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Sample records for polymethacrylate structure-property correlations

  1. Effect of synthesis parameters on polymethacrylic acid xerogel structures and equilibrium swelling

    Science.gov (United States)

    Panić, V.; Jovanović, J.; Adnadjević, B.; Velicković, S.

    2009-09-01

    Hydrogels based on crosslinked polymethacrylic acid were synthesized via free-radical polymerization in aqueous solution, using N,N'-methylene bisacrylamide as a crosslinking agent and 2,2'-azobis-[2-(2-imidazolin-2-yl)propane] dihydrochloride as an initiator. The influence of the reaction parameters (the neutralization degree of methacrylic acid and the initial monomer concentration) on the equilibrium swelling degree, the swelling kinetic parameters and the basic structural properties of xerogels was investigated. The change of synthesis parameters leads to the change of the basic structural parameters of xerogel, as well as the equilibrium swelling degree and the initial swelling rate of the hydrogels. It is found that there are power form relationships between the equilibrium swelling degree, the initial swelling rate and the structural xerogel’s properties and the change of the neutralization degree of monomer, i.e. the monomer concentration. The examined correlations proved that the crosslinking density is the crucial parameter which determines all the other investigated structural and swelling parameters.

  2. Mechanical particle coating using polymethacrylate nanoparticle agglomerates for the preparation of controlled release fine particles: The relationship between coating performance and the characteristics of various polymethacrylates.

    Science.gov (United States)

    Kondo, Keita; Kato, Shinsuke; Niwa, Toshiyuki

    2017-10-30

    We aimed to understand the factors controlling mechanical particle coating using polymethacrylate. The relationship between coating performance and the characteristics of polymethacrylate powders was investigated. First, theophylline crystals were treated using a mechanical powder processor to obtain theophylline spheres (grindability of the agglomerates were attributed to differences in particle structure, resulting from consolidation between colloidal particles. High-grindability agglomerates exhibited higher pulverization as their glass transition temperature (T g ) increased and the further pulverization promoted coating. We therefore conclude that the minimization of polymethacrylate powder by pulverization is an important factor in mechanical particle coating using polymethacrylate with low deformability. Meanwhile, when product temperature during coating approaches T g of polymer, polymethacrylate was soften to show high coating performance by plastic deformation. The effective coating by this mechanism may be accomplished by adjusting the temperature in the processor to the T g . Copyright © 2017 Elsevier B.V. All rights reserved.

  3. Synthesis and Electrical Resistivity of Nickel Polymethacrylate

    Science.gov (United States)

    Chohan, M. H.; Khalid, A. H.; Zulfiqar, M.; Butt, P. K.; Khan, Farah; Hussain, Rizwan

    Synthesis of nickel polymethacrylate was carried out using methanolic solutions of sodium hydroxide and polymethacrylic acid. The electrical resistivity of the pellets made from Ni-polymethacrylate was measured at different voltages and temperatures. Results showed that the electrical resistivity of Ni-polymethacrylate decreases significantly with voltage in high temperature regions but the decrease is insignificant at temperatures nearing room temperature. The activation energy at low temperatures is approximately 0.8 eV whereas at high temperature it is in the range 0.21-0.27 eV.

  4. Predicting biomaterial property-dendritic cell phenotype relationships from the multivariate analysis of responses to polymethacrylates

    Science.gov (United States)

    Kou, Peng Meng; Pallassana, Narayanan; Bowden, Rebeca; Cunningham, Barry; Joy, Abraham; Kohn, Joachim; Babensee, Julia E.

    2011-01-01

    Dendritic cells (DCs) play a critical role in orchestrating the host responses to a wide variety of foreign antigens and are essential in maintaining immune tolerance. Distinct biomaterials have been shown to differentially affect the phenotype of DCs, which suggested that biomaterials may be used to modulate immune response towards the biologic component in combination products. The elucidation of biomaterial property-DC phenotype relationships is expected to inform rational design of immuno-modulatory biomaterials. In this study, DC response to a set of 12 polymethacrylates (pMAs) was assessed in terms of surface marker expression and cytokine profile. Principal component analysis (PCA) determined that surface carbon correlated with enhanced DC maturation, while surface oxygen was associated with an immature DC phenotype. Partial square linear regression, a multivariate modeling approach, was implemented and successfully predicted biomaterial-induced DC phenotype in terms of surface marker expression from biomaterial properties with R2prediction = 0.76. Furthermore, prediction of DC phenotype was effective based on only theoretical chemical composition of the bulk polymers with R2prediction = 0.80. These results demonstrated that immune cell response can be predicted from biomaterial properties, and computational models will expedite future biomaterial design and selection. PMID:22136715

  5. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    OpenAIRE

    Moussaid , A.; Schosseler , F.; Munch , J.; Candau , S.

    1993-01-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to t...

  6. Structure of polyacrylic acid and polymethacrylic acid solutions: a small angle neutron scattering study

    Energy Technology Data Exchange (ETDEWEB)

    Moussaid, A. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Schosseler, F. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Munch, J.P. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France)); Candau, S.J. (Lab. d' Ultrasons et de Dynamique des Fluides Complexes, Univ. Louis Pasteur, 67 - Strasbourg (France))

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiments. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionization degrees nearly quantitative agreement with the theory is found for the polyacrylic acid system. (orig.).

  7. Structure of polyacrylic acid and polymethacrylic acid solutions : a small angle neutron scattering study

    Science.gov (United States)

    Moussaid, A.; Schosseler, F.; Munch, J. P.; Candau, S. J.

    1993-04-01

    The intensity scattered from polyacrylic acid and polymethacrylic acid solutions has been measured by small angle neutron scattering experiemnts. The influence of polymer concentration, ionization degree, temperature and salt content has been investigated. Results are in qualitative agreement with a model which predicts the existence of microphases in the unstable region of the phase diagram. Quantitative comparison with the theory is performed by fitting the theoretical structure factor to the experimental data. For a narrow range of ionizaiton degrees nearly quantitative agreement with the theory is found for the polyacrylic acide system.

  8. A study of optical, mechanical and electrical properties of poly(methacrylic acid)/TiO2 nanocomposite

    Science.gov (United States)

    AL-Baradi, Ateyyah M.; Al-Shehri, Samar F.; Badawi, Ali; Merazga, Amar; Atta, A. A.

    2018-06-01

    This work is concerned with the study of the effect of titanium dioxide (TiO2) nanofillers on the optical, mechanical and electrical properties of poly(methacrylic acid) (PMAA) networks as a function of TiO2 concentration and crosslink density. The structure of the prepared samples was investigated by X-ray diffractometry (XRD) and Transmittance Electron Microscope (TEM). XRD results showed a single phase for the nanocomposites indicating that no large TiO2 aggregates in the polymer matrix. The optical properties of the prepared samples including the absorption, transmittance, energy band gap and refractive index were explored using Spectrophotometer. These measurements showed that there is a red-shift in the absorption caused by the increase of TiO2 concentration. However, the crosslink density in the polymer plays no role in changing the absorption. The energy band gap (Eg) decreases with increasing the concentration of TiO2 in the polymer matrix; whereas Eg increases with increasing the crosslink density. Moreover, the mechanical properties of PMAA/TiO2 nanocomposites by Dynamic Mechanical Analysis (DMA) showed that the viscoelasticity of PMAA decreases with adding TiO2 nanoparticles and the glass transition temperature (Tg) was also found to drop from 130 °C to 114 °C. Finally, the DC conductivity of the obtained systems was found to increase with increasing TiO2 nanoparticles in the matrix.

  9. Azobenzene-containing LC polymethacrylates highly photosensitive in broad spectral range

    Czech Academy of Sciences Publication Activity Database

    Bobrovsky, A.; Shibaev, V.; Cigl, Martin; Hamplová, Věra; Pociecha, D.; Bubnov, Alexej

    2016-01-01

    Roč. 54, č. 18 (2016), s. 2962-2970 ISSN 0887-624X R&D Projects: GA ČR GA16-12150S; GA MŠk(CZ) LH15305 Institutional support: RVO:68378271 Keywords : liquid crystals * polymethacrylate * photosensitive * azo group * smectic A * photo-optical properties Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.952, year: 2016

  10. Distributing Correlation Coefficients of Linear Structure-Activity/Property Models

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACA

    2011-12-01

    Full Text Available Quantitative structure-activity/property relationships are mathematical relationships linking chemical structure and activity/property in a quantitative manner. These in silico approaches are frequently used to reduce animal testing and risk-assessment, as well as to increase time- and cost-effectiveness in characterization and identification of active compounds. The aim of our study was to investigate the pattern of correlation coefficients distribution associated to simple linear relationships linking the compounds structure with their activities. A set of the most common ordnance compounds found at naval facilities with a limited data set with a range of toxicities on aquatic ecosystem and a set of seven properties was studied. Statistically significant models were selected and investigated. The probability density function of the correlation coefficients was investigated using a series of possible continuous distribution laws. Almost 48% of the correlation coefficients proved fit Beta distribution, 40% fit Generalized Pareto distribution, and 12% fit Pert distribution.

  11. Investigation of Complexation of Linear Poly(N-vinyl-2-pyrrolidone) with Poly(methacrylic acid-co-methyl methacrylate) Gel

    OpenAIRE

    Liu, Guoqin; Yan, Guojin; Zou, Wenjun; Li, Zhengxin

    2011-01-01

    The contraction of poly(methacrylic acid-co-methyl methacrylate) (P(MAA-co-MMA)) gel induced by complexation with linear poly(N-vinyl-2-pyrrolidone) (PVP) is quite different from that of poly(acrylic acid) (PAA) or poly(methacrylic acid) (PMAA) gel. It was found that the concentration of PVP has a strong effect on the complexation with P(MAA-co-MMA) gel. When PVP was introduced into the P(MAA-co-MMA) network, its dynamic mechanic properties vary greatly between complexed and uncomplexed netwo...

  12. Preparation of Rhodamine B Fluorescent Poly(methacrylic acid Coated Gelatin Nanoparticles

    Directory of Open Access Journals (Sweden)

    Zhenhai Gan

    2011-01-01

    Full Text Available Poly(methacrylic acid (PMAA-coated gelatin nanoparticles encapsulated with fluorescent dye rhodamine B were prepared by the coacervation method with the aim to retard the release of rhodamine B from the gelatin matrix. With sodium sulfate as coacervation reagent for gelatin, a kind of biopolymer with excellent biocompatibility, the formed gelatin nanoparticles were cross-linked by formaldehyde followed by the polymerization of methacrylic acid coating. The fluorescent poly(methacrylic acid coated gelatin (FPMAAG nanoparticles had a uniform spherical shape and a size distribution of 60±5 nm. Infrared spectral analysis confirmed the formation of PMAA coating on the gelatin nanoparticles. Based on UV-Vis spectra, the loading efficiency of rhodamine B for the FPMAAG nanoparticles was 0.26 μg per mg nanoparticles. The encapsulated rhodamine B could sustain for two weeks. Favorable fluorescence property and fluorescence imaging of cells confirmed that the FPMAAG nanoparticles have promising biochemical, bioanalytical, and biomedical applications.

  13. Investigation of Complexation of Linear Poly(N-vinyl-2-pyrrolidone with Poly(methacrylic acid-co-methyl methacrylate Gel

    Directory of Open Access Journals (Sweden)

    Guoqin Liu

    2011-01-01

    Full Text Available The contraction of poly(methacrylic acid-co-methyl methacrylate (P(MAA-co-MMA gel induced by complexation with linear poly(N-vinyl-2-pyrrolidone (PVP is quite different from that of poly(acrylic acid (PAA or poly(methacrylic acid (PMAA gel. It was found that the concentration of PVP has a strong effect on the complexation with P(MAA-co-MMA gel. When PVP was introduced into the P(MAA-co-MMA network, its dynamic mechanic properties vary greatly between complexed and uncomplexed networks. It had the following results: (1 the higher modulus ratio; (2 a slight contraction of gel.

  14. Structure and property correlations in FeS

    Energy Technology Data Exchange (ETDEWEB)

    Kuhn, S.J. [Materials Science & Technology Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Department of Physics , University of Notre Dame , Notre Dame , IN 46556 (United States); Kidder, M.K. [Chemical Sciences Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Parker, D.S. [Materials Science & Technology Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Cruz, C. dela [Quantum Condensed Matter Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); McGuire, M.A.; Chance, W.M.; Li, Li [Materials Science & Technology Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Debeer-Schmitt, L. [Chemical and Engineering Materials Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Ermentrout, J. [Materials Science & Technology Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Littrell, K.C. [Chemical and Engineering Materials Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States); Eskildsen, M.R. [Department of Physics , University of Notre Dame , Notre Dame , IN 46556 (United States); Sefat, A.S. [Materials Science & Technology Division, Oak Ridge National Laboratory , Oak Ridge , TN 37831 (United States)

    2017-03-15

    Highlights: • Similar to other iron chalcogenides of FeSe and FeTe, the structure and composition of FeS is highly correlated to its superconductivity. For iron-sulfide (FeS), we report the correlation between the structural details with its magnetic and superconducting properties. • While our FeS with a = 3.6772(7) Å is a filamentary superconductor coexisting with an antiferromagnetic phase, previously reported samples with a > 3.68 Å are bulk superconductors with no magnetism, and those with a ≈ 3.674 Å show magnetic properties. The a lattice of ≥3.68 Å seem to be crucial for causing bulk superconductivity in the tetragonal phase, which is relevant to iron stoichiometry and sulfur height from the iron plane. • For Fe{sub 0.93}S, we report evidence for the coexistence of antiferromagnetism at T{sub N} = 116 and filamentary superconductivity below T{sub c} = 4 K. While temperature neutron diffraction data reveals antiferromagnetic commensurate ordering with wave vector k{sub m} = (0.25,0.25,0), our magnetization results shows shielding and diamagnetism. - Abstract: For iron-sulfide (FeS), we investigate the correlation between the structural details, including its dimensionality and composition, with its magnetic and superconducting properties. We compare, theoretically and experimentally, the two-dimensional (2D) layered tetragonal (“t-FeS”) phase with the 3D hexagonal ('h-FeS') phase. X-ray diffraction reveals iron-deficient chemical compositions of t-Fe{sub 0.93(1)}S and h-Fe{sub 0.84(1)}S that show no low-temperature structural transitions. First-principles calculations reveal a high sensitivity of the 2D structure to the electronic and magnetic properties, predicting marginal antiferromagnetic instability for our compound (sulfur height of z{sub S} = 0.252) with an ordering energy of about 11 meV/Fe, while the 3D phase is magnetically stable. Experimentally, h-Fe{sub 0.84}S orders magnetically well above room

  15. Structure-property-processing correlations in freeze-cast composite scaffolds.

    Science.gov (United States)

    Hunger, Philipp M; Donius, Amalie E; Wegst, Ulrike G K

    2013-05-01

    Surprisingly few reports have been published, to date, on the structure-property-processing correlations observed in freeze-cast materials directionally solidified from polymer solutions, or ceramic or metal slurries. The studies that exist focus on properties of sintered ceramics, that is materials whose structure was altered by further processing. In this contribution, we report first results on correlations observed in alumina-chitosan-gelatin composites, which were chosen as a model system to test and compare the effect of particle size and processing parameters on their mechanical properties at a specific composition. Our study reveals that highly porous (>90%) hybrid materials can be manufactured by freeze casting, through the self-assembly of a polymer and a ceramic phase that occurs during directional solidification, without the need of additional processing steps such as sintering or infiltration. It further illustrates that the properties of freeze-cast hybrid materials can independently be tailored at two levels of their structural hierarchy, allowing for the simultaneous optimization of both mechanical and structural requirements. An increase in freezing rate resulted in decreases in lamellar spacing, cell wall thickness, pore aspect ratio and cross-sectional area, as well as increases in both Young's modulus and compressive yield strength. The mechanical properties of the composite scaffolds increased with an increasing particle size. The results show that both structure and mechanical properties of the freeze-cast composites can be custom-designed and that they are thus ideally suited for a large variety of applications that require high porosity at low or medium load-bearing capacity. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  16. Antiviral Activity of Polyacrylic and Polymethacrylic Acids

    Science.gov (United States)

    De Somer, P.; De Clercq, E.; Billiau, A.; Schonne, E.; Claesen, M.

    1968-01-01

    Polyacrylic acid (PAA) and polymethacrylic acid (PMAA) were investigated for their antiviral properties in tissue culture. Compared to other related polyanions, as dextran sulfate, polystyrene sulfonate, polyvinyl sulfate, and polyphloroglucinol phosphate, PAA and PMAA were found to be significantly more antivirally active and less cytotoxic. PMAA added 24 hr prior to virus inoculation inhibited viral growth most efficiently but it was still effective when added 3 hr after infection. Neither a direct irreversible action on the virus nor inhibition of virus penetration into the cell could explain the antiviral activity of PMAA. PMAA inhibited the adsorption of the virus to the host cell and suppressed the one-cycle viral synthesis in tissue cultures inoculated with infectious RNA. PMID:4302187

  17. CW-laser induced microchannels in dye-polymethacrylic acid films

    OpenAIRE

    M.A. Camacho-López

    2007-01-01

    In this work we report on the formation of microchannels on dye-polymethacrylic acid films using a cw-laser. A focalized beam of a He-Ne laser (632.8 nm emission line) was used to form microchannels on the films. It was found that there exists a laser power density threshold for a pit formation that depends on the dye concentration. The dimensions of the laser-induced channels are dependent on the laser power density. Microchannel formation in the transparent polymethacrylic acid films was no...

  18. Hydrophobic interactions between polymethacrylic acid and sodium laureth sulfate in aqueous solutions

    Science.gov (United States)

    Yaremko, Z. M.; Fedushinskaya, L. B.; Burka, O. A.; Soltys, M. N.

    2014-09-01

    The role of hydrophobic interaction in the development of associative processes is demonstrated, based on the concentration dependences of the viscosity and pH of binary solutions of polymethacrylic acid as an anionic polyelectrolyte and sodium laureth sulfate as an anionic surfactant. It is found that the inflection point on the dependence of the difference between the pH values of binary solutions of polymethacrylic acid and sodium laureth sulfate on the polyelectrolyte concentration is a criterion for determining the predominant contribution from hydrophobic interaction, as is the inflection point on the dependence of pH of individual solutions of polymethacrylic acid on the polyelectrolyte concentration.

  19. Preparation of Rhodamine B Fluorescent Poly(methacrylic acid) Coated Gelatin Nanoparticles

    OpenAIRE

    Gan, Zhenhai; Ju, Jianhui; Zhang, Ting; Wu, Daocheng

    2011-01-01

    Poly(methacrylic acid) (PMAA)-coated gelatin nanoparticles encapsulated with fluorescent dye rhodamine B were prepared by the coacervation method with the aim to retard the release of rhodamine B from the gelatin matrix. With sodium sulfate as coacervation reagent for gelatin, a kind of biopolymer with excellent biocompatibility, the formed gelatin nanoparticles were cross-linked by formaldehyde followed by the polymerization of methacrylic acid coating. The fluorescent poly(methacrylic acid)...

  20. Mechanical properties of structural amorphous steels: Intrinsic correlations, conflicts, and optimizing strategies

    International Nuclear Information System (INIS)

    Liu, Z. Q.; Zhang, Z. F.

    2013-01-01

    Amorphous steels have demonstrated superior properties and great potentials for structural applications since their emergence, yet it still remains unclear about how and why their mechanical properties are correlated with other factors and how to achieve intended properties by designing their compositions. Here, the intrinsic interdependences among the mechanical, thermal, and elastic properties of various amorphous steels are systematically elucidated and a general trade-off relation is exposed between the strength and ductility/toughness. Encouragingly, a breakthrough is achievable that the strength and ductility/toughness can be simultaneously improved by tuning the compositions. The composition dependences of the properties and alloying effects are further analyzed thoroughly and interpreted from the fundamental plastic flow and atomic bonding characters. Most importantly, systematic strategies are outlined for optimizing the mechanical properties of the amorphous steels. The study may help establish the intrinsic correlations among the compositions, atomic structures, and properties of the amorphous steels, and provide useful guidance for their alloy design and property optimization. Thus, it is believed to have implications for the development and applications of the structural amorphous steels

  1. Optical anisotropy of polyimide and polymethacrylate containing photocrosslinkable chalcone group in the side chain under irradiation of a linearly polarized UV light

    CERN Document Server

    Choi, D H

    2002-01-01

    Photocrosslinkable soluble polyimide and polymethacrylate compound were synthesized for studying the optically induced anisotropy of the thin films. Chalcone group was introduced into the side chain unit of two polymers. We observed a photodimerization behavior between the double bonds in the chalcone group and an optical anisotropy of these materials by irradiation of a linearly polarized UV light (LPL). Optical anisotropy of the thin film was also investigated by using polarized UV absorption spectroscopy.The dynamic property of optical anisotropy in photoreactive polyimide was compared to that in polymethacrylate containing chalcone group in the side chain.

  2. Correlated structure-optical properties studies of plasmonic nanoparticles

    International Nuclear Information System (INIS)

    Ringe, Emilie; Duyne, Richard P Van; Marks, Laurence D

    2014-01-01

    Interest in nanotechnology is driven by unprecedented means to tailor the physical behaviour via structure and composition. Unlike bulk materials, minute changes in size and shape can affect the optical properties of nanoparticles. Characterization, understanding, and prediction of such structure-function relationships is crucial to the development of novel applications such as plasmonic sensors, devices, and drug delivery systems. Such knowledge has been recently vastly expanded through systematic, high throughput correlated measurements, where the localized surface plasmon resonance (LSPR) is probed optically and the particle shape investigated with electron microscopy. This paper will address some of the recent experimental advances in single particle studies that provide new insight not only on the effects of size, composition, and shape on plasmonic properties but also their interrelation. Plasmon resonance frequency and decay, substrate effects, size, shape, and composition will be explored for a variety of plasmonic systems

  3. Correlation between fuel structure and mechanical properties of UO2

    International Nuclear Information System (INIS)

    Blank, H.; Mandler, R.; Matzke, H.; Routbort, J.; Werner, P.

    1982-10-01

    The relation between the structure of a UO 2 fuel and its mechanical properties are discussed and illustrated for particular types of UO 2 by measurements of fracture surface energy, hardness, fracture stress and of compressive deformation at 1870 and 1970 0 K. This gives the background for treating the question whether it is possible to find a simple experimental method for correlating the mechanical properties of UO 2 before irradiation with those after various irradiation histories. Hardness measurements might be such a method if combined with a detailed structural analysis and sufficient knowledge about the irradiation history

  4. Structure-topology-property correlations of sodium phosphosilicate glasses.

    Science.gov (United States)

    Hermansen, Christian; Guo, Xiaoju; Youngman, Randall E; Mauro, John C; Smedskjaer, Morten M; Yue, Yuanzheng

    2015-08-14

    In this work, we investigate the correlations among structure, topology, and properties in a series of sodium phosphosilicate glasses with [SiO2]/[SiO2 + P2O5] ranging from 0 to 1. The network structure is characterized by (29)Si and (31)P magic-angle spinning nuclear magnetic resonance and Raman spectroscopy. The results show the formation of six-fold coordinated silicon species in phosphorous-rich glasses. Based on the structural data, we propose a formation mechanism of the six-fold coordinated silicon, which is used to develop a quantitative structural model for predicting the speciation of the network forming units as a function of chemical composition. The structural model is then used to establish a temperature-dependent constraint description of phosphosilicate glass topology that enables prediction of glass transition temperature, liquid fragility, and indentation hardness. The topological constraint model provides insight into structural origin of the mixed network former effect in phosphosilicate glasses.

  5. Polymethacrylic acid as a new precursor of CuO nanoparticles

    Science.gov (United States)

    Hosny, Nasser Mohammed; Zoromba, Mohamed Shafick

    2012-11-01

    Polymethacrylic acid and its copper complexes have been synthesized and characterized. These complexes have been used as precursors to produce CuO nanoparticles by thermal decomposition in air. The stages of decompositions and the calcination temperature of the precursors have been determined from thermal analyses (TGA). The obtained CuO nanoparticles have been characterized by X-ray diffraction (XRD), scanning tunneling microscopy (STM) and transmission electron microscopy (TEM). XRD showed a monoclinic structure with particle size 8-20 nm for the synthesized copper oxide nanoparticles. These nanoparticles are catalytically active in decomposing hydrogen peroxide and a mechanism of decomposition has been suggested.

  6. Poly(methacrylic) Acid and g-methacryloxypropyltrimethoxy Silane/Clay Nanocomposites Prepared by In-Situ Polymerization

    OpenAIRE

    GÜLTEK, Ahmet; SEÇKİN, Turgay

    2002-01-01

    Poly(methacrylic acid) and poly(acrylic acid) nanocomposites were prepared by in-situ polymerization of g-methacryloxypropyltrimethoxysilane (A174)/clay nanocomposites in which the macromonomer was generated by grafting A-174 onto activated clay samples via hydroxyl groups or via intercalation. In- situ polymerization was carried out in the presence of an initiator. It was found that the structural affinity between the methacrylic or acrylic acid monomers and the amount of clay playe...

  7. Structure correlation and chemistry

    International Nuclear Information System (INIS)

    Buergi, H.B.

    1998-01-01

    The main goal of crystal and molecular structure determination is to provide a starting point for understanding the physical, chemical and biological properties of matter. At present, results from nearly 300000 crystal structure studies are available in computer-readable form. Structure correlation attempts to extract knowledge and understanding from this body of information, which is not available from its parts. This article reviews some typical examples: libraries of prototypal molecular dimensions, mappings of chemical reaction pathways, correlations between structure on one hand and energy, reaction rate, catalytic activity or magnetism on the other. The knowledge gained from structure-correlation studies, together with quantum-chemical and other modeling techniques, provides conceptual and practical tools for designing molecules and materials with tailor-made properties. (orig.)

  8. On the correlation between fuel structure and mechanical properties of UO2

    International Nuclear Information System (INIS)

    Blank, H.; Mandler, R.; Matzke, H.; Routbort, J.; Werner, P.

    1983-01-01

    The relation between the structure of a UO 2 fuel and its mechanical properties are discussed and illustrated for particular types of UO 2 by measurements of fracture surface energy, hardness, fracture stress and compressive deformation at 1870 and 1970 K. This gives the background for treating the question whether it is possible to find a simple experimental method for correlating the mechanical properties of UO 2 before irradiation with those after various irradiation histories. Hardness measurements might be such a method if combined with a detailed structural analysis and sufficient knowledge about the irradiation history. However, for a meaningful interpretation of the data the presently available 'classical' methods of fracture mechanics are inadequate and, furthermore, sufficient additional (not yet available) information on the relations between mechanical properties and structural details are required. (author)

  9. Molecularly oriented surface relief formation in polymethacrylates comprising N-benzylideneaniline derivative side groups

    Science.gov (United States)

    Kawatsuki, Nobuhiro; Hosoda, Risa; Kondo, Mizuho; Sasaki, Tomoyuki; Ono, Hiroshi

    2014-12-01

    Molecularly oriented surface relief (SR) formation in polymethacrylates with N-benzylideneaniline (NBA) derivative side groups is investigated by holographic exposure using a 325 nm He-Cd laser. Because the NBA moieties show a photoinduced orientation perpendicular to the polarization of light, polarization holography successfully forms a molecularly oriented SR structure in accordance with the polarization distribution that includes p-polarized components. Although intensity holography induces molecular orientation, it does not generate a satisfactory SR structure. In all the holographic modes, the SR depth depends on the direction of the C=N bonds in the NBA moieties and the photoproducts affect the SR formation ability.

