DFT) have been performed to study the structural, mechanical, electronic, thermal and thermodynamic properties of Al3Sc and Al3Ti binary compounds and their ternary mixture Al3(Sc1‑xTix) in L12 and D022 structures. The total energy calculations show that the L12 structure is the more stable one. The Al3Sc0.25Ti0.75 undergoes a martensitic transformation and the formation enthalpies and the lattice parameters decrease with increasing concentration x. The elastic constants are determined and the results show that all compounds are mechanically stable and the cubic cells are more easily deformed by shearing than by unidirectional compression. The elastic modulus indicates that the addition of Ti atoms to Al3Sc improves its ductility. The densities of states (DOSs) calculations show the strong spd hybridization which leads to the formation of a pseudo-gap near the Fermi level in ternary alloys. The densities of states at the Fermi level N(EF) confirm the phase stability. The quasi-harmonic Debye model is used to predict the thermal properties such as heat capacity, Debye temperature, Grüneisen parameter and thermal expansion coefficient of the considered alloys. The determination of Gibbs free mixing energy at different concentrations has been used to calculate the T-x diagram.

Phase Relations in Ternary Systems in the Subsolidus Region: Methods to Formulate Solid Solution Equations and to Find Particular Compositions

ERIC Educational Resources Information Center

Alvarez-Montan~o, Victor E.; Farías, Mario H.; Brown, Francisco; Mun~oz-Palma, Iliana C.; Cubillas, Fernando; Castillon-Barraza, Felipe F.

2017-01-01

A good understanding of ternary phase diagrams is required to advance and/or to reproduce experimental research in solid-state and materials chemistry. The aim of this paper is to describe the solutions to problems that appear when studying or determining ternary phase diagrams. A brief description of the principal features shown in phase diagrams…

Investigation of optical properties of ternary Zn-Ti-O thin films prepared by magnetron reactive co-sputtering

NASA Astrophysics Data System (ADS)

Netrvalová, Marie; Novák, Petr; Šutta, Pavol; Medlín, Rostislav

2017-11-01

Zn-Ti-O thin films with different concentrations of titanium were deposited by reactive magnetron co-sputtering in a reactive Ar/O2 atmosphere from zinc and titanium targets. It was found that with increasing Ti content the structure of the films gradually changes from a fully crystalline pure ZnO wurtzite structure with a strongly preferred columnar orientation to an amorphous Zn-Ti-O material with 12.5 at.% Ti. The optical parameters (spectral refractive index and extinction coefficient, optical band gap) and thickness of the films were analysed by the combined evaluation of ellipsometric measurements and measurements of transmittance on a UV-vis spectrophotometer. For evaluation of optical parameters was used Cody-Lorentz dispersion model.

Bioethanol production optimization: a thermodynamic analysis.

PubMed

Alvarez, Víctor H; Rivera, Elmer Ccopa; Costa, Aline C; Filho, Rubens Maciel; Wolf Maciel, Maria Regina; Aznar, Martín

2008-03-01

In this work, the phase equilibrium of binary mixtures for bioethanol production by continuous extractive process was studied. The process is composed of four interlinked units: fermentor, centrifuge, cell treatment unit, and flash vessel (ethanol-congener separation unit). A proposal for modeling the vapor-liquid equilibrium in binary mixtures found in the flash vessel has been considered. This approach uses the Predictive Soave-Redlich-Kwong equation of state, with original and modified molecular parameters. The congeners considered were acetic acid, acetaldehyde, furfural, methanol, and 1-pentanol. The results show that the introduction of new molecular parameters r and q in the UNIFAC model gives more accurate predictions for the concentration of the congener in the gas phase for binary and ternary systems.

Determination of the design space of the HPLC analysis of water-soluble vitamins.

PubMed

Wagdy, Hebatallah A; Hanafi, Rasha S; El-Nashar, Rasha M; Aboul-Enein, Hassan Y

2013-06-01

Analysis of water-soluble vitamins has been tremendously approached through the last decades. A multitude of HPLC methods have been reported with a variety of advantages/shortcomings, yet, the design space of HPLC analysis of these vitamins was not defined in any of these reports. As per the food and drug administration (FDA), implementing the quality by design approach for the analysis of commercially available mixtures is hypothesized to enhance the pharmaceutical industry via facilitating the process of analytical method development and approval. This work illustrates a multifactorial optimization of three measured plus seven calculated influential HPLC parameters on the analysis of a mixture containing seven common water-soluble vitamins (B1, B2, B6, B12, C, PABA, and PP). These three measured parameters are gradient time, temperature, and ternary eluent composition (B1/B2) and the seven calculated parameters are flow rate, column length, column internal diameter, dwell volume, extracolumn volume, %B (start), and %B (end). The design is based on 12 experiments in which, examining of the multifactorial effects of these 3 + 7 parameters on the critical resolution and selectivity, was carried out by systematical variation of all these parameters simultaneously. The 12 basic runs were based on two different gradient time each at two different temperatures, repeated at three different ternary eluent compositions (methanol or acetonitrile or a mixture of both). Multidimensional robust regions of high critical R(s) were defined and graphically verified. The optimum method was selected based on the best resolution separation in the shortest run time for a synthetic mixture, followed by application on two pharmaceutical preparations available in the market. The predicted retention times of all peaks were found to be in good match with the virtual ones. In conclusion, the presented report offers an accurate determination of the design space for critical resolution in the analysis of water-soluble vitamins by HPLC, which would help the regulatory authorities to judge the validity of presented analytical methods for approval. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Hydrogen storage compositions

DOEpatents

Li, Wen; Vajo, John J.; Cumberland, Robert W.; Liu, Ping

2011-04-19

Compositions for hydrogen storage and methods of making such compositions employ an alloy that exhibits reversible formation/deformation of BH.sub.4.sup.- anions. The composition includes a ternary alloy including magnesium, boron and a metal and a metal hydride. The ternary alloy and the metal hydride are present in an amount sufficient to render the composition capable of hydrogen storage. The molar ratio of the metal to magnesium and boron in the alloy is such that the alloy exhibits reversible formation/deformation of BH.sub.4.sup.- anions. The hydrogen storage composition is prepared by combining magnesium, boron and a metal to prepare a ternary alloy and combining the ternary alloy with a metal hydride to form the hydrogen storage composition.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yanli; Juranek, Stefan; Li, Haitao

Here we report on a 3.0 {angstrom} crystal structure of a ternary complex of wild-type Thermus thermophilus argonaute bound to a 5'-phosphorylated 21-nucleotide guide DNA and a 20-nucleotide target RNA containing cleavage-preventing mismatches at the 10-11 step. The seed segment (positions 2 to 8) adopts an A-helical-like Watson-Crick paired duplex, with both ends of the guide strand anchored in the complex. An arginine, inserted between guide-strand bases 10 and 11 in the binary complex, locking it in an inactive conformation, is released on ternary complex formation. The nucleic-acid-binding channel between the PAZ- and PIWI-containing lobes of argonaute widens on formationmore » of a more open ternary complex. The relationship of structure to function was established by determining cleavage activity of ternary complexes containing position-dependent base mismatch, bulge and 2'-O-methyl modifications. Consistent with the geometry of the ternary complex, bulges residing in the seed segments of the target, but not the guide strand, were better accommodated and their complexes were catalytically active.« less

Bactericidal action of binary and ternary mixtures of carvacrol, thymol, and eugenol against Listeria innocua.

PubMed

García-García, Rebeca; López-Malo, Aurelio; Palou, Enrique

2011-03-01

The bactericidal effect of 3 natural agents (carvacrol, thymol, and eugenol) was evaluated as well as their binary and ternary mixtures on Listeria innocua inactivation in liquid model systems. Minimal bactericidal concentrations (MBC) of these agents were determined, and then binary and ternary mixtures were evaluated. Culture media were inoculated with L. innocua and incubated for 72 h at 35 °C. Turbidity of studied systems were determined every 24 h. The most effective individual antimicrobial agent was carvacrol, followed by thymol and then eugenol with MBCs of 150, 250, and 450 mg kg(-1), respectively. It was observed that the most effective binary mixture was 75 mg kg(-1) carvacrol and 62.5 mg kg(-1) thymol. Furthermore, the ternary mixture carvacrol-thymol-eugenol in concentrations of 75, 31.25, and 56.25 mg kg(-1), correspondingly, was the most effective for L. innocua inactivation. Several binary and ternary mixtures of these 3 natural antimicrobial agents worked adequately to inactivate L. innocua.

Temperature Dependence of Densities and Excess Molar Volumes of the Ternary Mixture (1-Butanol + Chloroform + Benzene) and its Binary Constituents (1-Butanol + Chloroform and 1-Butanol + Benzene)

NASA Astrophysics Data System (ADS)

Smiljanić, Jelena D.; Kijevčanin, Mirjana Lj.; Djordjević, Bojan D.; Grozdanić, Dušan K.; Šerbanović, Slobodan P.

2008-04-01

Densities ρ of the 1-butanol + chloroform + benzene ternary mixture and the 1-butanol + chloroform and 1-butanol + benzene binaries have been measured at six temperatures (288.15, 293.15, 298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure, using an oscillating U-tube densimeter. From these densities, excess molar volumes ( V E) were calculated and fitted to the Redlich Kister equation for all binary mixtures and to the Nagata and Tamura equation for the ternary system. The Radojković et al. equation has been used to predict excess molar volumes of the ternary mixtures. Also, V E data of the binary systems were correlated by the van der Waals (vdW1) and Twu Coon Bluck Tilton (TCBT) mixing rules coupled with the Peng Robinson Stryjek Vera (PRSV) equation of state. The prediction and correlation of V E data for the ternary system were performed by the same models.

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

PubMed Central

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

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

PubMed

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.

Characterization of the Ternary Compound Pd5Pt3Ni2 for PEMFC Cathode Electrocatalysts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jarvis, Karalee; Zhao, J; Allard Jr, Lawrence Frederick

2010-01-01

Research on proton exchange membrane fuel cells (PEMFC) has increased over the last decade due to an increasing demand for alternative energy solutions. Most PEMFCs use Pt on carbon support as electrocatalysts for oxygen reduction reactions (ORR) [1]. Due to the high cost of Pt, there is a strong drive to develop less expensive catalysts that meet or exceed the performance of Pt. Binary and ternary Pt alloys with less expensive metals are a possible route [1]. In this work, a ternary alloy with composition Pd5Pt3Ni2 was studied as a potential cathode material. Preliminary results showed similar catalytic performance tomore » pure Pt in single-cell tests. However, to enhance its performance, it is necessary to understand how this ternary catalyst behaves during fuel cell operation. Various electron microscopy techniques were used to characterize the ternary Pd5Pt3Ni2 catalysts within the membrane-electrode assembly (MEA) both before and after fuel cell operation.« less

Effect of Ni-Co Ternary Molten Salt Catalysts on Coal Catalytic Pyrolysis Process

NASA Astrophysics Data System (ADS)

Cui, Xin; Qi, Cong; Li, Liang; Li, Yimin; Li, Song

2017-08-01

In order to facilitate efficient and clean utilization of coal, a series of Ni-Co ternary molten salt crystals are explored and the catalytic pyrolysis mechanism of Datong coal is investigated. The reaction mechanisms of coal are achieved by thermal gravimetric analyzer (TGA), and a reactive kinetic model is constructed. The microcosmic structure and macerals are observed by scanning electron microscope (SEM). The catalytic effects of ternary molten salt crystals at different stages of pyrolysis are analyzed. The experimental results show that Ni-Co ternary molten salt catalysts have the capability to bring down activation energy required by pyrolytic reactions at its initial phase. Also, the catalysts exert a preferable catalytic action on macromolecular structure decomposition and free radical polycondensation reactions. Furthermore, the high-temperature condensation polymerization is driven to decompose further with a faster reaction rate by the additions of Ni-Co ternary molten salt crystal catalysts. According to pyrolysis kinetic research, the addition of catalysts can effectively decrease the activation energy needed in each phase of pyrolysis reaction.

The Cu-Li-Sn Phase Diagram: Isopleths, Liquidus Projection and Reaction Scheme

PubMed Central

Flandorfer, Hans

2016-01-01

The Cu-Li-Sn phase diagram was constructed based on XRD and DTA data of 60 different alloy compositions. Eight ternary phases and 14 binary solid phases form 44 invariant ternary reactions, which are illustrated by a Scheil-Schulz reaction scheme and a liquidus projection. Phase equilibria as a function of concentration and temperature are shown along nine isopleths. This report together with an earlier publication of our group provides for the first time comprehensive investigations of phase equilibria and respective phase diagrams. Most of the phase equilibria could be established based on our experimental results. Only in the Li-rich part where many binary and ternary compounds are present estimations had to be done which are all indicated by dashed lines. A stable ternary miscibility gap could be found which was predicted by modelling the liquid ternary phase in a recent work. The phase diagrams are a crucial input for material databases and thermodynamic optimizations regarding new anode materials for high-power Li-ion batteries. PMID:27788175

Ternary boride product and process

NASA Technical Reports Server (NTRS)

Clougherty, Edward V. (Inventor)

1976-01-01

A hard, tough, strong ceramic body is formed by hot pressing a mixture of a powdered metal and a powdered metal diboride. The metal employed is zirconium, titanium or hafnium and the diboride is the diboride of a different member of the same group of zirconium, titanium or hafnium to form a ternary composition. During hot pressing at temperatures above about 2,000.degree.F., a substantial proportion of acicular ternary monoboride is formed.

Insight Into the Role of PC71BM on Enhancing the Photovoltaic Performance of Ternary Organic Solar Cells.

PubMed

Wang, Bei; Fu, Yingying; Yan, Chi; Zhang, Rui; Yang, Qingqing; Han, Yanchun; Xie, Zhiyuan

2018-01-01

The development of non-fullerene acceptor molecules have remarkably boosted power conversion efficiency (PCE) of polymer solar cells (PSCs) due to the improved spectral coverage and reduced energy loss. An introduction of fullerene molecules into the non-fullerene acceptor-based blend may further improve the photovoltaic performance of the resultant ternary PSCs. However, the underlying mechanism is still debatable. Herein, the ternary PSCs based on PBDB-T:ITIC:PC 71 BM blend were fabricated and its PCE was increased to 10.2% compared to 9.2% for the binary PBDB-T:ITIC devices and 8.1% for the PBDB-T:PC 71 BM PSCs. Systematic investigation was carried out to disclose the effect of PC 71 BM on the blend morphology and charge transport behavior. It is found that the PC 71 BM tends to intermix with the PBDB-T donor compared to the ITIC counterpart. A small amount of PC 71 BM in the ternary blend is helpful for ITIC to aggregate and form efficient electron-transport pathways. Accordingly, the electron mobility is increased and the density of electron traps is decreased in the ternary blend in comparison with the PBDB-T:ITIC blend. Finally, the suppressed bimolecular recombination and enhanced charge collection lead to high PCE for the ternary solar cells.