  10. Study of the effect of external heating and internal temperature build-up during polymerization on the morphology of porous polymethacrylate adsorbent

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Chan Yi, E-mail: vicchanyiwei@hotmail.com; Ongkudon, Clarence M., E-mail: clarence@ums.edu.my; Kansil, Tamar, E-mail: tamarkansil87@gmail.com [Biotechnology Research Institute, Universiti Malaysia Sabah, Jalan UMS, 88400 Kota Kinabalu, Sabah (Malaysia)

    2015-07-22

    Modern day synthesis protocols of methacrylate monolithic polymer adsorbent are based on existing polymerization blueprint without a thorough understanding of the dynamics of pore structure and formation. This has resulted in unproductiveness of polymer adsorbent consequently affecting purity and recovery of final product, productivity, retention time and cost effectiveness of the whole process. The problems magnified in monolith scaling-up where internal heat buildup resulting from external heating and high exothermic polymerization reaction was reflected in cracking of the adsorbent. We believe that through careful and precise control of the polymerization kinetics and parameters, it is possible to prepare macroporous methacrylate monolithic adsorbents with controlled pore structures despite being carried out in an unstirred mould. This research involved the study of the effect of scaling-up on pore morphology of monolith, in other words, porous polymethacrylate adsorbents that were prepared via bulk free radical polymerization process by imaging the porous morphology of polymethacrylate with scanning electron microscope.

  11. Unique Intramolecular Electronic Communications in Mono-ferrocenylpyrimidine Derivatives: Correlation between Redox Properties and Structural Nature

    International Nuclear Information System (INIS)

    Xiang, Debo; Noel, Jerome; Shao, Huibo; Dupas, Georges; Merbouh, Nabyl; Yu, Hua-Zhong

    2015-01-01

    Highlights: • Unique intramolecular electronic communications (electron withdrawing and π-bond delocalization effects) exist in the mono-ferrocenylpyrimidine derivatives. • The redox potential shift correlates the pyrimidine ring torsion angle with the extent of electron delocalization. • The correlation between redox properties and structural nature in mono-ferrocenylpyrimidine derivatives is evident. - Abstract: The correlation between redox properties and structural nature in a complete set of mono-ferrocenylpyrimidine derivatives (2-ferrocenylpyrimidine, 2-FcPy; 4-ferrocenylpyrimidine, 4-FcPy; 5-ferrocenylpyrimidine, 5-FcPy) was evaluated by investigating the intramolecular electronic communications. Both conventional electrochemical measurements in organic solvents and thin-film voltammetric studies of these compounds were carried out. It was discovered that their formal potentials are significantly different from each other, and shift negatively in the order of 4-FcPy > 5-FcPy > 2-FcPy. This result suggests that the intramolecular electronic communication is dictated by the delocalization effect of the π-bonding systems in 2-FcPy, and that the electron-withdrawing effect of the nitrogen atoms in the pyrimidine ring plays the key role in 4-FcPy and 5-FcPy. The single crystal X-ray structure analyis and Density Functional Theory (DFT) calculation provided additional evidence (e.g., different torsion angles between the cyclopentadienyl and pyrimidine rings) to support the observed correlation between the redox properties and structural nature

  12. Structural characterization of a poly(methacrylic acid)-poly(methyl methacrylate) copolymer by nuclear magnetic resonance and mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Giordanengo, Remi [Universites Aix-Marseille I, II et III - CNRS, UMR 6264: Laboratoire Chimie Provence, Spectrometries Appliquees a la Chimie Structurale, F-13397 Marseille (France); Viel, Stephane [Aix-Marseille Universite - CNRS, UMR 6263: Institut des Sciences Moleculaires de Marseille, Chimiometrie et Spectrometries, F-13397 Marseille (France); Hidalgo, Manuel; Allard-Breton, Beatrice [ARKEMA, Centre de Recherche Rhone Alpes, Rue Henri Moissan, F-69493 Pierre-Benite (France); Thevand, Andre [Universites Aix-Marseille I, II et III - CNRS, UMR 6264: Laboratoire Chimie Provence, Spectrometries Appliquees a la Chimie Structurale, F-13397 Marseille (France); Charles, Laurence, E-mail: laurence.charles@univ-provence.fr [Universites Aix-Marseille I, II et III - CNRS, UMR 6264: Laboratoire Chimie Provence, Spectrometries Appliquees a la Chimie Structurale, F-13397 Marseille (France)

    2009-11-03

    Mass spectrometry (MS) and nuclear magnetic resonance (NMR) have been combined to achieve the complete microstructural characterization of a poly(methacrylic acid)-poly(methyl methacrylate) (PMAA-PMMA) copolymer synthesized by nitroxide-mediated polymerization. Various PMAA-PMMA species could be identified which mainly differ in terms of terminaisons. {sup 1}H and {sup 13}C NMR experiments revealed the structure of the end-groups as well as the proportion of each co-monomer in the copolymers. These end-group masses were further confirmed from m/z values of doubly charged copolymer anions detected in the single stage mass spectrum. In contrast, copolymer composition derived from MS data was not consistent with NMR results, obviously due to strong mass bias well known to occur during electrospray ionization of these polymeric species. Tandem mass spectrometry could reveal the random nature of the copolymer based on typical dissociation reactions, i.e., water elimination occurred from any two contiguous MAA units while MAA-MMA pairs gave rise to the loss of a methanol molecule. Polymer backbone cleavages were also observed to occur and gave low abundance fragment ions which allowed the structure of the initiating end-group to be confirmed.

  13. Synthesis and characterization of microparticles based on poly-methacrylic acid with glucose oxidase for biosensor applications.

    Science.gov (United States)

    Hervás Pérez, J P; López-Ruiz, B; López-Cabarcos, E

    2016-01-01

    In the line of the applicability of biocompatible monomers pH and temperature dependent, we assayed poly-methacrylic acid (p-MAA) microparticles as immobilization system in the design of enzymatic biosensors. Glucose oxidase was used as enzyme model for the study of microparticles as immobilization matrices and as biological material in the performance of glucose biosensors. The enzyme immobilization method was optimized by investigating the influence of monomer concentration and cross-linker content (N',N'-methylenebisacrylamide), used in the preparation of the microparticles in the response of the biosensors. The kinetics of the polymerization and the effects of the temperature were studied, also the conversion of the polymerization was determinates by a weight method. The structure of the obtained p-MAA microparticles were studied through scanning electron microscopy (SEM) and differential scanning microscopy (DSC). The particle size measurements were performed with a Galai-Cis 1 particle analyzer system. Furthermore, the influence of the swelling behavior of hydrogel matrix as a function of pH and temperature were studied. Analytical properties such as sensitivity, linear range, response time and detection limit were studied for the glucose biosensors. The sensitivity for glucose detection obtained with poly-methacrylic acid (p-MAA) microparticles was 11.98mAM(-1)cm(-2) and 10μM of detection limit. A Nafion® layer was used to eliminate common interferents of the human serum such as uric and ascorbic acids. The biosensors were used to determine glucose in human serum samples with satisfactory results. When stored in a frozen phosphate buffer solution (pH 6.0) at -4°C, the useful lifetime of all biosensors was at least 550 days. Copyright © 2015 Elsevier B.V. All rights reserved.

  14. Pathogenic properties of Alzheimer’s β -amyloid identi fi ed from structureproperty patient- phenotype correlations

    DEFF Research Database (Denmark)

    Tiwari, Manish Kumar; Kepp, Kasper Planeta

    2015-01-01

    β -Amyloid (A β ) plays a central role in Alzheimer’s disease (AD), but the speci fi c molecular mechanism and associated structures remain unknown. We compiled patient data for carriers of genetic variants of A β that cause AD and correlated these data against chemical properties for 56 mutant...

  15. Ga and Al doped zinc oxide thin films for transparent conducting oxide applications: Structure-property correlations

    Science.gov (United States)

    Temizer, Namik K.; Nori, Sudhakar; Narayan, Jagdish

    2014-01-01

    We report a detailed investigation on the structure-property correlations in Ga and Al codoped ZnO films on c-sapphire substrates where the thin film microstructure varies from nanocrystalline to single crystal. We have achieved highly epitaxial films with very high optical transmittance (close to 90%) and low resistivity (˜110 μΩ-cm) values. The films grown in an ambient oxygen partial pressure (PO2) of 5 × 10-2 Torr and at growth temperatures from room temperature to 600 °C show semiconducting behavior, whereas samples grown at a PO2 of 1 × 10-3 Torr show metallic nature. The most striking feature is the occurrence of resistivity minima at relatively high temperatures around 110 K in films deposited at high temperatures. The measured optical and transport properties were found to be a strong function of growth conditions implying that the drastic changes are brought about essentially by native point defects. The structure-property correlations reveal that point defects play an important role in modifying the structural, optical, electrical, and magnetic properties and such changes in physical properties are controlled predominantly by the defect content.

  16. Obtention of zinc polymethacrylate via free radicals induced by gamma radiation

    International Nuclear Information System (INIS)

    Urena N, F.; Flores E, J.

    2000-01-01

    The objective of this work was to synthesise the monomer of zinc methacrylate and subsequently to carry out the polymerization reaction with the purpose to obtain the compound desired, the zinc polymethacrylate. For this it was used a gamma radiation source, 60 Co, as initiator of the polymerization reaction. (Author)

  17. Investigation of complex formation processes of hydroxypropylmethylcellulose and polymethacrylic acid in aqueous solutions

    OpenAIRE

    M. Katayeva; R. Mangazbayeva; R. Abdykalykova

    2012-01-01

    The complex formation process of hydroxypropylcellulose (HPC) with polymethacrylic acid (PMA) have been studied using methods of turbidimetric and viscosimetric titration. Position of maximum depending on polymer concentration and molecular mass of polysaccharide have different values.

  18. TaSiN nanocomposite thin films: Correlation between structure, chemical composition, and physical properties

    International Nuclear Information System (INIS)

    Ramírez, G.; Oezer, D.; Rivera, M.; Rodil, S.E.; Sanjinés, R.

    2014-01-01

    The structural and electronic properties of fcc-TaN/SiN x nanocomposite thin films deposited by reactive magnetron sputtering have been investigated as function of the N and Si contents. Our studies have been mainly focused on three different types of nanocomposite Ta x Si y N z films based on: nitrogen deficient fcc-TaN 0.88 , nearly stoichiometric fcc-TaN, and over-stoichiometric fcc-TaN 1.2 with the Si contents in the range from 0 to about 15 at.%. The optical properties were investigated by ellipsometric measurements, while the DC. electrical resistivity was measured using the van der Pauw configuration at 300 K. The optical measurements were interpreted using the standard Drude–Lorentz model. The results showed that the electronic properties are closely correlated with both the compositional and the structural modifications of the Ta x Si y N z films induced by the addition of Si atoms, and also depending on the stoichiometry of the starting fcc-TaN system. Thus, depending on both the nitrogen and the silicon contents, the fcc-Ta x Si y N z films can exhibit room temperature resistivity values ranging from 10 2 μΩ cm to about 6 × 10 4 μΩ cm. - Highlights: • TaSiN films were grown using dual magnetron sputtering system. • The physical and structural properties were correlated with the deposition parameters. • The electrical properties were influenced by the nitrogen and silicon contents on the films

  19. Investigation of complex formation processes of hydroxypropylmethylcellulose and polymethacrylic acid in aqueous solutions

    Directory of Open Access Journals (Sweden)

    M. Katayeva

    2012-12-01

    Full Text Available The complex formation process of hydroxypropylcellulose (HPC with polymethacrylic acid (PMA have been studied using methods of turbidimetric and viscosimetric titration. Position of maximum depending on polymer concentration and molecular mass of polysaccharide have different values.

  20. Dose responses in a normoxic polymethacrylic acid gel dosimeter using optimal CT scanning parameters

    Energy Technology Data Exchange (ETDEWEB)

    Cho, K.H. [Department of Radiation Oncology, College of Medicine, Soonchunhyang University, Bucheon 420-767 (Korea, Republic of); Department of Medical Physics, Kyonggi University, Suwon 443-760 (Korea, Republic of); Cho, S.J. [Department of Radiation Oncology, College of Medicine, Eulji University, Seongnam 461-713 (Korea, Republic of); Lee, S. [Department of Radiation Oncology, College of Medicine, Korea University, Seoul 130-701 (Korea, Republic of); Lee, S.H. [Cheil General Hospital and Women' s Healthcare Center, Kwandong University College of Medicine, Seoul 100-380 (Korea, Republic of); Min, C.K.; Kim, Y.H.; Moon, S.K.; Kim, E.S.; Chang, A.R. [Department of Radiation Oncology, College of Medicine, Soonchunhyang University, Bucheon 420-767 (Korea, Republic of); Kwon, S.I., E-mail: sikwon@kyonggi.ac.kr [Department of Medical Physics, Kyonggi University, Suwon 443-760 (Korea, Republic of)

    2012-05-21

    The dosimetric characteristics of normoxic polymethacrylic acid gels are investigated using optimal CT scanning parameters and the possibility of their clinical application is also considered. The effects of CT scanning parameters (tube voltage, tube current, scan time, slick thickness, field of view, and reconstruction algorithm) are experimentally investigated to determine the optimal parameters for minimizing the amount of noise in images obtained using normoxic polymethacrylic acid gel. In addition, the dose sensitivity, dose response, accuracy, and reproducibility of the normoxic polymethacrylic acid gel are evaluated. CT images are obtained using a head phantom that is fabricated for clinical applications. In addition, IMRT treatment planning is performed using a Tomotherapy radiation treatment planning system. A program for analyzing the results is produced using Visual C. A comparison between the treatment planning and the CT images of irradiated gels is performed. The dose sensitivity is found to be 2.41{+-}0.04 HGy{sup -1}. The accuracies of dose evaluation at doses of 2 Gy and 4 Gy are 3.0% and 2.6%, respectively, and their reproducibilities are 2.0% and 2.1%, respectively. In the comparison of gel and Tomotherpay planning, the pass rate of the {gamma}-index, based on the reference values of a dose error of 3% and a DTA of 3 mm, is 93.7%.

  1. Dose responses in a normoxic polymethacrylic acid gel dosimeter using optimal CT scanning parameters

    Science.gov (United States)

    Cho, K. H.; Cho, S. J.; Lee, S.; Lee, S. H.; Min, C. K.; Kim, Y. H.; Moon, S. K.; Kim, E. S.; Chang, A. R.; Kwon, S. I.

    2012-05-01

    The dosimetric characteristics of normoxic polymethacrylic acid gels are investigated using optimal CT scanning parameters and the possibility of their clinical application is also considered. The effects of CT scanning parameters (tube voltage, tube current, scan time, slick thickness, field of view, and reconstruction algorithm) are experimentally investigated to determine the optimal parameters for minimizing the amount of noise in images obtained using normoxic polymethacrylic acid gel. In addition, the dose sensitivity, dose response, accuracy, and reproducibility of the normoxic polymethacrylic acid gel are evaluated. CT images are obtained using a head phantom that is fabricated for clinical applications. In addition, IMRT treatment planning is performed using a Tomotherapy radiation treatment planning system. A program for analyzing the results is produced using Visual C. A comparison between the treatment planning and the CT images of irradiated gels is performed. The dose sensitivity is found to be 2.41±0.04 HGy-1. The accuracies of dose evaluation at doses of 2 Gy and 4 Gy are 3.0% and 2.6%, respectively, and their reproducibilities are 2.0% and 2.1%, respectively. In the comparison of gel and Tomotherpay planning, the pass rate of the γ-index, based on the reference values of a dose error of 3% and a DTA of 3 mm, is 93.7%.

  2. Correlation between the structural and optical properties of ion-assisted hafnia thin films

    Science.gov (United States)

    Scaglione, Salvatore; Sarto, Francesca; Alvisi, Marco; Rizzo, Antonella; Perrone, Maria R.; Protopapa, Maria L.

    2000-03-01

    The ion beam assistance during the film growth is one of the most useful method to obtain dense film along with improved optical and structural properties. Afnia material is widely used in optical coating operating in the UV region of the spectrum and its optical properties depend on the production method and the physical parameters of the species involved in the deposition process. In this work afnia thin films were evaporated by an e-gun and assisted during the growth process. The deposition parameters, ion beam energy, density of ions impinging on the growing film and the number of arrival atoms from the crucible, have been related to the optical and structural properties of the film itself. The absorption coefficient and the refractive index were measured by spectrophotometric technique while the microstructure has been studied by means of x-ray diffraction. A strictly correlation between the grain size, the optical properties and the laser damage threshold measurements at 248 nm was found for the samples deposited at different deposition parameters.

  3. Fine structure of spectral properties for random correlation matrices: an application to financial markets.

    Science.gov (United States)

    Livan, Giacomo; Alfarano, Simone; Scalas, Enrico

    2011-07-01

    We study some properties of eigenvalue spectra of financial correlation matrices. In particular, we investigate the nature of the large eigenvalue bulks which are observed empirically, and which have often been regarded as a consequence of the supposedly large amount of noise contained in financial data. We challenge this common knowledge by acting on the empirical correlation matrices of two data sets with a filtering procedure which highlights some of the cluster structure they contain, and we analyze the consequences of such filtering on eigenvalue spectra. We show that empirically observed eigenvalue bulks emerge as superpositions of smaller structures, which in turn emerge as a consequence of cross correlations between stocks. We interpret and corroborate these findings in terms of factor models, and we compare empirical spectra to those predicted by random matrix theory for such models.

  4. Fine structure of spectral properties for random correlation matrices: An application to financial markets

    Science.gov (United States)

    Livan, Giacomo; Alfarano, Simone; Scalas, Enrico

    2011-07-01

    We study some properties of eigenvalue spectra of financial correlation matrices. In particular, we investigate the nature of the large eigenvalue bulks which are observed empirically, and which have often been regarded as a consequence of the supposedly large amount of noise contained in financial data. We challenge this common knowledge by acting on the empirical correlation matrices of two data sets with a filtering procedure which highlights some of the cluster structure they contain, and we analyze the consequences of such filtering on eigenvalue spectra. We show that empirically observed eigenvalue bulks emerge as superpositions of smaller structures, which in turn emerge as a consequence of cross correlations between stocks. We interpret and corroborate these findings in terms of factor models, and we compare empirical spectra to those predicted by random matrix theory for such models.

  5. Correlation between RUST assessments of fracture healing to structural and biomechanical properties.

    Science.gov (United States)

    Cooke, Margaret E; Hussein, Amira I; Lybrand, Kyle E; Wulff, Alexander; Simmons, Erin; Choi, Jeffrey H; Litrenta, Jody; Ricci, William M; Nascone, Jason W; O'Toole, Robert V; Morgan, Elise F; Gerstenfeld, Louis C; Tornetta, Paul

    2018-03-01

    Radiographic Union Score for Tibia (RUST) and modified RUST (mRUST) are radiographic tools for quantitatively evaluating fracture healing using a cortical scoring system. This tool has high intra-class correlation coefficients (ICCs); however, little evidence has evaluated the scores against the physical properties of bone healing. Closed, stabilized fractures were made in the femora of C3H/HeJ male mice (8-12 week-old) of two dietary groups: A control and a phosphate restricted diet group. Micro-computed tomography (µCT) and torsion testing were carried out at post-operative days (POD) 14, 21, 35, and 42 (n = 10-16) per group time-point. Anteroposterior and lateral radiographic views were constructed from the µCT scans and scored by five raters. The raters also indicated if the fracture were healed. ICCs were 0.71 (mRUST) and 0.63 (RUST). Both RUST scores were positively correlated with callus bone mineral density (BMD) (r = 0.85 and 0.80, p RUST scores positively correlated with callus strength (r = 0.35 and 0.26, p RUST ≥10 and had excellent relationship to structural and biomechanical metrics. Effect of delayed healing due to phosphate dietary restrictions was found at later time points with all mechanical properties (p RUST scores (p > 0.318). Clinical relevance of this study is both RUST scores showed high correlation to physical properties of healing and generally distinguished healed vs. non-healed fractures. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:945-953, 2018. © 2017 Orthopaedic Research Society. Published by Wiley Periodicals, Inc.

  6. Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

    International Nuclear Information System (INIS)

    Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost

    2015-01-01

    Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance

  7. Regularities in the association of polymethacrylic acid with benzethonium chloride in aqueous solutions

    Science.gov (United States)

    Tugay, A. V.; Zakordonskiy, V. P.

    2006-06-01

    The association of cationogenic benzethonium chloride with polymethacrylic acid in aqueous solutions was studied by nephelometry, conductometry, tensiometry, viscometry, and pH-metry. The critical concentrations of aggregation and polymer saturation with the surface-active substance were determined. A model describing processes in such systems step by step was suggested.

  8. Poly(methacrylic acid)-mediated morphosynthesis of PbWO4 micro-crystals

    International Nuclear Information System (INIS)

    Yu, J.G.; Zhao, X.F.; Liu, S.W.; Li, M.; Mann, S.; Ng, D.H.L.

    2007-01-01

    PbWO 4 crystals with various morphologies were fabricated via a facile poly(methacrylic acid)-mediated hydrothermal route. Novel microsized PbWO 4 single crystals with a needle-like shape as well as other morphologies, such as a fishbone, dendrite, sphere, spindle, ellipsoid, rod, and dumbbell with two dandelion-like heads, could be produced. The presence of PMAA, [Pb 2+ ]/[WO 4 2- ] molar ratio (R), and aging temperature played key roles in the formation of the PbWO 4 needle-like structures. Between temperatures of 60 to 150 C, the length and photoluminescence intensities of the PbWO 4 micro needles significantly increased with aging temperature, while the diameter did not change remarkably. Time-dependent experiments revealed that the formation of PbWO 4 microneedles involved an unusual growth process, involving nucleation, oriented assembly and controlled mesoscale restructuring of nanoparticle building blocks. (orig.)

  9. Quantitative structure-property relationship (correlation analysis) of phosphonic acid-based chelates in design of MRI contrast agent.

    Science.gov (United States)

    Tiwari, Anjani K; Ojha, Himanshu; Kaul, Ankur; Dutta, Anupama; Srivastava, Pooja; Shukla, Gauri; Srivastava, Rakesh; Mishra, Anil K

    2009-07-01

    Nuclear magnetic resonance imaging is a very useful tool in modern medical diagnostics, especially when gadolinium (III)-based contrast agents are administered to the patient with the aim of increasing the image contrast between normal and diseased tissues. With the use of soft modelling techniques such as quantitative structure-activity relationship/quantitative structure-property relationship after a suitable description of their molecular structure, we have studied a series of phosphonic acid for designing new MRI contrast agent. Quantitative structure-property relationship studies with multiple linear regression analysis were applied to find correlation between different calculated molecular descriptors of the phosphonic acid-based chelating agent and their stability constants. The final quantitative structure-property relationship mathematical models were found as--quantitative structure-property relationship Model for phosphonic acid series (Model 1)--log K(ML) = {5.00243(+/-0.7102)}- MR {0.0263(+/-0.540)}n = 12 l r l = 0.942 s = 0.183 F = 99.165 quantitative structure-property relationship Model for phosphonic acid series (Model 2)--log K(ML) = {5.06280(+/-0.3418)}- MR {0.0252(+/- .198)}n = 12 l r l = 0.956 s = 0.186 F = 99.256.

  10. Structure, stability, and properties of the trans peroxo nitrate radical: the importance of nondynamic correlation.

    Science.gov (United States)

    Dutta, Achintya Kumar; Dar, Manzoor; Vaval, Nayana; Pal, Sourav

    2014-02-27

    We report a comparative single-reference and multireference coupled-cluster investigation on the structure, potential energy surface, and IR spectroscopic properties of the trans peroxo nitrate radical, one of the key intermediates in stratospheric NOX chemistry. The previous single-reference ab initio studies predicted an unbound structure for the trans peroxo nitrate radical. However, our Fock space multireference coupled-cluster calculation confirms a bound structure for the trans peroxo nitrate radical, in accordance with the experimental results reported earlier. Further, the analysis of the potential energy surface in FSMRCC method indicates a well-behaved minima, contrary to the shallow minima predicted by the single-reference coupled-cluster method. The harmonic force field analysis, of various possible isomers of peroxo nitrate also reveals that only the trans structure leads to the experimentally observed IR peak at 1840 cm(-1). The present study highlights the critical importance of nondynamic correlation in predicting the structure and properties of high-energy stratospheric NOx radicals.

  11. The mechanism of interaction of polymethacrylic acid with sodium dodecylbenzenesulfonate in aqueous solutions

    Science.gov (United States)

    Sachko, A. V.; Zakordonskii, V. P.; Voloshinovskii, A. S.; Golod, T. Yu.

    2009-07-01

    A complex of physicochemical methods (light scattering, potentiometry, conductometry, viscometry, tensiometry, and fluorescence spectroscopy) were used to show the possibility of formation of intermolecular associates/complexes in systems with likely charged components. The driving forces of such interactions were analyzed and a possible scheme of complex formation between polymethacrylic acid and sodium dodecylbenzenesulfonate was suggested.

  12. Comparative studies of the rheological behaviour of oil epoxy and oil polyesteramide blends with polymethacrylic acid

    Directory of Open Access Journals (Sweden)

    Ufana Riaz

    2017-05-01

    Full Text Available Polymer blends have replaced a variety of pristine polymers in different sectors due to their desired synergetic properties such as durability, heat resistance, reduced wear & tear, flexibility, chemical resistance and longer shelf life that can be achieved by making minor alterations in their compositions. The modification of polymer blends by using sustainable resource based polymers can not only fulfil our ecological but also our economic and social needs. The present work reports the compatibility studies of oil derived epoxy and polyesteramide blends with polymethacrylic acid (PMA. The aim is to highlight the role of rheology in predicting the compatibility of these blends in the solution and solid phases which is a crucial parameter that decides the processibility and viability of these materials for commercialization.

  13. Interpolymer complexses of vinyl ether copolymer with polyacrylic and polymethacrylic acids

    Directory of Open Access Journals (Sweden)

    E. Shaikhutdinov

    2012-03-01

    Full Text Available The interactions between macromolecules of copolymers based on vinyl ethers (vinyl ether of monoethanolamine and vinyl buthyl ether and 2-acryloilamido-2-methylpropanesulphonic acid with polyacrylic and polymethacrylic acid and, as well as study the effect of interpolymer interactions in the adsorption of polymers at the aqueous solution-air interface were investigated. The observed synergistic increase in surface activity of macromolecules into polyelectrolyte mixtures explained by the formation of interpolymer complexes polyacid - copolymer.

  14. Multiscale properties of DNA primary structure: cross-scale correlations

    International Nuclear Information System (INIS)

    Altajskij, M.V.; Ivanov, V.V.; Polozov, R.V.

    2000-01-01

    Cross-scale correlations of wavelet coefficients of the DNA coding sequences are calculated and compared to that of the generated random sequence of the same length. The coding sequences are shown to have strong correlation between large and small scale structures, while random sequences have not

  15. Stimuli sensitive polymethacrylic acid microparticles (PMAA)--oral insulin delivery.

    Science.gov (United States)

    Victor, Sunita Prem; Sharma, Chandra P

    2002-10-01

    This study investigated polymethacrylic acid (PMAA) microparticles for controlled release of Insulin in oral administration. The microparticles were characterised by scanning electron microscopy (SEM) for morphological studies. The swelling behaviour and drug release profile in various pH media were studied. The % swelling of gels was found to be inversely related to the amount of crosslinker added. Inclusion complex of betaCD and Insulin was studied using polyacrylamide gel electrophoresis (PAGE). Optimum complexation was obtained in the ratio 100 mg betaCD: 200 IU Insulin. The release pattern of Insulin from Insulin-betaCD complex encapsulated PMAA microparticles showed release of Insulin for more than seven hours.

  16. Structure-Property Correlations in Al-Li Alloy Integrally Stiffened Extrusions

    Science.gov (United States)

    Hales, Stephen J.; Hafley, Robert A.

    2001-01-01

    The objective of this investigation was to establish the relationship between mechanical property anisotropy, microstructure and crystallographic texture in integrally 'T'-stiffened extruded panels fabricated from the Al-Li alloys 2195, 2098 and 2096. In-plane properties were measured as a function of orientation at two locations in the panels, namely mid-way between (Skin), and directly beneath (Base), the integral 'T' stiffeners. The 2195 extrusion exhibited the best combination of strength and toughness, but was the most anisotropic. The 2098 extrusion exhibited lower strength and comparable toughness, but was more isotropic than 2195. The 2096 extrusion exhibited the lowest strength and poor toughness, but was the most isotropic. All three alloys exhibited highly elongated grain structures and similar location-dependent variations in grain morphology. The textural characteristics comprised a beta + fiber texture, similar to rolled product, in the Skin regions and alpha + fiber texture, comparable to axisymmetric extruded product, in the Base regions. In an attempt to quantitatively correlate texture with yield strength anisotropy, the original 'full constraint' Taylor model and a variant of the 'relaxed constraint' model, explored by Wert et al., were applied to the data. A comparison of the results revealed that the Wert model was consistently more accurate than the Taylor model.

  17. Time-varying correlation and common structures in volatility

    NARCIS (Netherlands)

    Liu, Yang

    2016-01-01

    This thesis studies time series properties of the covariance structure of multivariate asset returns. First, the time-varying feature of correlation is investigated at the intraday level with a new correlation model incorporating the intraday correlation dynamics. Second, the thesis develops a

  18. Effects of Structural Correlations on Electronic Properties

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1984-01-01

    A one dimensional alloy model is treated in the nearest neighbour tight binding approximation in which the correlation of the atoms can be adjusted. The correlation can be changed from a situation in which there is a tendency for atoms to alternate to a situation in which the atoms are randomly located, consistent with a fixed concentration c for A c B 1-c . The results show that when there is short range order, at certain energies there is a tendency for localized states and formation of structure induced minimum in the density of states. The results for the ordered case are similar to those of Charge Density Wave (CDW). A smooth transition is carried out between this case and the randomly disordered case which behaves like the Anderson model for uncorrelated disorder. (M.W.O.) [pt

  19. OH radical induced depolymerization of poly(methacrylic acid)

    Science.gov (United States)

    Ulanski, Piotr; Bothe, Eberhard; von Sonntag, Clemens

    1999-05-01

    Hydroxyl radicals (generated pulse radiolytically in dilute N 2O-saturated aqueous solutions) react with poly(methacrylic acid) producing two kinds of radicals. The primary radical is converted into a secondary one by H-abstraction ( k=3.5 × 10 2 s -1) as monitored by changes in the UV spectrum. Subsequently, the secondary radicals undergo chain scission ( k=1.8 s -1 at pH 7-9). This process has been followed both by spectrophotometry as well as by conductometry. In competition with the bimolecular decay of the radicals the ensuing end-chain radicals undergo efficient depolymerization resulting in the release of monomer. Since the lifetime of the radicals is much longer at high pH, where the polymer attains a rod-like conformation, depolymerization is most efficient in basic solution.

  20. Pharmacokinetics of an oral extended-release formulation of doxycycline hyclate containing acrylic acid and polymethacrylate in dogs.

    Science.gov (United States)

    Ruiz, Sara Melisa Arciniegas; Olvera, Lilia Gutiérrez; Chacón, Sara del Carmen Caballero; Estrada, Dinorah Vargas

    2015-04-01

    To determine the pharmacokinetics of doxycycline hyclate administered orally in the form of experimental formulations with different proportions of acrylic acid-polymethacrylate-based matrices. 30 healthy adult dogs. In a crossover study, dogs were randomly assigned (in groups of 10) to receive a single oral dose (20 mg/kg) of doxycycline hyclate without excipients (control) or extended-release formulations (ERFs) containing doxycycline, acrylic acid polymer, and polymethacrylate in the following proportions: 1:0.5:0.0075 (ERF1) or 1:1:0.015 (ERF2). Serum concentrations of doxycycline were determined for pharmacokinetic analysis before and at several intervals after each treatment. Following oral administration to the study dogs, each ERF resulted in therapeutic serum doxycycline concentrations for 48 hours, whereas the control treatment resulted in therapeutic serum doxycycline concentrations for only 24 hours. All pharmacokinetic parameters for ERF1 and ERF2 were significantly different; however, findings for ERF1 did not differ significantly from those for the control treatment. Results indicated that both ERFs containing doxycycline, acrylic acid polymer, and polymethacrylate had an adequate pharmacokinetic-pharmacodynamic relationship for a time-dependent drug and a longer release time than doxycycline alone following oral administration in dogs. Given the minimum effective serum doxycycline concentration of 0.26 μg/mL, a dose interval of 48 hours can be achieved for each tested ERF. This minimum inhibitory concentration has the potential to be effective against several susceptible bacteria involved in important infections in dogs. Treatment of dogs with either ERF may have several benefits over treatment with doxycycline alone.

  1. Dynamics of Correlation Structure in Stock Market

    Directory of Open Access Journals (Sweden)

    Maman Abdurachman Djauhari

    2014-01-01

    Full Text Available In this paper a correction factor for Jennrich’s statistic is introduced in order to be able not only to test the stability of correlation structure, but also to identify the time windows where the instability occurs. If Jennrich’s statistic is only to test the stability of correlation structure along predetermined non-overlapping time windows, the corrected statistic provides us with the history of correlation structure dynamics from time window to time window. A graphical representation will be provided to visualize that history. This information is necessary to make further analysis about, for example, the change of topological properties of minimal spanning tree. An example using NYSE data will illustrate its advantages.

  2. Eosin blue dye based poly(methacrylate) films for data storage

    Science.gov (United States)

    Sankar, Deepa; Palanisamy, P. K.; Manickasundaram, S.; Kannan, P.

    2006-06-01

    Eosin dye based poly(methacrylates) with variation in the number of methylene spacers have been prepared by free radical polymerization process. The utility of the polymers for high-density optical data storage using holography has been studied by grating formation with the 514.5 nm line of the Argon ion laser as source. The influence of various parameters on the diffraction efficiency of the polymers has been studied. The effect of increase in the number of methylene spacers, hooked to the eosin blue dye, on the diffraction efficiency of the grating formed has also been discussed. Optical microscopic observations showing grating formation in the polymers have also been presented.

  3. Correlated binomial models and correlation structures

    International Nuclear Information System (INIS)

    Hisakado, Masato; Kitsukawa, Kenji; Mori, Shintaro

    2006-01-01

    We discuss a general method to construct correlated binomial distributions by imposing several consistent relations on the joint probability function. We obtain self-consistency relations for the conditional correlations and conditional probabilities. The beta-binomial distribution is derived by a strong symmetric assumption on the conditional correlations. Our derivation clarifies the 'correlation' structure of the beta-binomial distribution. It is also possible to study the correlation structures of other probability distributions of exchangeable (homogeneous) correlated Bernoulli random variables. We study some distribution functions and discuss their behaviours in terms of their correlation structures

  4. TEMPLATE POLYMERIZATION OF N-VINYLIMIDAZOLE ALONG POLY(METHACRYLIC ACID) IN WATER .2. KINETICS OF THE TEMPLATE POLYMERIZATION

    NARCIS (Netherlands)

    VANDEGRAMPEL, HT; TAN, YY; CHALLA, G

    1991-01-01

    The template polymerization of N-vinylimidazole (VIm) along poly(methacrylic acid) (PMAA) in water at 50-degrees-C with 2,2'-azobis(2-amidinopropane).2HCl (AAP) as initiator was studied by using variable initiator and monomer concentrations at constant [PMAA]/[VIm]0. From the order in [VIm] it was

  5. Molecular Dynamics Simulations of Adsorption of Poly(acrylic acid) and Poly(methacrylic acid) on Dodecyltrimethylammonium Chloride Micelle in Water: Effect of Charge Density.

    Science.gov (United States)

    Sulatha, Muralidharan S; Natarajan, Upendra

    2015-09-24

    We have investigated the interaction of dodecyltrimethylammonium chloride (DoTA) micelle with weak polyelectrolytes, poly(acrylic acid) and poly(methacrylic acid). Anionic as well as un-ionized forms of the polyelectrolytes were studied. Polyelectrolyte-surfactant complexes were formed within 5-11 ns of the simulation time and were found to be stable. Association is driven purely by electrostatic interactions for anionic chains whereas dispersion interactions also play a dominant role in the case of un-ionized chains. Surfactant headgroup nitrogen atoms are in close contact with the carboxylic oxygens of the polyelectrolyte chain at a distance of 0.35 nm. In the complexes, the polyelectrolyte chains are adsorbed on to the hydrophilic micellar surface and do not penetrate into the hydrophobic core of the micelle. Polyacrylate chain shows higher affinity for complex formation with DoTA as compared to polymethacrylate chain. Anionic polyelectrolyte chains show higher interaction strength as compared to corresponding un-ionized chains. Anionic chains act as polymeric counterion in the complexes, resulting in the displacement of counterions (Na(+) and Cl(-)) into the bulk solution. Anionic chains show distinct shrinkage upon adsorption onto the micelle. Detailed information about the microscopic structure and binding characteristics of these complexes is in agreement with available experimental literature.

  6. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  7. Correlation between soil physicochemical properties and vegetation parameters in secondary tropical forest in Sabal, Sarawak, Malaysia

    Science.gov (United States)

    Karyati, K.; Ipor, I. B.; Jusoh, I.; Wasli, M. E.

    2018-04-01

    The tree growth is influenced by soil morphological and physicochemical properties in the site. The purpose of this study was to describe correlation between soil properties under various stage secondary forests and vegetation parameters, such as floristic structure parameters and floristic diversity indices. The vegetation surveys were conducted in 5, 10, and 20 years old at secondary tropical forests in Sarawak, Malaysia. Nine sub plots sized 20 m × 20 m were established within each study site. The Pearson analysis showed that soil physicochemical properties were significantly correlated to floristic structure parameters and floristic diversity indices. The result of PCA clarified the correlation among most important soil properties, floristic structure parameters, and floristic diversity indices. The PC1 represented cation retention capacity and soil texture which were little affected by the fallow age and its also were correlated by floristic structure and diversity. The PC2 was linked to the levels of soil acidity. This property reflected the remnant effects of ash addition and fallow duration, and the significant correlation were showed among pH (H2O), floristic structure and diversity. The PC3 represented the soil compactness. The soil hardness could be influenced by fallow period and it was also correlated by floristic structure.

  8. Correlation of Bulk Dielectric and Piezoelectric Properties to the Local Scale Phase Transformations, Domain Morphology, and Crystal Structure Modified

    Energy Technology Data Exchange (ETDEWEB)

    Priya, Shashank [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Viehland, Dwight [Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)

    2014-12-14

    Three year program entitled “Correlation of bulk dielectric and piezoelectric properties to the local scale phase transformations, domain morphology, and crystal structure in modified lead-free grain-textured ceramics and single crystals” was supported by the Department of Energy. This was a joint research program between D. Viehland and S. Priya at Virginia Tech. Single crystal and textured ceramics have been synthesized and characterized. Our goals have been (i) to conduct investigations of lead-free piezoelectric systems to establish the local structural and domain morphologies that result in enhanced properties, and (ii) to synthesize polycrystalline and grain oriented ceramics for understanding the role of composition, microstructure, and anisotropy

  9. Adsorption of polymethacrylic acid from aqueous solutions on disperse titanium dioxide

    Science.gov (United States)

    Yaremko, Z. M.; Tkachenko, N. G.; Fedushinskaya, L. B.

    2011-10-01

    The state of macromolecules of polymethacrylic acid adsorbed on the surface of disperse titanium dioxide was assessed using a combination of the differential concentration approach to the determination of adsorption and methods for determining the size of disperse adsorbents by dynamic light scattering and sedimentation analysis in the field of centrifugal forces. Three sections were found on the isotherm of adsorption: in the first, isolated islands of adsorbed macromolecules formed; in the second, layers of macromolecules with a different degree of deformation were observed; in the third, determining the adsorption of macromolecules is complicated by other accompanying processes, and assessing the state of macromolecules in the adsorption layer becomes difficult.

  10. Correlative STED and Atomic Force Microscopy on Live Astrocytes Reveals Plasticity of Cytoskeletal Structure and Membrane Physical Properties during Polarized Migration

    Directory of Open Access Journals (Sweden)

    Nathalie Rouach

    2017-04-01

    Full Text Available The plasticity of the cytoskeleton architecture and membrane properties is important for the establishment of cell polarity, adhesion and migration. Here, we present a method which combines stimulated emission depletion (STED super-resolution imaging and atomic force microscopy (AFM to correlate cytoskeletal structural information with membrane physical properties in live astrocytes. Using STED compatible dyes for live cell imaging of the cytoskeleton, and simultaneously mapping the cell surface topology with AFM, we obtain unprecedented detail of highly organized networks of actin and microtubules in astrocytes. Combining mechanical data from AFM with optical imaging of actin and tubulin further reveals links between cytoskeleton organization and membrane properties. Using this methodology we illustrate that scratch-induced migration induces cytoskeleton remodeling. The latter is caused by a polarization of actin and microtubule elements within astroglial cell processes, which correlates strongly with changes in cell stiffness. The method opens new avenues for the dynamic probing of the membrane structural and functional plasticity of living brain cells. It is a powerful tool for providing new insights into mechanisms of cell structural remodeling during physiological or pathological processes, such as brain development or tumorigenesis.

  11. Influence of processing on structure property correlations in τ-MnAl rare-earth free permanent magnet material

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Nidhi; Mudgil, Varun; Anand, Kanika; Srivastava, A.K.; Kotnala, R.K.; Dhar, Ajay, E-mail: adhar@nplindia.org

    2015-06-05

    Highlights: • The reported magnetic properties of τ-MnAl show a significant scatter in their data. • We report the synthesis of τ-MnAl employing different processing routes. • The observed magnetic properties were correlated with the synthesis route. • The resulting microstructure has been correlated with the magnetic properties. - Abstract: In order to understand the genesis of the magnetic τ-phase of MnAl alloy, which due to its multiphase nature is generally difficult to synthesize as a single-phase, we have synthesized it employing three different materials processing routes, namely, arc melting, mechanical alloying, and a combination of these two. Structural and microstructural characterizations employing X-ray diffraction and high resolution transmission electron microscopy demonstrate that irrespective of the material processing route employed, the formation of τ-MnAl phase was always accompanied by other non-magnetic phases, e.g., β-MnAl and γ-MnAl. However, the relative fraction of these phases was found to be dependent on the materials processing route and hence on the grain size of the parent phase. The arc melted alloy had the largest grain size and the highest fraction of the τ-MnAl phase, while the alloy prepared by mechanical alloying showed the smallest grain size and the lowest fraction of the magnetic phase. The largest value of Curie temperature, magnetic moment, coercivity and remanence were observed in the sample prepared by a combination of arc melting and mechanical alloying. Our results suggest that in addition to the τ-MnAl phase fraction the magnetic properties could be related to the density of structural defects.

  12. Influence of processing on structure property correlations in τ-MnAl rare-earth free permanent magnet material

    International Nuclear Information System (INIS)

    Singh, Nidhi; Mudgil, Varun; Anand, Kanika; Srivastava, A.K.; Kotnala, R.K.; Dhar, Ajay

    2015-01-01

    Highlights: • The reported magnetic properties of τ-MnAl show a significant scatter in their data. • We report the synthesis of τ-MnAl employing different processing routes. • The observed magnetic properties were correlated with the synthesis route. • The resulting microstructure has been correlated with the magnetic properties. - Abstract: In order to understand the genesis of the magnetic τ-phase of MnAl alloy, which due to its multiphase nature is generally difficult to synthesize as a single-phase, we have synthesized it employing three different materials processing routes, namely, arc melting, mechanical alloying, and a combination of these two. Structural and microstructural characterizations employing X-ray diffraction and high resolution transmission electron microscopy demonstrate that irrespective of the material processing route employed, the formation of τ-MnAl phase was always accompanied by other non-magnetic phases, e.g., β-MnAl and γ-MnAl. However, the relative fraction of these phases was found to be dependent on the materials processing route and hence on the grain size of the parent phase. The arc melted alloy had the largest grain size and the highest fraction of the τ-MnAl phase, while the alloy prepared by mechanical alloying showed the smallest grain size and the lowest fraction of the magnetic phase. The largest value of Curie temperature, magnetic moment, coercivity and remanence were observed in the sample prepared by a combination of arc melting and mechanical alloying. Our results suggest that in addition to the τ-MnAl phase fraction the magnetic properties could be related to the density of structural defects

  13. Correlated motions are a fundamental property of β-sheets

    Science.gov (United States)

    Fenwick, R. Bryn; Orellana, Laura; Esteban-Martín, Santi; Orozco, Modesto; Salvatella, Xavier

    2014-06-01

    Correlated motions in proteins can mediate fundamental biochemical processes such as signal transduction and allostery. The mechanisms that underlie these processes remain largely unknown due mainly to limitations in their direct detection. Here, based on a detailed analysis of protein structures deposited in the protein data bank, as well as on state-of-the art molecular simulations, we provide general evidence for the transfer of structural information by correlated backbone motions, mediated by hydrogen bonds, across β-sheets. We also show that the observed local and long-range correlated motions are mediated by the collective motions of β-sheets and investigate their role in large-scale conformational changes. Correlated motions represent a fundamental property of β-sheets that contributes to protein function.

  14. Dependency structure and scaling properties of financial time series are related.

    Science.gov (United States)

    Morales, Raffaello; Di Matteo, T; Aste, Tomaso

    2014-04-04

    We report evidence of a deep interplay between cross-correlations hierarchical properties and multifractality of New York Stock Exchange daily stock returns. The degree of multifractality displayed by different stocks is found to be positively correlated to their depth in the hierarchy of cross-correlations. We propose a dynamical model that reproduces this observation along with an array of other empirical properties. The structure of this model is such that the hierarchical structure of heterogeneous risks plays a crucial role in the time evolution of the correlation matrix, providing an interpretation to the mechanism behind the interplay between cross-correlation and multifractality in financial markets, where the degree of multifractality of stocks is associated to their hierarchical positioning in the cross-correlation structure. Empirical observations reported in this paper present a new perspective towards the merging of univariate multi scaling and multivariate cross-correlation properties of financial time series.

  15. Raman Spectroscopy of Irradiated Normoxic Polymethacrylic Acid Gel Dosimeter

    Energy Technology Data Exchange (ETDEWEB)

    Bong, Ji Hye; Kwon, Soo Il; Cho, Yu Ra; Park, Chae Hee; Park, Hyung Wook [Kyonggi University, Suwon (Korea, Republic of); Choi, Kyu Seok; Yu, Soo Chang [Kunsan National University, Gunsan (Korea, Republic of)

    2011-02-15

    A quantitative analysis of the decreasing rate of the monomer and increasing rate of the polymerization was made by monitoring radiation level increments using Raman spectroscopy within the therapeutic radiation range for a normoxic polymethacrylic acid gel dosimeter. The gel dosimeter was synthesized by stirring materials such as gelatin, distilled water, methacrylic acid, hydroquinone and tetrakis phosphonium chloride at 50 .deg. C, and the synthesized gel was contained in a 10- mm diameter and 32-mm high vial to conduct measurement. 24 hours after gel synthesis, it was irradiated from 0 Gy to 20 Gy by 2 Gy using a Co-60 radiotherapy unit. With use of the Cryo FE-SEM, structural changes in the 0 Gy and 10 Gy gel dosimeters were investigated. The Raman spectra were acquired using 532-nm laser as the excitation source. In accordance with fitting the changes in C-COOH stretching (801 cm{sup -1}), C=C stretching (1639 cm{sup -1}) and vinyl CH{sub 2} stretching (3114 cm{sup -1}) vibrational modes for monomer and CH{sub 2} bending vibrational mode (1451 cm{sup -1}) for polymer, sensitive parameter S for each mode was calculated. The values of S for monomer bands and polymer band were ranged in 6.0 ± 2.6 Gy and 7.2 ± 2.3 Gy, respectively, which shows a relatively good conformity of the decreasing rate of monomer and the increasing rate of polymerization within the range of error.

  16. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  17. Studies on protein synthesis by protoplasts of Saccharomyces carlsbergensis II. Reversal of the RNase effect of protein synthesis by polymethacrylic acid

    NARCIS (Netherlands)

    Kloet, S.R. de; Wermeskerken, R.K.A. van; Koningsberger, V.V.

    1961-01-01

    The ribonuclease inhibited protein synthesis and respiration of yeast protoplasts can be restored by the addition of several polyanionic compounds, among which polymethacrylic acid proved to be the most effective one. The results of preliminary experiments with the ultracentrifuge indicate a

  18. Feasibility of CBCT dosimetry for IMRT using a normoxic polymethacrylic-acid gel dosimeter

    Science.gov (United States)

    Bong, Ji Hye; Kwon, Soo-Il; Kim, Kum Bae; Kim, Mi Suk; Jung, Hai Jo; Ji, Young Hoon; Ko, In Ok; Park, Ji Ae; Kim, Kyeong Min

    2013-09-01

    The purpose of this study is to evaluate the availability of cone-beam computed tomography(CBCT) for gel dosimetry. The absorbed dose was analyzed by using intensity-modulated radiation therapy(IMRT) to irradiate several tumor shapes with a calculated dose and several tumor acquiring images with CBCT in order to verify the possibility of reading a dose on the polymer gel dosimeter by means of the CBCT image. The results were compared with those obtained using magnetic resonance imaging(MRI) and CT. The linear correlation coefficients at doses less than 10 Gy for the polymer gel dosimeter were 0.967, 0.933 and 0.985 for MRI, CT and CBCT, respectively. The dose profile was symmetric on the basis of the vertical axis in a circular shape, and the uniformity was 2.50% for the MRI and 8.73% for both the CT and the CBCT. In addition, the gradient in the MR image of the gel dosimeter irradiated in an H shape was 109.88 while the gradients of the CT and the CBCT were 71.95 and 14.62, respectively. Based on better image quality, the present study showed that CBCT dosimetry for IMRT could be restrictively performed using a normoxic polymethacrylic-acid gel dosimeter.

  19. Composite particles formed by complexation of poly(methacrylic acid) - stabilized magnetic fluid with chitosan: Magnetic material for bioapplications

    Czech Academy of Sciences Publication Activity Database

    Šafařík, Ivo; Štěpánek, M.; Uchman, M.; Šlouf, Miroslav; Baldíková, E.; Nýdlová, L.; Pospíšková, K.; Šafaříková, Miroslava

    2016-01-01

    Roč. 67, October (2016), s. 486-492 ISSN 0928-4931 R&D Projects: GA TA ČR(CZ) TE01020118; GA MŠk(CZ) LO1507 Institutional support: RVO:60077344 ; RVO:61389013 Keywords : chitosan * immobilization * lipase * magnetic fluid * poly(methacrylic acid) Subject RIV: CD - Macromolecular Chemistry; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 4.164, year: 2016

  20. Polymethacrylic acid grafted psyllium (Psy- g-PMA): a novel material for waste water treatment

    Science.gov (United States)

    Kumar, Ranvijay; Sharma, Kaushlendra; Tiwary, K. P.; Sen, Gautam

    2013-03-01

    Polymethacrylic acid grafted psyllium (Psy- g-PMA) was synthesized by microwave assisted method, which involves a microwave irradiation in synergism with silver sulfate as a free radical initiator to initiate grafting reaction. Psy- g-PMA grades have been synthesized and characterized on structural basis (elemental analysis, FTIR spectroscopy, intrinsic viscosity study) as well as morphological and thermal studies, taking psyllium as reference. The effects of reaction time, amount of monomer and silver sulfate (free radical initiator) on grafting of PMA on psyllium backbone have been studied. It is observed that all the grades of Psy- g-PMA have higher intrinsic viscosities than that of psyllium. The best synthesized grade was Psy- g-PMA having intrinsic viscosity of 6.93 and 58 % grafting of PMA on the main polymer backbone. Further Psy- g-PMA applications as flocculants for waste water treatment have been investigated. Psy- g-PMA resulted in higher decrease in the flocculation parameters such as total dissolved solid or total solids compared to psyllium. Hence the result shows the possible application of grafted psyllium in wastewater treatment.

  1. Development of polymethacrylate nanospheres as targeted delivery systems for catechin within the gastrointestinal tract

    Science.gov (United States)

    Pool, Hector; Luna-Barcenas, Gabriel; McClements, David Julian; Mendoza, Sandra

    2017-09-01

    In this study, pH-sensitive nanospheres were fabricated using a polymethacrylate-based copolymer to encapsulate, protect, and release catechin, and thereby overcome its poor water solubility and low oral bioaccessibility. The polymer used was a polymethacrylic acid-co-ethyl acrylate 1:1 copolymer that dissolves above pH 5.5, and so can be used to retain and protect bioactives within the stomach but releases them in the small intestine. Catechin-loaded nanospheres were fabricated using the solvent displacement method. Physicochemical characterization of the nanospheres indicated that they were relatively small ( d = 160 nm) and had a high negative charge ( ζ = - 36 mV), which meant that they had good stability to aggregation under physiological conditions (pH 7.2). Catechin was trapped within the nanospheres at an encapsulation efficiency of about 51% in an amorphous state. A simulated gastrointestinal study showed that catechin was slowly released under gastric conditions (pH 2.5), but rapidly released under small intestine conditions (pH 7.2). The observed improvement in the antioxidant activity and bioaccessibility of catechin after encapsulation was attributed to the fact that it was in an amorphous state and had good water dispersibility. This study provides useful information for the formulation of novel delivery systems to improve the dispersibility, bioaccessibility, and bioactivity of catechin and potentially other active components. These delivery systems could be used to improve the efficacy of bioactive components in foods, supplements, and pharmaceutical products.

  2. Correlation between thermodynamic and mechanical properties in Ta-W

    Energy Technology Data Exchange (ETDEWEB)

    Hoppe, Sandra; Mueller, Stefan [Institute of Advanced Ceramics, Hamburg University of Technology, Hamburg (Germany)

    2015-07-01

    Varying an alloy's concentration or alloying constituents strongly influences its structural and mechanical properties. Modern simulation methods like density functional theory in combination with the cluster expansion make the whole configurational space accessible. This way, also metastable structures may be considered, which are experimentally difficult to obtain. Recent results for several face-centered cubic (fcc) binary metal alloys suggest a linear correlation between thermodynamic stability and elastic properties at a fixed stoichiometry. This study aims to investigate the generality of these findings by considering a similar correlation for binary body-centered cubic (bcc) alloys. As a model system, Ta-W was chosen due to its simple phase diagram with solid solution in the whole concentration range. Interestingly, the elastic constants c{sub 44} and c{sub 12} show an opposing trend to that observed for fcc alloys: Energetically favorable structures are mechanically weaker than those further away from the ground-state line. This phenomenon may be related to the anomalous behavior of c{sub 44} with increasing pressure or temperature, which has been reported in the literature for Ta-W. We will discuss the interesting behavior of Ta-W with regard to its electronic structure.

  3. Atomic-level structure and structure-property relationship in metallic glass

    Science.gov (United States)

    Cheng, Yongqiang

    One of the key tasks in material science is to understand the structure and structure-property relationship. The recently emerging bulk metallic glasses (BMGs) have demonstrated unique properties, especially intriguing mechanical properties such as their high strength and high propensity to localize deformation in shear bands. However, a comprehensive understanding of the structure of BMGs has been hindered by the complexity of these amorphous materials. Even more challenging is the structure-property correlation, which has been well established in crystals but has been seriously lacking for BMGs. This thesis presents a systematic study of the atomic-level structures of two representative BMGs, Cu-Zr and Cu-Zr-Al. The interpenetrating Cu-centered icosahedral clusters have been identified to be the primary structural feature. The fraction of icosahedra increases with increasing Cu or Al contents, and with decreasing cooling rate. The effect of Al in improving the icosahedral order is two-fold: the geometric effect due to the atomic-size mismatch and the chemical effect originated from the Cu-Al bond shortening. The resolved structure is used to study the structure-property relationship. The full icosahedra are found to be responsible for the dynamical slowdown of the supercooled liquid, which underlies the non-Arrhenius behavior, and explains the composition dependence of glass transition temperature, glass forming ability, and the room temperature strength. By simulated deformation, the initiation of plasticity and tendency for strain localization are also investigated. The full icosahedra are found to be the most rigid and resistant cluster with solid-like character, while the unstable clusters with liquid-like character serve as the fertile sites for initiating shear transformations. In addition, the elastic moduli are calculated and analyzed, and the origins of the different configurational dependence of shear modulus (G) and bulk modulus ( B) are explained. The

  4. Reversible change of birefringence sign by optical and thermal processes in an azobenzene polymethacrylate

    International Nuclear Information System (INIS)

    Rodriguez, F.J.; Sanchez, C.; Villacampa, B.; Alcala, R.; Cases, R.; Millaruelo, M.; Oriol, L.