Preparation and properties of graphene oxide-regenerated cellulose/polyvinyl alcohol hydrogel with pH-sensitive behavior.

PubMed

Rui-Hong, Xie; Peng-Gang, Ren; Jian, Hui; Fang, Ren; Lian-Zhen, Ren; Zhen-Feng, Sun

2016-03-15

In this study, graphene oxide reinforced regenerated cellulose/polyvinyl alcohol (GO-RCE/PVA) ternary hydrogels were successfully prepared via a repeated freezing and thawing method in NaOH/urea aqueous solution. The effect of GO content on the mechanical properties, swelling behavior, water content of composite hydrogels was investigated. It was found that the mechanical properties of GO-RCE/PVA ternary hydrogels were largely enhanced relative to RCE/PVA hydrogels. With the addition of 1.0wt% GO, the tensile strength was increased by 40.4% from 0.52MPa to 0.73MPa, accompanied by the increase of the elongation at break (from 103% to 238%). Meanwhile, GO-RCE/PVA ternary hydrogels performed the excellent pH-sensitivity, and the higher pH leaded to higher swelling ratio. With 0.8wt% GO loading, the swelling ratio of GO-RCE/PVA ternary hydrogel was improved from 150% (pH=2) to 310% (pH=14). In addition, a slight increase in the water content of the ternary hydrogel was achieved with increasing concentrations of GO. It is believed that this novel ternary hydrogels is a promising material in the application of biomedical engineering and intelligent devices. Copyright © 2015 Elsevier Ltd. All rights reserved.

Thermodynamic Simulation of Viscosity of TiO2-Ti2O3-CaO Ternary Slag

NASA Astrophysics Data System (ADS)

Zhang, P.; Ma, W. H.; Zhang, S. J.; Lei, Y.; Wen, J. H.

2017-12-01

The viscosity of high titanium slag at high temperature is one of the key factors of slag-iron separation. Based on the Einstein-Roscoe equation, thermodynamic simulation of viscosity of TiO2-Ti2O3-CaO ternary slag is studied by using FactSage® software, and the effects of temperature, CaO content and solid-phase particles on the viscosity of slag were studied. The results show that the increase of CaO content has the effect of reducing melting temperature and viscosity of TiO2-Ti2O3-CaO ternary slag. After the TiO2-Ti2O3-CaO ternary slag is completely melted, the increase of temperature has little effect on viscosity of slag, and the viscosity is about 110~125mPa·s. When the temperature is lower than melting temperature, TiO2-Ti2O3-CaO ternary slag will precipitate solid-phase particles, and the precipitation process is carried out in stages, and with the decrease of temperature, the precipitation will increase and the viscosity will sharply increase. TiO2-Ti2O3-CaO ternary titanium slag has obvious characteristics of short slag.

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

PubMed

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.

The Dynamics of the Human Leukocyte Antigen Head Domain Modulates Its Recognition by the T-Cell Receptor.

PubMed

García-Guerrero, Estefanía; Pérez-Simón, José Antonio; Sánchez-Abarca, Luis Ignacio; Díaz-Moreno, Irene; De la Rosa, Miguel A; Díaz-Quintana, Antonio

2016-01-01

Generating the immune response requires the discrimination of peptides presented by the human leukocyte antigen complex (HLA) through the T-cell receptor (TCR). However, how a single amino acid substitution in the antigen bonded to HLA affects the response of T cells remains uncertain. Hence, we used molecular dynamics computations to analyze the molecular interactions between peptides, HLA and TCR. We compared immunologically reactive complexes with non-reactive and weakly reactive complexes. MD trajectories were produced to simulate the behavior of isolated components of the various p-HLA-TCR complexes. Analysis of the fluctuations showed that p-HLA binding barely restrains TCR motions, and mainly affects the CDR3 loops. Conversely, inactive p-HLA complexes displayed significant drop in their dynamics when compared with its free versus ternary forms (p-HLA-TCR). In agreement, the free non-reactive p-HLA complexes showed a lower amount of salt bridges than the responsive ones. This resulted in differences between the electrostatic potentials of reactive and inactive p-HLA species and larger vibrational entropies in non-elicitor complexes. Analysis of the ternary p-HLA-TCR complexes also revealed a larger number of salt bridges in the responsive complexes. To summarize, our computations indicate that the affinity of each p-HLA complex towards TCR is intimately linked to both, the dynamics of its free species and its ability to form specific intermolecular salt-bridges in the ternary complexes. Of outstanding interest is the emerging concept of antigen reactivity involving its interplay with the HLA head sidechain dynamics by rearranging its salt-bridges.

Application of finite inverse gas chromatography in hypromellose acetate succinate-water-acetone systems.

PubMed

Chiu, Sheng-Wei; Sturm, Derek R; Moser, Justin D; Danner, Ronald P

2016-09-30

A modification of a GC was developed to investigate both infinitely dilute and finite concentrations of solvents in polymers. Thermodynamic properties of hypromellose acetate succinate (HPMCAS-L)-acetone-water systems are important for the optimization of spray-drying processes used in pharmaceutical manufacturing of solid dispersion formulations. These properties, at temperatures below the glass transition temperature, were investigated using capillary column inverse gas chromatography (CCIGC). Water was much less soluble in the HPMCAS-L than acetone. Experiments were also conducted at infinitely dilute concentrations of one of the solvents in HPMCAS-L that was already saturated with the other solvent. Overall the partitioning of the water was not significantly affected by the presence of either water or acetone in the polymer. The acetone partition coefficient decreased as either acetone or water was added to the HPMCAS-L. A representation of the HPMCAS-L structure in terms of UNIFAC groups has been developed. With these groups, the UNIFAC-vdw-FV model did a reasonable job of predicting the phase equilibria in the binary and ternary systems. The Flory-Huggins correlation with fitted interaction parameters represented the data well. Copyright © 2016 Elsevier B.V. All rights reserved.

Ion and Electron Interactions at Thermal and Suprathermal Energies

DTIC Science & Technology

1989-09-30

example, upper limits to the heats of formation of HPO, H2 PO , PCH 2 + and HCP have been obtained. The details are given in the research paper... formation requires that electronegative gases (such as O , halogens, chlorofluorocarbonsI be present. A multitude of excited states of A, and B2 and...6lal. A ’, -- A + B, Mutual neutralization The ternary process 6(b) c:ould ’esilt in the 6ihl. A’ - B_ - M- Ternjrv ionic formation of AB A- B. , +M

Materials-Process Interactions in Ternary Alloy Semiconductors.

DTIC Science & Technology

1984-08-01

high, the surface potential can be * modulated . PECVD SiO. appears to be a viable candidate as a gate dielectric for * Irf ,fO-4A)s MISFETs...it is desirable to integrate the detectors with circuits capable of performing signal processing functions. These circuits can either be fabricated in...to be a major problem in In0. 5 3Ga 0.* 47 s. 25 S. . . . . 13821 -1 R I (a) CROSS SECTION KEYBOARD 210M ANNEALING CHAMBER GATE TRIGG TRIAC

Exploiting Cross-sensitivity by Bayesian Decoding of Mixed Potential Sensor Arrays

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreller, Cortney

LANL mixed-potential electrochemical sensor (MPES) device arrays were coupled with advanced Bayesian inference treatment of the physical model of relevant sensor-analyte interactions. We demonstrated that our approach could be used to uniquely discriminate the composition of ternary gas sensors with three discreet MPES sensors with an average error of less than 2%. We also observed that the MPES exhibited excellent stability over a year of operation at elevated temperatures in the presence of test gases.

Evaluation of the individuality of white rot macro fungus for the decolorization of synthetic dye.

PubMed

Pandey, Priyanka; Singh, Ram Praksh; Singh, Kailash Nath; Manisankar, Paramasivam

2013-01-01

A biosorbent was developed by simple dried Agaricus bisporus (SDAB) and effectively used for the biosorption of cationic dyes, Crystal Violet and Brilliant Green. For the evaluation of the biosorbent system, all the batch equilibrium parameters like pH, biomass dose, contact time, and temperature were optimized to determine the decolorization efficiency of the biosorbent. The maximum yields of dye removal were achieved at pH 4.0 for Crystal Violet (CV) and pH 5.0 for Brilliant Green (BG), which are closer to their natural pH also. Equilibrium was established at 60 and 40 min for CV and BG, respectively. Pseudo first-order, pseudo second-order, and intraparticle-diffusion kinetic models were studied at different temperatures. Isotherm models such as Freundlich, Langmuir, and Dubinin-Radushkevich were also studied. Biosorption processes were successfully described by Langmuir isotherm model and the pseudo second-order kinetic model. The biosorption capacity of A. bisporus over CV and BG were found as 21.74 and 12.16 mg gm(-1). Thermodynamic parameters indicated that the CV and BG dye adsorption onto A. bisporus is spontaneous and exothermic in the single and ternary systems. Scanning electron microscopy, X-ray diffraction, and Fourier transform infrared spectroscopy were used for the surface morphology, crystalline structure of biosorbent, and dye-biosorbent interaction, respectively. This analysis of the biosorption data confirmed that these biosorption processes are ecofriendly and economical. Thus, this biomass system may be useful for the removal of contaminating cationic dyes.

Role of large thermal fluctuations and magnesium ions in t-RNA selectivity of the ribosome

PubMed Central

Guo, Zuojun; Gibson, Meghan; Sitha, Sanyasi; Chu, Steven; Mohanty, Udayan

2011-01-01

The fidelity of translation selection begins with the base pairing of codon-anticodon complex between the m-RNA and tRNAs. Binding of cognate and near-cognate tRNAs induces 30S subunit of the ribosome to wrap around the ternary complex, EF-Tu(GTP)aa-tRNA. We have proposed that large thermal fluctuations play a crucial role in the selection process. To test this conjecture, we have developed a theoretical technique to determine the probability that the ternary complex, as a result of large thermal fluctuations, forms contacts leading to stabilization of the GTPase activated state. We argue that the configurational searches for such processes are in the tail end of the probability distribution and show that the probability for this event is localized around the most likely configuration. Small variations in the repositioning of cognate relative to near-cognate complexes lead to rate enhancement of the cognate complex. The binding energies of over a dozen unique site-bound magnesium structural motifs are investigated and provide insights into the nature of interaction of divalent metal ions with the ribosome. PMID:21368154

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

NASA Astrophysics Data System (ADS)

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.

Preparation of proton conducting membranes containing bifunctional titania nanoparticles

NASA Astrophysics Data System (ADS)

Aslan, Ayşe; Bozkurt, Ayhan

2013-07-01

Throughout this work, the synthesis and characterization of novel proton conducting nanocomposite membranes including binary and ternary mixtures of sulfated nano-titania (TS), poly(vinyl alcohol) (PVA), and nitrilotri(methyl phosphonic acid) (NMPA) are discussed. The materials were produced by means of two different approaches where in the first, PVA and TS (10-15 nm) were admixed to form a binary system. The second method was the ternary nanocomposite membranes including PVA/TS/NMPA that were prepared at several compositions to get PVA-TS-(NMPA) x . The interaction of functional nano particles and NMPA in the host matrix was explored by FT-IR spectroscopy. The homogeneous distribution of bifunctional nanoparticles in the membrane was confirmed by SEM micrographs. The spectroscopic measurements and water/methanol uptake studies suggested a complexation between PVA and NMPA, which inhibited the leaching of the latter. The thermogravimetry analysis results verified that the presence of TS in the composite membranes suppressed the formation of phosphonic acid anhydrides up to 150 °C. The maximum proton conductivity has been measured for PVA-TS-(NMPA)3 as 0.003 S cm-1 at 150 °C.

Human topoisomerase I poisoning: docking protoberberines into a structure-based binding site model

NASA Astrophysics Data System (ADS)

Kettmann, Viktor; Košt'álová, Daniela; Höltje, Hans-Dieter

2004-12-01

Using the X-ray crystal structure of the human topoisomerase I (top1) - DNA cleavable complex and the Sybyl software package, we have developed a general model for the ternary cleavable complex formed with four protoberberine alkaloids differing in the substitution on the terminal phenyl rings and covering a broad range of the top1-poisoning activities. This model has the drug intercalated with its planar chromophore between the -1 and +1 base pairs flanking the cleavage site, with the nonplanar portion pointing into the minor groove. The ternary complexes were geometry-optimized and relative interaction energies, computed by using the Tripos force field, were found to rank in correct order the biological potency of the compounds; in addition, the model is also consistent with the top1-poisoning inactivity of berberine, a major prototype of the protoberberine alkaloids. The model might serve as a rational basis for elaboration of the most active compound as a lead structure, in order to develop more potent top1 poisons as next generation anti-cancer drugs.

Competition and cooperativity between tetrel bond and chalcogen bond in complexes involving F2CX (X = Se and Te)

NASA Astrophysics Data System (ADS)

Guo, Xin; Liu, Yan-Wen; Li, Qing-Zhong; Li, Wen-Zuo; Cheng, Jian-Bo

2015-01-01

F2CX (X = Se and Te) have two Lewis acid sites of σ-hole and π-hole located respectively in the vicinity of X and C ends, participating in the chalcogen and tetrel bonds with HCN and NH3, respectively. F2CSe forms a stronger tetrel bond, while F2CTe forms a stronger chalcogen bond. F2CX shows weaker tetrel and chalcogen bonds in the ternary system, exhibiting anticooperativity with some different features from positive one. The nature of two interactions and the origin of anticooperativity have been analyzed by means of energy decomposition, molecular electrostatic potential, and orbital interaction.

Phase separation in an exactly solvable model binary solution with three-body interactions and intermolecular bonding.

PubMed

Lungu, Radu P; Huckaby, Dale A; Buzatu, Florin D

2006-02-01

A model is presented in which the bonds of a honeycomb lattice are covered by rodlike molecules of types AA and BB, molecular ends near a common site having both three-body interactions and orientation-dependent bonding between two A molecular ends and between an A and a B molecular end. Phase diagrams corresponding to the separation into AA-rich and BB-rich phases are calculated exactly. Depending on the relative strengths of the interactions, one of several qualitatively different types of phase diagrams can result, including diagrams containing phenomena such as a double critical point or two separate asymmetric closed loops. The model is essentially a limiting case of a previously considered ternary solution model, and it is equivalent to a two-component system of interacting A and B molecules on the sites of a kagomé lattice.