    2005-01-01

    Birefringence (Δn) induced in an azobenzene polymethacrylate by combination of biphotonic and thermotropic processes has subsequently been changed in sign by room temperature illumination with linearly polarized blue light. The sign of Δn can be reversed again, by simply heating up the film to 100 deg. C. This change of Δn between positive and negative values can be repeated several times. Besides, by appropriate choice of film thickness and blue light irradiation conditions the same absolute value for positive and negative Δn values can be obtained

  5. Correlation between structure and rheological properties of suspension of nanosized powders

    Energy Technology Data Exchange (ETDEWEB)

    Tabellion, J.; Clasen, R. [Saarland Univ., Saarbruecken (Germany). Dept. of Powder Technology; Reinshagen, J.; Oberacker, R.; Hoffmann, M.J. [Karlsruhe Univ. (Germany). Inst. for Ceramics in Mechanical Engineering

    2002-07-01

    Since the properties of a ceramic green body and compact produced thereof are strongly influenced by the properties of the suspension used, controlling structure and properties of a suspension is a very important issue in ceramic manufacturing. Macroscopically, the rheological properties of a suspension are the key parameters that influence the behaviour during the shaping process. The rheological behaviour of aqueous suspensions of nanosized fumed silica (DEGUSSA, Aerosil OX50) with different amounts of OX50 (10 to 50 wt.%) was measured over a pH-range from 1 to 13 by means of rotational viscosimetry. A distinct maximum of the viscosity was observed for a pH of about 7 to 8, independent of the solid content of the suspensions. Since the rheological behaviour of the suspensions could not be explained by the {zeta}-Potential measured for OX50, the suspensions were investigated by means of so-called cryo-SEM characterization. A droplet of the suspension is quench-frozen in subcooled nitrogen (-210 C), prepared and the water is sublimed at -90 C. Thus it was possible to visualize the agglomerate structure of the primary OX50-particles within the suspensions. (orig.)

  6. Correlation between acoustical and structural properties of glasses: Extension of Abd El-Moneim model for bioactive silica based glasses

    Energy Technology Data Exchange (ETDEWEB)

    Abd El-Moneim, Amin, E-mail: aminabdelmoneim@hotmail.com

    2016-04-15

    Correlation between room temperature ultrasonic attenuation coefficient and the most significant structural parameters has been studied in the bioactive silica based glasses, for the first time. The correlation has been carried out in the quaternary SiO{sub 2}–Na{sub 2}O–CaO–P{sub 2}O{sub 5} glass system using the two semi-empirical formulas, which have been presented recently by the author. Changes in the elastic properties, related to the substitution of SiO{sub 2} by alkali Na{sub 2}O and alkaline earth CaO oxides, have also been deduced by evaluating the mean atomic volume, packing density, fractal bond connectivity and density of the analogous crystalline structure. Furthermore, values of the theoretical elastic moduli have been calculated on the basis of Makishima-Mackenzie theory and compared with the corresponding observed values. Results show that the correlation between ultrasonic attenuation coefficient and the oxygen density, average atomic ring size, first-order stretching force constant and experimental bulk modulus was achieved at 5 MHz frequency. Values of the theoretically calculated shear modulus are in excellent correlation (C. R. ≻95%) with the corresponding experimental ones. The divergence between the theoretical and experimental values of bulk modulus has been discussed. - Highlights: • Abd El-Moneim model was extended for bioactive glasses. • Ultrasonic attenuation was correlated with structural parameters. • Correlation was carried out in Si–Na–Ca–P glasses. • The model is valid for all investigated glass samples. • Agreement between theoretical and experimental elastic moduli was studied.

  7. Axial vector diquark correlations in the nucleon: structure functions and static properties

    Energy Technology Data Exchange (ETDEWEB)

    Mineo, H. E-mail: mineo@nt.phys.s.u-tokyo.ac.jp; Bentz, W.; Ishii, N.; Yazaki, K

    2002-06-03

    In order to extract information on the strength of quark-quark correlations in the axial vector (a.v.) diquark channel (J{sup P}=1{sup +},T=1), we analyze the quark light cone momentum distributions in the nucleon, in particular their flavor dependencies, and the static properties of the nucleon. To construct the nucleon as a relativistic 3-quark bound state, we use a simple 'static' approximation to the full Faddeev equation in the Nambu-Jona-Lasinio model, including correlations in the scalar (J{sup P}=0{sup +},T=0) and a.v. diquark channels. It is shown that the a.v. diquark correlations should be rather weak compared to the scalar ones. From our analysis we extract information on the strength of the correlations as well as on the probability of the a.v. diquark channel.

  8. Local structure and structural signature underlying properties in metallic glasses and supercooled liquids

    Science.gov (United States)

    Ding, Jun

    Metallic glasses (MGs), discovered five decades ago as a newcomer in the family of glasses, are of current interest because of their unique structures and properties. There are also many fundamental materials science issues that remain unresolved for metallic glasses, as well as their predecessor above glass transition temperature, the supercooled liquids. In particular, it is a major challenge to characterize the local structure and unveil the structure-property relationship for these amorphous materials. This thesis presents a systematic study of the local structure of metallic glasses as well as supercooled liquids via classical and ab initio molecular dynamics simulations. Three typical MG models are chosen as representative candidate, Cu64 Zr36, Pd82Si18 and Mg65Cu 25Y10 systems, while the former is dominant with full icosahedra short-range order and the prism-type short-range order dominate for latter two. Furthermore, we move to unravel the underlying structural signature among several properties in metallic glasses. Firstly, the temperature dependence of specific heat and liquid fragility between Cu-Zr and Mg-Cu-Y (also Pd-Si) in supercooled liquids are quite distinct: gradual versus fast evolution of specific heat and viscosity/relaxation time with undercooling. Their local structural ordering are found to relate with the temperature dependence of specific heat and relaxation time. Then elastic heterogeneity has been studied to correlate with local structure in Cu-Zr MGs. Specifically, this part covers how the degree of elastic deformation correlates with the internal structure at the atomic level, how to quantitatively evaluate the local solidity/liquidity in MGs and how the network of interpenetrating connection of icosahedra determine the corresponding shear modulus. Finally, we have illustrated the structure signature of quasi-localized low-frequency vibrational normal modes, which resides the intriguing vibrational properties in MGs. Specifically, the

  9. Influence of thermal light correlations on photosynthetic structures

    Science.gov (United States)

    de Mendoza, Adriana; Manrique, Pedro; Caycedo-Soler, Felipe; Johnson, Neil F.; Rodríguez, Ferney J.; Quiroga, Luis

    2014-03-01

    The thermal light from the sun is characterized by both classical and quantum mechanical correlations. These correlations have left a fingerprint on the natural harvesting structures developed through five billion years of evolutionary pressure, specially in photosynthetic organisms. In this work, based upon previous extensive studies of spatio-temporal correlations of light fields, we hypothesize that structures involving photosensitive pigments like those present in purple bacteria vesicles emerge as an evolutionary response to the different properties of incident light. By using burstiness and memory as measures that quantify higher moments of the photon arrival statistics, we generate photon-time traces. They are used to simulate absorption on detectors spatially extended over regions comparable to these light fields coherence length. Finally, we provide some insights into the connection between these photo-statistical features with the photosynthetic membrane architecture and the lights' spatial correlation. Facultad de Ciencias Uniandes.

  10. Correlation between optical and structural properties of copper oxide electrodeposited on ITO glass

    Energy Technology Data Exchange (ETDEWEB)

    Messaoudi, O., E-mail: olfamassaoudi@gmail.com [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Makhlouf, H.; Souissi, A.; Ben assaker, I.; Karyaoui, M. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Bardaoui, A. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia); Physics department, Taif University (Saudi Arabia); Oueslati, M. [Unité de nano matériaux et photoniques, Faculté des Sciences de Tunis, ElManar1, 2092 Tunis (Tunisia); Chtourou, R. [Laboratoire de Photovoltaïque, Centre des Recherches et des Technologies de l’Energie, Technopole BorjCedria, B.P. 95, Hammammlif 2050 (Tunisia)

    2014-10-25

    Highlights: • Copper oxide films were grown by electrodeposition method with different applied potential. • Forouhi and Bloomer ellipsometric model were used. • Correlation between structural and optical proprieties was done. - Abstract: In this paper we study the growth of copper oxide (Cu{sub 2}O) thin films on indium tin oxide (ITO)-coated glass substrate by electrochemical deposition. We vary the applied potential from −0.50 to −0.60 V vs. Ag/AgCl in order to have a pure Cu{sub 2}O. The copper oxide thin films properties are obtained using Spectroscopic Ellipsometry (SE) in the frame of the Forouhi and Bloomer model. This model demonstrates that depending on the applied cathodic potential pure or mixed phases of CuO and Cu{sub 2}O can be obtained. Structural, morphological and optical properties are performed in order to confirm the SE results. X-ray diffraction analysis of the films reveals a mixed phase for a potential lower than −0.60V vs. Ag/AgCl while a high purity is obtained for this last potential. The optical band gap energy (E{sub g}) is evaluated using the tauc relation. Pure Cu{sub 2}O having a band gap of E{sub g} = 2.5 eV and a thickness around 900 nm are therefore successfully obtained with an applied potential of −0.60 V. Raman measurements show the characteristic modes of Cu{sub 2}O with a contribution of CuO modes at 618 cm{sup −1}. The intensity of the CuO modes decreases as the applied cathodic potential increases, leading to pure copper oxide layers.

  11. Fluorimetric study of the mechanism of molecular association in aqueous solutions of polymethacrylic acid and sodium dodecylbenzenesulfonate

    Science.gov (United States)

    Sachko, A. V.; Zakordonskii, V. P.; Voloshinovskii, A. S.

    2013-03-01

    Fluorescent spectroscopy is used to investigate the processes of intermolecular association in mixed solutions of polymethacrylic acid (PMAA) and anionic sodium dodecylbenzenesulfonate (SDBS). We propose a model for describing the stage-by-stage mechanism of association processes and conclude that the nature of intermolecular associates depends on the PMAA-SDBS concentration ratio in the solution. Studying the kinetics of fluorescence decay reveals the simultaneous existence of two types of formations capable of pyrene solubilization.

  12. A Summary Review of Correlations between Temperatures and Vibration Properties of Long-Span Bridges

    Directory of Open Access Journals (Sweden)

    Guang-Dong Zhou

    2014-01-01

    Full Text Available The shift of modal parameters induced by temperature fluctuation may mask the changes of vibration properties caused by structural damage and result in false structural condition identification. Thoroughly understanding the temperature effects on vibration properties of long-span bridges becomes an especially important issue before vibration-based damage detection methodologies are applied in real bridges. This paper presents an overview of current research activities and developments in the field of correlations between temperatures and vibration properties of long-span bridges. The theoretical derivation methods using classical structural dynamics and closed-form formulations are first briefly introduced. Then the trend analysis methods that are intended to extract the degree of variability in vibration property under temperature variation for different bridges by numerical analysis, laboratory test, or field monitoring are reviewed in detail. Following that, the development of quantitative models to quantify the temperature influence on vibration properties is discussed including the linear model, nonlinear model, and learning model. Finally, some promising research efforts for promoting the study of correlations between temperatures and vibration properties of long-span bridges are suggested.

  13. Quantum correlations and light localization in disordered nanophotonic structures

    DEFF Research Database (Denmark)

    Smolka, Stephan

    This thesis reports results on quantum properties of light in multiple-scattering nano-structured materials. Spatial quantum correlations of photons are demonstrated experimentally that are induced by multiple scattering of squeezed light and of purely quantum origin. By varying the quantum state...

  14. Vacuum correlation functions of superfields, properties of matrices of periods, and holomorphic structure of multiloop amplitudes in superstring theory

    International Nuclear Information System (INIS)

    Danilov, G.S.

    1994-01-01

    It is shown that matrices of periods characterizing complex (1|1) supermanifolds of genus n > 1 depend on a spinor structure. This dependence manifests itself in terms proportional to odd moduli. Properties of matrices of periods exert a strong influence on the holomorphic structure of multiloop amplitudes in superstring theory. The supersymmetric analog of the Belavin-Knizhnik theorem is obtained by taking into account the above dependence on odd moduli. Superconformal versions of the Schottky group are used to study matrices of periods. This is essentially the only parametrization in which matrices of periods can be expressed explicitly in terms of even and odd moduli. Superconformal Schottky groups suitable for describing all spinor structures, including the structures for which superfields have branch points, are constructed. A method for calculating vacuum correlation functions of superfields for the above spinor structures is proposed. 18 refs

  15. Organic bulk heterojunction photovoltaic structures: design, morphology and properties

    International Nuclear Information System (INIS)

    Bulavko, G V; Ishchenko, A A

    2014-01-01

    Main approaches to the design of organic bulk heterojunction photovoltaic structures are generalized and systematized. Novel photovoltaic materials based on fullerenes, organic dyes and related compounds, graphene, conjugated polymers and dendrimers are considered. The emphasis is placed on correlations between the chemical structure and properties of materials. The effect of morphology of the photoactive layer on the photovoltaic properties of devices is analyzed. Main methods of optimization of the photovoltaic properties are outlined. The bibliography includes 338 references

  16. Association of structural global brain network properties with intelligence in normal aging.

    Directory of Open Access Journals (Sweden)

    Florian U Fischer

    Full Text Available Higher general intelligence attenuates age-associated cognitive decline and the risk of dementia. Thus, intelligence has been associated with cognitive reserve or resilience in normal aging. Neurophysiologically, intelligence is considered as a complex capacity that is dependent on a global cognitive network rather than isolated brain areas. An association of structural as well as functional brain network characteristics with intelligence has already been reported in young adults. We investigated the relationship between global structural brain network properties, general intelligence and age in a group of 43 cognitively healthy elderly, age 60-85 years. Individuals were assessed cross-sectionally using Wechsler Adult Intelligence Scale-Revised (WAIS-R and diffusion-tensor imaging. Structural brain networks were reconstructed individually using deterministic tractography, global network properties (global efficiency, mean shortest path length, and clustering coefficient were determined by graph theory and correlated to intelligence scores within both age groups. Network properties were significantly correlated to age, whereas no significant correlation to WAIS-R was observed. However, in a subgroup of 15 individuals aged 75 and above, the network properties were significantly correlated to WAIS-R. Our findings suggest that general intelligence and global properties of structural brain networks may not be generally associated in cognitively healthy elderly. However, we provide first evidence of an association between global structural brain network properties and general intelligence in advanced elderly. Intelligence might be affected by age-associated network deterioration only if a certain threshold of structural degeneration is exceeded. Thus, age-associated brain structural changes seem to be partially compensated by the network and the range of this compensation might be a surrogate of cognitive reserve or brain resilience.

  17. Association of Structural Global Brain Network Properties with Intelligence in Normal Aging

    Science.gov (United States)

    Fischer, Florian U.; Wolf, Dominik; Scheurich, Armin; Fellgiebel, Andreas

    2014-01-01

    Higher general intelligence attenuates age-associated cognitive decline and the risk of dementia. Thus, intelligence has been associated with cognitive reserve or resilience in normal aging. Neurophysiologically, intelligence is considered as a complex capacity that is dependent on a global cognitive network rather than isolated brain areas. An association of structural as well as functional brain network characteristics with intelligence has already been reported in young adults. We investigated the relationship between global structural brain network properties, general intelligence and age in a group of 43 cognitively healthy elderly, age 60–85 years. Individuals were assessed cross-sectionally using Wechsler Adult Intelligence Scale-Revised (WAIS-R) and diffusion-tensor imaging. Structural brain networks were reconstructed individually using deterministic tractography, global network properties (global efficiency, mean shortest path length, and clustering coefficient) were determined by graph theory and correlated to intelligence scores within both age groups. Network properties were significantly correlated to age, whereas no significant correlation to WAIS-R was observed. However, in a subgroup of 15 individuals aged 75 and above, the network properties were significantly correlated to WAIS-R. Our findings suggest that general intelligence and global properties of structural brain networks may not be generally associated in cognitively healthy elderly. However, we provide first evidence of an association between global structural brain network properties and general intelligence in advanced elderly. Intelligence might be affected by age-associated network deterioration only if a certain threshold of structural degeneration is exceeded. Thus, age-associated brain structural changes seem to be partially compensated by the network and the range of this compensation might be a surrogate of cognitive reserve or brain resilience. PMID:24465994

  18. Radiation synthesis of nanosilver nanohydrogels of poly(methacrylic acid)

    International Nuclear Information System (INIS)

    Gupta, Bhuvanesh; Gautam, Deepti; Anjum, Sadiya; Saxena, Shalini; Kapil, Arti

    2013-01-01

    Nanosilver nanohydrogels (nSnH) of poly(methacrylic acid) were synthesized and stabilized using gamma irradiation. The main objective of this study was to develop silver nanoparticles and to evaluate the antimicrobial activity. Radiation helps in the polymerization, crosslinking and reduction of silver nitrate as well. Highly stable and uniformly distributed silver nanoparticles have been obtained within hydrogel network by water in oil nanoemulsion polymerization and were evaluated by dynamic light scattering (DLS) and transmission electron microscopy (TEM) respectively. TEM showed almost spherical and uniform distribution of silver nanoparticles through the hydrogel network. The mean size of silver nanoparticles ranging is 10–50 nm. The nanohydrogels showed good swelling in water. Antibacterial studies of nSnH suggest that it can be a good candidate as coating material in biomedical applications. - Highlights: • Nanosilver nanohydrogels of PMAA were synthesized and stabilized using Υ-irradiation. • The mean size of silver nanoparticles ranging is 10–50 nm. • Antibacterial studies of nSnH suggest it to be a good candidate for biomedical applications

  19. Study of electronic and structural properties of CaS

    International Nuclear Information System (INIS)

    Mirfenderski, M.; Akbarzdeh, H.; Mokhtari, A.

    2003-01-01

    The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave method within the local density approximation and generalized gradient approximation for the exchange -correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional. We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase ( Zinc Blend structure) for this crystal

  20. SPATIAL CORRELATION BETWEEN PHYSICAL PROPERTIES OF SOIL AND WEEDS IN TWO MANAGEMENT SYSTEMS

    Directory of Open Access Journals (Sweden)

    Valter Roberto Schaffrath

    2015-02-01

    Full Text Available The spatial correlation between soil properties and weeds is relevant in agronomic and environmental terms. The analysis of this correlation is crucial for the interpretation of its meaning, for influencing factors such as dispersal mechanisms, seed production and survival, and the range of influence of soil management techniques. This study aimed to evaluate the spatial correlation between the physical properties of soil and weeds in no-tillage (NT and conventional tillage (CT systems. The following physical properties of soil and weeds were analyzed: soil bulk density, macroporosity, microporosity, total porosity, aeration capacity of soil matrix, soil water content at field capacity, weed shoot biomass, weed density, Commelina benghalensis density, and Bidens pilosa density. Generally, the ranges of the spatial correlations were higher in NT than in CT. The cross-variograms showed that many variables have a structure of combined spatial variation and can therefore be mapped from one another by co-kriging. This combined variation also allows inferences about the physical and biological meanings of the study variables. Results also showed that soil management systems influence the spatial dependence structure significantly.

  1. Photoorientation phenomena and structural properties of photochromic liquid crystalline azobenzene-containing polymethacrylate films with different spacer lengths

    Czech Academy of Sciences Publication Activity Database

    Bobrovsky, A.; Shibaev, V.; Piryazev, A.; Anokhin, D.V.; Ivanov, D.A.; Sinitsyna, O.; Hamplová, Věra; Kašpar, Miroslav; Bubnov, Alexej M.

    2017-01-01

    Roč. 218, č. 16 (2017), s. 1-10, č. článku 1700127. ISSN 1022-1352 R&D Projects: GA ČR GA16-12150S; GA MŠk(CZ) LH15305 Institutional support: RVO:68378271 Keywords : photoorientation phenomena * azobenzene * photo-optical properties * liquid crystal * photochromic materials Subject RIV: JJ - Other Materials OBOR OECD: Nano-materials (production and properties) Impact factor: 2.500, year: 2016

  2. Composition-Structure-Property Relations of Compressed Borosilicate Glasses

    Science.gov (United States)

    Svenson, Mouritz N.; Bechgaard, Tobias K.; Fuglsang, Søren D.; Pedersen, Rune H.; Tjell, Anders Ø.; Østergaard, Martin B.; Youngman, Randall E.; Mauro, John C.; Rzoska, Sylwester J.; Bockowski, Michal; Smedskjaer, Morten M.

    2014-08-01

    Hot isostatic compression is an interesting method for modifying the structure and properties of bulk inorganic glasses. However, the structural and topological origins of the pressure-induced changes in macroscopic properties are not yet well understood. In this study, we report on the pressure and composition dependences of density and micromechanical properties (hardness, crack resistance, and brittleness) of five soda-lime borosilicate glasses with constant modifier content, covering the extremes from Na-Ca borate to Na-Ca silicate end members. Compression experiments are performed at pressures ≤1.0 GPa at the glass transition temperature in order to allow processing of large samples with relevance for industrial applications. In line with previous reports, we find an increasing fraction of tetrahedral boron, density, and hardness but a decreasing crack resistance and brittleness upon isostatic compression. Interestingly, a strong linear correlation between plastic (irreversible) compressibility and initial trigonal boron content is demonstrated, as the trigonal boron units are the ones most disposed for structural and topological rearrangements upon network compaction. A linear correlation is also found between plastic compressibility and the relative change in hardness with pressure, which could indicate that the overall network densification is responsible for the increase in hardness. Finally, we find that the micromechanical properties exhibit significantly different composition dependences before and after pressurization. The findings have important implications for tailoring microscopic and macroscopic structures of glassy materials and thus their properties through the hot isostatic compression method.

  3. Quark structure of static correlators in high temperature QCD

    Science.gov (United States)

    Bernard, Claude; DeGrand, Thomas A.; DeTar, Carleton; Gottlieb, Steven; Krasnitz, A.; Ogilvie, Michael C.; Sugar, R. L.; Toussaint, D.

    1992-07-01

    We present results of numerical simulations of quantum chromodynamics at finite temperature with two flavors of Kogut-Susskind quarks on the Intel iPSC/860 parallel processor. We investigate the properties of the objects whose exchange gives static screening lengths by reconstructing their correlated quark-antiquark structure.

  4. Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

    KAUST Repository

    Anua, N. Najwa

    2013-08-20

    Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results. © 2013 IOP Publishing Ltd.

  5. Quark structure of static correlators in high temperature QCD

    International Nuclear Information System (INIS)

    Bernard, C.; Ogilvie, M.C.; DeGrand, T.A.; DeTar, C.; Gottlieb, S.; Krasnitz, A.; Sugar, R.L.; Toussaint, D.

    1992-01-01

    We present results of numerical simulations of quantum chromodynamics at finite temperature with two flavors of Kogut-Susskind quarks on the Intel iPSC/860 parellel processor. We investigate the properties of the objects whose exhange gives static screening lengths by reconstructing their correlated quark-antiquark structure. (orig.)

  6. Quark structure of static correlators in high temperature QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bernard, C.; Ogilvie, M.C. (Washington Univ., St. Louis, MO (United States). Dept. of Physics); DeGrand, T.A. (Colorado Univ., Boulder, CO (United States). Physics Dept.); DeTar, C. (Utah Univ., Salt Lake City, UT (United States). Physics Dept.); Gottlieb, S.; Krasnitz, A. (Indiana Univ., Bloomington, IN (United States). Dept. of Physics); Sugar, R.L. (California Univ., Santa Barbara, CA (United States). Dept. of Physics); Toussaint, D. (Arizona Univ., Tucson, AZ (United States). Dept. of Physics)

    1992-07-20

    We present results of numerical simulations of quantum chromodynamics at finite temperature with two flavors of Kogut-Susskind quarks on the Intel iPSC/860 parellel processor. We investigate the properties of the objects whose exhange gives static screening lengths by reconstructing their correlated quark-antiquark structure. (orig.).

  7. "Chameleon" Macromolecules: Synthesis, Structures and Applications of Stimulus Responsive Polymers

    NARCIS (Netherlands)

    Sui, Xiaofeng

    2012-01-01

    This thesis describes the preparation and characterization of addressable responsive polymer structures and their versatile applications. Stimuli responsive polymer chains including temperature responsive poly(N-isopropylacrylamide), PNIPAM, pH responsive poly(methacrylic acid), PMAA and redox

  8. Ionogels Based on Poly(methyl methacrylate) and Metal-Containing Ionic Liquids: Correlation between Structure and Mechanical and Electrical Properties.

    Science.gov (United States)

    Zehbe, Kerstin; Kollosche, Matthias; Lardong, Sebastian; Kelling, Alexandra; Schilde, Uwe; Taubert, Andreas

    2016-03-16

    Ionogels (IGs) based on poly(methyl methacrylate) (PMMA) and the metal-containing ionic liquids (ILs) bis-1-butyl-3-methlimidazolium tetrachloridocuprate(II), tetrachloride cobaltate(II), and tetrachlorido manganate(II) have been synthesized and their mechanical and electrical properties have been correlated with their microstructure. Unlike many previous examples, the current IGs show a decreasing stability in stress-strain experiments on increasing IL fractions. The conductivities of the current IGs are lower than those observed in similar examples in the literature. Both effects are caused by a two-phase structure with micrometer-sized IL-rich domains homogeneously dispersed an IL-deficient continuous PMMA phase. This study demonstrates that the IL-polymer miscibility and the morphology of the IGs are key parameters to control the (macroscopic) properties of IGs.

  9. Obtention of zinc polymethacrylate via free radicals induced by gamma radiation; Obtencion del polimetacrilato de zinc via radicales libres inducidos por radiacion gamma

    Energy Technology Data Exchange (ETDEWEB)

    Urena N, F.; Flores E, J. [Departamento de Fisica, Instituto Nacional de Investigaciones Nucleares, C.P. 52045 Estado de Mexico (Mexico)

    2000-07-01

    The objective of this work was to synthesise the monomer of zinc methacrylate and subsequently to carry out the polymerization reaction with the purpose to obtain the compound desired, the zinc polymethacrylate. For this it was used a gamma radiation source, {sup 60} Co, as initiator of the polymerization reaction. (Author)

  10. Structural phase transition and elastic properties of samarium monopnictides

    International Nuclear Information System (INIS)

    Pagare, Gitanjali; Chouhan, Sunil Singh; Soni, Pooja; Sanyal, Sankar P.

    2011-01-01

    In recent years the monopnictides and monochalcogenides of the rare-earth elements with rocksalt structure (B 1 ) have aroused intensive interest due to the presence of strongly correlated f electrons in them. Under pressure, the nature of f-electrons of these compounds can be changed from localized to itinerant leading to significant changes in physical and chemical properties. These unusual structural, electronic, and high-pressure properties make them candidates for advanced industrial applications. For these applications they provide unique physical properties which cannot be achieved with other materials

  11. Protein structure similarity from principle component correlation analysis

    Directory of Open Access Journals (Sweden)

    Chou James

    2006-01-01

    Full Text Available Abstract Background Owing to rapid expansion of protein structure databases in recent years, methods of structure comparison are becoming increasingly effective and important in revealing novel information on functional properties of proteins and their roles in the grand scheme of evolutionary biology. Currently, the structural similarity between two proteins is measured by the root-mean-square-deviation (RMSD in their best-superimposed atomic coordinates. RMSD is the golden rule of measuring structural similarity when the structures are nearly identical; it, however, fails to detect the higher order topological similarities in proteins evolved into different shapes. We propose new algorithms for extracting geometrical invariants of proteins that can be effectively used to identify homologous protein structures or topologies in order to quantify both close and remote structural similarities. Results We measure structural similarity between proteins by correlating the principle components of their secondary structure interaction matrix. In our approach, the Principle Component Correlation (PCC analysis, a symmetric interaction matrix for a protein structure is constructed with relationship parameters between secondary elements that can take the form of distance, orientation, or other relevant structural invariants. When using a distance-based construction in the presence or absence of encoded N to C terminal sense, there are strong correlations between the principle components of interaction matrices of structurally or topologically similar proteins. Conclusion The PCC method is extensively tested for protein structures that belong to the same topological class but are significantly different by RMSD measure. The PCC analysis can also differentiate proteins having similar shapes but different topological arrangements. Additionally, we demonstrate that when using two independently defined interaction matrices, comparison of their maximum

  12. Influence of degree correlations on network structure and stability in protein-protein interaction networks

    Directory of Open Access Journals (Sweden)

    Zimmer Ralf

    2007-08-01

    Full Text Available Abstract Background The existence of negative correlations between degrees of interacting proteins is being discussed since such negative degree correlations were found for the large-scale yeast protein-protein interaction (PPI network of Ito et al. More recent studies observed no such negative correlations for high-confidence interaction sets. In this article, we analyzed a range of experimentally derived interaction networks to understand the role and prevalence of degree correlations in PPI networks. We investigated how degree correlations influence the structure of networks and their tolerance against perturbations such as the targeted deletion of hubs. Results For each PPI network, we simulated uncorrelated, positively and negatively correlated reference networks. Here, a simple model was developed which can create different types of degree correlations in a network without changing the degree distribution. Differences in static properties associated with degree correlations were compared by analyzing the network characteristics of the original PPI and reference networks. Dynamics were compared by simulating the effect of a selective deletion of hubs in all networks. Conclusion Considerable differences between the network types were found for the number of components in the original networks. Negatively correlated networks are fragmented into significantly less components than observed for positively correlated networks. On the other hand, the selective deletion of hubs showed an increased structural tolerance to these deletions for the positively correlated networks. This results in a lower rate of interaction loss in these networks compared to the negatively correlated networks and a decreased disintegration rate. Interestingly, real PPI networks are most similar to the randomly correlated references with respect to all properties analyzed. Thus, although structural properties of networks can be modified considerably by degree

  13. Structure-property correlations in nanocrystalline Al-Zr alloy composites

    International Nuclear Information System (INIS)

    Rittner, M.N.; Argonne National Lab., IL; Weertman, J.R.; Eastman, J.A.