E2 enzyme inhibition by stabilization of a low affinity interface with ubiquitin

PubMed Central

St-Cyr, Daniel J.; Ziemba, Amy; Garg, Pankaj; Plamondon, Serge; Auer, Manfred; Sidhu, Sachdev; Marinier, Anne; Kleiger, Gary; Tyers, Mike; Sicheri, Frank

2014-01-01

Weak protein interactions between ubiquitin and the ubiquitin-proteasome system (UPS) enzymes that mediate its covalent attachment to substrates serve to position ubiquitin for optimal catalytic transfer. We show that a small molecule inhibitor of the E2 ubiquitin conjugating enzyme Cdc34A, called CC0651, acts by trapping a weak interaction between ubiquitin and the E2 donor ubiquitin binding site. A structure of the ternary CC0651-Cdc34A-ubiquitin complex reveals that the inhibitor engages a composite binding pocket formed from Cdc34A and ubiquitin. CC0651 also suppresses the spontaneous hydrolysis rate of the Cdc34A-ubiquitin thioester, without overtly affecting the interaction between Cdc34A and the RING domain subunit of the E3 enzyme. Stabilization of the numerous other weak interactions between ubiquitin and UPS enzymes by small molecules may be a feasible strategy to selectively inhibit different UPS activities. PMID:24316736

Crystalline structure of Cu4SSe

NASA Astrophysics Data System (ADS)

Amiraslanov, I. R.; Alieva, N. A.; Guseinov, G. G.

2016-12-01

Ternary compound Cu4SSe has been first synthesized by alloying the Cu, S, and Se elements taken in stoichiometric ratios. An X-ray diffraction study of polycrystalline samples has revealed the synthesized material to be crystallized into the trigonal system with unit-cell parameters a = 4.021(1) Å, c = 6.838(1) Å, and V = 95.75(4) Å3; sp. gr. P bar 3 m1; Z = 1; D x = 6.333(3) g/cm3. The crystal structure has been solved and refined to the reliability factor R Bragg = 0.40%.

Peculiarities of Gamma-Induced Optical Effects in Ternary Systems of Amorphous Chalcogenide Semiconductors

DTIC Science & Technology

2001-06-01

compactness and bonds concentration into the mechanism of RIOE must be taken into account using the parameter o ) [7]: o =C6, (2) where C- concentration of main...section, in contrast to As2S3-Ge2S3, the characters of ATmax(Z) and 8(Z) dependencies mismatch. 25 , 6 20 - - - 15 - 4 o 6 10 ) 2 --- At 5 -4-A 0...as well as by the origin of constituent chemical elements. Acknowledgement I would like to thank Professor 0. Shpotyuk for his encouragement and the

High-pressure CVD Growth of InN and Indium-rich Group III-nitride Compound Semiconductors for Novel Mid- and Far-infrared Detectors and Emitters

DTIC Science & Technology

2010-02-01

conditions. The TMI and trimethylgallium ( TMG ) precursors are injected simultaneously c) growth surface response via PARS signal The link between...ternary or quaternary alloys such as InGaN or InGaAlN is illustrated in Fig. 10. Here, the injection of the metal precursors, TMI and TMG , are separated...digital InGaN alloy formation, for the control of phase segregations, as well as to adjust the injection parameter to the different TMI and TMG growth

All-optical 10Gb/s ternary-CAM cell for routing look-up table applications.

PubMed

Mourgias-Alexandris, George; Vagionas, Christos; Tsakyridis, Apostolos; Maniotis, Pavlos; Pleros, Nikos

2018-03-19

We experimentally demonstrate the first all-optical Ternary-Content Addressable Memory (T-CAM) cell that operates at 10Gb/s and comprises two monolithically integrated InP Flip-Flops (FF) and a SOA-MZI optical XOR gate. The two FFs are responsible for storing the data bit and the ternary state 'X', respectively, with the XOR gate used for comparing the stored FF-data and the search bit. The experimental results reveal error-free operation at 10Gb/s for both Write and Ternary Content Addressing of the T-CAM cell, indicating that the proposed optical T-CAM cell could in principle lead to all-optical T-CAM-based Address Look-up memory architectures for high-end routing applications.

Thermodiffusion in Ternary Mixtures of Water/Ethanol/Triethylene Glycol: First Report on the DCMIX3-Experiments Performed on the International Space Station

NASA Astrophysics Data System (ADS)

Triller, T.; Bataller, H.; Bou-Ali, M. M.; Braibanti, M.; Croccolo, F.; Ezquerro, J. M.; Galand, Q.; Gavaldà, Jna.; Lapeira, E.; Laverón-Simavilla, A.; Lyubimova, T.; Mialdun, A.; Zárate, J. M. Ortiz de; Rodríguez, J.; Ruiz, X.; Ryzhkov, I. I.; Shevtsova, V.; Vaerenbergh, S. Van; Köhler, W.

2018-05-01

We report on thermodiffusion experiments conducted on the International Space Station ISS during fall 2016. These experiments are part of the DCMIX (Diffusion and thermodiffusion Coefficients Measurements in ternary Mixtures) project, which aims at establishing a reliable data base of non-isothermal transport coefficients for selected ternary liquid mixtures. The third campaign, DCMIX3, focuses on aqueous systems with water/ethanol/triethylene glycol as an example, where sign changes of the Soret coefficient have already been reported for certain binary subsystems. Investigations have been carried out with the SODI (Selectable Optical Diagnostics Instrument) instrument, a Mach-Zehnder interferometer set up inside the Microgravity Science Glovebox in the Destiny Module of the ISS. Concentration changes within the liquids have been monitored in response to an external temperature gradient using phase-stepping interferometry. The complete data set has been made available in spring 2017. Due to additionally available measurement time, it was possible to collect a complete data set at 30∘C and an almost complete data set at 25∘C, which significantly exceeds the originally envisaged measurements at a single temperature only. All samples could be measured successfully. The SODI instrument and the DCMIX experiments have proven reliable and robust, allowing to extract meaningful data even in case of unforeseen laser instabilities. First assessments of the data quality have revealed six out of 31 runs with some problems in image contrast and/or phase step stability that will require more sophisticated algorithms. This publication documents all relevant parameters of the conducted experiments and also events that might have an influence on the final results. The compiled information is intended to serve as a starting point for all following data evaluations.

Predicting solubilisation features of ternary phase diagrams of fully dilutable lecithin linker microemulsions.

PubMed

Nouraei, Mehdi; Acosta, Edgar J

2017-06-01

Fully dilutable microemulsions (μEs), used to design self-microemulsifying delivery system (SMEDS), are formulated as concentrate solutions containing oil and surfactants, without water. As water is added to dilute these systems, various μEs are produced (water-swollen reverse micelles, bicontinuous systems, and oil-swollen micelles), without the onset of phase separation. Currently, the formulation dilutable μEs follows a trial and error approach that has had a limited success. The objective of this work is to introduce the use of the hydrophilic-lipophilic-difference (HLD) and net-average-curvature (NAC) frameworks to predict the solubilisation features of ternary phase diagrams of lecithin-linker μEs and the use of these predictions to guide the formulation of dilutable μEs. To this end, the characteristic curvatures (Cc) of soybean lecithin (surfactant), glycerol monooleate (lipophilic linker) and polyglycerol caprylate (hydrophilic linker) and the equivalent alkane carbon number (EACN) of ethyl caprate (oil) were obtained via phase scans with reference surfactant-oil systems. These parameters were then used to calculate the HLD of lecithin-linkers-ethyl caprate microemulsions. The calculated HLDs were able to predict the phase transitions observed in the phase scans. The NAC was then used to fit and predict phase volumes obtained from salinity phase scans, and to predict the solubilisation features of ternary phase diagrams of the lecithin-linker formulations. The HLD-NAC predictions were reasonably accurate, and indicated that the largest region for dilutable μEs was obtained with slightly negative HLD values. The NAC framework also predicted, and explained, the changes in microemulsion properties along dilution lines. Copyright © 2017 Elsevier Inc. All rights reserved.

Flight Experiments of Physical Vapor Transport of ZnSe: Growth of Crystals in Various Convective Conditions

NASA Technical Reports Server (NTRS)

Su, Ching-Hua

2015-01-01

A low gravity material experiment will be performed in the Material Science Research Rack (MSRR) on International Space Station (ISS). The flight experiment will conduct crystal growths of ZnSe and related ternary compounds, such as ZnSeS and ZnSeTe, by physical vapor transport (PVT). The main objective of the project is to determine the relative contributions of gravity-driven fluid flows to the compositional distribution, incorporation of impurities and defects, and deviation from stoichiometry observed in the grown crystals as results of buoyancy-driven convection and growth interface fluctuations caused by irregular fluid-flows on Earth. The investigation consists of extensive ground-based experimental and theoretical research efforts and concurrent flight experimentation. The objectives of the ground-based studies are (1) obtain the experimental data and conduct the analyses required to define the optimum growth parameters for the flight experiments, (2) perfect various characterization techniques to establish the standard procedure for material characterization, (3) quantitatively establish the characteristics of the crystals grown on Earth as a basis for subsequent comparative evaluations of the crystals grown in a low-gravity environment and (4) develop theoretical and analytical methods required for such evaluations. ZnSe and related ternary compounds have been grown by vapor transport technique with real time in-situ non-invasive monitoring techniques. The grown crystals have been characterized extensively by various techniques to correlate the grown crystal properties with the growth conditions. This talk will focus on the ground-based studies on the PVT crystal growth of ZnSe and related ternary compounds, especially the effects of different growth orientations related to gravity direction on the grown crystals.

Thermodiffusion in Ternary Mixtures of Water/Ethanol/Triethylene Glycol: First Report on the DCMIX3-Experiments Performed on the International Space Station

NASA Astrophysics Data System (ADS)

Triller, T.; Bataller, H.; Bou-Ali, M. M.; Braibanti, M.; Croccolo, F.; Ezquerro, J. M.; Galand, Q.; Gavaldà, Jna.; Lapeira, E.; Laverón-Simavilla, A.; Lyubimova, T.; Mialdun, A.; Zárate, J. M. Ortiz de; Rodríguez, J.; Ruiz, X.; Ryzhkov, I. I.; Shevtsova, V.; Vaerenbergh, S. Van; Köhler, W.

2018-02-01

We report on thermodiffusion experiments conducted on the International Space Station ISS during fall 2016. These experiments are part of the DCMIX (Diffusion and thermodiffusion Coefficients Measurements in ternary Mixtures) project, which aims at establishing a reliable data base of non-isothermal transport coefficients for selected ternary liquid mixtures. The third campaign, DCMIX3, focuses on aqueous systems with water/ethanol/triethylene glycol as an example, where sign changes of the Soret coefficient have already been reported for certain binary subsystems. Investigations have been carried out with the SODI (Selectable Optical Diagnostics Instrument) instrument, a Mach-Zehnder interferometer set up inside the Microgravity Science Glovebox in the Destiny Module of the ISS. Concentration changes within the liquids have been monitored in response to an external temperature gradient using phase-stepping interferometry. The complete data set has been made available in spring 2017. Due to additionally available measurement time, it was possible to collect a complete data set at 30∘C and an almost complete data set at 25∘C, which significantly exceeds the originally envisaged measurements at a single temperature only. All samples could be measured successfully. The SODI instrument and the DCMIX experiments have proven reliable and robust, allowing to extract meaningful data even in case of unforeseen laser instabilities. First assessments of the data quality have revealed six out of 31 runs with some problems in image contrast and/or phase step stability that will require more sophisticated algorithms. This publication documents all relevant parameters of the conducted experiments and also events that might have an influence on the final results. The compiled information is intended to serve as a starting point for all following data evaluations.

Fabrication of novel ternary Au/CeO2@g-C3N4 nanocomposite: kinetics and mechanism investigation of 4-nitrophenol reduction, and benzyl alcohol oxidation

NASA Astrophysics Data System (ADS)

Kohantorabi, Mona; Gholami, Mohammad Reza

2018-06-01

Au nanoparticles supported on cerium oxide/graphitic carbon nitride (CeO2@g-C3N4) was synthesized and used as heterogeneous catalyst in redox reaction. The catalyst was characterized by different techniques such as FT-IR, XRD, FE-SEM, EDS, TEM, BET, TGA, and ICP. The as-prepared ternary nanocomposite was used as an effective catalyst for the reduction of toxic 4-nitrophenol to useful 4-aminophenol by NaBH4. The rate constant value of reduction reaction reached up to 0.106 s-1 by Au/CeO2@g-C3N4, which was 3.8, and 8.8 times higher than that of Au@CeO2 (0.028 s-1), and Au@g-C3N4 (0.012 s-1) nanocomposites, respectively. The superior catalytic performance of as-prepared catalyst in 4-NP reduction can be attributed to synergistic effect between Au nanoparticles and CeO2@g-C3N4 support, and efficient electron transfer. The reduction reaction was carried out at different temperatures, and the energy of activation ({Ea}), and thermodynamic parameters including, activation of entropy (Δ S^ ≠), enthalpy (Δ H^ ≠), and Gibbs free energy (Δ G^ ≠) were determined. Additionally, the mechanism of reaction was studied in details, and equilibrium constants of 4-NP ( K 4-NP), and {BH}4^{ - } ({K_{{BH}4^{{ - }} }}) were calculated using Langmuir-Hinshelwood model. Furthermore, this nanocomposite exhibited excellent catalytic activity in oxidation of benzyl alcohol by molecular oxygen as a green oxidant. This study revealed that the ternary Au/CeO2@g-C3N4 nanocomposite is an attractive candidate for catalytic applications.

IGF-1, IGFBP-3 and ALS in adult patients with chronic kidney disease.

PubMed

Lepenies, Julia; Wu, Zida; Stewart, Paul M; Strasburger, Christian J; Quinkler, Marcus

2010-04-01

Insulin-like growth factor I (IGF-1) is for the most part bound in a ternary complex with IGF-binding protein-3 (IGFBP-3) and acid-labile subunit (ALS). This ternary complex is a storage form of IGF-1 in blood and passes not through the renal glomerulus. Little information is available in regard to the components of the ternary complex in adult renal disease. To investigate levels of serum IGF-1, IGFBP-3 and ALS in relation to renal function and extent of proteinuria. We measured IGF-1, IGFBP-3 and ALS concentrations in 137 patients who were investigated due to proteinuria and/or haematuria and/or renal impairment. The patients received renal biopsies and the histological diagnosis was documented. Urinary albumin excretion and relevant clinical parameter were evaluated. IGF-1 showed a highly positive correlation to IGFBP-3 and ALS, and the latter to IGFBP-3. IGF-1, IGFBP-3 and ALS decreased with increasing age. IGF-1 and IGFBP-3 showed no significant change depending on the creatinine clearance. However, ALS decreased with decreasing renal function. In patients with heavy proteinuria ALS levels, but not IGF-1 and IGFBP-3 levels, decreased significantly. Patients with chronic ischaemic renal damage and diabetic glomerulopathy showed higher IGF-1 and IGFBP-3 levels compared to patients with thin glomerular basement membrane disease despite their older age. IGF-1 and IGFBP-3 levels seem to be independent of renal function and severity of proteinuria. However, ALS levels are altered in renal failure and nephrotic syndrome, which may be due to increased renal loss or diminished hepatic production or both. Copyright (c) 2009 Elsevier Ltd. All rights reserved.