    1996-01-01

    A study of the structure, grain size stability and Vickers microhardness of nanocrystalline aluminum-zirconium alloy composites was conducted. Samples were synthesized by the inert gas condensation process with electron beam evaporation. Transmission electron microscope examinations of the samples were performed at room and elevated temperatures. The behavior of the microstructures of the samples with time and temperature was investigated as a function of specimen composition. Vickers microhardness data were evaluated at room temperature in as-produced and polished compacted specimens. The local chemical composition of individual microhardness indents and average values of the grain size and porosity level were determined for a number of samples. Correlations among these microstructural variables and hardness were determined using multiple regression techniques

  14. A STUDY ON THE PROPERTIES OF SURFACE – ACTIVE FLUIDS USED IN BURNISHING AND SHOT PEENING PROCESSES

    Directory of Open Access Journals (Sweden)

    Kazmierz Zaleski

    2016-09-01

    Full Text Available A method is presented for the study of surface-active properties of a fluids, in burnishing and shot peening processes used, which consists in comparing mean plastic strains of thin metal foil subjected to tensile tests in the examined fluid and in air. As a surface-active additive to the fluid (mineral oil, methyl polymethacrylate solution was used. It was found that the surfactant activity coefficient depended on the type of examined fluid as well as on the thickness of the foil being stretched. Results of analyses of the surface-active properties of a fluid can be compared only when metal foils of equal thickness made from one specific material are used. It can be supposed that the introduction of methyl polymethacrylate solution as an additive to the metalworking fluid will have a beneficial effect on the course and the results of burnishing and shot peening of metals.

  15. Redox properties of structural Fe in clay minerals: 3. Relationships between smectite redox and structural properties.

    Science.gov (United States)

    Gorski, Christopher A; Klüpfel, Laura E; Voegelin, Andreas; Sander, Michael; Hofstetter, Thomas B

    2013-01-01

    Structural Fe in clay minerals is an important redox-active species in many pristine and contaminated environments as well as in engineered systems. Understanding the extent and kinetics of redox reactions involving Fe-bearing clay minerals has been challenging due to the inability to relate structural Fe(2+)/Fe(total) fractions to fundamental redox properties, such as reduction potentials (EH). Here, we overcame this challenge by using mediated electrochemical reduction (MER) and oxidation (MEO) to characterize the fraction of redox-active structural Fe (Fe(2+)/Fe(total)) in smectites over a wide range of applied EH-values (-0.6 V to +0.6 V). We examined Fe(2+)/Fe(total )- EH relationships of four natural Fe-bearing smectites (SWy-2, SWa-1, NAu-1, NAu-2) in their native, reduced, and reoxidized states and compared our measurements with spectroscopic observations and a suite of mineralogical properties. All smectites exhibited unique Fe(2+)/Fe(total) - EH relationships, were redox active over wide EH ranges, and underwent irreversible electron transfer induced structural changes that were observable with X-ray absorption spectroscopy. Variations among the smectite Fe(2+)/Fe(total) - EH relationships correlated well with both bulk and molecular-scale properties, including Fe(total) content, layer charge, and quadrupole splitting values, suggesting that multiple structural parameters determined the redox properties of smectites. The Fe(2+)/Fe(total) - EH relationships developed for these four commonly studied clay minerals may be applied to future studies interested in relating the extent of structural Fe reduction or oxidation to EH-values.

  16. Morphology and thermodynamic characteristics of selenium-containing nanostructures based on polymethacrylic acid

    Science.gov (United States)

    Valueva, S. V.; Borovikova, L. N.; Vylegzhanina, M. E.; Sukhanova, T. E.

    2010-09-01

    The morphology and thermodynamic characteristics of nanostructures formed as a result of the reduction of the selenium ion in a selenite-ascorbate redox system in water solutions of polymethacrylic acid were studied by molecular optics and atomic-force microscopy. The dependence of the morphology of the selenium-containing nanostructures on the mass selenium-to-polymer ratio (ν) in solution was determined. It was established that a large number of macromolecules (up to 4300) is adsorbed on the selenium nanoparticles, leading to the formation of nanostructures with super-high molecular mass and an almost spherical form. It was shown that the density of the nanostructures, as calculated on the basis of the experimental data on the size and molecular mass of the nanocomposite, depends substantially on the selenium concentrations in the solution. The thermodynamic state of the solutions of nanostructures is described.

  17. Correlation between reflectance and photoluminescent properties of al-rich ZnO nano-structures

    Science.gov (United States)

    Khan, Firoz; Baek, Seong-Ho; Ahmad, Nafis; Lee, Gun Hee; Seo, Tae Hoon; Suh, Eun-kyung; Kim, Jae Hyun

    2015-05-01

    Al rich zinc oxide nano-structured films were synthesized using spin coating sol-gel technique. The films were annealed in oxygen ambient in the temperature range of 200-700 °C. The structural, optical, and photoluminescence (PL) properties of the films were studied at various annealing temperatures using X-ray diffraction spectroscopy, field emission scanning electron microscopy, photoluminescence emission spectra measurement, and Raman and UV-Vis spectroscopy. The optical band gap was found to decrease with the increase of the annealing temperature following the Gauss Amp function due to the confinement of the exciton. The PL peak intensity in the near band region (INBE) was found to increase with the increase of the annealing temperature up to 600 °C, then to decrease fast to a lower value for the annealing temperature of 700 °C due to crystalline quality. The Raman peak of E2 (low) was red shifted from 118 cm-1 to 126 cm-1 with the increase of the annealing temperature. The intensity of the second order phonon (TA+LO) at 674 cm-1 was found to decrease with the increase of the annealing temperature. The normalized values of the reflectance and the PL intensity in the NBE region were highest for the annealing temperature of 600 °C. A special correlation was found between the reflectance at λ = 1000 nm and the normalized PL intensity in the green region due to scattering due to presence of grains.

  18. Effect of Interferon, Polyacrylic Acid, and Polymethacrylic Acid on Tail Lesions in Mice Infected with Vaccinia Virus

    Science.gov (United States)

    De Clercq, E.; De Somer, P.

    1968-01-01

    Intravenous inoculation of mice with vaccinia virus produced characteristic lesions of the tail surface which were suppressed by intraperitoneal administration of interferon and polyacrylic acid (PAA). Polymethacrylic acid (PMAA) stimulated the formation of vaccinia virus lesions. For full activity, both interferon and PAA must be given prior to infection. PAA was still significantly effective at small dose levels (3 mg/kg) and achieved protection for at least 4 weeks. Protection increased with increasing molecular weight of the polymer. The mode of action of PAA is discussed. PMID:5676405

  19. The correlation between composition, structure and properties of high-level waste solidification products

    International Nuclear Information System (INIS)

    Neumann, L.; Vojtech, O.; Santarova, M.; Stejskal, I.; Gulinskij, V.

    1977-01-01

    The final product of a high-level liquid waste solidification process must meet a number of quantitative criteria. The necessary data can be obtained by direct measurement of certain parameters of the product (leachability of important radionuclides from the basic matrix, total solubility of the final product, thermal conductivity, mechanical properties, the temperature dependence of viscosity, etc.). Some insight can also be obtained on the basis of a profound analysis of micro- and macrostructure of the solid product. Detailed knowledge of the structure makes it easier to evaluate the final product. In this paper an effort is made to find a relationship between composition and structure of the system and the properties of the product obtained under the specific conditions of the process. The results are demonstrated using a phosphate matrix in which fission products and corrosion products are included in a wide range of concentrations. For analysis of the structure properties, X-ray diffraction, microscopic and electron probe microanalysis (back-scattered electrons and characteristic X-radiation detection) have been used. Using standard methods, the hydrolytical resistance of the product and the selective leachability of caesium, strontium and rare-earth ions have been measured. The results obtained so far have confirmed the usefulness of structure analysis as a parallel method for product evaluation in the development of the process and probably also for large-scale application. (author)

  20. Ionogels Based on Poly(methyl methacrylate and Metal-Containing Ionic Liquids: Correlation between Structure and Mechanical and Electrical Properties

    Directory of Open Access Journals (Sweden)

    Kerstin Zehbe

    2016-03-01

    Full Text Available Ionogels (IGs based on poly(methyl methacrylate (PMMA and the metal-containing ionic liquids (ILs bis-1-butyl-3-methlimidazolium tetrachloridocuprate(II, tetrachloride cobaltate(II, and tetrachlorido manganate(II have been synthesized and their mechanical and electrical properties have been correlated with their microstructure. Unlike many previous examples, the current IGs show a decreasing stability in stress-strain experiments on increasing IL fractions. The conductivities of the current IGs are lower than those observed in similar examples in the literature. Both effects are caused by a two-phase structure with micrometer-sized IL-rich domains homogeneously dispersed an IL-deficient continuous PMMA phase. This study demonstrates that the IL-polymer miscibility and the morphology of the IGs are key parameters to control the (macroscopic properties of IGs.

  1. Structure and properties of interfaces in ceramics

    International Nuclear Information System (INIS)

    Bonnell, D.; Ruehle, M.; Chowdhry, U.

    1995-01-01

    The motivation for the symposium was the observation that interfaces in crystallographically and compositionally complex systems often dictate the performance and reliability of devices that utilize functional ceramics. The current level of understanding of interface-property relations in silicon-based devices required over 30 years of intensive research. Similar issues influence the relationship between atomic bonding at interfaces and properties in functional ceramic systems. The current understanding of these complex interfaces does not allow correlation between atomic structure and interface properties, in spite of their importance to a number of emerging technologies (wireless communications, radar-based positioning systems, sensors, etc.). The objective of this symposium was to focus attention on these fundamental issues by featuring recent theoretical and experimental work from various disciplines that impact the understanding of interface chemistry, structure, and properties. The emphasis was on relating properties of surfaces and interfaces to structure through an understanding of atomic level phenomena. Interfaces of interest include metal/ceramic, ceramic/ceramic, ceramic/vapor, etc., in electronic, magnetic, optical, ferroelectric, piezoelectric, and dielectric applications. Sixty one papers have been processed separately for inclusion on the data base

  2. Correlation between the structure and the piezoelectric properties of lead-free (K,Na,Li)(Nb,Ta,Sb)O3 ceramics studied by XRD and Raman spectroscopy.

    Science.gov (United States)

    Rubio-Marcos, Fernando; Marchet, Pascal; Romero, Juan José; Fernández, Jose F

    2011-09-01

    This article reviews on the use of Raman spectroscopy for the study of (K,Na,Li)(Nb,Ta,Sb)O(3) lead-free piezoceramics. Currently, this material appears to be one of the most interesting and promising alternatives to the well-known PZT piezoelectric materials. In this work, we prepare piezoceramics with different stoichiometries and study their structural, ferroelectric, and piezoelectric properties. By using both Raman spectroscopy and X-ray diffraction, we establish a direct correlation between the structure and the properties. The results demonstrate that the wavenumber of the A(1g) vibration is proportional to the tetragonality, the remnant polarization, and the piezoelectric coefficients of these materials. Thus, Raman spectroscopy appears as a very useful technique for a fast evaluation of the crystalline structure and the ferroelectric/ piezoelectric properties.

  3. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

    Soon, Yee Yeen; Yoon, Tiem Leong [School of Physics, Universiti Sains Malaysia, 11800 USM, Penang (Malaysia); Lim, Thong Leng [Faculty of Engineering and Technology, Multimedia University, Melaka Campus, 75450 Melaka (Malaysia)

    2015-04-24

    We report a systematic study of the structural properties of rhodium clusters at the atomistic level. A novel global-minimum search algorithm, known as parallel tempering multicanonical basin hopping plus genetic algorithm (PTMBHGA), is used to obtain the geometrical structures with lowest minima at the semi-empirical level where Gupta potential is used to describe the atomic interaction among the rhodium atoms. These structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA). The structures are optimized for different spin multiplicities. The ones with lowest energies will be taken as ground-state structures. In most cases, we observe only minor changes in the geometry and bond length of the clusters as a result of DFT-level re-optimization. Only in some limited cases, the initial geometries obtained from the PTMBHGA are modified by the re-optimization. The variation of structural properties, such as ground-state geometry, symmetry and binding energy, with respect to the cluster size is studied and agreed well with other results available in the literature.

  4. Correlation Structures of Correlated Binomial Models and Implied Default Distribution

    Science.gov (United States)

    Mori, Shintaro; Kitsukawa, Kenji; Hisakado, Masato

    2008-11-01

    We show how to analyze and interpret the correlation structures, the conditional expectation values and correlation coefficients of exchangeable Bernoulli random variables. We study implied default distributions for the iTraxx-CJ tranches and some popular probabilistic models, including the Gaussian copula model, Beta binomial distribution model and long-range Ising model. We interpret the differences in their profiles in terms of the correlation structures. The implied default distribution has singular correlation structures, reflecting the credit market implications. We point out two possible origins of the singular behavior.

  5. Preactivated thiolated poly(methacrylic acid-co-ethyl acrylate): synthesis and evaluation of mucoadhesive potential.

    Science.gov (United States)

    Hauptstein, Sabine; Bonengel, Sonja; Rohrer, Julia; Bernkop-Schnürch, Andreas

    2014-10-15

    The study was aimed to developed and investigate a novel polymer for intestinal drug delivery with improved mucoadhesive properties. Therefore Eudragit® L 100-55 (poly(methacrylic acid-co-ethyl acrylate)) was thiolated by covalent attachment of L-cysteine. The immobilized thiol groups were preactivated by disulfide bond formation with 2-mercaptonicotinic acid. Resulting derivative (Eu-S-MNA) was investigated in terms of mucoadhesion via three different methods: tensile studies, rotating cylinder studies and rheological synergism method, as well as water-uptake capacity and cytotoxicity. Different derivatives were obtained with increasing amount of bound L-cysteine (60, 140 and 266 μmol/g polymer) and degree of preactivation (33, 45 and 51 μmol/g polymer). Tensile studies revealed a 30.5-, 35.3- and 52.2-fold rise of total work of adhesion for the preactivated polymers compared to the unmodified Eudragit. The adhesion time on the rotating cylinder was prolonged up to 17-fold in case of thiolated polymer and up to 34-fold prolonged in case of the preactivated polymer. Rheological synergism revealed remarkable interaction of all investigated modified derivatives with mucus. Further, water-uptake studies showed an over 7h continuing weight gain for the modified polymers whereat disintegration took place for the unmodified polymer within the first hour. Cell viability studies revealed no impact of modification. Accordingly, the novel preactivated thiolated Eudragit-derivative seems to be a promising excipient for intestinal drug delivery. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Time-resolved fluorescence of cationic dyes covalently bound to poly(methacrylic acid) in rigid media

    Energy Technology Data Exchange (ETDEWEB)

    Paulo Moises de Oliveira, Hueder [Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Sao Carlos, SP (Brazil); Gehlen, Marcelo Henrique [Instituto de Quimica de Sao Carlos, Universidade de Sao Paulo, Sao Carlos, SP (Brazil)]. E-mail: marcelog@iqsc.usp.br

    2006-12-15

    Atactic poly(methacrylic acid) labeled with acridine and Nile blue (NB) were studied by photophysical techniques in bulk solid state and in solution-cast films over different surfaces (glass, ITO, and polymethylmethacrylate). In the systems with both dyes, energy transfer from acridine to NB occurs with an efficiency depending on the type of substrate (solid or film). The films are more disordered fluorescent rigid media than the bulk chromophoric or bichromophoric polymers, and this effect is ascribed to inhomogeneous distribution of the dyes in the film. This effect enhances dye bimolecular interactions and increases the energy transfer rates between acridine donor and NB acceptor. Bimodal distributions of donor fluorescence lifetimes are observed.

  7. Channeling Polyolefin Molecular Structure - Bulk Property Correlation Strategies for Industrial Applicability

    Science.gov (United States)

    Hule, Rohan; Thurman, Derek; Doufas, Antonios

    Polyolefins occupy a significant volume of the polymer products portfolio in commodity and high value applications. Quantifying and optimizing structure-property relationships enables growth in new markets. It is well recognized that coupling lab-based, comprehensive methodologies with bulk properties of interest to industrial environments offer the greatest potential of technology advancement, ultimately leading to commercial success. It is imperative to recognize the existing gap of knowledge translation between lab measurements and industrial-scale operability. This study highlights experimental HDPEs synthesized from dual, single-site, co-supported catalysts that exhibit enhanced solid-state properties such as stiffness, impact and ESCR surpassing conventional trends. Commercial resins across distinct sub-families were included as well. Commonality amongst these resins is bimodality and broad MW distribution with well-defined splits and spreads. Investigations on commercially relevant parameters such as melt strength, melt elasticity and shear thinning established excellent performance for experimental bimodals, corroborating potential benefits compared to commercial HDPEs. To summarize, the effort highlights well-recognized pathways such as improvements in mechanical and melt properties that can be attributed to apposite tuning of polymer chain architecture and MW distribution with implications across myriad markets. Ultimately, this may serve as a pathway for producing innovative products that deliver business success and growth.

  8. Perspective on Structural Evolution and Relations with Thermophysical Properties of Metallic Liquids.

    Science.gov (United States)

    Wang, Xiao-Dong; Jiang, Jian-Zhong

    2017-11-01

    The relationship between the structural evolution and properties of metallic liquids is a long-standing hot issue in condensed-matter physics and materials science. Here, recent progress is reviewed in several fundamental aspects of metallic liquids, including the methods to study their atomic structures, liquid-liquid transition, physical properties, fragility, and their correlations with local structures, together with potential applications of liquid metals at room temperature. Involved with more experimentally and theoretically advanced techniques, these studies provide more in-depth understanding of the structure-property relationship of metallic liquids and promote the design of new metallic materials with superior properties. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Spatial organization and correlation properties quantify structural changes on mesoscale of parenchymatous plant tissue

    Energy Technology Data Exchange (ETDEWEB)

    Valous, N. A.; Delgado, A.; Sun, D.-W., E-mail: dawen.sun@ucd.ie [School of Biosystems Engineering, University College Dublin, National University of Ireland, Belfield, Dublin 4, Dublin (Ireland); Drakakis, K. [Complex and Adaptive Systems Laboratory, University College Dublin, National University of Ireland, Belfield, Dublin 4, Dublin (Ireland)

    2014-02-14

    The study of plant tissue parenchyma's intercellular air spaces contributes to the understanding of anatomy and physiology. This is challenging due to difficulty in making direct measurements of the pore space and the complex mosaic of parenchymatous tissue. The architectural complexity of pore space has shown that single geometrical measurements are not sufficient for characterization. The inhomogeneity of distribution depends not only on the percentage content of phase, but also on how the phase fills the space. The lacunarity morphometric, as multiscale measure, provides information about the distribution of gaps that correspond to degree of spatial organization in parenchyma. Additionally, modern theories have suggested strategies, where the focus has shifted from the study of averages and histograms to the study of patterns in data fluctuations. Detrended fluctuation analysis provides information on the correlation properties of the parenchyma at different spatial scales. The aim is to quantify (with the aid of the aforementioned metrics), the mesostructural changes—that occur from one cycle of freezing and thawing—in the void phase of pome fruit parenchymatous tissue, acquired with X-ray microcomputed tomography. Complex systems methods provide numerical indices and detailed insights regarding the freezing-induced modifications upon the arrangement of cells and voids. These structural changes have the potential to lead to physiological disorders. The work can further stimulate interest for the analysis of internal plant tissue structures coupled with other physico-chemical processes or phenomena.

  10. Spatial organization and correlation properties quantify structural changes on mesoscale of parenchymatous plant tissue

    International Nuclear Information System (INIS)

    Valous, N. A.; Delgado, A.; Sun, D.-W.; Drakakis, K.

    2014-01-01

    The study of plant tissue parenchyma's intercellular air spaces contributes to the understanding of anatomy and physiology. This is challenging due to difficulty in making direct measurements of the pore space and the complex mosaic of parenchymatous tissue. The architectural complexity of pore space has shown that single geometrical measurements are not sufficient for characterization. The inhomogeneity of distribution depends not only on the percentage content of phase, but also on how the phase fills the space. The lacunarity morphometric, as multiscale measure, provides information about the distribution of gaps that correspond to degree of spatial organization in parenchyma. Additionally, modern theories have suggested strategies, where the focus has shifted from the study of averages and histograms to the study of patterns in data fluctuations. Detrended fluctuation analysis provides information on the correlation properties of the parenchyma at different spatial scales. The aim is to quantify (with the aid of the aforementioned metrics), the mesostructural changes—that occur from one cycle of freezing and thawing—in the void phase of pome fruit parenchymatous tissue, acquired with X-ray microcomputed tomography. Complex systems methods provide numerical indices and detailed insights regarding the freezing-induced modifications upon the arrangement of cells and voids. These structural changes have the potential to lead to physiological disorders. The work can further stimulate interest for the analysis of internal plant tissue structures coupled with other physico-chemical processes or phenomena

  11. Time resolved fluorescence anisotropy of basic dyes bound to poly(methacrylic acid in solution

    Directory of Open Access Journals (Sweden)

    Oliveira Hueder Paulo M. de

    2003-01-01

    Full Text Available Solutions of atactic poly(methacrylic acid, PMAA, with molecular weights in the range of (1.6 to 3.4 x 10(5 g mol-1, and labeled with the fluorescent dyes 9-aminoacridine or Nile blue were studied by photophysical measurements as a function of solvent viscosity and polarity. The conformational behavior of the PMAA chain segments around the fluorescent probe was reported by the change in the rotational diffusion of the dyes. Ethylene glycol swells the polymer chain compared with the more contracted conformation of PMAA in 50% water/ethylene glycol. The change in the rotational relaxation time of the dye bound to PMAA with the decrease of water content in the solvent mixture indicates a progressive expansion of polymer chain to a more open coil form in solution.

  12. Correlation between morphology and magnetic properties of electrochemically produced cobalt powder particles

    Directory of Open Access Journals (Sweden)

    Maksimović Vesna M.

    2015-01-01

    Full Text Available Cobalt 3D powder particles were successfully prepared by the galvanostatic electrodeposition. Electrodeposited cobalt powder were characterized by X-ray diffraction (XRD, scanning electron microscope (SEM, Energy Dispersive Spectroscopy (EDS analysis and SQUID magnetometry. It has been shown that morphology, structure and magnetic properties of cobalt particles are closely associated and can be easily controlled by adjusting process parameters of electrodeposition. Morphology of cobalt powder particles is strongly affected by hydrogen evolution reaction as a parallel reaction to cobalt electrodeposition. Depending on the applied current density, the two types of powder particles were formed: dendrites at lower and spongy-like particles at higher current densities. Morphologies and structures of powder particles are correlated with their magnetic properties, and compared with those of the bulk cobalt. In comparison with the properties of bulk cobalt, the obtained 3D structures exhibited a decreased saturation magnetization (MS, but an enhanced coercivity (HC which is explained by their peculiar morphology. [Projekat Ministarstva nauke Republike Srbije, br. III 45012

  13. The role of poly(methacrylic acid) conformation on dispersion behavior of nano TiO2 powder

    Science.gov (United States)

    Singh, Bimal P.; Nayak, Sasmita; Samal, Samata; Bhattacharjee, Sarama; Besra, Laxmidhar

    2012-02-01

    To exploit the advantages of nanoparticles for various applications, controlling the dispersion and agglomeration is of paramount importance. Agglomeration and dispersion behavior of titanium dioxide (TiO2) nanoparticles was investigated using electrokinetic and surface chemical properties. Nanoparticles are generally stabilized by the adsorption of a dispersant (polyelectrolyte) layer around the particle surface and in this connection ammonium salt of polymethacrylic acid (Darvan C) was used as dispersant to stabilize the suspension. The dosages of polyelectrolyte were optimized to get best dispersion stability by techniques namely particle charge detector (13.75 mg/g) and adsorption (14.57 mg/g). The surface charge of TiO2 particles changed significantly in presence of dispersant Darvan C and isoelectric point (iep) shifted significantly towards lower pH from 5.99 to 3.37. The shift in iep has been quantified in terms of free energy of interaction between the surface sites of TiO2 and the adsorbing dispersant Darvan C. Free energies of adsorption were calculated by electrokinetic data (-9.8 RT unit) and adsorption isotherms (-10.56 RT unit), which corroborated well. The adsorption isotherms are of typical Langmuir type and employed for calculation of free energy. The results indicated that adsorption occurs mainly through electrostatic interactions between the dispersant molecule and the TiO2 surface apart from hydrophobic interactions.

  14. Direct correlations of structural and optical properties of three-dimensional GaN/InGaN core/shell micro-light emitting diodes

    Science.gov (United States)

    Sadat Mohajerani, Matin; Müller, Marcus; Hartmann, Jana; Zhou, Hao; Wehmann, Hergo-H.; Veit, Peter; Bertram, Frank; Christen, Jürgen; Waag, Andreas

    2016-05-01

    Three-dimensional (3D) InGaN/GaN quantum-well (QW) core-shell light emitting diodes (LEDs) are a promising candidate for the future solid state lighting. In this contribution, we study direct correlations of structural and optical properties of the core-shell LEDs using highly spatially-resolved cathodoluminescence spectroscopy (CL) in combination with scanning electron microscopy (SEM) and scanning transmission electron microscopy (STEM). Temperature-dependent resonant photoluminescence (PL) spectroscopy has been performed to understand recombination mechanisms and to estimate the internal quantum efficiency (IQE).

  15. Dose response characteristics of polymethacrylic acid gel (PMAAG) for a polymerization-based dosimeter using NMR.

    Science.gov (United States)

    Iskandar, S M; Elias, S; Jumiah, H; Asri, M T M; Masrianis, A; Ab Rahman, M Z; Taiman, K; Abdul Rashid, M Y

    2004-05-01

    The radiation-response characteristics of polymetharylic acid gel dosimeter prepared with different concentrations of monomer and cross-linker is described in these studies. The dosimeters were prepared under the hypoxic condition in a glove box and were then irradiated with gamma-rays produced by Co-60 radionuclide that was generated at 1.25MeV energy. The irradiation took place at different doses ranged from 0Gy to 19Gy. Due to the radiation activities, chain-reaction polymerisation processes had taken place in the formation of polymethacrylic acid (PMAA) gel, which cause the dose response mechanism increased in the NMR relaxation rates of protons. It has been observed that for higher concentration of monomer and cross-linker, the polymerization rate was increased.