Quantitative analyses of bifunctional molecules.

PubMed

Braun, Patrick D; Wandless, Thomas J

2004-05-11

Small molecules can be discovered or engineered to bind tightly to biologically relevant proteins, and these molecules have proven to be powerful tools for both basic research and therapeutic applications. In many cases, detailed biophysical analyses of the intermolecular binding events are essential for improving the activity of the small molecules. These interactions can often be characterized as straightforward bimolecular binding events, and a variety of experimental and analytical techniques have been developed and refined to facilitate these analyses. Several investigators have recently synthesized heterodimeric molecules that are designed to bind simultaneously with two different proteins to form ternary complexes. These heterodimeric molecules often display compelling biological activity; however, they are difficult to characterize. The bimolecular interaction between one protein and the heterodimeric ligand (primary dissociation constant) can be determined by a number of methods. However, the interaction between that protein-ligand complex and the second protein (secondary dissociation constant) is more difficult to measure due to the noncovalent nature of the original protein-ligand complex. Consequently, these heterodimeric compounds are often characterized in terms of their activity, which is an experimentally dependent metric. We have developed a general quantitative mathematical model that can be used to measure both the primary (protein + ligand) and secondary (protein-ligand + protein) dissociation constants for heterodimeric small molecules. These values are largely independent of the experimental technique used and furthermore provide a direct measure of the thermodynamic stability of the ternary complexes that are formed. Fluorescence polarization and this model were used to characterize the heterodimeric molecule, SLFpYEEI, which binds to both FKBP12 and the Fyn SH2 domain, demonstrating that the model is useful for both predictive as well as ex post facto analytical applications.

Copper(II) complexes with uridine, uridine 5'-monophosphate, spermidine, or spermine in aqueous solution.

PubMed

Lomozik, Lechoslaw; Jastrzab, Renata

2003-01-15

Molecular complexes of the types (Urd)H(x)(PA) and (UMP)H(x)(PA) are formed in the uridine (Urd) or uridine 5'-monophosphate (UMP) plus spermidine or spermine systems, as shown by the results of equilibrium and spectral studies. Overall stability constants of the adducts and equilibrium constants of their formation have been determined. An increase in the efficiency of the reaction between the bioligands is observed with increasing length of the polyamine. The pH range of adduct formation is found to coincide with that in which the polyamine is protonated while uridine or its monophosphate is deprotonated. The -NH(x)(+) groups from PA and the N(3) atom of the purine base as well as phosphate groups from the nucleotides have been identified as the significant centres of non-covalent interactions. Compared to cytidine, the pH range of Urd adduct formation is shifted significantly higher due to differences in the protonation constants of the endocyclic N(3) donor atoms of particular nucleosides. Overall stability constants of the Cu(II) complexes with uridine and uridine 5'-monophosphate in ternary systems with spermidine or spermine have been determined. It has been found from spectral data that in the Cu(II) ternary complexes with nucleosides and polyamines the reaction of metallation involves mainly N(3) atoms from the pyrimidine bases, as well as the amine groups of PA. This unexpected type of interaction has been evidenced in the coordination mode of the complexes forming in the Cu-UMP systems including spermidine or spermine. Results of spectral and equilibrium studies indicate that the phosphate groups taking part in metallation are at the same time involved in non-covalent interaction with the protonated polyamine.

On the design of experiments for determining ternary mixture free energies from static light scattering data using a nonlinear partial differential equation

PubMed Central

Wahle, Chris W.; Ross, David S.; Thurston, George M.

2012-01-01

We mathematically design sets of static light scattering experiments to provide for model-independent measurements of ternary liquid mixing free energies to a desired level of accuracy. A parabolic partial differential equation (PDE), linearized from the full nonlinear PDE [D. Ross, G. Thurston, and C. Lutzer, J. Chem. Phys. 129, 064106 (2008)10.1063/1.2937902], describes how data noise affects the free energies to be inferred. The linearized PDE creates a net of spacelike characteristic curves and orthogonal, timelike curves in the composition triangle, and this net governs diffusion of information coming from light scattering measurements to the free energy. Free energy perturbations induced by a light scattering perturbation diffuse along the characteristic curves and towards their concave sides, with a diffusivity that is proportional to the local characteristic curvature radius. Consequently, static light scattering can determine mixing free energies in regions with convex characteristic curve boundaries, given suitable boundary data. The dielectric coefficient is a Lyapunov function for the dynamical system whose trajectories are PDE characteristics. Information diffusion is heterogeneous and system-dependent in the composition triangle, since the characteristics depend on molecular interactions and are tangent to liquid-liquid phase separation coexistence loci at critical points. We find scaling relations that link free energy accuracy, total measurement time, the number of samples, and the interpolation method, and identify the key quantitative tradeoffs between devoting time to measuring more samples, or fewer samples more accurately. For each total measurement time there are optimal sample numbers beyond which more will not improve free energy accuracy. We estimate the degree to which many-point interpolation and optimized measurement concentrations can improve accuracy and save time. For a modest light scattering setup, a sample calculation shows that less than two minutes of measurement time is, in principle, sufficient to determine the dimensionless mixing free energy of a non-associating ternary mixture to within an integrated error norm of 0.003. These findings establish a quantitative framework for designing light scattering experiments to determine the Gibbs free energy of ternary liquid mixtures. PMID:22830693

Origin of selenium–gold interaction in F{sub 2}CSe⋯AuY (Y = CN, F, Cl, Br, OH, and CH{sub 3}): Synergistic effects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Xin; Yang, Yu-Ping; Li, Qing-Zhong, E-mail: liqingzhong1990@sina.com, E-mail: lihaibei@sdu.edu.cn

Selenium–gold interaction plays an important role in crystal materials, molecular self-assembly, and pharmacochemistry involving gold. In this paper, we unveiled the mechanism and nature of selenium–gold interaction by studying complexes F{sub 2}CSe⋯AuY (Y = CN, F, Cl, Br, OH, and CH{sub 3}). The results showed that the formation of selenium–gold interaction is mainly attributed to the charge transfer from the lone pair of Se atom to the Au—Y anti-bonding orbital. Energy decomposition analysis indicated that the polarization energy is nearly equivalent to or exceeds the electrostatic term in the selenium–gold interaction. Interestingly, the chalcogen–gold interaction becomes stronger with the increasemore » of chalcogen atomic mass in F{sub 2}CX⋯AuCN (X = O, S, Se, and Te). The cyclic ternary complexes are formed with the introduction of NH{sub 3} into F{sub 2}CSe⋯AuY, in which selenium–gold interaction is weakened and selenium–nitrogen interaction is strengthened due to the synergistic effects.« less

Communication: Cosolvency and cononsolvency explained in terms of a Flory-Huggins type theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dudowicz, Jacek, E-mail: dudowicz@jfi.uchicago.edu; Freed, Karl F.; Douglas, Jack F.

2015-10-07

Standard Flory-Huggins (FH) theory is utilized to describe the enigmatic cosolvency and cononsolvency phenomena for systems of polymers dissolved in mixed solvents. In particular, phase boundaries (specifically upper critical solution temperature spinodals) are calculated for solutions of homopolymers B in pure solvents and in binary mixtures of small molecule liquids A and C. The miscibility (or immiscibility) patterns for the ternary systems are classified in terms of the FH binary interaction parameters (χ{sub αβ}) and the ratio r = ϕ{sub A}/ϕ{sub C} of the concentrations ϕ{sub A} and ϕ{sub C} of the two solvents. The trends in miscibility are comparedmore » to those observed for blends of random copolymers (A{sub x}C{sub 1−x}) with homopolymers (B) and to those deduced for A/B/C solutions of polymers B in liquid mixtures of small molecules A and C that associate into polymeric clusters (A{sub p}C{sub q}){sub i}, (i = 1, 2, …, ∞). Although the classic FH theory is able to explain cosolvency and cononsolvency phenomena, the theory does not include a consideration of the mutual association of the solvent molecules and the competitive association between the solvent molecules and the polymer. These interactions can be incorporated in refinements of the FH theory, and the present paper provides a foundation for such extensions for modeling the rich thermodynamics of polymers in mixed solvents.« less

Preparation, characterization and luminescence properties of core-shell ternary terbium composites SiO2(600)@Tb(MABA-Si)•L

NASA Astrophysics Data System (ADS)

Ma, Yang-Yang; Li, Wen-Xian; Zheng, Yu-Shan; Bao, Jin-Rong; Li, Yi-Lian; Feng, Li-Na; Yang, Kui-Suo; Qiao, Yan; Wu, An-Ping

2018-03-01

Two novel core-shell structure ternary terbium composites SiO2(600)@Tb(MABA-Si)·L(L:dipy/phen) nanometre luminescence materials were prepared by ternary terbium complexes Tb(MABA-Si)·L2·(ClO4)3·2H2O shell grafted onto the surface of SiO2 microspheres. And corresponding ternary terbium complexes were synthesized using (CONH(CH2)3Si(OCH2CH3)3)2 (denoted as MABA-Si) as first ligand and L as second ligand coordinated with terbium perchlorate. The as-synthesized products were characterized by means of IR spectra, 1HNMR, element analysis, molar conductivity, SEM and TEM. It was found that the first ligand MABA-Si of terbium ternary complex hydrolysed to generate the Si-OH and the Si-OH condensate with the Si-OH on the surface of SiO2 microspheres; then ligand MABA-Si grafted onto the surface of SiO2 microspheres. The diameter of SiO2 core of SiO2(600)@Tb(MABA-Si)·L was approximately 600 nm. Interestingly, the luminescence properties demonstrate that the two core-shell structure ternary terbium composites SiO2(600)Tb(MABA-Si)·L(dipy/phen) exhibit strong emission intensities, which are 2.49 and 3.35 times higher than that of the corresponding complexes Tb(MABA-Si)·L2·(ClO4)3·2H2O, respectively. Luminescence decay curves show that core-shell structure ternary terbium composites have longer lifetime. Excellent luminescence properties enable the core-shell materials to have potential applications in medicine, industry, luminescent fibres and various biomaterials fields.

Assessment of a Novel Ternary Eutectic Chloride Salt for Next Generation High-Temperature Sensible Heat Storage

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vidal, Judith C; Mohan, Gowtham; Venkataraman, Mahesh

A novel ternary eutectic salt mixture for high-temperature sensible heat storage, composed of sodium chloride, potassium chloride and magnesium chloride (NaKMg-Cl) was developed based on a phase diagram generated with FactSage(R). The differential scanning calorimetry (DSC) technique was used to experimentally validate the predicted melting point of the ternary eutectic composition, which was measured as 387 degrees C, in good agreement with the prediction. The ternary eutectic was compared to two binary salts formulated based on prediction of the eutectic composition by FactSage, but unfortunately DSC measurements showed that neither binary salt composition was eutectic. Nonetheless, the measured thermo-physical propertiesmore » of the ternary and the two binary mixtures are compared. Liquid heat capacities of both the ternary and binary salts were determined by using DSC with sapphire as the standard reference. The average heat capacity of the ternary mixture was recorded as 1.18 J g-1 K-1. The mass loss of the molten eutectic salts was studied up to 1000 degrees C using a thermogravimetric analyser in nitrogen, argon and air. The results showed a significant mass loss due to vaporisation in an open system, particularly above 700 degrees C. However, simulation of mass loss in a closed system with an inert cover gas indicates storage temperatures above 700 degrees C may be feasible, and highlights the importance of the design of the storage tank system. In terms of storage material cost, the NaKMg-Cl mixture is approximately 4.5 USD/kWh, which is 60% cheaper than current state-of-the-art nitrate salt mixtures.« less

Preparation, characterization and luminescence properties of core-shell ternary terbium composites SiO2(600)@Tb(MABA-Si)•L.

PubMed

Ma, Yang-Yang; Li, Wen-Xian; Zheng, Yu-Shan; Bao, Jin-Rong; Li, Yi-Lian; Feng, Li-Na; Yang, Kui-Suo; Qiao, Yan; Wu, An-Ping

2018-03-01

Two novel core-shell structure ternary terbium composites SiO 2(600) @Tb(MABA-Si)·L(L:dipy/phen) nanometre luminescence materials were prepared by ternary terbium complexes Tb(MABA-Si)·L 2 ·(ClO 4 ) 3 ·2H 2 O shell grafted onto the surface of SiO 2 microspheres. And corresponding ternary terbium complexes were synthesized using (CONH(CH 2 ) 3 Si(OCH 2 CH 3 ) 3 ) 2 (denoted as MABA-Si) as first ligand and L as second ligand coordinated with terbium perchlorate. The as-synthesized products were characterized by means of IR spectra, 1 HNMR, element analysis, molar conductivity, SEM and TEM. It was found that the first ligand MABA-Si of terbium ternary complex hydrolysed to generate the Si-OH and the Si-OH condensate with the Si-OH on the surface of SiO 2 microspheres; then ligand MABA-Si grafted onto the surface of SiO 2 microspheres. The diameter of SiO 2 core of SiO 2(600) @Tb(MABA-Si)·L was approximately 600 nm. Interestingly, the luminescence properties demonstrate that the two core-shell structure ternary terbium composites SiO 2(600) Tb(MABA-Si)·L(dipy/phen) exhibit strong emission intensities, which are 2.49 and 3.35 times higher than that of the corresponding complexes Tb(MABA-Si)·L 2 ·(ClO 4 ) 3 ·2H 2 O, respectively. Luminescence decay curves show that core-shell structure ternary terbium composites have longer lifetime. Excellent luminescence properties enable the core-shell materials to have potential applications in medicine, industry, luminescent fibres and various biomaterials fields.

Preparation, characterization and luminescence properties of core–shell ternary terbium composites SiO2(600)@Tb(MABA-Si)•L

PubMed Central

Ma, Yang-Yang; Zheng, Yu-Shan; Bao, Jin-Rong; Li, Yi-Lian; Feng, Li-Na; Yang, Kui-Suo; Qiao, Yan; Wu, An-Ping

2018-01-01

Two novel core–shell structure ternary terbium composites SiO2(600)@Tb(MABA-Si)·L(L:dipy/phen) nanometre luminescence materials were prepared by ternary terbium complexes Tb(MABA-Si)·L2·(ClO4)3·2H2O shell grafted onto the surface of SiO2 microspheres. And corresponding ternary terbium complexes were synthesized using (CONH(CH2)3Si(OCH2CH3)3)2 (denoted as MABA-Si) as first ligand and L as second ligand coordinated with terbium perchlorate. The as-synthesized products were characterized by means of IR spectra, 1HNMR, element analysis, molar conductivity, SEM and TEM. It was found that the first ligand MABA-Si of terbium ternary complex hydrolysed to generate the Si–OH and the Si–OH condensate with the Si–OH on the surface of SiO2 microspheres; then ligand MABA-Si grafted onto the surface of SiO2 microspheres. The diameter of SiO2 core of SiO2(600)@Tb(MABA-Si)·L was approximately 600 nm. Interestingly, the luminescence properties demonstrate that the two core–shell structure ternary terbium composites SiO2(600)Tb(MABA-Si)·L(dipy/phen) exhibit strong emission intensities, which are 2.49 and 3.35 times higher than that of the corresponding complexes Tb(MABA-Si)·L2·(ClO4)3·2H2O, respectively. Luminescence decay curves show that core–shell structure ternary terbium composites have longer lifetime. Excellent luminescence properties enable the core–shell materials to have potential applications in medicine, industry, luminescent fibres and various biomaterials fields. PMID:29657773

Comparison of actual vs synthesized ternary phase diagrams for solutes of cryobiological interest☆

PubMed Central

Kleinhans, F.W.; Mazur, Peter

2009-01-01

Phase diagrams are of great utility in cryobiology, especially those consisting of a cryoprotective agent (CPA) dissolved in a physiological salt solution. These ternary phase diagrams consist of plots of the freezing points of increasing concentrations of solutions of cryoprotective agents (CPA) plus NaCl. Because they are time-consuming to generate, ternary diagrams are only available for a small number of CPA's. We wanted to determine whether accurate ternary phase diagrams could be synthesized by adding together the freezing point depressions of binary solutions of CPA/water and NaCl/water which match the corresponding solute molality concentrations in the ternary solution. We begin with a low concentration of a solution of CPA + salt of given R (CPA/salt) weight ratio. Ice formation in that solution is mimicked by withdrawing water from it which increases the concentrations of both the CPA and the NaCl. We compute the individual solute concentrations, determine their freezing points from published binary phase diagrams, and sum the freezing points. These yield the synthesized ternary phase diagram for a solution of given R. They were compared with published experimental ternary phase diagrams for glycerol, dimethyl sulfoxide (DMSO), sucrose, and ethylene glycol (EG) plus NaCl in water. For the first three, the synthesized and experimental phase diagrams agreed closely, with some divergence occurring as wt % concentrations exceeded 30% for DMSO and 55% for glycerol and sucrose. However, in the case of EG there were substantial differences over nearly the entire range of concentrations which we attribute to systematic errors in the experimental EG data. New experimental EG work will be required to resolve this issue. PMID:17350609

Comparison of actual vs. synthesized ternary phase diagrams for solutes of cryobiological interest.

PubMed

Kleinhans, F W; Mazur, Peter

2007-04-01

Phase diagrams are of great utility in cryobiology, especially, those consisting of a cryoprotective agent (CPA) dissolved in a physiological salt solution. These ternary phase diagrams consist of plots of the freezing points of increasing concentrations of solutions of cryoprotective agents (CPA) plus NaCl. Because they are time-consuming to generate, ternary diagrams are only available for a small number of CPAs. We wanted to determine whether accurate ternary phase diagrams could be synthesized by adding together the freezing point depressions of binary solutions of CPA/water and NaCl/water which match the corresponding solute molality concentrations in the ternary solution. We begin with a low concentration of a solution of CPA+salt of given R (CPA/salt) weight ratio. Ice formation in that solution is mimicked by withdrawing water from it which increases the concentrations of both the CPA and the NaCl. We compute the individual solute concentrations, determine their freezing points from published binary phase diagrams, and sum the freezing points. These yield the synthesized ternary phase diagram for a solution of given R. They were compared with published experimental ternary phase diagrams for glycerol, dimethyl sulfoxide (DMSO), sucrose, and ethylene glycol (EG) plus NaCl in water. For the first three, the synthesized and experimental phase diagrams agreed closely, with some divergence occurring as wt% concentrations exceeded 30% for DMSO and 55% for glycerol, and sucrose. However, in the case of EG there were substantial differences over nearly the entire range of concentrations which we attribute to systematic errors in the experimental EG data. New experimental EG work will be required to resolve this issue.

Surface tension isotherms of the dioxane-acetone-water and glycerol-ethanol-water ternary systems

NASA Astrophysics Data System (ADS)

Dzhambulatov, R. S.; Dadashev, R. Kh.; Elimkhanov, D. Z.; Dadashev, I. N.

2016-10-01

The results of the experimental and theoretical studies of the concentration dependence of surface tension of aqueous solutions of the 1,4-dioxane-acetone-water and glycerol-ethanol-water ternary systems were given. The studies were performed by the hanging-drop method on a DSA100 tensiometer. The maximum error of surface tension was 1%. The theoretical models for calculating the surface tension of the ternary systems of organic solutions were analyzed.

Ternary Polymer Solar Cells based on Two Acceptors and One Donor for Achieving 12.2% Efficiency.

PubMed

Zhao, Wenchao; Li, Sunsun; Zhang, Shaoqing; Liu, Xiaoyu; Hou, Jianhui

2017-01-01

Ternary polymer solar cells are fabricated based on one donor PBDB-T and two acceptors (a methyl-modified small-molecular acceptor (IT-M) and a bis-adduct of Bis[70]PCBM). A high power conversion efficiency of 12.2% can be achieved. The photovoltaic performance of the ternary polymer solar cells is not sensitive to the composition of the blend. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Ternary Oxides in the TiO2-ZnO System as Efficient Electron-Transport Layers for Perovskite Solar Cells with Efficiency over 15.

PubMed

Yin, Xiong; Xu, Zhongzhong; Guo, Yanjun; Xu, Peng; He, Meng

2016-11-02

Perovskite solar cells, which utilize organometal-halide perovskites as light-harvesting materials, have attracted great attention due to their high power conversion efficiency (PCE) and potentially low cost in fabrication. A compact layer of TiO 2 or ZnO is generally applied as electron-transport layer (ETL) in a typical perovskite solar cell. In this study, we explored ternary oxides in the TiO 2 -ZnO system to find new materials for the ETL. Compact layers of titanium zinc oxides were readily prepared on the conducting substrate via spray pyrolysis method. The optical band gap, valence band maximum and conduction band minimum of the ternary oxides varied significantly with the ratio of Ti to Zn, surprisingly, in a nonmonotonic way. When a zinc-rich ternary oxide was applied as ETL for the device, a PCE of 15.10% was achieved, comparable to that of the device using conventional TiO 2 ETL. Interestingly, the perovskite layer deposited on the zinc-rich ternary oxide is stable, in sharp contrast with that fabricated on a ZnO layer, which will turn into PbI 2 readily when heated. These results indicate that potentially new materials with better performance can be found for ETL of perovskite solar cells in ternary oxides, which deserve more exploration.

Phase Equilibria of the Fe-Ni-Sn Ternary System at 270°C

NASA Astrophysics Data System (ADS)

Huang, Tzu-Ting; Lin, Shih-Wei; Chen, Chih-Ming; Chen, Pei Yu; Yen, Yee-Wen

2016-12-01

The Fe-42 wt.% Ni alloy, also known as a 42 invar alloy (Alloy 42), is used as a lead-frame material because its thermal expansion coefficient is much closer to Si substrate than Cu or Ni substrates. In order to enhance the wettability between the substrate and solder, the Sn layer was commonly electroplated onto the Alloy 42 surface. A clear understanding of the phase equilibria of the Fe-Ni-Sn ternary system is necessary to ensure solder-joint reliability between Sn and Fe-Ni alloys. To determine the isothermal section of the Fe-Ni-Sn ternary system at 270°C, 26 Fe-Ni-Sn alloys with different compositions were prepared. The experimental results confirmed the presence of the Fe3Ni and FeNi phases at 270°C. Meanwhile, it observed that the isothermal section of the Fe-Ni-Sn ternary system was composed of 11 single-phase regions, 19 two-phase regions and nine tie-triangles. Moreover, no ternary compounds were found in the Fe-Ni-Sn system at 270°C.

Construction of RGO/CdIn2S4/g-C3N4 ternary hybrid with enhanced photocatalytic activity for the degradation of tetracycline hydrochloride

NASA Astrophysics Data System (ADS)

Xiao, Peng; Jiang, Deli; Ju, Lixin; Jing, Junjie; Chen, Min

2018-03-01

Although RGO shows great advantage in promoting charge separation and transfer of semiconductor, construction of an efficient RGO-incorporated photocatalyst is still challenging. Herein, RGO was employed to construct novel RGO/CdIn2S4/g-C3N4 (donated as RGO/CIS/CN) ternary photocatalyst by a facile hydrothermal method for the degradation of tetracycline hydrochloride (TC). The RGO/CIS/CN ternary photocatalyst showed significantly enhanced photocatalytic activity towards the degradation of TC as compared to the binary CIS/CN, CIS/CN, and CN/RGO. The photoluminescence and photocurrent response results indicate that this enhanced photocatalytic activity can be mainly ascribed to the improved charge separation and transfer efficiency. Based on the radical trapping and electron spin resonance results, the superoxide radicals and holes are proposed to play an important role in the degradation of TC over RGO/CIS/CN ternary photocatalyst. This work paves new opportunities for the synthesis of RGO-incorporated ternary photocatalyst as an efficient photocatalyst for the degradation of organic contaminant.

Integrated Ternary Bioinspired Nanocomposites via Synergistic Toughening of Reduced Graphene Oxide and Double-Walled Carbon Nanotubes.

PubMed

Gong, Shanshan; Cui, Wei; Zhang, Qi; Cao, Anyuan; Jiang, Lei; Cheng, Qunfeng

2015-12-22

With its synergistic toughening effect and hierarchical micro/nanoscale structure, natural nacre sets a "gold standard" for nacre-inspired materials with integrated high strength and toughness. We demonstrated strong and tough ternary bioinspired nanocomposites through synergistic toughening of reduced graphene oxide and double-walled carbon nanotube (DWNT) and covalent bonding. The tensile strength and toughness of this kind of ternary bioinspired nanocomposites reaches 374.1 ± 22.8 MPa and 9.2 ± 0.8 MJ/m(3), which is 2.6 and 3.3 times that of pure reduced graphene oxide film, respectively. Furthermore, this ternary bioinspired nanocomposite has a high conductivity of 394.0 ± 6.8 S/cm and also shows excellent fatigue-resistant properties, which may enable this material to be used in aerospace, flexible energy devices, and artificial muscle. The synergistic building blocks with covalent bonding for constructing ternary bioinspired nanocomposites can serve as the basis of a strategy for the construction of integrated, high-performance, reduced graphene oxide (rGO)-based nanocomposites in the future.

Thermodynamics of soluble fission products cesium and iodine in the Molten Salt Reactor

NASA Astrophysics Data System (ADS)

Capelli, E.; Beneš, O.; Konings, R. J. M.

2018-04-01

The present study describes the full thermodynamic assessment of the Li,Cs,Th//F,I system. The existing database for the relevant fluoride salts considered as fuel for the Molten Salt Reactor (MSR) has been extended with two key fission products, cesium and iodine. A complete evaluation of all the common-ion binary and ternary sub-systems of the LiF-ThF4-CsF-LiI-ThI4-CsI system has been performed and the optimized parameters are presented in this work. New equilibrium data have been measured using Differential Scanning Calorimetry and were used to assess the reciprocal ternary systems and confirm the extrapolated phase diagrams. The developed database significantly contributes to the understanding of the behaviour of cesium and iodine in the MSR, which strongly depends on their concentration and chemical form. Cesium bonded with fluorine is well retained in the fuel mixture while in the form of CsI the solubility of these elements is very limited. Finally, the influence of CsI and CsF on the physico-chemical properties of the fuel mixture was calculated as function of composition.

BFS Simulation and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Ferrante,John; Garg, Anita; Honecy, Frank S.; Amador, Carlos

1999-01-01

The Bozzolo-Ferrante-Smith (BFS) method for alloy energetics is applied to the study of ternary additions to NiAl. A description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for a large number of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo-Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three Ni-Al-Ti alloys confirms the theoretical predictions.

Multichannel tunable filter properties of 1D magnetized ternary plasma photonic crystal in the presence of evanescent wave

NASA Astrophysics Data System (ADS)

Awasthi, Suneet Kumar; Panda, Ranjita; Shiveshwari, Laxmi

2017-07-01

The multichannel tunable filter properties of one-dimensional ternary plasma photonic crystal composed of magnetized plasma and lossless dielectric have been theoretically investigated using transfer matrix method in the microwave region. The proposed filters possess 2N - 2 comb-like sharp resonant peaks also called transmission channels for N > 1 in transmission spectra in the absence and presence of an external magnetic field. Due to the coupling between evanescent waves and propagating modes in plasma and dielectric layers, respectively, 2N - 2 transmission channels are found without the addition of any defect, enabling the structure to work as a multichannel filter. Next, the filter properties can be made tunable by the application of an external magnetic field, i.e., channel frequency can either be red or blue shifted depending upon the orientation of an external magnetic field. The number of channels and their positions can also be modulated by changing the number of periods (N) and the incident angle (θo), respectively, for both transverse electric (TE) and transverse magnetic (TM) modes besides other parameters such as plasma collision frequency, thickness of the plasma layer, plasma frequency, etc.

Atomistic Simulations and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Noebe, Ronald D.; Ferrante, John; Garg, Anita; Amador, Carlos

1997-01-01

The Bozzolo-Ferrante-Smith (BFS) semiempirical method for alloy energetics is applied to the study of ternary additions to NiAl alloys. A detailed description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for hundreds of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo - Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three NiAl+Ti alloys confirms the theoretical predictions.

Constituent Redistribution in U-Zr Metallic Fuel Using the Advanced Fuel Performance Code BISON

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galloway, Jack D.; Unal, Cetin; Matthews, Christopher

2016-09-30

Previous work done by Galloway, et. al. on EBR-II ternary (U-Pu-Zr) fuel constituent redistribution yielded accurate simulation data for the limited data sets of Zr redistribution. The data sets included EPMA scans of two different irradiated rods. First, T179, which was irradiated to 1.9 at% burnup, was analyzed. Second, DP16, which was irradiated to 11 at% burnup, was analyzed. One set of parameters that most accurately represented the zirconium profiles for both experiments was determined. Since the binary fuel (U-Zr) has previously been used as the driver fuel for sodium fast reactors (SFR) as well as being the likely drivermore » fuel if a new SFR is constructed, this same process has been initiated on the binary fuel form. From limited binary EPMA scans as well as other fuel characterization techniques, it has been observed that zirconium redistribution also occurs in the binary fuel, albeit at a reduced rate compared to observation in the ternary fuel, as noted by Kim et. al. While the rate of redistribution has been observed to be slower, numerous metallographs of U-Zr fuel show distinct zone formations.« less

1073 K (800 °C) Isothermal Section of the Co-Al-V System

NASA Astrophysics Data System (ADS)

Liao, Guangjing; Yin, Fucheng; Liu, Ye; Zhao, Manxiu

2017-08-01

The isothermal section of the Co-Al-V ternary system at 1073 K (800 °C) has been determined by means of X-ray diffraction and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy. Thirteen three-phase regions have been confirmed experimentally. A new ternary compound named `T' phase (Al2CoV) is found in this study which possesses a face-centered cubic (fcc) structure with a lattice parameter of 11.7224 Å. The T phase can be in equilibrium with Al3V, Al8V5, α-V, Al5Co2, and AlCo. The maximum solubility of Al in Co3V, σ-CoV, and CoV3 is 5.6, 6.3, and 4 at. pct, respectively. The maximum solubility of Co in Al3V, Al8V5, and α-V is 1.1, 2.5, and 24.9 at. pct, respectively. The maximum solubility of V in Al9Co2, Al13Co4, Al3Co, Al5Co2, AlCo, and α-Co is 0.3, 0.2, 0.1, 2.1, 35.0, and 16.4 at. pct, respectively.