  16. Resonance light scattering technique for the determination of proteins with polymethacrylic acid (PMAA)

    Science.gov (United States)

    Chen, Yanhua; Gao, Dejiang; Tian, Yuan; Ai, Peng; Zhang, Hanqi; Yu, Aimin

    2007-07-01

    As a resonance light scattering (RLS) probe, the polyelectrolyte polymethacrylic acid (PMAA) was applied in this assay. The bovine serum albumin (BSA) and human serum albumin (HSA) were determined by the electrostatic interaction of PMAA and proteins. At pH 3.8 Na 2HPO 4-citric acid buffer solution, the RLS intensities of PMAA-BSA (HSA) system were greatly enhanced. The characteristic peaks were appeared at the wavelength 320, 546 and 594 nm. The optimization conditions of the reaction were also examined and selected. Under the selected conditions, the RLS intensities were proportional to the protein concentrations in the range of (0.0200-2.00) × 10 -6 mol/L for BSA and (0.0200-2.40) × 10 -6 mol/L for HSA. The influences of some foreign substances were also examined. The synthetic samples containing proteins and some real samples were analyzed and the results obtained were satisfactory.

  17. Effect of molecular aggregation on the photo-induced anisotropy in amorphous polymethacrylate bearing an aminonitroazobenzene moiety

    CERN Document Server

    Kim, B J; Choi, D H

    2001-01-01

    We investigated H-type molecular aggregation in a simply spin-coated amorphous homopolymer film of polymethacrylate containing push-pull azobenzene moieties. It was found that the aggregate formation was strongly influenced by thermal treatment and that the aggregate created in the polymer film could be easily disrupted by irradiation of a linearly polarized light. In the first writing cycle of aggregated polymer film, photo-induced birefringence showed a steep increase to the highest value followed by a gradual decrease to the certain asymptotic value under longer irradiation of linearly polarized light. This unique behavior could be attributed to the cooperative motion and the disruption of the aggregated molecules under continuous irradiation of light.

  18. Effect of molecular aggregation on the photo-induced anisotropy in amorphous polymethacrylate bearing an aminonitroazobenzene moiety

    International Nuclear Information System (INIS)

    Kim, Beom Jun; Park, Soo Young; Choi, Dong Hoon

    2001-01-01

    We investigated H-type molecular aggregation in a simply spin-coated amorphous homopolymer film of polymethacrylate containing push-pull azobenzene moieties. It was found that the aggregate formation was strongly influenced by thermal treatment and that the aggregate created in the polymer film could be easily disrupted by irradiation of a linearly polarized light. In the first writing cycle of aggregated polymer film, photo-induced birefringence showed a steep increase to the highest value followed by a gradual decrease to the certain asymptotic value under longer irradiation of linearly polarized light. This unique behavior could be attributed to the cooperative motion and the disruption of the aggregated molecules under continuous irradiation of light

  19. Correlation Structures of Correlated Binomial Models and Implied Default Distribution

    OpenAIRE

    S. Mori; K. Kitsukawa; M. Hisakado

    2006-01-01

    We show how to analyze and interpret the correlation structures, the conditional expectation values and correlation coefficients of exchangeable Bernoulli random variables. We study implied default distributions for the iTraxx-CJ tranches and some popular probabilistic models, including the Gaussian copula model, Beta binomial distribution model and long-range Ising model. We interpret the differences in their profiles in terms of the correlation structures. The implied default distribution h...

  20. Thermal properties of UO2 from density functional theory: role of strong correlations

    International Nuclear Information System (INIS)

    Panigrahi, Puspamitra; Kaur Gurpreet; Valsakumar, M.C.

    2011-01-01

    We report a study of ground state magnetic structure of Uranium-dioxide (UO 2 ) using ab initio calculations employing PAW pseudopotentials and Dudarev's version of GGA+U formalism as implemented in VASP to take into account the strong on-site Coulomb correlation among the localized Uranium-5f electrons. By choosing the value of the Hubbard parameter U eff to be 4.0 eV, we have confirmed the experimental observation that the ground state of UO 2 is an insulator with an anti-ferromagnetic (AFM) ordering. We study systematically the ground state structural, electronic, and magnetic properties of UO 2 and focus on the structure sensitive thermal properties such as specific heat, thermal expansion and comment on the calculation of thermal conductivity. (author)

  1. Investigating correlation between legal and physical property: possibilities and constraints

    Science.gov (United States)

    Dimopoulou, E.; Kitsakis, D.; Tsiliakou, E.

    2015-06-01

    Contemporary urban environment is characterized by complexity and mixed use of space, in which overlapping land parcels and different RRRs (Rights, Restrictions and Responsibilities) are frequent phenomena. Internationally, real property legislation either focuses on surface property or has introduced individual 3D real property units. The former approach merely accommodates issues related to subdivision, expropriation and transactions on part of the real property above or below surface, while the latter provides for defining and registering 3D real property units. National laws require two-dimensional real property descriptions and only a limited number of jurisdictions provide for threedimensional data presentation and recording. International awareness on 3D Cadastre may be apparent through the proposals for transition of existing cadastral systems to 3D along with legal amendments improving national 3D Cadastre legislation. Concurrently the use of appropriate data sources and the correct depiction of 3D property units' boundaries and spatial relationships need to be addressed. Spatial relations and constraints amongst real world objects could be modeled geometrically and topologically utilizing numerous modeling tools, e.g. CityGML, BIM and further sophisticated 3D software or by adapting international standards, e.g. LADM. A direct correlation between legal and physical property should be based on consistent geometry between physical and legal space, improving the accuracy that legal spaces' volumes or locations are defined. To address these issues, this paper investigates correlation possibilities and constraints between legal and physical space of typical 3D property cases. These cases comprise buildings or their interior spaces with mixed use, as well as complex structures described by explicit facade patterns, generated by procedural or by BIM ready 3D models. The 3D models presented are evaluated, regarding compliancy to physical or legal reality.

  2. The structural heterogeneity and optical properties in chalcogenide glass films

    International Nuclear Information System (INIS)

    Shurgalin, Max; Fuflyigin, Vladimir N; Anderson, Emilia G

    2005-01-01

    The microscopic structure and optical properties of glassy films prepared by vapour phase deposition process from the germanium-arsenic-selenium family of chalcogenide glasses have been studied. A number of different molecular clusters or domains that can exist in the glass structure are found to play a significant role in determining the absorption characteristics and refractive index of the glass films. Modifications of the glass structure can be described by a variation of relative concentrations of the clusters and can be effected by modifications of film chemical composition and deposition conditions. Changes in absorption spectra are directly correlated with variation in relative concentrations of the structural fragments with different electronic bandgap properties. Experimental results suggest structural heterogeneity and support validity of the cluster structural model for the chalcogenide glasses

  3. Nuclear correlations and structure functions

    International Nuclear Information System (INIS)

    Hu Guoju; Irvine, J.M.

    1989-01-01

    It is argued that the search for a mass number dependence of the nuclear structure function per nucleon is profitably directed to the region of Bjorken scaling variable x > 1. We show that in the convolution model of the nuclear structure function the nuclear momentum distribution and energy spectrum generated by cluster expansion techniques, here realised in the correlated basis function method, invoking tensor correlations and short-range density-dependent repulsions adequately describes the structure function for 12 C in the region x > 1. The results of structure functions for a number of light-, medium- and heavy-mass nuclei are presented. (author)

  4. A new DRAM-type memory devices based on polymethacrylate containing pendant 2-methylbenzothiazole

    International Nuclear Information System (INIS)

    Wang Dong; Li Hua; Li Najun; Zhao Ying; Zhou Qianhao; Xu Qingfeng; Lu Jianmei; Wang Lihua

    2012-01-01

    Graphical abstract: The devices fabricated with 75 nm and 45 nm thick pBVMA films were both found to exhibit DRAM type memory behaviors, which may indicate that the Al nanoparticles had no penetration into the thin film during the vacuum-deposition process. Highlights: ► The side-functional moieties of pBVMA regularly arranged in film state. ► The device exhibits volatile memory behavior with an ON/OFF current ratio up to 10 5 . ► The film thickness has nothing to do with the device's memory behavior. ► Physical theoretical models and molecular simulation supported the memory mechanism. - Abstract: A polymethacrylate containing pendant 2-methylbenzothiazole (pBVMA) with good thermal stability was synthesized by free radical polymerization. The devices based on pBVMA possess a sandwich structure comprising bottom indium-tin oxide (ITO) electrode and top Al electrode. The as-fabricated device exhibits the dynamic random access memory (DRAM) behavior with an ON/OFF current ratio up to 10 5 and can endure 10 8 read cycles under −1 V pulse voltage. The effect of the film thickness on the device performance was investigated and the devices fabricated with 75 nm and 45 nm thick pBVMA films were both found to exhibit DRAM type memory behaviors, which may indicate that the Al nanoparticles had no penetration into the thin film during the vacuum-deposition process. The molecular simulation and physical theoretical models were analyzed and the mechanism of the DRAM performance may be attributed to the weak electron withdrawing ability of the molecule.

  5. Hybrid molecularly imprinted poly(methacrylic acid-TRIM)-silica chemically modified with (3-glycidyloxypropyl)trimethoxysilane for the extraction of folic acid in aqueous medium

    Energy Technology Data Exchange (ETDEWEB)

    Midori de Oliveira, Fernanda; Gava Segatelli, Mariana [Departamento de Química, Universidade Estadual de Londrina, Rod. Celso Garcia Cid, PR 445 Km 380, Campus Universitário, Londrina, PR CEP 86051-990 (Brazil); Tarley, César Ricardo Teixeira, E-mail: ctarleyquim@yahoo.com.br [Departamento de Química, Universidade Estadual de Londrina, Rod. Celso Garcia Cid, PR 445 Km 380, Campus Universitário, Londrina, PR CEP 86051-990 (Brazil); Instituto Nacional de Ciência e Tecnologia (INCT) de Bioanalítica, Universidade Estadual de Campinas (UNICAMP), Instituto de Química, Departamento de Química Analítica, Cidade Universitária Zeferino Vaz s/n, CEP 13083-970 Campinas, SP (Brazil)

    2016-02-01

    In the present study a hybrid molecularly imprinted poly(methacrylic acid-trimethylolpropane trimethacrylate)-silica (MIP) was synthesized and modified with (3-glycidyloxypropyl)trimethoxysilane (GPTMS) with posterior opening of epoxy ring to provide hydrophilic properties of material in the extraction of folic acid from aqueous medium. The chemical and structural aggregates of hybrid material were characterized by means of Fourier Transform Infrared (FT-IR), Transmission Electron Microscopy (TEM), Scanning Electron Microscopy (SEM), Thermogravimetric analysis (TGA) and textural data. Selectivity data of MIP were compared to non-imprinted polymer (NIP) through competitive sorption studies in the presence of caffeine, paracetamol or 4-aminobenzamide yielding relative selectivity coefficients (k′) higher than one unit, thus confirming the selective character of MIP even in the presence of structurally smaller compounds than the folic acid. The lower hydrophobic sorption by bovine serum albumin (BSA) in the MIP as compared to unmodified MIP proves the hydrophilicity of polymer surface by using GPTMS with opening ring. Under acid medium (pH 1.5) the sorption of folic acid onto MIP from batch experiments was higher than the one achieved for NIP. Equilibrium sorption of folic acid was reached at 120 min for MIP, NIP and MIP without GPTMS and kinetic sorption data were well described by pseudo-second-order, Elovich and intraparticle diffusion models. Thus, these results indicate the existence of different binding energy sites in the polymers and a complex mechanism consisting of both surface sorption and intraparticle transport of folic acid within the pores of polymers. - Highlights: • The molecularly imprinted hybrid polymer showed high adsorption capacity for folic acid. • The molecularly imprinted hybrid polymer showed high selectivity for folic acid. • The molecularly imprinted hybrid polymer modified with GPTMS excludes higher amount of BSA.

  6. Correlations between structure and optoelectronic properties of conjugated polymers

    International Nuclear Information System (INIS)

    Sims, Marc

    2002-01-01

    An understanding of the fundamental processes that govern the electro-optical properties of conjugated polymers is essential for the improvement of polymer light-emitting diodes (PLEDs). The majority of the work in this thesis comprises a study on a group of sterically congested poly(para-phenylenevinylene)s (PPVs). It deals initially with the discovery and development of a highly ordered crystalline phase of a chloro-derived n-butyl analogue. A thorough structural characterisation of this phase is then made from the results of X-ray Diffraction, FT-IR and Raman scattering spectroscopies. The effective conjugation length of the chains that comprise the crystalline sample is longer than that found in two relatively disordered films, one that was prepared by spin-coating and the other by drop-casting. The spin-coated film was found to exhibit a higher photoluminescence quantum efficiency (PLQE) value than the drop-cast film, which has been attributed to the presence of lower density of aggregate states in the former. The PLQE of the crystalline sample is considerably lower than that of both of the films and this is ascribed to the rapid migration of excitons to defect sites e.g. grain boundaries. PLE measurements for all the samples strongly suggest that singlet exciton quenching is intimately related to energy migration processes. Through the study of a novel, reversible, light-induced photoluminescence quenching effect, it was concluded that photogenerated polaronic species can be trapped sufficiently deeply that they can stabilise for periods in excess of hours at low temperatures. Furthermore, it is demonstrated that the photogenerated polaronic species are less stable in the crystalline sample, yet most stable in the most disordered spin-cast film. It is shown by excitation into the tail states of the crystalline sample that the first vibronic feature in the quasi-resonantly excited PL spectrum undergoes gain. This phenomenon is not observed in the more

  7. Protective properties of radiation-modified polyethylene

    Energy Technology Data Exchange (ETDEWEB)

    Surnina, N.N.; Saltykova, L.A.; Strochkova, E.M.; Tatarenko, O.F.

    1986-09-01

    A study was made of the mass transfer of corrosive liquids and gases through polyethylene films modified by radiation surface grafting. Studies were performed on an unstabilized type A film with graft adhesion-active layer based on polymethacrylic acid. The protective properties of the polymer coating in corrosive fluids with low vapor tension were estimated by impedance measurements. Steel specimens with a protective coating of radiation-modified polyethylene film were exposed to 10% sulfuric acid at room temperature. The results indicated that the acid did not penetrate through to the metal surface. The films retain their protective properties and protect the metal from the acid. Radiation modification significantly improves the adhesion of polyethylene to metals without reducing physical and mechanical properties of the polymers. 50 references, 1 figure.

  8. Structure-Property Relationships and the Mixed Network Former Effect in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, Marcel; Mauro, John C.

    compositions by substituting Al2O3 for SiO2. We also investigate the various roles of sodium in the glasses including charge compensation of tetrahedral aluminum and boron atoms and formation of non-bridging oxygen. We find that mechanical properties (density, elastic moduli, and hardness), glass transition......Boroaluminosilicate glasses are important materials for various applications, e.g., liquid crystal display substrates, glass fibers for reinforcement, and thermal shock-resistant glass containers. The complicated structural speciation in these glasses leads to a mixed network former effect yielding...... nonlinear variation in many macroscopic properties. It is therefore crucial to investigate and understand structure-property correlations in boroaluminosilicate glasses. Here we study the structure-property relationships of a range of sodium boroaluminosilicate glasses from peralkaline to peraluminous...

  9. Quantum Correlation Properties in Composite Parity-Conserved Matrix Product States

    Science.gov (United States)

    Zhu, Jing-Min

    2016-09-01

    We give a new thought for constructing long-range quantum correlation in quantum many-body systems. Our proposed composite parity-conserved matrix product state has long-range quantum correlation only for two spin blocks where their spin-block length larger than 1 compared to any subsystem only having short-range quantum correlation, and we investigate quantum correlation properties of two spin blocks varying with environment parameter and spacing spin number. We also find that the geometry quantum discords of two nearest-neighbor spin blocks and two next-nearest-neighbor spin blocks become smaller and for other conditions the geometry quantum discord becomes larger than that in any subcomponent, i.e., the increase or the production of the long-range quantum correlation is at the cost of reducing the short-range quantum correlation compared to the corresponding classical correlation and total correlation having no any characteristic of regulation. For nearest-neighbor and next-nearest-neighbor all the correlations take their maximal values at the same points, while for other conditions no whether for spacing same spin number or for different spacing spin numbers all the correlations taking their maximal values are respectively at different points which are very close. We believe that our work is helpful to comprehensively and deeply understand the organization and structure of quantum correlation especially for long-range quantum correlation of quantum many-body systems; and further helpful for the classification, the depiction and the measure of quantum correlation of quantum many-body systems.

  10. Close correlation between the reaction mechanism and inner structure of loosely halo-nuclei

    International Nuclear Information System (INIS)

    Liu Jianye; Tianshui Normal Univ., Tianshui; National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou; Guo Wenjun; Ren Zhongzhou; National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou; Xing Yongzhong; National Laboratory of Heavy Ion Accelerator of Lanzhou, Lanzhou

    2006-01-01

    It was based on the comparisons of the variance properties of fragment multiplicities FM's and nuclear stoppings R's for the neutron-halo colliding system with those of FZ's and R's for the proton-halo colliding system with the increases of beam energy in more detail, the closely correlations between the reaction mechanism and the inner structures of halo-nuclei is found. From above comparisons it is found that the variance properties of fragment multiplicities and nuclear stopping with the increases of beam energy are quite different for the neutron-halo and proton halo colliding systems, such as the effects of loosely bound neutron-halo structure on the fragment multiplicities and nuclear stopping are obviously larger than those for the proton-halo colliding system. This is due to that the structures of halo-neutron nucleus 11 Li is more loosely than that of the proton-halo nucleus 23 Al. In this case, the fragment multiplicity and nuclear stopping of halo nuclei may be used as a possible probe for studying the reaction mechanism and the correlation between the reaction mechanism and the inner structure of halo-nuclei. (authors)

  11. Structure and Magnetic Properties of Rare Earth Doped Transparent Alumina

    Science.gov (United States)

    Limmer, Krista; Neupane, Mahesh; Chantawansri, Tanya

    Recent experimental studies of rare earth (RE) doped alumina suggest that the RE induced novel phase-dependent structural and magnetic properties. Motivated by these efforts, the effects of RE doping of alpha and theta alumina on the local structure, magnetic properties, and phase stability have been examined in this first principles study. Although a direct correlation between the magnetic field dependent materials properties observed experimentally and calculated from first principles is not feasible because of the applied field and the scale, the internal magnetic properties and other properties of the doped materials are evaluated. The RE dopants are shown to increase the substitutional site volume as well as increasingly distort the site structure as a function of ionic radii. Doping both the alpha (stable) and theta (metastable) phases enhanced the relative stability of the theta phase. The energetic doping cost and internal magnetic moment were shown to be a function of the electronic configuration of the RE-dopant, with magnetic moment directly proportional to the number of unpaired electrons and doping cost being inversely related.

  12. Microstructural evolution and structure property correlation in Zr-1Nb and Zr-1Nb-1Sn-0.1Fe alloys

    International Nuclear Information System (INIS)

    Neogy, S.; Srivastava, D.; Chakravartty, J.K.; Dey, G.K.

    2005-01-01

    This study summarizes the evolution of microstructure and precipitation behavior in binary Zr-1Nb and quaternary Zr-1Nb-1Sn-0.1Fe alloys after different thermo mechanical processing. The processed microstructure and morphology of constituent phases and precipitates have been studied in detail using transmission electron microscopy (TEM). Microstructural studies have revealed the shape, size, size distribution and the nature of precipitate phases. Martensite formation and its tempering behavior have been studied in detail in both the alloys. Recrystallization studies on these alloys have been carried out with a view to understand the recrystallization mechanism. In case of the binary alloy the second phase recipitates were of the β type having composition varying from β I (20 wt% Nb) to β II (85 wt% Nb) depending on the heat treatment temperature and time. The second phase precipitates in the quaternary alloy were intermetallic Zr-Nb-Fe type and also β type rich in Zr. The orientation relationship existing between the precipitating phases and the a matrix were established in case of both the alloys. High resolution electron microscopy (HREM) of the martensitic microstructure and the recrystallized microstructure has revealed the internal structure and the interface structure of the martensite and the precipitating phases respectively. Structure-property correlation studies have been carried out on the heat-treated samples to evaluate the effect of the thermo mechanical processing on the microstructures and hence mechanical properties. (author)

  13. Structural Dependence of Physical Properties in Sodium Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, Marcel; Mauro, John C.

    Boroaluminosilicate glasses have found applications in many fields. The extent and nature of the mixing of network formers like SiO2, B2O3, and Al2O3 play an important role in controlling the macroscopic properties. To understand the structure-property correlations in these glasses, we study...... a series of sodium boroaluminosilicate glasses with various [Al2O3]/[SiO2] ratios to access different regimes of sodium behavior. We determine dynamic properties, elastic moduli, and hardness of these glasses. The results reveal an existence of local minimum for density, fragility index, Young’s and shear...

  14. Correlation analysis of protein quality characteristics with gluten-free bread properties.

    Science.gov (United States)

    Horstmann, S W; Foschia, M; Arendt, E K

    2017-07-19

    The interest in gluten-free cereal products has increased significantly over the last number of years and there is still a high demand for high quality products. This study aims to establish possible connections between protein properties and dough and bread quality which could advance the knowledge for gluten-free product development. The objective of the present study was to correlate protein properties with bread characteristics. Therefore, a wide range of tests (solubility, emulsifying, foaming, water hydration properties) was performed to characterize a range of food proteins (potato, pea, carob, lupin and soy). Furthermore, the performance of these proteins in a dough matrix (pasting, rheology) and bread formulation (volume, structure, and texture) was analysed. Statistical analysis showed significant (p bread characteristics. The addition of the proteins to the gluten-free bread formulation affected pasting rheological and bread characteristics such as crumb density, crumb hardness and specific volume. The addition of potato and soy protein resulted in the lowest volume with a dense crumb structure and a low consumer acceptance score. However, lupin, pea and carob containing gluten-free breads had a higher specific volume and softer and less dense crumb structure. The protein solubility (r, 0.89; p bread quality.

  15. Structural, compositional, and sensorial properties of United States commercial ice cream products.

    Science.gov (United States)

    Warren, Maya M; Hartel, Richard W

    2014-10-01

    Commercial vanilla ice cream products from the United States (full fat, low fat, and nonfat) were analyzed for their structural, behavioral (i.e., melt rate and drip-through), compositional, and sensorial attributes. Mean size distributions of ice crystals and air cells, drip-through rates, percent partially coalesced fat, percent overrun and total fat, and density were determined. A trained panel carried out sensory analyses in order to determine correlations between ice cream microstructure attributes and sensory properties using a Spectrum(TM) descriptive analysis. Analyses included melt rate, breakdown, size of ice particulates (iciness), denseness, greasiness, and overall creaminess. To determine relationships and interactions, principle component analysis and multivariate pairwise correlation were performed within and between the instrumental and sensorial data. Greasiness and creaminess negatively correlated with drip-through rate and creaminess correlated with percent total fat and percent fat destabilization. Percent fat did not determine the melt rate on a sensorial level. However, drip-through rate at ambient temperatures was predicted by total fat content of the samples. Based on sensory analysis, high-fat products were noted to be creamier than low and nonfat products. Iciness did not correlate with mean ice crystal size and drip-through rate did not predict sensory melt rate. Furthermore, on a sensorial level, greasiness positively correlated with total percent fat destabilization and mean air cell size positively correlated with denseness. These results indicate that commercial ice cream products vary widely in composition, structure, behavior, and sensory properties. There is a wide range of commercial ice creams in the United States market, ranging from full fat to nonfat. In this research we showed that these ice creams vary greatly in their microstructures, behaviors (the melt/drip-though, collapse, and/or stand up properties of ice cream

  16. Correlation properties of surface and percolation transfer of electrons

    International Nuclear Information System (INIS)

    Bakunin, O.G.

    2002-01-01

    In this work was received equation, connecting correlatively properties of surface with electrons distribution function. Usually for equilibrium is necessary a large number of collisions. Collisions are 'destroying' correlations. In case rare collisions large importance have correlations and 'memory' effects. Non-Markov's character of emitting particles by surface lead to strongly nonequilibrium condition of 'gas'. Here kinetic equation of diffusive form does not apply. Classical kinetic equation are described only conditions near to equilibrium. This work offers to use ideas anomal diffusion in phase-space. The correlation properties of surface describe by correlations of velocities of emitting electrons: B(t). We offer to use functional equation for probability collision instead of kinetic equation: ∫ 0 ν 0 W noncoll F(ν) dv = 1 - B(t). This functional allow to consider 'memory' effects. It is important for consideration of electrons and clusters near surfaces. Distribution function become direct connected with correlations. In classical Kubo-Mory theory of transfer is necessary to get nondivergences integral: D ∝ ∫ 0 ∞ B(t). In considering case we can use even 'power function'. It was used 'slow' correlation function as Kohlraush in calculations. The information about kinetics and correlations properties are containing in one functional equation. It was received solution of this equation in form Levy function: F(ν) ∝ 1/ν α exp(-1/ν). The solution of this form can not be get with help asymptotic methods of kinetic theory. Asymptotics of solution have scale-invariant character F(V) ∝ 1/V α . This indicate on fractal properties phase-space. (author)

  17. New Polymeric Materials Expected to Have Superior Properties for Space-Based Use.

    Science.gov (United States)

    1985-07-01

    Polymethacrylic esters Polvacrylic esters GB3 +CH 2-CH1 +CH 2-C4 COOR COOR Pa lyacrylamide Polymethacrylamide +CH -CH+ CH CONH 2 JCH 2-C4 Polyvinyl chloride...fl.. tetracarboxylic acid dianhydride or with pyromellitic dianhydride. These polymers have shown excellent thermal and radiolytic stability...than the crosslinked phthalocyanines. They can be dissolved in sulfuric acid and sublimed into thin films. 2 2 ,2 3 No mechanical properties have been

  18. Correlations between elastic moduli and properties in bulk metallic glasses

    International Nuclear Information System (INIS)

    Wang Weihua

    2006-01-01

    A survey of the elastic, mechanical, fragility, and thermodynamic properties of bulk metallic glasses (BMGs) and glass-forming liquids is presented. It is found that the elastic moduli of BMGs have correlations with the glass transition temperature, melting temperature, mechanical properties, and even liquid fragility. On the other hand, the elastic constants of available BMGs show a rough correlation with a weighted average of the elastic constants for the constituent elements. Although the theoretical and physical reasons for the correlations are to be clarified, these correlations could assist in understanding the long-standing issues of glass formation and the nature of glass and simulate the work of theorists. Based on the correlation, we show that the elastic moduli can assist in selecting alloying components for controlling the elastic properties and glass-forming ability of the BMGs and thus can guide BMG design. As case study, we report the formation of the families of rare-earth-based BMGs with controllable properties

  19. Ionic structures and transport properties of hot dense W and U plasmas

    Science.gov (United States)

    Hou, Yong; Yuan, Jianmin

    2016-10-01

    We have combined the average-atom model with the hyper-netted chain approximation (AAHNC) to describe the electronic and ionic structure of uranium and tungsten in the hot dense matter regime. When the electronic structure is described within the average-atom model, the effects of others ions on the electronic structure are considered by the correlation functions. And the ionic structure is calculated though using the hyper-netted chain (HNC) approximation. The ion-ion pair potential is calculated using the modified Gordon-Kim model based on the electronic density distribution in the temperature-depended density functional theory. And electronic and ionic structures are determined self-consistently. On the basis of the ion-ion pair potential, we perform the classical (CMD) and Langevin (LMD) molecular dynamics to simulate the ionic transport properties, such as ionic self-diffusion and shear viscosity coefficients, through the ionic velocity correlation functions. Due that the free electrons become more and more with increasing the plasma temperature, the influence of the electron-ion collisions on the transport properties become more and more important.

  20. Electronic structure properties of UO2 as a Mott insulator

    Science.gov (United States)

    Sheykhi, Samira; Payami, Mahmoud

    2018-06-01

    In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

  1. Influence of structures of polymer backbones on cooperative photoreorientation behavior of p-cyanoazobenzene side chains

    DEFF Research Database (Denmark)

    Han, Mina; Kidowaki, Masatoshi; Ichimura, Kunihiro

    2001-01-01

    Photoinduced orientational behavior of a polymethacrylate (CN6) and a polyester (p6a12) with p-cyanoazobenzene side chains was studied to reveal the structural effect of the liquid crystalline polymer backbones. Irradiation with linearly polarized W light resulted in the reorientation of the azob...