Superconductivity in the ternary germanide La3 Pd4 Ge4

NASA Astrophysics Data System (ADS)

Fujii, H.; Mochiku, T.; Takeya, H.; Sato, A.

2005-12-01

The ternary germanide La3Pd4Ge4 has been prepared by arc melting. This compound takes a body-centered lattice with an orthorhombic unit cell with the lattice parameters of a=4.2200(3)Å,b=4.3850(3)Å , and c=25.003(2)Å . The crystal structure of La3Pd4Ge4 is U3Ni4Si4 -type with the space group of Immm , consisting of the combination of structural units of AlB2 -type and BaAl4 -type layers. This compound is a type-II superconductor with a critical temperature (Tc) of 2.75 K. The lower critical field Hc1(0) is estimated to be 54 Oe. The upper critical field Hc2(0) estimated by linear extrapolation of the Hc2(T) curves is about 4.0 kOe, whereas the Werthamer-Hefland-Hohemberg theory gives Hc2(0)WHH=3.0kOe . This is an interesting observation of superconductivity in the compounds with U3Ni4Si4 -type structure. The coherence length ξ(0) of 330 Å and the penetration depth λ(0) of 2480 Å are derived.

Determination of Iodate in Food, Environmental, and Biological Samples after Solid-Phase Extraction with Ni-Al-Zr Ternary Layered Double Hydroxide as a Nanosorbent

PubMed Central

Abdolmohammad-Zadeh, Hossein; Tavarid, Keyvan; Talleb, Zeynab

2012-01-01

Nanostructured nickel-aluminum-zirconium ternary layered double hydroxide was successfully applied as a solid-phase extraction sorbent for the separation and pre-concentration of trace levels of iodate in food, environmental and biological samples. An indirect method was used for monitoring of the extracted iodate ions. The method is based on the reaction of the iodate with iodide in acidic solution to produce iodine, which can be spectrophotometrically monitored at 352 nm. The absorbance is directly proportional to the concentration of iodate in the sample. The effect of several parameters such as pH, sample flow rate, amount of nanosorbent, elution conditions, sample volume, and coexisting ions on the recovery was investigated. In the optimum experimental conditions, the limit of detection (3s) and enrichment factor were 0.12 μg mL−1 and 20, respectively. The calibration graph using the preconcentration system was linear in the range of 0.2–2.8 μg mL−1 with a correlation coefficient of 0.998. In order to validate the presented method, a certified reference material, NIST SRM 1549, was also analyzed. PMID:22619590

Growth mechanism of GaAs1-xSbx ternary alloy thin film on MOCVD reactor using TMGa, TDMAAs and TDMASb

NASA Astrophysics Data System (ADS)

Suhandi, A.; Tayubi, Y. R.; Arifin, P.

2016-04-01

Metal Organic Chemical Vapor Deposition (MOCVD) is a method for growing a solid material (in the form of thin films, especially for semiconductor materials) using vapor phase metal organic sources. Studies on the growth mechanism of GaAs1-xSbx ternary alloy thin solid film in the range of miscibility-gap using metal organic sources trimethylgallium (TMGa), trisdimethylaminoarsenic (TDMAAs), and trisdimethylaminoantimony (TDMASb) on MOCVD reactor has been done to understand the physical and chemical processes involved. Knowledge of the processes that occur during alloy formation is very important to determine the couple of growth condition and growth parameters are appropriate for yield high quality GaAs1-xSbx alloy. The mechanism has been studied include decomposition of metal organic sources and chemical reactions that may occur, the incorporation of the alloy elements forming and the contaminants element that are formed in the gown thin film. In this paper presented the results of experimental data on the growth of GaAs1-xSbx alloy using Vertical-MOCVD reactor to demonstrate its potential in growing GaAs1-xSbx alloy in the range of its miscibility gap.

Delicate Ag/V2O5/TiO2 ternary nanostructures as a high-performance photocatalyst

NASA Astrophysics Data System (ADS)

Zhu, Xiao-Dong; Zheng, Ya-Lun; Feng, Yu-Jie; Sun, Ke-Ning

2018-02-01

Here we report, for the first time, delicate ternary nanostructures consisting of TiO2 nanoplatelets co-doped with Ag and V2O5 nanoparticles. The relationship between the composition and the morphology is systematically studied. We find a remarkable synergistic effect among the three components, and the resulting delicate Ag/V2O5/TiO2 ternary nanostructures exhibit a superior photocatalytic performance over neat TiO2 nanoplatelets as well as Ag/TiO2 and V2O5/TiO2 binary nanostructures for the degradation of methyl orange. We believe our delicate Ag/V2O5/TiO2 ternary nanostructures may lay a basis for developing next-generating, high-performance composite photocatalysts.

Ternary ceramic thermal spraying powder and method of manufacturing thermal sprayed coating using said powder

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vogli, Evelina; Sherman, Andrew J.; Glasgow, Curtis P.

The invention describes a method for producing ternary and binary ceramic powders and their thermal spraying capable of manufacturing thermal sprayed coatings with superior properties. Powder contain at least 30% by weight ternary ceramic, at least 20% by weight binary molybdenum borides, at least one of the binary borides of Cr, Fe, Ni, W and Co and a maximum of 10% by weight of nano and submicro-sized boron nitride. The primary crystal phase of the manufactured thermal sprayed coatings from these powders is a ternary ceramic, while the secondary phases are binary ceramics. The coatings have extremely high resistance againstmore » corrosion of molten metal, extremely thermal shock resistance and superior tribological properties at low and at high temperatures.« less

Taste Mixture Interactions: Suppression, Additivity, and the Predominance of Sweetness

PubMed Central

Green, Barry G.; Lim, Juyun; Osterhoff, Floor; Blacher, Karen; Nachtigal, Danielle

2010-01-01

Most of what is known about taste interactions has come from studies of binary mixtures. The primary goal of this study was to determine whether asymmetries in suppression between stimuli in binary mixtures predict the perception of tastes in more complex mixtures (e.g., ternary, quaternary mixtures). Also of interest was the longstanding question of whether overall taste intensity derives from the sum of the tastes perceived within a mixture (perceptual additivity) or from the sum of the perceived intensities of the individual stimuli (stimulus additivity). Using the general Labeled Magnitude Scale together with a sip-and-spit procedure, we asked subjects to rate overall taste intensity and the sweetness, sourness, saltiness and bitterness of approximately equi- intense sucrose, NaCl, citric acid and QSO4 stimuli presented alone and in all possible binary, ternary and quaternary mixtures. The results showed a consistent pattern of mixture suppression in which sucrose sweetness tended to be both the least suppressed quality and the strongest suppressor of other tastes. The overall intensity of mixtures was found to be predicted best by perceptual additivity. A second experiment that was designed to rule out potentially confounding effects of the order of taste ratings and the temperature of taste solutions replicated the main findings of the first experiment. Overall, the results imply that mixture suppression favors perception of sweet carbohydrates in foods at the expense of other potentially harmful ingredients, such as high levels of sodium (saltiness) and potential poisons or spoilage (bitterness, sourness). PMID:20800076

Phospholipid Chain Interactions with Cholesterol Drive Domain Formation in Lipid Membranes.

PubMed

Bennett, W F Drew; Shea, Joan-Emma; Tieleman, D Peter

2018-06-05

Cholesterol is a key component of eukaryotic membranes, but its role in cellular biology in general and in lipid rafts in particular remains controversial. Model membranes are used extensively to determine the phase behavior of ternary mixtures of cholesterol, a saturated lipid, and an unsaturated lipid with liquid-ordered and liquid-disordered phase coexistence. Despite many different experiments that determine lipid-phase diagrams, we lack an understanding of the molecular-level driving forces for liquid phase coexistence in bilayers with cholesterol. Here, we use atomistic molecular dynamics computer simulations to address the driving forces for phase coexistence in ternary lipid mixtures. Domain formation is directly observed in a long-timescale simulation of a mixture of 1,2-distearoyl-sn-glycero-3-phosphocholine, unsaturated 1,2-dilinoleoyl-sn-glycero-3-phosphocholine, and cholesterol. Free-energy calculations for the exchange of the saturated and unsaturated lipids between the ordered and disordered phases give insight into the mixing behavior. We show that a large energetic contribution to domain formation is favorable enthalpic interactions of the saturated lipid in the ordered phase. This favorable energy for forming an ordered, cholesterol-rich phase is opposed by a large unfavorable entropy. Martini coarse-grained simulations capture the unfavorable free energy of mixing but do not reproduce the entropic contribution because of the reduced representation of the phospholipid tails. Phospholipid tails and their degree of unsaturation are key energetic contributors to lipid phase separation. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Synergistic interaction of ten essential oils against Haemonchus contortus in vitro.

PubMed

Katiki, L M; Barbieri, A M E; Araujo, R C; Veríssimo, C J; Louvandini, H; Ferreira, J F S

2017-08-30

Anthelmintic resistance in sheep gastrointestinal nematodes is a worldwide problem. Multi-drug resistant haemonchosis is the most serious impediment for small ruminant systems, and there are no new drug candidates currently under development. Molecules from natural sources have demonstrated anthelmintic activity against parasites. In this work, the monoterpenoids carvacrol, carvone, cineole, linalool, limonene, and thymol and the phenylpropanoids cinnamaldehyde, anethole, vanillin, and eugenol were assessed individually or in mixtures of ten binary, three ternary, and three quaternary combinations using the in vitro egg hatch assay with eggs of a multi-drug resistant strain of Haemonchus contortus. The main objective of this study was to identify the most effective interaction among essential oils with the greatest individual anthelmintic efficacy and to determine the most powerful combinations. The essential oils were ranked by their 50% lethal concentration (LC 50 ) as follows (mg/mL): cinamaldehyde (0.018), anethole (0.070), carvone (0.085), carvacrol (0.11), thymol (0.13), linalool (0.29), vanillin (0.57), eugenol (0.57), cineole (4.74), and limonene (207.5). Quantification of synergism, additive effect, and antagonism were calculated for binary, ternary, and quaternary combinations. The best anthelmintic effect resulting from synergistic activity among 16 different combinations was for cinnamaldehyde:carvacrol (CL 50 0.012mg/mL) and anethole:carvone (CL 50 0.013mg/mL). These results indicate that these binary combinations would be promising to be tested in sheep infected with H. contortus. Copyright © 2017 Elsevier B.V. All rights reserved.

Mutual effects of copper and phosphate on their interaction with γ-Al2O3: combined batch macroscopic experiments with DFT calculations.

PubMed

Ren, Xuemei; Yang, Shitong; Tan, Xiaoli; Chen, Changlun; Sheng, Guodong; Wang, Xiangke

2012-10-30

The mutual effects of Cu(II) and phosphate on their interaction with γ-Al(2)O(3) are investigated by using batch experiments combined with density functional theory (DFT) calculations. The results of batch experiments show that coexisting phosphate promotes the retention of Cu(II) on γ-Al(2)O(3), whereas phosphate retention is not affected by coexisting Cu(II) at low initial phosphate concentrations (≤ 3.6 mg P/L). Cu-phosphate aqueous complexes control Cu(II) retention through the formation of type B ternary surface complexes (where phosphate bridges γ-Al(2)O(3) and Cu(II)) at pH 5.5. This deduction is further supported by the results of DFT calculations. More specifically, the DFT calculation results indicate that the type B ternary surface complexes prefer to form outer-sphere or monodentate inner-sphere binding mode under our experimental conditions. The enhancement of phosphate retention on γ-Al(2)O(3) in the presence of Cu(II) at high initial phosphate concentrations (>3.6 mg P/L) may be attributed to the formation of 1:2 Cu(II)-phosphate species and/or surface precipitates. Understanding the mutual effects of phosphate and Cu(II) on their mobility and transport in mineral/water environments is more realistic to design effective remediation strategies for reducing their negative impacts on aquatic/terrestrial environments. Copyright © 2012 Elsevier B.V. All rights reserved.

Loss of partitioning-defective-3/isotype-specific interacting protein (par-3/ASIP) in the elongating spermatid of RA175 (IGSF4A/SynCAM)-deficient mice.

PubMed

Fujita, Eriko; Tanabe, Yuko; Hirose, Tomonori; Aurrand-Lions, Michel; Kasahara, Tadashi; Imhof, Beat A; Ohno, Shigeo; Momoi, Takashi

2007-12-01

IGSF4a/RA175/SynCAM (RA175) and junctional adhesion molecules (Jams) are members of the immunoglobulin superfamily with a PDZ-binding domain at their C termini. Deficiency of Ra175 (Ra175(-/-)) as well as Jam-C deficiency (Jam-C(-/-)) causes the defect of the spermatid differentiation, oligo-astheno-teratozoospermia. Ra175(-/-) elongating spermatids fail to mature further, whereas Jam-C(-/-) round spermatids lose cell polarity, and most of Jam-C(-/-) elongated spermatids are completely lost. RA175 and Jam-C seem to have similar but distinct functional roles during spermatid differentiation. Here we show that the cell polarity protein Par-3 with PDZ domains, a binding partner of Jams, is one of the associated proteins of the cytoplasmic region of RA175 in testis. Par-3 and Jam-C are partly co-localized with RA175 in the elongating and elongated spermatids; their distributions overlapped with that of RA175 on the tips of the dorsal region of the head of the elongating spermatid (steps 9 to 12) in the wild type. In the Ra175(-/-) elongating spermatid, Par-3 was absent, and Jam-C was absent or abnormally localized. The RA175 formed a ternary complex with Jam-C via interaction with Par-3. The lack of the ternary complex in the Ra175(-/-) elongating spermatid may cause the defect of the specialized adhesion structures, resulting in the oligo-astheno-teratozoospermia.

A GTPase reaction accompanying the rejection of Leu-tRNA2 by UUU-programmed ribosomes. Proofreading of the codon-anticodon interaction by ribosomes.