  2. Design, synthesis, and characterization of new phosphazene related materials, and study the structure property correlations

    Science.gov (United States)

    Tian, Zhicheng

    polymers contained 19--29 mol% of di-branched hexafluoropropoxy groups or 4mol% of tri-branched tert-perfluorobutoxy groups, which serve as regio-irregularities to reduce the macromolecular microcrystallinity. The structure--property correlations of the polymers were then analyzed and interpreted by several techniques: specifically by the thermal behavior by DSC and TGA methods, the crystallinity by wide-angle X-ray diffraction, and the surface hydrophobicity/oleophobicity by contact angle measurements. (Abstract shortened by UMI.). Chapter 7 is an outline of the exploratory synthesis of a new series of phosphazene model cyclic trimers and single- and mixed- substituent high polymers containing cyclic aliphatic rings, --CnH2n-1 (where n = 4--8). The cylco-aliphatic side group containing phosphazenes expand the structural and property boundaries of phosphazene chemistry, and suggest additional approaches for studying slow macromolecular substitution reactions and substituent exchange reactions.

  3. Natural lycopene from Blakeslea trispora: all-trans lycopene thermochemical and structural properties

    International Nuclear Information System (INIS)

    Estrella, A.; Lopez-Ortiz, J.F.; Cabri, W.; Rodriguez-Otero, C.; Fraile, N.; Erbez, A.J.; Espartero, J.L.; Carmona-Cuenca, I.; Chaves, E.; Munoz-Ruiz, A.

    2004-01-01

    Structural and thermal properties of all-trans lycopene are described in the present paper. Different crystalline lycopene samples obtained from fermentation process and recrystallized lycopene were analyzed. Structural properties (NMR, mass spectrometry and powder X-ray diffraction) of lycopene were clarified with recent techniques. High purity sample analysis by differential scanning calorimetry was used to study thermal behavior of pure lycopene and with traces of isomers. But also this was correlated with HPLC method for determine lycopene purity and isomers in low proportion

  4. First-principles study of the structural and electronic properties of III-phosphides

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, Isfahan 84156 (Iran, Islamic Republic of)

    2008-05-01

    We use density functional theory and different forms of the exchange-correlation approximation to calculate the structural and electronic properties of tetrahedrally coordinated III-phosphide semiconductors. The computed results for structural properties using generalized gradient approximation (GGA) agree well with the experimental data. For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko has been applied. As anticipated, boron phosphide was found to be the hardest compound due to the strong B-P covalent bonding.

  5. Natural lycopene from Blakeslea trispora: all-trans lycopene thermochemical and structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Estrella, A.; Lopez-Ortiz, J.F.; Cabri, W.; Rodriguez-Otero, C.; Fraile, N.; Erbez, A.J.; Espartero, J.L.; Carmona-Cuenca, I.; Chaves, E.; Munoz-Ruiz, A

    2004-07-09

    Structural and thermal properties of all-trans lycopene are described in the present paper. Different crystalline lycopene samples obtained from fermentation process and recrystallized lycopene were analyzed. Structural properties (NMR, mass spectrometry and powder X-ray diffraction) of lycopene were clarified with recent techniques. High purity sample analysis by differential scanning calorimetry was used to study thermal behavior of pure lycopene and with traces of isomers. But also this was correlated with HPLC method for determine lycopene purity and isomers in low proportion.

  6. Compressibility behaviour of remoulded, fine-grained soils and correlation with index properties

    OpenAIRE

    Sridharan, A; Nagaraj, HB

    2000-01-01

    Correlating engineering properties with index properties has assumed greater significance in the recent past in the field of geotechnical engineering. Although attempts have been made in the past to correlate compressibility with various index properties individually, all the properties affecting compressibility behaviour have not been considered together in any single study to examine which index property of the soil correlates best with compressibility behaviour, especially within a set of ...

  7. Polymethacrylate-based monoliths as stationary phases for separation of biopolymers and immobilization of enzymes.

    Science.gov (United States)

    Martinović, Tamara; Josić, Djuro

    2017-11-01

    The experiences in the production and application of polymethacrylate-based monolithic supports, since their development almost thirty years ago, are presented. The main driving force for the development of new chromatographic supports was the necessity for the isolation and separation of physiologically active biopolymers and their use for therapeutic purposes. For this sake, a development of a method for fast separation, preventing denaturation and preserving their biological activity was necessary. Development of polysaccharide-based supports, followed by the introduction of polymer-based chromatographic media, is shortly described. This development was followed by the advances in monolithic media that are now used for both large- and small-scale separation of biopolymers and nanoparticles. Finally, a short overview is given about the applications of monoliths for sample displacement chromatography, resulting in isolation of physiologically active biomolecules, such as proteins, protein complexes, and nucleic acid, as well as high-throughput sample preparation for proteomic investigations. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Measurement and correlation of critical properties for binary mixtures and ternary mixtures containing gasoline additives

    International Nuclear Information System (INIS)

    Wang, Lipu; Han, Kewei; Xia, Shuqian; Ma, Peisheng; Yan, Fangyou

    2014-01-01

    Highlights: • A high-pressure view cell was used to measure the critical properties of mixtures. • Three binary mixtures’ and three ternary mixtures’ critical properties were reported. • The experimental data of each system covered the whole mole fraction range. • The critical properties of the ternary mixtures were predicted with the PR–WS model. • Empirical equations were used to correlate the experimental results. - Abstract: The critical properties of three binary mixtures and three ternary mixtures containing gasoline additives (including methanol + 1-propanol, heptane + ethanol, heptane + 1-propanol, methanol + 1-propanol + heptane, methanol + 1-propanol + methyl tert-butyl ether (MTBE), and ethanol + heptane + MTBE) were determined by a high-pressure cell. All the critical lines of binary mixtures belong to the type I described by Scott and van Konynenburg. The system of methanol + 1-propanol showed little non-ideal behavior due to their similar molecular structures. The heptane + ethanol and heptane + 1-propanol systems showed visible non-ideal behavior for their great differences in molecular structure. The Peng–Robinson equation of state combined with the Wong–Sandler mixing rule (PR–WS) was applied to correlate the critical properties of binary mixtures. The critical points of the three ternary mixtures were predicted by the PR–WS model with the binary interaction parameters using the procedure proposed by Heidemann and Khalil. The predicted critical temperatures were in good agreement with the experimental values, while the predicted critical pressures differed from the measured values. The experimental values of binary mixtures were fitted well with the Redlich–Kister equation. The critical properties of ternary mixtures were correlated with the Cibulka’s equation, and the critical surfaces were plotted using the Cibulka’s equations

  9. Structural, vibrational, elastic and topological properties of PaN under pressure

    DEFF Research Database (Denmark)

    Modak, P.; K. Verma, Ashok; Svane, A.

    2013-01-01

    Electronic, structural, vibrational and elastic properties of PaN have been studied both at ambient and high pressures, using first principles methods with several commonly used parameterizations of the exchange-correlation energy. The generalized gradient approximation (GGA) reproduces the groun...

  10. Synthesis and optical properties of azo -dye-attached novel second-order NLO polymers with high thermal stability

    Science.gov (United States)

    Ushiwata, Takami; Okamoto, Etsuya; Komatsu, Kyoji; Kaino, Toshikuni

    2001-06-01

    Novel second order nonlinear optical (NLO) polymethacrylate or polyacrylate polymers with high glass transition temperatures containing an azo dye attached as side-chain have been prepared using a new approach from polymethacrylic acid or polyacrylic acid as starting materials. Glass transition temperatures of 150 approximately 170 degree Celsius were obtained for Disperse red 1 dye attached polymethacrylic acid. These are attributed to the hydrogen bonding between the residual carboxyl groups in the starting polymers. Poled films by corona poling exhibited large NLO susceptibilities, (chi) (2)33 up to 53 pm/V at a wavelength of 1.3 micrometer. Due to the high glass transition temperatures of the polymers, long-term stability of the optical nonlinearity at 100 degrees Celsius was observed for 200 hrs or more. However residual carboxyl groups caused absorbance decrease mainly by hydrolysis of the ester bonds of the polymers investigated by UV-Vis absorption measurement. The stability of induced polar order of the NLO polymer was enhanced by using aminoalkyl chromophore and imidizing it thermally to introduce imide structure into the polymer main-chain. This imidized polymer exhibited (chi) (2)33 of 45 pm/V at a wavelength of 1.3 micrometer and maintained about 90% of the initial value after 230 hrs or more at 100 degrees Celsius.

  11. Solution processable semiconductor thin films: Correlation between morphological, structural, optical and charge transport properties

    Science.gov (United States)

    Isik, Dilek

    This Ph.D. thesis is a result of multidisciplinary research bringing together fundamental concepts in thin film engineering, materials science, materials processing and characterization, electrochemistry, microfabrication, and device physics. Experiments were conducted by tackling scientific problems in the field of thin films and interfaces, with the aim to correlate the morphology, crystalline structure, electronic structure of thin films with the functional properties of the films and the performances of electronic devices based thereon. Furthermore, novel strategies based on interfacial phenomena at electrolyte/thin film interfaces were explored and exploited to control the electrical conductivity of the thin films. Three main chemical systems were the object of the studies performed during this Ph.D., two types of organic semiconductors (azomethine-based oligomers and polymers and soluble pentacene derivatives) and one metal oxide semiconductor (tungsten trioxide, WO3). To explore the morphological properties of the thin films, atomic force microscopy was employed. The morphological properties were further investigated by hyperspectral fluorescence microscopy and tentatively correlated to the charge transport properties of the films. X-ray diffraction (Grazing incidence XRD, GIXRD) was used to investigate the crystallinity of the film and the effect of the heat treatment on such crystallinity, as well as to understand the molecular arrangement of the organic molecules in the thin film. The charge transport properties of the films were evaluated in thin film transistor configuration. For electrolyte gated thin film transistors, time dependent transient measurements were conducted, in parallel to more conventional transistor characterizations, to explore the specific effects played on the gating by the anion and cation constituting the electrolyte. The capacitances of the electrical double layers at the electrolyte/WO3 interface were obtained from

  12. Molybdenum Nitride Films: Crystal Structures, Synthesis, Mechanical, Electrical and Some Other Properties

    Directory of Open Access Journals (Sweden)

    Isabelle Jauberteau

    2015-10-01

    Full Text Available Among transition metal nitrides, molybdenum nitrides have been much less studied even though their mechanical properties as well as their electrical and catalytic properties make them very attractive for many applications. The δ-MoN phase of hexagonal structure is a potential candidate for an ultra-incompressible and hard material and can be compared with c-BN and diamond. The predicted superconducting temperature of the metastable MoN phase of NaCl-B1-type cubic structure is the highest of all refractory carbides and nitrides. The composition of molybdenum nitride films as well as the structures and properties depend on the parameters of the process used to deposit the films. They are also strongly correlated to the electronic structure and chemical bonding. An unusual mixture of metallic, covalent and ionic bonding is found in the stoichiometric compounds.

  13. The effects of local correlations on the electronic structure of FeSe

    Science.gov (United States)

    Watson, Matthew; Kim, Timur; Haghighirad, Amir; Coldea, Amalia

    FeSe is structurally the simplest of Fe-based superconductors, but its complex and unique properties pose important theoretical questions. One important aspect of the physics of FeSe is the understanding of the strength and effects of electronic correlations. In order to explore this, we have performed angle-resolved photo-emission spectroscopy (ARPES) measurements on high quality bulk single crystals of FeSe over a wide range of binding energies, in different scattering geometries and with varying incident photon energies, analysing the quasiparticle renormalisations, scattering rates and degree of coherence. We find that FeSe exhibits moderately strong, orbital-dependent correlation effects which are understood to arise primarily due to local electron-electron interactions on the Fe sites. We conclude that electronic correlations constitute a key ingredient in understanding the electronic structure of FeSe. Part of this work was supported by EPSRC, UK (EP/I004475/1, EP/I017836/1). We thank Diamond Light Source for access to Beamline I05.

  14. Spatial correlation between weed species densities and soil properties

    DEFF Research Database (Denmark)

    Walter, Mette; Christensen, Svend; Simmelsgaard, Svend Erik

    2002-01-01

    The spatial cross-correlation between weed species densities and six soil properties within fields was analysed using cross-semivariograms. The survey was carried out in three successive years in two fields. The most consistent relationship between weed species density (numbers m−2) and soil...... properties was negative cross-correlation between the density of Viola arvensis Murray and clay content. This correlation was found in both fields; however, the range of spatial dependence varied between fields. In one of the fields, the density of Lamium purpureum L. was positively cross......-correlated with the phosphorus content in the soil in all years. The density of Veronica spp. and Poa annua L. was negatively cross-correlated with pH in all three years. Other spatial cross-correlations that were found in this study were inconsistent over time or field site. The densities of some of the weed species were...

  15. Electronic structure of the copper oxides: Band picture versus correlated behavior

    Energy Technology Data Exchange (ETDEWEB)

    Pickett, W E; Cohen, R E; Singh, D [Naval Research Lab., Washington, DC (USA); Krakauer, H [Coll. of William and Mary, Williamsburg, VA (USA)

    1989-12-01

    In the 2 1/2 years since the discovery of the high temperature superconducting copper oxides, a great deal has been learned from experiment about their behavior. From the theoretical side, there continues to be developments both within the band picture and from the model Hamiltonian viewpoint emphasizing correlations. In this paper we discuss briefly these complementary viewpoints in relation to certain of the experimental data. Due to our background in the band structure area, we approach the discussion by evaluating which phenomena can be (or has been) accounted for by the standard band approach, and point out which properties appear to require more intricate treatments of correlation. (orig.).

  16. High pressure metallization of Mott Insulators: Magnetic, structural and electronic properties

    International Nuclear Information System (INIS)

    Pasternak, M.P.; Hearne, G.; Sterer, E.; Taylor, R.D.; Jeanloz, R.

    1993-01-01

    High pressure studies of the insulator-metal transition in the (TM)I 2 (TM = V, Fe, Co and Ni) compounds are described. Those divalent transition-metal iodides are structurally isomorphous and classified as Mott Insulators. Resistivity, X-ray diffraction and Moessbauer Spectroscopy were employed to investigate the electronic, structural, and magnetic properties as a function of pressure both on the highly correlated and on the metallic regimes

  17. Material Property Correlations: Comparisons between FRAPCON-3.4, FRAPTRAN 1.4, and MATPRO

    Energy Technology Data Exchange (ETDEWEB)

    Luscher, Walter G.; Geelhood, Kenneth J.

    2010-08-01

    The U.S. Nuclear Regulatory Commission (NRC) uses the computer codes FRAPCON-3 and FRAPTRAN to model steady state and transient fuel behavior, respectively, in regulatory analysis. In order to effectively model fuel behavior, material property correlations must be used for a wide range of operating conditions (e.g. temperature and burnup). In this sense, a 'material property' is a physical characteristic of the material whose quantitative value is necessary in the analysis process. Further, the property may be used to compare the benefits of one material versus another. Generally speaking, the material properties of interest in regulatory analysis of nuclear fuel behavior are mechanical or thermodynamic in nature. The issue of what is and is not a 'material property' will never be universally resolved. In this report, properties such as thermal conductivity are included. Other characteristics of the material (e.g. fission gas release) are considered 'models' rather than properties, and are discussed elsewhere. Still others (e.g., neutron absorption cross-section) are simply not required in this specific analysis. The material property correlations for the FRAPCON-3 and FRAPTRAN computer codes were documented in NUREG/CR-6534 and NUREG/CR-6739, respectively. Some of these have been modified or updated since the original code documentation was published. The primary purpose of this report is to consolidate the current material property correlations used in FRAPCON-3 and FRAPTRAN into a single document. Material property correlations for oxide fuels, including uranium dioxide (UO2) and mixed oxide (MOX) fuels, are described in Section 2. Throughout this document, the term MOX will be used to describe fuels that are blends of uranium and plutonium oxides, (U,Pu)O2. The properties for uranium dioxide with other additives (e.g., gadolinia) are also discussed. Material property correlations for cladding materials and gases are described in

  18. Structure-property-correlation of 3D microstructures fabricated using two-photon-polymerization

    International Nuclear Information System (INIS)

    Cicha, K.

    2012-01-01

    In the research field of materials sciences, the determination of material properties such as Young's modulus, tensile strength, elongation at break and the like is done on a routine basis. However, when the size of the available test sample gets smaller (in the range of a few millimeters) many of the classic material testing methods are no longer applicable. Components or structures which were fabricated using two-photon polymerization (2PP) are micrometer scale - traditional testing methods are no longer applicable. It was therefore the aim of this thesis to develop routines which allow a characterization of materials or material components (monomer, photoinitiator) with respect to their suitability for the two-photon process. The three methods differ significantly in terms of the measurement result, the user friendliness and the effort for evaluation of the measurement. While the first method is based on optical assessment of manufactured structures and thus provides no quantifiable results, method 2 and method 3 give a quantifiable measure as result of the test procedure. In method 2, the double-bond conversion is measured by using FTIR spectroscopy giving direct information on the reactivity of the material formulation. Method 3 is based on the measurement of the Young's modulus of micro-cantilevers that are deflected by a standard nanoindentation device recording the load and the corresponding deflection signals. Quantifiable measurement of material properties on samples that were fabricated by two-photon polymerization represents an absolute novelty and can provide new insights into the exact mechanisms of the two-photon polymerization. (author) [de

  19. Characterization of maximally random jammed sphere packings. III. Transport and electromagnetic properties via correlation functions

    Science.gov (United States)

    Klatt, Michael A.; Torquato, Salvatore

    2018-01-01

    In the first two papers of this series, we characterized the structure of maximally random jammed (MRJ) sphere packings across length scales by computing a variety of different correlation functions, spectral functions, hole probabilities, and local density fluctuations. From the remarkable structural features of the MRJ packings, especially its disordered hyperuniformity, exceptional physical properties can be expected. Here we employ these structural descriptors to estimate effective transport and electromagnetic properties via rigorous bounds, exact expansions, and accurate analytical approximation formulas. These property formulas include interfacial bounds as well as universal scaling laws for the mean survival time and the fluid permeability. We also estimate the principal relaxation time associated with Brownian motion among perfectly absorbing traps. For the propagation of electromagnetic waves in the long-wavelength limit, we show that a dispersion of dielectric MRJ spheres within a matrix of another dielectric material forms, to a very good approximation, a dissipationless disordered and isotropic two-phase medium for any phase dielectric contrast ratio. We compare the effective properties of the MRJ sphere packings to those of overlapping spheres, equilibrium hard-sphere packings, and lattices of hard spheres. Moreover, we generalize results to micro- and macroscopically anisotropic packings of spheroids with tensorial effective properties. The analytic bounds predict the qualitative trend in the physical properties associated with these structures, which provides guidance to more time-consuming simulations and experiments. They especially provide impetus for experiments to design materials with unique bulk properties resulting from hyperuniformity, including structural-color and color-sensing applications.

  20. The polarization response in InAs quantum dots: theoretical correlation between composition and electronic properties

    International Nuclear Information System (INIS)

    Usman, Muhammad; O’Reilly, Eoin P; Tasco, Vittorianna; Todaro, Maria Teresa; De Giorgi, Milena; Passaseo, Adriana; Klimeck, Gerhard

    2012-01-01

    III–V growth and surface conditions strongly influence the physical structure and resulting optical properties of self-assembled quantum dots (QDs). Beyond the design of a desired active optical wavelength, the polarization response of QDs is of particular interest for optical communications and quantum information science. Previous theoretical studies based on a pure InAs QD model failed to reproduce experimentally observed polarization properties. In this work, multi-million atom simulations are performed in an effort to understand the correlation between chemical composition and polarization properties of QDs. A systematic analysis of QD structural parameters leads us to propose a two-layer composition model, mimicking In segregation and In–Ga intermixing effects. This model, consistent with mostly accepted compositional findings, allows us to accurately fit the experimental PL spectra. The detailed study of QD morphology parameters presented here serves as a tool for using growth dynamics to engineer the strain field inside and around the QD structures, allowing tuning of the polarization response. (paper)

  1. Structure-property relations in amorphous carbon for photovoltaics

    International Nuclear Information System (INIS)

    Risplendi, Francesca; Cicero, Giancarlo; Bernardi, Marco; Grossman, Jeffrey C.

    2014-01-01

    Carbon is emerging as a material with great potential for photovoltaics (PV). However, the amorphous form (a-C) has not been studied in detail as a PV material, even though it holds similarities with amorphous Silicon (a-Si) that is widely employed in efficient solar cells. In this work, we correlate the structure, bonding, stoichiometry, and hydrogen content of a-C with properties linked to PV performance such as the electronic structure and optical absorption. We employ first-principles molecular dynamics and density functional theory calculations to generate and analyze a set of a-C structures with a range of densities and hydrogen concentrations. We demonstrate that optical and electronic properties of interest in PV can be widely tuned by varying the density and hydrogen content. For example, sunlight absorption in a-C films can significantly exceed that of a same thickness of a-Si for a range of densities and H contents in a-C. Our results highlight promising features of a-C as the active layer material of thin-film solar cells.

  2. Structure-property relations in amorphous carbon for photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

    Risplendi, Francesca; Cicero, Giancarlo [Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, 10129 Torino (Italy); Bernardi, Marco [Department of Physics, University of California, Berkeley, California 94720 (United States); Grossman, Jeffrey C., E-mail: jcg@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

    2014-07-28

    Carbon is emerging as a material with great potential for photovoltaics (PV). However, the amorphous form (a-C) has not been studied in detail as a PV material, even though it holds similarities with amorphous Silicon (a-Si) that is widely employed in efficient solar cells. In this work, we correlate the structure, bonding, stoichiometry, and hydrogen content of a-C with properties linked to PV performance such as the electronic structure and optical absorption. We employ first-principles molecular dynamics and density functional theory calculations to generate and analyze a set of a-C structures with a range of densities and hydrogen concentrations. We demonstrate that optical and electronic properties of interest in PV can be widely tuned by varying the density and hydrogen content. For example, sunlight absorption in a-C films can significantly exceed that of a same thickness of a-Si for a range of densities and H contents in a-C. Our results highlight promising features of a-C as the active layer material of thin-film solar cells.

  3. Structure-property correlation in PrFe0.5Mn0.5O2.95

    International Nuclear Information System (INIS)

    Ganeshraj, C.; Santhosh, P.N.; Sharma, Neetika; Das, A.; Mahendiran, R.

    2014-01-01

    PrFe 0.5 Mn 0.5 O 2.95 (PFMO) prepared by the conventional ceramic route is analyzed using a variety of techniques to understand the structural, magnetic and electrical properties. From the Neutron diffraction data it is concluded that PFMO crystallizes in an orthorhombic structure (Pnma). The magnetic structure can be represented as Γ 2 : C x G y F z , in Bertaut's notation, which has a net ferromagnetic moment along z-direction, and the spin component along x-direction (C x ) is found to be negligibly small. The canted G-type antiferromagnet PrFe 0.5 Mn 0.5 O 2.95 shows an enhanced Jahn-Teller (JT) distortion below 150 K (T*). The resistivity of the grains can be described by variable range hopping (VRH) between the localized states and there is a dominant grain boundary contribution to dc resistivity, below T*. Above T*, the total dc resistivity follows small polaron hopping (SPH) conduction. By means of complex impedance analysis, it is found that the observed giant dielectric response can be ascribed to Maxwell-Wagner polarization at the grain/grain boundary interfaces. Despite the low concentration of JT active Mn 3+ ions, our result indicates an important role of JT effect on physical properties of PrFe 0.5 Mn 0.5 O 2.95 . (author)

  4. Structural, optical and thermal properties of nanoporous aluminum

    International Nuclear Information System (INIS)

    Ghrib, Taher

    2015-01-01

    Highlights: • A simple electrochemical technique is presented and used to manufacture a porous aluminum layer. • Manufactured pores of 40 nm diameter and 200 nm depth are filled by nanocrystal of silicon and graphite. • Dimensions of pores increase with the anodization current which ameliorate the optical and thermal properties. • A new thermal method is presented which permit to determine the pores density and the layer thickness. • All properties show that the manufactured material can be used with success in solar cells. - Abstract: In this work the structural, thermal and optical properties of porous aluminum thin film formed with various intensities of anodization current in sulfuric acid are highlighted. The obtained pores at the surface are filled by sprayed graphite and nanocrystalline silicon (nc-Si) thin films deposited by plasma enhancement chemical vapor deposition (PECVD) which the role is to improve its optical and thermal absorption giving a structure of an assembly of three different media such as deposited thin layer (graphite or silicon)/(porous aluminum layer filled with the deposited layer)/(Al sample). The effect of anodization current on the microstructure of porous aluminum and the effect of the deposited layer were systematically studied by atomic force microscopy (AFM), transmission electron microscopy (TEM) and Raman spectroscopy. The thermal properties such as the thermal conductivity (K) and thermal diffusivity (D) are determined by the photothermal deflection (PTD) technique which is a non destructive technique. Based on this full characterization, it is demonstrated that the thermal and optical characteristics of these films are directly correlated to their micro-structural properties

  5. Identifying the Critical Links in Road Transportation Networks: Centrality-based approach utilizing structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Chinthavali, Supriya [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2016-04-01

    Surface transportation road networks share structural properties similar to other complex networks (e.g., social networks, information networks, biological networks, and so on). This research investigates the structural properties of road networks for any possible correlation with the traffic characteristics such as link flows those determined independently. Additionally, we define a criticality index for the links of the road network that identifies the relative importance in the network. We tested our hypotheses with two sample road networks. Results show that, correlation exists between the link flows and centrality measures of a link of the road (dual graph approach is followed) and the criticality index is found to be effective for one test network to identify the vulnerable nodes.

  6. Structure and Properties of Al and Ga- Doped ZnO

    Science.gov (United States)

    Temizer, Namik Kemal

    Recently there is tremendous interest in Transparent conducting oxide (TCO) research due to the unlimited and exciting application areas. Current research is mostly focused on finding alternative low cost and sustainable materials in order to replace indium tin oxide (ITO), which caused serious concern due to the increasing cost of indium and chemical stability issues of ITO. The primary aim of this research is to develop alternative TCO materials with superior properties in order to increase the efficiency in optoelectronic applications, as well as to study the properties of these materials to fully characterize them. We have grown Al and Ga-doped ZnO films with an optimized composition under different deposition conditions in order to understand the effect of processing parameters on the film properties. We report a detailed investigation on the structure-property correlations in Ga and Al codoped ZnO films on c-sapphire substrates where the thin film microstructure varies from nanocrystalline to single crystal. We have achieved highly epitaxial films with very high optical transmittance (close to 90%) and low resistivity (˜110muO-cm) values. The films grown in an ambient oxygen partial pressure (PO2 ) of 50 mTorr and at growth temperatures from room temperature to 600°C showed semiconducting behavior, whereas samples grown at a Po2 of 1 mTorr showed metallic nature. The most striking feature is the occurrence of resistivity minima at relatively high temperatures around 110 K in films deposited at high temperatures. The structure-property correlations reveal that point defects play an important role in modifying the structural, optical, electrical and magnetic properties and such changes in physical properties are controlled predominantly by the defect content. To gain a better understanding of the conduction processes in doped ZnO thin films, we have studied the temperature variation of resistivity of some selected samples that showed some interesting behavior

  7. Nebulised amphotericin B-polymethacrylic acid nanoparticle prophylaxis prevents invasive aspergillosis.

    Science.gov (United States)

    Shirkhani, Khojasteh; Teo, Ian; Armstrong-James, Darius; Shaunak, Sunil

    2015-07-01

    Aspergillus species are the major life threatening fungal pathogens in transplant patients. Germination of inhaled fungal spores initiates infection, causes severe pneumonia, and has a mortality of >50%. This is leading to the consideration of pre-exposure prophylaxis to prevent infection. We made a very low MWt amphotericin B-polymethacrylic acid nanoparticle. It was not toxic to lung epithelial cells or monocyte-derived-macrophages in-vitro, or in an in-vivo transplant immuno-suppression mouse model of life threatening invasive aspergillosis. Three days of nebuliser based prophylaxis delivered the nanoparticle effectively to lung and prevented both fungal growth and lung inflammation. Protection from disease was associated with >99% killing of the Aspergillus and a 90% reduction in lung TNF-α; the primary driver of tissue destructive immuno-pathology. This study provides in-vivo proof-of-principle that very small and cost-effective nanoparticles can be made simply, and delivered safely and effectively to lung by the aerosol route to prevent fungal infections. Aspergillus is an opportunistic pathogen, which affects immunocompromised patients. One novel way to help fight against this infection is pre-exposure prophylaxis. The authors here made PMA based anionic hydrogels carrying amphotericin B, with mucoadhesive behavior. They showed that aerosol route of the drug was very effective in protecting against the disease in an in-vivo model and should provide a stepping-stone towards clinical trials in the future. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

  8. pH-independent immediate release polymethacrylate formulations--an observational study.