PubMed

Thompson, R C; Dix, D B; Gerson, R B; Karim, A M

1981-01-10

The characteristics of a GTPase reaction between poly(U)-programmed ribosomes, EFTu . GTP, and the near-cognate aminoacyl (aa)-tRNA, Leu-tRNA Leu 2, have been studied to assess the role of this reaction in proofreading of the codon-anticodon interaction. The reaction resembles the GTPase reaction with cognate aa-tRNAs and EFTu . GTP in its substrate requirements, in its involving EFTu . GTP . aa-tRNA ternary complexes, and in its requiring a free ribosomal A-site. The noncognate reaction differs from the cognate one in that aa-tRNA becomes stably bound to the ribosomes only 5% of the time; it therefore seems best characterized as an abortive enzymatic binding reaction. The rate of reaction is a significant fraction (4%) of that of the cognate aa-tRNA, indicating that recognition of ternary complexes by ribosomes involves a level of error greater than that of translation as a whole. The rejection of the noncognate aa-tRNA following GTP hydrolysis is therefore a vital step in the translation process and fulfills the criteria set for a proofreading reaction. Leu-tRNA Leu 2 which escapes rejection through proofreading, forms a stable complex with the ribosomal A-site, so it appears that the Leu-tRNA2 which was rejected never reached the A-site and that proofreading precedes full A-site binding.

Protein diffusiophoresis and salt osmotic diffusion in aqueous solutions.

PubMed

Annunziata, Onofrio; Buzatu, Daniela; Albright, John G

2012-10-25

Diffusion of a solute can be induced by the concentration gradient of another solute in solution. This transport mechanism is known as cross-diffusion. We have investigated cross-diffusion in a ternary protein-salt-water system. Specifically, we measured the two cross-diffusion coefficients for the lysozyme-NaCl-water system at 25 °C and pH 4.5 as a function of protein and salt concentrations by Rayleigh interferometry. One cross-diffusion coefficient characterizes salt osmotic diffusion induced by a protein concentration gradient, and is related to protein-salt thermodynamic interactions as described by the theories of Donnan membrane equilibrium and protein preferential hydration. The other cross-diffusion coefficient characterizes protein diffusiophoresis induced by a salt concentration gradient, and is described as the difference between a preferential-interaction coefficient and a transport parameter. We first relate our experimental results to the protein net charge and the thermodynamic excess of water near the protein surface. We then extract the Stefan-Maxwell diffusion coefficient describing protein-salt interactions in water. We find that the value of this coefficient is negative, contrary to the friction interpretation of Stefan-Maxwell equations. This result is explained by considering protein hydration. Finally, protein diffusiophoresis is quantitatively examined by considering electrophoretic and hydration effects on protein migration and utilized to accurately estimate lysozyme electrophoretic mobility. To our knowledge, this is the first time that protein diffusiophoresis has been experimentally characterized and a protein-salt Stefan-Maxwell diffusion coefficient reported. This work represents a significant contribution for understanding and modeling the effect of concentration gradients in protein-salt aqueous systems relevant to diffusion-based mass-transfer technologies and transport in living systems.

Binary and ternary copper(II) complexes of a new Schiff base ligand derived from 4-acetyl-5,6-diphenyl-3(2H)-pyridazinone: Synthesis, spectral, thermal, antimicrobial and antitumor studies

NASA Astrophysics Data System (ADS)

Shebl, Magdy; Adly, Omima M. I.; Abdelrhman, Ebtesam M.; El-Shetary, B. A.

2017-10-01

A new Schiff base ligand was synthesized by the reaction of 4-acetyl-5,6-diphenyl-3(2H)-pyridazinone with ethylenediamine. A series of binary copper(II) Schiff base complexes have been synthesized by using various copper(II) salts; AcO-, NO3-, ClO4-, Cl- and Br-. Ternary complexes were synthesized by using auxiliary ligands (L‧) [N,O-donor; 8-hydroxyquinoline and glycine or N,N-donor; 1,10-phenanthroline, bipyridyl and 2-aminopyridine]. The structures of the Schiff base and its complexes were characterized by elemental and thermal analyses, IR, electronic, mass, 1H NMR and ESR spectra in addition to conductivity and magnetic susceptibility measurements. The obtained complexes include neutral binuclear complexes as well as neutral and cationic mononuclear complexes according to the anion used and the experimental conditions. The ESR spin Hamiltonian parameters of some complexes were calculated and discussed. The metal complexes exhibited octahedral and square planar geometrical arrangements depending on the nature of the anion. Kinetic parameters (Ea, A, ΔH, ΔS and ΔG) of the thermal decomposition stages were evaluated using Coats-Redfern equations. The antimicrobial activity of the Schiff base and its complexes was screened against Gram-positive bacteria (Staphylococcus aureus and Bacillus subtilis), Gram-negative bacteria (Salmonella typhimurium and Escherichia coli), yeast (Candida albicans) and fungus (Aspergillus fumigatus). The antitumor activity of the Schiff base and some of its Cu(II) complexes was investigated against HepG-2 cell line.

Microstructure and physical properties of bismuth-lead-tin ternary eutectic alloy

NASA Astrophysics Data System (ADS)

Kamal, M.; Moharram, B. M.; Farag, H.; El-Bediwi, A.; Abosheiasha, H. F.

2006-07-01

Using different experimental techniques, microstructure, electrical resistivity, attenuation coefficient, and mechanical and thermal properties of the quenched Bi-Pb-Sn ternary eutectic alloy have been investigated. From the X-ray analysis, Bi3Pb7 and Bi-Sn meta-stable phases are detected, in addition to rhombohedral bismuth and Sn body-centered tetragonal phases. This study also compared the physical properties of the Bi-Sn-Pb ternary eutectic alloys with the base binary Bi-Sn and Bi-Pb eutectic alloys.

Binary and ternary gas mixtures for use in glow discharge closing switches

DOEpatents

Hunter, Scott R.; Christophorou, Loucas G.

1990-01-01

Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue of the combined physio-electric properties of the mixture components.

Drop-in substitute for dichlorodifluoromethane refrigerant

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goble, G.H.

1993-06-01

A method for producing refrigeration in a refrigeration system designed for a dichlorodifluoromethane refrigerant is described, comprising drop-in substituting for said dichlorodifluoromethane a ternary mixture of about 2 to 20 weight percent isobutane, about 21 to 51 weight percent 1-chloro-1,1-difluoroethane, and about 41 to 71 weight percent chlorodifluoromethane, with the weight percentages of said components being weight percentages of the overall mixture; condensing said ternary mixture; and thereafter evaporating said ternary mixture in the vicinity of a body to be cooled.

Evidence for a ternary complex formed between flavodoxin and cytochrome c3: 1H-NMR and molecular modeling studies.

PubMed

Palma, P N; Moura, I; LeGall, J; Van Beeumen, J; Wampler, J E; Moura, J J

1994-05-31

Small electron-transfer proteins such as flavodoxin (16 kDa) and the tetraheme cytochrome c3 (13 kDa) have been used to mimic, in vitro, part of the complex electron-transfer chain operating between substrate electron donors and respiratory electron acceptors, in sulfate-reducing bacteria (Desulfovibrio species). The nature and properties of the complex formed between these proteins are revealed by 1H-NMR and molecular modeling approaches. Our previous study with the Desulfovibrio vulgaris proteins [Moura, I., Moura, J.J. G., Santos, M.H., & Xavier, A. V. (1980) Cienc. Biol. (Portugal) 5, 195-197; Stewart, D.E. LeGall, J., Moura, I., Moura, J. J. G., Peck, H.D. Jr., Xavier, A. V., Weiner, P. K., & Wampler, J.E. (1988) Biochemistry 27, 2444-2450] indicated that the complex between cytochrome c3 and flavodoxin could be monitored by changes in the NMR signals of the heme methyl groups of the cytochrome and that the electrostatic surface charge (Coulomb's law) on the two proteins favored interaction between one unique heme of the cytochrome with flavodoxin. If the interaction is indeed driven by the electrostatic complementarity between the acidic flavodoxin and a unique positive region of the cytochrome c3, other homologous proteins from these two families of proteins might be expected to interact similarly. In this study, three homologous Desulfovibrio cytochromes c3 were used, which show a remarkable variation in their individual isoelectric points (ranging from 5.5 to 9.5). On the basis of data obtained from protein-protein titrations followed at specific proton NMR signals (i.e., heme methyl resonances), a binding model for this complex has been developed with evaluation of stoichiometry and binding constants. This binding model involves one site on the cytochromes c3 and two sites on the flavodoxin, with formation of a ternary complex at saturation. In order to understand the potential chemical form of the binding model, a structural model for the hypothetical ternary complex, formed between one molecule of Desulfovibrio salexigens flavodoxin and two molecules of cytochrome c3, is proposed. These molecular models of the complexes were constructed on the basis of complementarity of Coulombic electrostatic surface potentials, using the available X-ray structures of the isolated proteins and, when required, model structures (D. salexigens flavodoxin and Desulfovibrio desulfuricans ATCC 27774 cytochrome c3) predicted by homology modeling.

An attempt to stabilize tanshinone IIA solid dispersion by the use of ternary systems with nano-CaCO3 and poloxamer 188.

PubMed

Yan, Hong-Mei; Zhang, Zhen-Hai; Jiang, Yan-Rong; Ding, Dong-Mei; Sun, E; Jia, Xiao-Bin

2014-04-01

Tanshinone IIA (TSIIA) on solid dispersions (SDs) has thermodynamical instability of amorphous drug. Ternary solid dispersions (tSDs) can extend the stability of the amorphous form of drug. Poloxamer 188 was used as a SD carrier. Nano-CaCO3 played an important role in adsorption of biomolecules and is being developed for a host of biotechnological applications. The aim of the present study was to investigate the dissolution behavior and accelerated stability of TSIIA on solid dispersions (SDs) by the use of ternary systems with nano-CaCO3 and poloxamer 188. The TSIIA tSDs were prepared by a spray-drying method. First, the effect of combination of poloxamer 188 and nano-CaCO3 on TSIIA dissolution was studied. Subsequently, a set of complementary techniques (DSC, XRPD, SEM and FTIR) was used to monitor the physical changes of TSIIA in the SDs. Finally, stability test was carried out under the conditions 40°C/75% RH for 6 months. The characterization of tSDs by differential scanning calorimetry analysis (DSC) and X-ray powder diffraction (XRPD) showed that TSIIA was present in its amorphous form. Fourier transforms infrared spectroscopy (FTIR) suggested the presence of interactions between TSIIA and carriers in tSDs. Improvement in the dissolution rate was observed for all SDs. The stability study conducted on SDs with nano-CaCO3 showed stable drug content and dissolution behavior, over the period of 6 months as compared with freshly prepared SDs. SDs preparation with nano-CaCO3 and poloxamer 188 may be a promising approach to enhance the dissolution and stability of TSIIA.

Biodegradable polymer based ternary blends for removal of trace metals from simulated industrial wastewater.

PubMed

Prakash, N; Arungalai Vendan, S

2016-02-01

The ternary blends consisting of Chitosan (CS), Nylon 6 (Ny 6) and Montmorillonite clay (MM clay) were prepared by the solution blending method with glutaraldehyde. The prepared ternary blends were characterization by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Thermo gravimetric analysis (TGA), Differential scanning calorimetry (DSC) and Scanning electron microscope (SEM). The FTIR results showed that the strong intermolecular hydrogen bondings were established between chitosan, nylon 6 and montmorillonite clay. TGA showed the thermal stability of the blend is enhanced by glutaraldehyde as Crosslink agent. Results of XRD indicated that the relative crystalline of the pure chitosan film was reduced when the polymeric network was reticulated by glutaraldehyde. Finally, the results of scanning electron microscopy (SEM) indicated that the morphology of the blend was rough and heterogenous. Further, it confirms the interaction between the functional groups of the blend components. The extent of removal of the trace metals was found to be almost the same. The removal of these metals at different pH was also done and the maximum removal of the metals was observed at pH 4.5 for both trace metals. Adsorption studies and kinetic analysis have also been made. Moreover, the protonation of amine groups is induced an electrostatic repulsion of cations. When the pH of the solution was more than 5.5, the sorption rate began to decrease. Besides, the quantity of adsorbate on absorbent was fitted as a function in Langmuir and Freundlich isotherm. The sorption kinetics was tested for pseudo first order and pseudo second order reaction. The kinetic experimental data correlated with the second order kinetic model and rate constants of sorption for kinetic models were calculated and accordingly, the correlation coefficients were obtained. Copyright © 2016. Published by Elsevier B.V.

Ternary bulk heterojunction for wide spectral range organic photodetectors

NASA Astrophysics Data System (ADS)

Shin, Hojung; Kim, Jaehoon; Lee, Changhee

2017-08-01

Ternary bulk heterojunction (BHJ) system, dual electron donors and an acceptor, was studied for developing wide spectral range organic photodetectors (OPDs). With two electron donor polymers with different bandgaps and an efficient electron acceptor of [6,6]-Phenyl-C71-butyric acid methyl ester (PC70BM), different blend ratios for ternary BHJ OPD were examined to achieve high photoresponsivity over a wide spectral range. OPDs based on ternary BHJ showed improved photovoltage response compared to binary BHJ. Current-voltage (J-V) characteristics as a function of external bias and light illumination were measured to reveal the underlying charge recombination mechanism which is found to be dominantly ruled by space charge limit (SCL) effect. Additional in-depth analyses including absorbance, cross-section scanning electron microscope (SEM), incident photon-to-electron conversion efficiency (IPCE) were performed.

Performance Enhancement of Polymer Solar Cells by Using Two Polymer Donors with Complementary Absorption Spectra.

PubMed

Lu, Heng; Zhang, Xuejuan; Li, Cuihong; Wei, Hedi; Liu, Qian; Li, Weiwei; Bo, Zhishan

2015-07-01

Performance enhancement of polymer solar cells (PSCs) is achieved by expanding the absorption of the active layer of devices. To better match the spectrum of solar radiation, two polymers with different band gaps are used as the donor material to fabricate ternary polymer cells. Ternary blend PSCs exhibit an enhanced short-circuit current density and open-circuit voltage in comparison with the corresponding HD-PDFC-DTBT (HD)- and DT-PDPPTPT (DPP)-based binary polymer solar cells, respectively. Ternary PSCs show a power conversion efficiency (PCE) of 6.71%, surpassing the corresponding binary PSCs. This work demonstrates that the fabrication of ternary PSCs by using two polymers with complementary absorption is an effective way to improve the device performance. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Synthesis and loading-dependent characteristics of nitrogen-doped graphene foam/carbon nanotube/manganese oxide ternary composite electrodes for high performance supercapacitors.

PubMed

Cheng, Tao; Yu, Baozhi; Cao, Linli; Tan, Huiyun; Li, Xinghua; Zheng, Xinliang; Li, Weilong; Ren, Zhaoyu; Bai, Jinbo

2017-09-01

The ternary composite electrodes, nitrogen-doped graphene foam/carbon nanotube/manganese dioxide (NGF/CNT/MnO 2 ), have been successfully fabricated via chemical vapor deposition (CVD) and facile hydrothermal method. The morphologies of the MnO 2 nanoflakes presented the loading-dependent characteristics and the nanoflake thickness could also be tuned by MnO 2 mass loading in the fabrication process. The correlation between their morphology and electrochemical performance was systematically investigated by controlling MnO 2 mass loading in the ternary composite electrodes. The electrochemical properties of the flexible ternary electrode (MnO 2 mass loading of 70%) exhibited a high areal capacitance of 3.03F/cm 2 and a high specific capacitance of 284F/g at the scan rate of 2mV/s. Moreover, it was interesting to find that the capacitance of the NGF/CNT/MnO 2 composite electrodes showed a 51.6% increase after 15,000 cycles. The gradual increase in specific capacitance was due to the formation of defective regions in the MnO 2 nanostructures during the electrochemical cycles of the electrodes, which further resulted in increased porosity, surface area, and consequently increased electrochemical capacity. This work demonstrates a rarely reported conclusion about loading-dependent characteristics for the NGF/CNT/MnO 2 ternary composite electrodes. It will bring new perspectives on designing novel ternary or multi-structure for various energy storage applications. Copyright © 2017 Elsevier Inc. All rights reserved.

Structural variety in copper(II) complexes of 3-formylchromone: Synthesis, spectral, thermal, molecular modeling and biological studies

NASA Astrophysics Data System (ADS)

Shebl, Magdy; Adly, Omima M. I.; Taha, A.; Elabd, N. N.

2017-11-01

The compound in the title (L) was synthesized and reacted with Cu(II) metal ion with different anions (OAc-, NO3-, SO42-, ClO4-, Cl- and Br-) in absence and presence of auxiliary ligands (L‧); N,O-donor; or N,N-donor; to form binary and ternary Cu(II)-chelates. The metal complexes were fully characterized by analytical and spectral techniques in addition to thermal, conductivity and magnetic susceptibility measurements. The obtained results showed that the ligand behaves as a neutral bidentate, forming chelates with molar ratios: 1:1, 1:2 and 1:3; M:L for binary and 1:2:1 and 1:1:1; M:L:L‧ for ternary complexes, which can be formulated as: [LmCuXn(H2O)y]·zH2O, m = 1 or 2, n = 0, 1 or 2, X = OAc-, SO42-, Cl- or Br-, y = 0 or 2, z = 0 or 0.5; [LmCu(H2O)n]X2·zMeOH, m = 2 or 3, n = 0 or 2, X = ClO4- or NO3-, z = 0 or 1 and [Lm L'Cu(H2O)n](NO3)x·yS, m = 1 or 2, n = 0 or 2, X = 1 or 2, y = 0.5 or 4, S = H2O or MeOH. The ESR spin Hamiltonian parameters of some complexes were calculated. Kinetic parameters (Ea, A, ΔH, ΔS and ΔG) of the thermal decomposition stages have been evaluated using Coats-Redfern equations. The structural parameters of the ligand and its metal complexes have been calculated and correlated with the experimental data. The metal complexes exhibited octahedral and square planar geometrical arrangements according to the nature of the anion. The ligand and its metal complexes showed antibacterial activity towards Gram-positive bacteria, Gram-negative bacteria, yeast and fungus.

Theoretical analysis of aqueous solutions of mixed strong electrolytes by a smaller-ion shell electrostatic model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fraenkel, Dan, E-mail: dfraenkel@eltronresearch.com

2014-02-07

In spite of the great importance of mixed electrolytes in science and technology, no compelling theoretical explanation has been offered yet for the thermodynamic behavior of such systems, such as their deviation from ideality and the variation of their excess functions with ionic composition and concentration. Using the newly introduced Smaller-ion Shell treatment – an extension of the Debye–Hückel theory to ions of dissimilar size (hence DH–SiS) – simple analytic mathematical expressions can be derived for the mean and single-ion activity coefficients of binary electrolyte components of ternary ionic systems. Such expressions are based on modifying the parallel DH–SiS equationsmore » for pure binary ionic systems, by adding to the three ion-size parameters – a (of counterions), b{sub +} (of positive coions), and b{sub −} (of negative coions) – a fourth parameter. For the (+ + −) system, this is “b{sub ++},” the contact distance between non-coion cations. b{sub ++} is derived from fits with experiment and, like the other b’s, is constant at varying ion concentration and combination. Four case studies are presented: (1) HCl–NaCl–H{sub 2}O, (2) HCl–NH{sub 4}Cl–H{sub 2}O, (3) (0.01 M HX)–MX–H{sub 2}O with X = Cl, Br, and with M = Li, Na, K, Cs, and (4) HCl–MCl{sub n}–H{sub 2}O with n = 2, M = Sr, Ba; and n = 3, M = Al, Ce. In all cases, theory is fully consistent with experiment when using a of the measured binary electrolyte as the sole fitting parameter. DH–SiS is thus shown to explain known “mysteries” in the behavior of ternary electrolytes, including Harned rule, and to adequately predict the pH of acid solutions in which ionized salts are present at different concentrations.« less

Measurement of Soret coefficients in a ternary mixture of toluene-methanol-cyclohexane in convection-free environment

NASA Astrophysics Data System (ADS)

Mialdun, A.; Ryzhkov, I.; Khlybov, O.; Lyubimova, T.; Shevtsova, V.

2018-01-01

We report on the measurement of Soret (ST) coefficients in the ternary system toluene (T)-methanol (M)-cyclohexane (Ch) onboard the International Space Station in the experiment selectable optical diagnostic instrument/DCMIX2 (Diffusion Coefficients Measurement in ternary mIXtures). Nine experiments were conducted in the range of mean temperatures between 298.15 K and 306.15 K in the mixture with composition 0.62 (T)-0.31 (M)-0.07 (Ch) in mass fractions. A linear dependence of the Soret coefficients on temperature was established for the ternary mixture. It has also been found that, over considered range of mean temperatures, the Soret coefficients of toluene are small and positive, while the Soret coefficients for methanol are negative and, at least, two times larger. The present work also presents a comprehensive study of possible methodologies to process raw data from the Soret experiment in ternary mixtures. All the experiments were processed by seven different schemes and two of them were identified as the most reliable. We also investigate the error propagation and explain the reasons for the discrepancy of the results obtained by different schemes.

Nanostructured starch combined with hydroxytyrosol in poly(vinyl alcohol) based ternary films as active packaging system.

PubMed

Luzi, Francesca; Fortunati, Elena; Di Michele, Alessandro; Pannucci, Elisa; Botticella, Ermelinda; Santi, Luca; Kenny, José Maria; Torre, Luigi; Bernini, Roberta

2018-08-01

Novel ternary films have been realized by using poly(vinyl alcohol) (PVA) as polymeric matrix, nanostructured starch as reinforcement phase and hydroxytyrosol (HTyr), a low-molecular phenolic compound present in olive oil, as antioxidant agent. Nanostructured starch, in the form of starch nanocrystals (NC) and nanoparticles (NP) obtained by acid hydrolysis and ultrasound irradiation of starch derived from the bread wheat variety Cadenza (WT, amylose content 33%) and a derived-high amylose line (HA, amylose content 75%), was considered. The developed multifunctional films were characterized in terms of morphological, thermal and optical properties, water absorption capacity, overall and specific migration into a food simulant and antioxidant properties. Experimental data showed a prolonged release of HTyr from all ternary films and the released HTyr retained a strong antioxidant activity. The data, compared to those of PVA/HTyr binary films, demonstrated the key role of nanostructured starch in the ternary formulations in promoting a gradual release of HTyr. Overall, PVA fillm combined with nanoparticles from low amylose starch and hydroxytyrosol resulted as the most promising ternary formulation for food packaging applications. Copyright © 2018 Elsevier Ltd. All rights reserved.

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

NASA Astrophysics Data System (ADS)

Aspera, Susan Meñez; Arevalo, Ryan Lacdao; Nakanishi, Hiroshi; Kasai, Hideaki

2018-05-01

The recognized importance on the studies of alloyed materials is due to the high possibility of forming designer materials that caters to different applications. In any reaction and application, the stability and configuration of the alloy combination are important. In this study, we analyzed the surface stability and segregation of ternary metal alloy system PdRuRh through first principles calculation using density functional theory (DFT). We considered the possibility of forming phases as observed in the binary combinations of elements, i.e., completely miscible, and separating phases. With that, the model we analyzed for the ternary metal alloy slabs considers forming complete atomic miscibility, segregation of each component, and segregation of one component with mixing of the two other. Our results show that for the ternary combination of Pd, Rh and Ru, the Pd atoms have high tendency to segregate at the surface, while due to the high tendency of Ru and Rh to mix, core formation of a mixed RuRh is possible. Also, we determined that the trend of stability in the binary alloy system is a good determinant of stability in the ternary alloy system.

Fundamental molecular design for precise control of thermoresponsiveness of organic polymers by using ternary systems.

PubMed

Amemori, Shogo; Kokado, Kenta; Sada, Kazuki

2012-05-23

The de novo design of thermosensitive polymers in solution has been achieved by using the addition of small organic molecules (or "effectors"). Hydrogen bonding as an attractive polymer-polymer or polymer-effector interaction substantially dominates the responsivity, causing facile switching between LCST-type and UCST-type phase transitions, control of the transition temperature, and further coincidence of the two transitions. Small molecules having a high affinity for the polymer induce UCST-type phase behavior, whereas those having a low affinity for the polymer showed LCST-type phase behavior.

Chemical effects in ion mixing of a ternary system (metal-SiO2)

NASA Technical Reports Server (NTRS)

Banwell, T.; Nicolet, M.-A.; Sands, T.; Grunthaner, P. J.

1987-01-01

The mixing of Ti, Cr, and Ni thin films with SiO2 by low-temperature (- 196-25 C) irradiation with 290 keV Xe has been investigated. Comparison of the morphology of the intermixed region and the dose dependences of net metal transport into SiO2 reveals that long range motion and phase formation probably occur as separate and sequential processes. Kinetic limitations suppress chemical effects in these systems during the initial transport process. Chemical interactions influence the subsequent phase formation.

[Influence of mobile phase composition on chiral separation of organic selenium racemates].

PubMed

Han, Xiao-qian; Qi, Bang-feng; Dun, Hui-juan; Zhu, Xin-yi; Na, Peng-jun; Jiang, Sheng-xiang; Chen, Li-ren

2002-05-01

The chiral separation of some chiral compounds with similar structure on the cellulose tris (3,5-dimethylphenylcarbamate) chiral stationary phase prepared by us was obtained. Ternary mobile phases influencing chiral recognition were investigated. A mode of interaction between the structural character of samples and chiral stationary phase is discussed. The results indicated that the retention and chiral separation of the analytes had a bigger change with minute addition of alcohols or acetonitrile as modifier in n-hexane/2-propanol (80/20, volume ratio) binary mobile phase.

9.0% power conversion efficiency from ternary all-polymer solar cells

DOE PAGES

Li, Zhaojun; Xu, Xiaofeng; Zhang, Wei; ...

2017-01-01

High-performance ternary all-polymer solar cells with outstanding efficiency of 9.0% are realized by incorporating two donor and one acceptor polymers with complementary absorption and proper energy level alignment.

Evaluation of ternary cementitious combinations : research project capsule.

DOT National Transportation Integrated Search

2009-03-01

PROBLEM: Many entities currently use fly ash, slag, and other supplementary cementitious materials (SCMs) in Portland cement concrete (PCC) pavement and structures. Although the body of knowledge is limited, several states are currently using ternary...

Anion-π interactions in active centers of superoxide dismutases.

PubMed

Ribić, Vesna R; Stojanović, Srđan Đ; Zlatović, Mario V

2018-01-01

We investigated 1060 possible anion-π interactions in a data set of 41 superoxide dismutase active centers. Our observations indicate that majority of the aromatic residues are capable to form anion-π interactions, mainly by long-range contacts, and that there is preference of Trp over other aromatic residues in these interactions. Furthermore, 68% of total predicted interactions in the dataset are multiple anion-π interactions. Anion-π interactions are distance and orientation dependent. We analyzed the energy contribution resulting from anion-π interactions using ab initio calculations. The results showed that, while most of their interaction energies lay in the range from -0 to -4kcalmol -1 , those energies can be up to -9kcalmol -1 and about 34% of interactions were found to be repulsive. Majority of the suggested anion-π interacting residues in ternary complexes are metal-assisted. Stabilization centers for these proteins showed that all the six residues found in predicted anion-π interactions are important in locating one or more of such centers. The anion-π interacting residues in these proteins were found to be highly conserved. We hope that these studies might contribute useful information regarding structural stability and its interaction in future designs of novel metalloproteins. Copyright © 2017 Elsevier B.V. All rights reserved.

Tunable multifunctional topological insulators in ternary Heusler and related compounds

NASA Astrophysics Data System (ADS)

Felser, Claudia

2011-03-01

Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe. The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1b structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin--orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantumwell structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi) to magnetism (for example GdPtBi) and heavy fermion behaviour (for example YbPtBi). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors. Heusler compounds are similar to a stuffed diamond, correspondingly, it should be possible to find the ``high Z'' equivalent of graphene in a graphite-like structure with 18 valence electrons and with inverted bands. Indeed the ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. These materials have a gap at the Fermi energy and are therefore candidates for 3D-topological insulators. Additionally they are centro-symmetric, therefore, it is possible to determine the parity of their wave functions, and hence, their topological character. Surprisingly, the compound KHgSb with the strong SOC is topologically trivial, whereas LiAuSe is found to be a topological non-trivial insulator.

Binary and ternary gas mixtures for use in glow discharge closing switches

DOEpatents

Hunter, S.R.; Christophorou, L.G.

1988-04-27

Highly efficient binary and ternary gas mixtures for use in diffuse glow discharge closing switches are disclosed. The binary mixtures are combinations of helium or neon and selected perfluorides. The ternary mixtures are combinations of helium, neon, or argon, a selected perfluoride, and a small amount of gas that exhibits enhanced ionization characteristics. These mixtures are shown to be the optimum choices for use in diffuse glow discharge closing switches by virtue if the combines physio-electric properties of the mixture components. 9 figs.

On the Relative Signs of "ROT-Effects" in Ternary and Binary Fission of 233U and 235U Nuclei Induced by Polarized Cold Neutrons

NASA Astrophysics Data System (ADS)

Danilyan, G. V.

2018-02-01

Signs of the ROT-effects in ternary fission of 233U and 235U experimentally defined by PNPI group are the same, whereas in binary fission defined by ITEP group are opposite. This contradiction cannot be explained by the errors in the experiments of both groups, since such instrumental effects would be too large not to be noticed. Therefore, it is necessary to find the answer to this problem in the differences of the ternary and binary fission mechanisms.