    Science.gov (United States)

    Claeys, Bart; Vandeputte, Reinout; De Geest, Bruno G; Remon, Jean Paul; Vervaet, Chris

    2016-01-01

    Using Eudragit® E PO (EudrE) as a polymethacrylate carrier, the aim of the study was to develop a pH-independent dosage form containing ibuprofen (IBP) as an active compound via chemical modification of the polymer (i.e. quaternization of amine function) or via the addition of dicarboxylic acids (succinic, glutaric and adipic acid) to create a pH micro-environment during dissolution. Biconvex tablets (diameter: 10 mm; height: 5 mm) were produced via hot melt extrusion and injection molding. In vitro dissolution experiments revealed that a minimum of 25% of quaternization was sufficient to partially (up to pH 5) eliminate the pH-dependent effect of the EudrE/IBP formulation. The addition of dicarboxylic acids did not alter IBP release in a pH 1 and 3 medium as the dimethyl amino groups of EudrE are already fully protonated, while in a pH 5 solvent IBP release was significantly improved (cf. from 0% to 92% release after 1 h dissolution experiments upon the addition of 20 wt.% succinic acid). Hence, both approaches resulted in a pH-independent (up to pH 5) immediate release formulation. However, the presence of a positively charged polymer induced stability issues (recrystallization of API) and the formulations containing dicarboxylic acids were classified as mechanically unstable. Hence, further research is needed to obtain a pH-independent immediate release formulation while using EudrE as a polmethacrylate carrier.

  9. Image-based correlation between the meso-scale structure and deformation of closed-cell foam

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Yongle, E-mail: yongle.sun@manchester.ac.uk [School of Mechanical, Aerospace and Civil Engineering, The University of Manchester, Sackville Street, Manchester M13 9PL (United Kingdom); Zhang, Xun [Henry Moseley X-ray Imaging Facility, School of Materials, The University of Manchester, Upper Brook Street, Manchester M13 9PL (United Kingdom); Shao, Zhushan [School of Civil Engineering, Xi' an University of Architecture & Technology, Xi' an 710055 (China); Li, Q.M. [School of Mechanical, Aerospace and Civil Engineering, The University of Manchester, Sackville Street, Manchester M13 9PL (United Kingdom); State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081 (China)

    2017-03-14

    In the correlation between structural parameters and compressive behaviour of cellular materials, previous studies have mostly focused on averaged structural parameters and bulk material properties for different samples. This study focuses on the meso-scale correlation between structure and deformation in a 2D foam sample generated from a computed tomography slice of Alporas™ foam, for which quasi-static compression was simulated using 2D image-based finite element modelling. First, a comprehensive meso-scale structural characterisation of the 2D foam was carried out to determine the size, aspect ratio, orientation and anisotropy of individual cells, as well as the length, straightness, inclination and thickness of individual cell walls. Measurements were then conducted to obtain the axial distributions of local structural parameters averaged laterally to compression axis. Second, the meso-scale deformation was characterised by cell-wall strain, cell area ratio, digital image correlation strain and local compressive engineering strain. According to the results, the through-width sub-regions over an axial length between the average (lower bound) and the maximum (upper bound) of cell size should be used to characterise the meso-scale heterogeneity of the cell structure and deformation. It was found that the first crush band forms in a sub-region where the ratio of cell-wall thickness to cell-wall length is a minimum, in which the collapse deformation is dominated by the plastic bending and buckling of cell walls. Other morphological parameters have secondary effect on the initiation of crush band in the 2D foam. The finding of this study suggests that the measurement of local structural properties is crucial for the identification of the “weakest” region which determines the initiation of collapse and hence the corresponding collapse load of a heterogeneous cellular material.

  10. Image-based correlation between the meso-scale structure and deformation of closed-cell foam

    International Nuclear Information System (INIS)

    Sun, Yongle; Zhang, Xun; Shao, Zhushan; Li, Q.M.

    2017-01-01

    In the correlation between structural parameters and compressive behaviour of cellular materials, previous studies have mostly focused on averaged structural parameters and bulk material properties for different samples. This study focuses on the meso-scale correlation between structure and deformation in a 2D foam sample generated from a computed tomography slice of Alporas™ foam, for which quasi-static compression was simulated using 2D image-based finite element modelling. First, a comprehensive meso-scale structural characterisation of the 2D foam was carried out to determine the size, aspect ratio, orientation and anisotropy of individual cells, as well as the length, straightness, inclination and thickness of individual cell walls. Measurements were then conducted to obtain the axial distributions of local structural parameters averaged laterally to compression axis. Second, the meso-scale deformation was characterised by cell-wall strain, cell area ratio, digital image correlation strain and local compressive engineering strain. According to the results, the through-width sub-regions over an axial length between the average (lower bound) and the maximum (upper bound) of cell size should be used to characterise the meso-scale heterogeneity of the cell structure and deformation. It was found that the first crush band forms in a sub-region where the ratio of cell-wall thickness to cell-wall length is a minimum, in which the collapse deformation is dominated by the plastic bending and buckling of cell walls. Other morphological parameters have secondary effect on the initiation of crush band in the 2D foam. The finding of this study suggests that the measurement of local structural properties is crucial for the identification of the “weakest” region which determines the initiation of collapse and hence the corresponding collapse load of a heterogeneous cellular material.

  11. Understanding volatility correlation behavior with a magnitude cross-correlation function

    Science.gov (United States)

    Jun, Woo Cheol; Oh, Gabjin; Kim, Seunghwan

    2006-06-01

    We propose an approach for analyzing the basic relation between correlation properties of the original signal and its magnitude fluctuations by decomposing the original signal into its positive and negative fluctuation components. We use this relation to understand the following phenomenon found in many naturally occurring time series: the magnitude of the signal exhibits long-range correlation, whereas the original signal is short-range correlated. The applications of our approach to heart rate variability signals and high-frequency foreign exchange rates reveal that the difference between the correlation properties of the original signal and its magnitude fluctuations is induced by the time organization structure of the correlation function between the magnitude fluctuations of positive and negative components. We show that this correlation function can be described well by a stretched-exponential function and is related to the nonlinearity and the multifractal structure of the signals.

  12. Understanding volatility correlation behavior with a magnitude cross-correlation function.

    Science.gov (United States)

    Jun, Woo Cheol; Oh, Gabjin; Kim, Seunghwan

    2006-06-01

    We propose an approach for analyzing the basic relation between correlation properties of the original signal and its magnitude fluctuations by decomposing the original signal into its positive and negative fluctuation components. We use this relation to understand the following phenomenon found in many naturally occurring time series: the magnitude of the signal exhibits long-range correlation, whereas the original signal is short-range correlated. The applications of our approach to heart rate variability signals and high-frequency foreign exchange rates reveal that the difference between the correlation properties of the original signal and its magnitude fluctuations is induced by the time organization structure of the correlation function between the magnitude fluctuations of positive and negative components. We show that this correlation function can be described well by a stretched-exponential function and is related to the nonlinearity and the multifractal structure of the signals.

  13. Characteristics of a normoxic polymethacrylic acid gel dosimeter for a 72-MeV proton beam

    Science.gov (United States)

    Bong, Jihye; Shin, Dongho; Kwon, Soo-Il

    2014-01-01

    The characteristics of a normoxic polymethacrylic acid gel dosimeter for a 72-MeV proton beam were evaluated. A polymer gel dosimeter was synthesized using gelatin, methacrylic acid, hydroquinone, tetrakis(hydroxymethyl) phosphonium chloride, and highly purified distilled water. The dosimeter was manufactured by placement in a polyethylene (PE) container. Irradiated dosimeters were analyzed to determine the transverse relaxation time (T2) using a 1.5-T MRI. A calibration curve was obtained as a function of the absorbed dose. A Bragg curve made by irradiating the gel with mono-energy was compared with the results for a parallel plate ionization chamber. The spread-out Bragg peak (SOBP) range and distal dose fall-off (DDF) were comparatively analyzed by comparing the irradiated gel with a spread-out Bragg peak against with the ion chamber. Lastly, the gel's usefulness as a dosimeter for therapeutic radiation quality assurance was evaluated by obtaining its practical field size, flatness, and symmetry, through comparison of the profiles of the gel and ion chamber.

  14. Structure and properties of copper after large strain deformation

    Energy Technology Data Exchange (ETDEWEB)

    Rodak, Kinga; Molak, Rafal M.; Pakiela, Zbigniew

    2010-05-15

    Structure and properties of Cu in dependence on strain (from {epsilon}{proportional_to} 0.9 to {epsilon}{proportional_to} 15) during multi-axial compression processing at room temperature was investigated. The evolution of dislocation structure, misorientation distribution and crystallite size were observed by using transmission electron microscopy (TEM) and scanning electron microscopy (SEM) equipment with electron back scattered diffraction (EBSD) facility. The mechanical properties of yield strength (YS), ultimate tensile strength (UTS) and uniform elongation was performed on MTS QTest/10 machine equipped with digital image correlation method (DIC). The structure-flow stress relationship of multi-axial compression processing material at strains {epsilon}{proportional_to} 3.5 and {epsilon}{proportional_to} 5.5 is discussed. It is found that processing does not produce any drastic changes in deformation structure and the microstructural refinement is slow. These results indicate that dynamic recrystallization plays an important role during multi-axial compression process in this range of deformation (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  15. Comparative Evaluation and Optimization of Film Coating ...

    African Journals Online (AJOL)

    In this study, hydroxypropyl methylcellulose phthalate (HPMCP) and two polymethacrylates, Wangit L30D-55® and Wangit L-100® were investigated for their enteric coating properties using diclofenac sodium tablets as core. Both polymers showed acid protective effect at the weight gain of 6%. Polymethacrylate based ...

  16. Correlation of structural and magnetic properties of Fe{sub 3}O{sub 4} nanoparticles with their calorimetric and magnetorheological performance

    Energy Technology Data Exchange (ETDEWEB)

    Sedlacik, M.; Moucka, R.; Kozakova, Z. [Centre of Polymer Systems, University Institute, Tomas Bata University in Zlin, Nad Ovcirnou 3685, 760 01 Zlin (Czech Republic); Polymer Centre, Faculty of Technology, Tomas Bata University in Zlin, namesti T.G. Masaryka 275, 762 72 Zlin (Czech Republic); Kazantseva, N.E., E-mail: nekazan@yahoo.com [Centre of Polymer Systems, University Institute, Tomas Bata University in Zlin, Nad Ovcirnou 3685, 760 01 Zlin (Czech Republic); Polymer Centre, Faculty of Technology, Tomas Bata University in Zlin, namesti T.G. Masaryka 275, 762 72 Zlin (Czech Republic); Pavlinek, V.; Kuritka, I. [Centre of Polymer Systems, University Institute, Tomas Bata University in Zlin, Nad Ovcirnou 3685, 760 01 Zlin (Czech Republic); Polymer Centre, Faculty of Technology, Tomas Bata University in Zlin, namesti T.G. Masaryka 275, 762 72 Zlin (Czech Republic); Kaman, O. [Institute of Physics, AS CR, v.v.i., Cukrovarnicka 10/112, 162 53, Prague 6 (Czech Republic); Peer, P. [Institute of Hydrodynamics, AS CR, v.v.i., Pod Patankou 5, 166 12, Prague 6 (Czech Republic)

    2013-01-15

    Magnetic particles based on Fe{sub 3}O{sub 4} were prepared by means of the microwave solvothermal method under different reaction conditions with the intention of their utilization as a mediator in magnetic hyperthermia and material for reducing blood flow in the tumor area. The synthesized particles were characterized in terms of their structure, size, shape, and magnetic properties with an emphasis on the correlation between particle morphology and magnetic properties. Most importantly, their heat development when exposed to an alternating magnetic field was determined, as well as the rheological behavior of their suspensions under static magnetic field. Reasonable heat development and substantial flow resistance under the effect of magnetic field indicate their potential for applications such as hyperthermia mediators or substances for temporary embolization. - Highlights: Black-Right-Pointing-Pointer Fe{sub 3}O{sub 4} nanoparticles were obtained by microwave-assisted synthesis Black-Right-Pointing-Pointer Nucleation agents affect morphological and magnetic properties of nanoparticles. Black-Right-Pointing-Pointer Aqueous ammonia nucleated Fe{sub 3}O{sub 4} nanoparticles show high heating ability in AC magnetic field due to Neel relaxation. Black-Right-Pointing-Pointer Suspension of Fe{sub 3}O{sub 4} in silicone oil demonstrates flow resistance under DC magnetic field caused by chain formation. Black-Right-Pointing-Pointer Fe{sub 3}O{sub 4} nanoparticles has potential as a hyperthermia mediator and substance for temporary embolization.

  17. Structural Analysis of Covariance and Correlation Matrices.

    Science.gov (United States)

    Joreskog, Karl G.

    1978-01-01

    A general approach to analysis of covariance structures is considered, in which the variances and covariances or correlations of the observed variables are directly expressed in terms of the parameters of interest. The statistical problems of identification, estimation and testing of such covariance or correlation structures are discussed.…

  18. Thiol functionalized polymethacrylic acid-based hydrogel microparticles for oral insulin delivery.

    Science.gov (United States)

    Sajeesh, S; Vauthier, C; Gueutin, C; Ponchel, G; Sharma, Chandra P

    2010-08-01

    In the present study thiol functionalized polymethacrylic acid-polyethylene glycol-chitosan (PCP)-based hydrogel microparticles were utilized to develop an oral insulin delivery system. Thiol modification was achieved by grafting cysteine to the activated surface carboxyl groups of PCP hydrogels (Cys-PCP). Swelling and insulin loading/release experiments were conducted on these particles. The ability of these particles to inhibit protease enzymes was evaluated under in vitro experimental conditions. Insulin transport experiments were performed on Caco-2 cell monolayers and excised intestinal tissue with an Ussing chamber set-up. Finally, the efficacy of insulin-loaded particles in reducing the blood glucose level in streptozotocin-induced diabetic rats was investigated. Thiolated hydrogel microparticles showed less swelling and had a lower insulin encapsulation efficiency as compared with unmodified PCP particles. PCP and Cys-PCP microparticles were able to inhibit protease enzymes under in vitro conditions. Thiolation was an effective strategy to improve insulin absorption across Caco-2 cell monolayers, however, the effect was reduced in the experiments using excised rat intestinal tissue. Nevertheless, functionalized microparticles were more effective in eliciting a pharmacological response in diabetic animal, as compared with unmodified PCP microparticles. From these studies thiolation of hydrogel microparticles seems to be a promising approach to improve oral delivery of proteins/peptides. Copyright 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  19. Milling of rice grains: effects of starch/flour structures on gelatinization and pasting properties.

    Science.gov (United States)

    Hasjim, Jovin; Li, Enpeng; Dhital, Sushil

    2013-01-30

    Starch gelatinization and flour pasting properties were determined and correlated with four different levels of starch structures in rice flour, i.e. flour particle size, degree of damaged starch granules, whole molecular size, and molecular branching structure. Onset starch-gelatinization temperatures were not significantly different among all flour samples, but peak and conclusion starch-gelatinization temperatures were significantly different and were strongly correlated with the flour particle size, indicating that rice flour with larger particle size has a greater barrier for heat transfer. There were slight differences in the enthalpy of starch gelatinization, which are likely associated with the disruption of crystalline structure in starch granules by the milling processes. Flours with volume-median diameter ≥56 μm did not show a defined peak viscosity in the RVA viscogram, possibly due to the presence of native protein and/or cell-wall structure stabilizing the swollen starch granules against the rupture caused by shear during heating. Furthermore, RVA final viscosity of flour was strongly correlated with the degree of damage to starch granules, suggesting the contribution of granular structure, possibly in swollen form. The results from this study allow the improvement in the manufacture and the selection criteria of rice flour with desirable gelatinization and pasting properties. Copyright © 2012 Elsevier Ltd. All rights reserved.

  20. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Guerra, T.; Azevedo, S. [Departamento de Física/CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitória da Conquista, Caixa Postal 3150, 45075-265 Vitória da Conquista, BA (Brazil)

    2017-04-15

    Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.

  1. Correlations of norbornenyl crosslinked polyimide resin structures with resin thermo-oxidative stability, resin glass transition temperature and composite initial mechanical properties

    Science.gov (United States)

    Alston, William B.

    1988-01-01

    PMR (polymerization of monomeric reactants) methodology was used to prepare 70 different polyimide oligomeric resins and 30 different unidirectional graphite fiber/polyimide composites. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on resin thermo-oxidative stability and glass transition temperature (Tg) of the cured/postcured resins. A linear correlation of decreasing 316 C resin weight loss/surface area versus (1) decreasing aliphatic content, or (2) increasing benzylic/aliphatic content stoichiometry ratio over a wide range of resin compositions was observed. An almost linear correlation of Tg versus molecular distance between the crosslinks was also observed. An attempt was made to correlate Tg with initial composite mechanical properties (flexural strength and interlaminar shear strength). However, the scatter in mechanical strength data prevented obtaining a clear correlation. Instead, only a range of composite mechanical properties was obtained at 25, 288, and 316 C. Perhaps more importantly, what did become apparent during the correlation study was (1) the PMR methodology could be used to prepare composites from resins containing a wide variety of monomer modifications, (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins formulated exhibited satisfactory processing flow, and (3) that PMR resins exhibited predictable rates of 316 C weight loss/surface area based on their benzylic/aliphatic stoichiometery ratio.

  2. Dance and music share gray matter structural correlates.

    Science.gov (United States)

    Karpati, Falisha J; Giacosa, Chiara; Foster, Nicholas E V; Penhune, Virginia B; Hyde, Krista L

    2017-02-15

    Intensive practise of sensorimotor skills, such as music and dance, is associated with brain structural plasticity. While the neural correlates of music have been well-investigated, less is known about the neural correlates of dance. Additionally, the gray matter structural correlates of dance versus music training have not yet been directly compared. The objectives of the present study were to compare gray matter structure as measured by surface- and voxel-based morphometry between expert dancers, expert musicians and untrained controls, as well as to correlate gray matter structure with performance on dance- and music-related tasks. Dancers and musicians were found to have increased cortical thickness compared to controls in superior temporal regions. Gray matter structure in the superior temporal gyrus was also correlated with performance on dance imitation, rhythm synchronization and melody discrimination tasks. These results suggest that superior temporal regions are important in both dance- and music-related skills and may be affected similarly by both types of long-term intensive training. This work advances knowledge of the neural correlates of dance and music, as well as training-associated brain plasticity in general. Copyright © 2016 Elsevier B.V. All rights reserved.

  3. Microstructure characterization and magnetic properties of nano structured materials

    International Nuclear Information System (INIS)

    Sun, X.C.

    2000-01-01

    The present thesis deals with the unique microstructural properties and their novel magnetic properties of core-shell Ni-Ce nano composite particles, carbon encapsulated Fe, Co, and Ni nanoparticles and the nano crystallization behavior of typical ferromagnetic Fe 78 Si 9 B 13 ribbons. These properties have intensively been investigated by high resolution transmission electron microscopy (HREM), X-ray diffraction (XRD), scanning electron microscopy (Sem), X-ray energy dispersive spectroscopy (Eds.); selected area electron diffraction pattern (SAED), Ft-IR, differential scanning calorimeter (DSC). In addition, magnetic moments measurements at different temperatures and applied fields have been performed by transmission Moessbauer spectroscopy, superconducting quantum interference device magnetometer (SQUID), and vibrating sample magnetometer (VSM). The present studies may provide the insights for the better understanding of the correlation between the unique microstructure and novel magnetic properties for several magnetic nano structured materials. (Author)

  4. Correlation between structure and optical properties of Si-based alloys deposited by PECVD

    Energy Technology Data Exchange (ETDEWEB)

    Giangregorio, M.M. [Institute of Inorganic Methodologies and of Plasmas IMIP-CNR and INSTM-UdR Bari via Orabona, 4-70126 Bari (Italy)]. E-mail: michelaria@hotmail.com; Losurdo, M. [Institute of Inorganic Methodologies and of Plasmas IMIP-CNR and INSTM-UdR Bari via Orabona, 4-70126 Bari (Italy); Sacchetti, A. [Institute of Inorganic Methodologies and of Plasmas IMIP-CNR and INSTM-UdR Bari via Orabona, 4-70126 Bari (Italy); Capezzuto, P. [Institute of Inorganic Methodologies and of Plasmas IMIP-CNR and INSTM-UdR Bari via Orabona, 4-70126 Bari (Italy); Bruno, G. [Institute of Inorganic Methodologies and of Plasmas IMIP-CNR and INSTM-UdR Bari via Orabona, 4-70126 Bari (Italy)

    2006-07-26

    Si-based thin films, including {mu}c-Si, Si{sub 1-x}Ge {sub x} and Si{sub 1-x}C {sub x} alloys, have been deposited by plasma enhanced chemical vapor deposition (PECVD) using SiF{sub 4}:H{sub 2}:He, SiF{sub 4}:GeH{sub 4}:H{sub 2} and SiF{sub 4}:CH{sub 4}:H{sub 2} plasmas, respectively. When SiF{sub 4} is used as Si-precursor, it is found that a low flux of CH{sub 4} or GeH{sub 4} results in incorporation of C and Ge in alloys as high as 30%. Correlations between microstructure and optical properties of films are investigated using spectroscopic ellipsometry. The role of fluorine atoms in the growth chemistry and material microstructure is discussed.

  5. Structural and thermal properties of γ – irradiated Bombyx mori silk fibroin films

    Energy Technology Data Exchange (ETDEWEB)

    Madhukumar, R.; Asha, S.; Rao, B. Lakshmeesha; Shivananda, C. S.; Harish, K. V.; Sangappa, E-mail: syhalabhavi@yahoo.co.in [Department of Studies in Physics, Mangalore University, Mangalagangotri, Mangalore - 574199 (India); Sarojini, B. K. [Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Mangalore - 574199 (India); Somashekar, R. [Department of Studies in Physics, University of Mysore, Manasagangotri, Mysore - 570006 (India)

    2015-06-24

    The gamma radiation-induced change in structural and thermal properties of Bombyx mori silk fibroin films were investigated and have been correlated with the applied radiation doses. Irradiation of samples were carried out in dry air at room temperature using Co-60 source, and radiation doses are in the range of 0 - 300 kGy. Structural and thermal properties of the irradiated silk films were studied using X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetric analysis (TGA) and compared with unirradiated sample. Interesting results are discussed in this report.

  6. Markov models for fMRI correlation structure: Is brain functional connectivity small world, or decomposable into networks?

    Science.gov (United States)

    Varoquaux, G; Gramfort, A; Poline, J B; Thirion, B

    2012-01-01

    Correlations in the signal observed via functional Magnetic Resonance Imaging (fMRI), are expected to reveal the interactions in the underlying neural populations through hemodynamic response. In particular, they highlight distributed set of mutually correlated regions that correspond to brain networks related to different cognitive functions. Yet graph-theoretical studies of neural connections give a different picture: that of a highly integrated system with small-world properties: local clustering but with short pathways across the complete structure. We examine the conditional independence properties of the fMRI signal, i.e. its Markov structure, to find realistic assumptions on the connectivity structure that are required to explain the observed functional connectivity. In particular we seek a decomposition of the Markov structure into segregated functional networks using decomposable graphs: a set of strongly-connected and partially overlapping cliques. We introduce a new method to efficiently extract such cliques on a large, strongly-connected graph. We compare methods learning different graph structures from functional connectivity by testing the goodness of fit of the model they learn on new data. We find that summarizing the structure as strongly-connected networks can give a good description only for very large and overlapping networks. These results highlight that Markov models are good tools to identify the structure of brain connectivity from fMRI signals, but for this purpose they must reflect the small-world properties of the underlying neural systems. Copyright © 2012 Elsevier Ltd. All rights reserved.

  7. Composite particles formed by complexation of poly(methacrylic acid) - stabilized magnetic fluid with chitosan: Magnetic material for bioapplications.

    Science.gov (United States)

    Safarik, Ivo; Stepanek, Miroslav; Uchman, Mariusz; Slouf, Miroslav; Baldikova, Eva; Nydlova, Leona; Pospiskova, Kristyna; Safarikova, Mirka

    2016-10-01

    A simple procedure for the synthesis of magnetic fluid (ferrofluid) stabilized by poly(methacrylic acid) has been developed. This ferrofluid was used to prepare a novel type of magnetically responsive chitosan-based composite material. Both ferrofluid and magnetic chitosan composite were characterized by a combination of microscopy (optical microscopy, TEM, SEM), scattering (static and dynamic light scattering, SANS) and spectroscopy (FTIR) techniques. Magnetic chitosan was found to be a perspective material for various bioapplications, especially as a magnetic carrier for immobilization of enzymes and cells. Lipase from Candida rugosa was covalently attached after cross-linking and activation of chitosan using glutaraldehyde. Baker's yeast cells (Saccharomyces cerevisiae) were incorporated into the chitosan composite during its preparation; both biocatalysts were active after reaction with appropriate substrates. Copyright © 2016 Elsevier B.V. All rights reserved.

  8. Investigation of nanocomposites made with poly(methacrylic acid-co-methyl methacrylate/poly(N-vinyl-2-pyrrolidone/multi-walled carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Liu Guoqin

    2014-01-01

    Full Text Available Poly(methacrylic acid-co-methyl methacrylate (P(MAA-co-MMA was prepared in the presence of poly(N-vinyl-2-pyrrolidone (PVP and multiwalled carbon nanotubes (MWNTs via ultrasonic assisted solution free radical polymerization, i.e., P(MAA-co-MMA/PVP/MWNTs nanocomposites. The morphology, glassy-state storage modulus, thermal behavior and swelling characteristics of P(MAA-co-MMA/PVP/MWNTs nanocomposites were investigated. Scanning electron micrographs (SEM revealed that MWNTs at low concentration could be uniformly dispersed into P(MAA-co-MMA/PVP blends. With increasing MWNTs weight fraction, the average glassy-state modulus, glass transition temperatures and decomposition temperature of the nanocomposites increased, but their swelling characteristics decreased.

  9. Investigation of nanocomposites made with poly(methacrylic acid-co-methyl methacrylate)/poly(N-vinyl-2-pyrrolidone)/multi-walled carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Guoqin, Liu; Wei, Miao [College of Material Science and Engineering, Henan University of Technology (China); Lin-Jian, Shangguan, E-mail: mikepolymer@126.com [School of Mechanical Engineering, North China University of Water Conservancy and Electric Power (China)

    2014-06-01

    Poly(methacrylic acid-co-methyl methacrylate) (P(MAA-co-MMA)) was prepared in the presence of poly(N-vinyl-2-pyrrolidone) (PVP) and multi-walled carbon nanotubes (MWNTs) via ultrasonic assisted solution free radical polymerization, i.e., P(MAA-co-MMA)/PVP/MWNTs nanocomposites. The morphology, glassy-state storage modulus, thermal behavior and swelling characteristics of P(MAA-co-MMA)/PVP/MWNTs nanocomposites were investigated. Scanning electron micrographs (SEM) revealed that MWNTs at low concentration could be uniformly dispersed into P(MAA-co-MMA)/PVP blends. With increasing MWNTs weight fraction, the average glassy-state modulus, glass transition temperatures and decomposition temperature of the nanocomposites increased, but their swelling characteristics decreased. (author)

  10. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jilili, Jiwuer

    2016-07-13

    Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

  11. Structural and optical properties of Si-doped GaN

    OpenAIRE

    Cremades Rodríguez, Ana Isabel; Gorgens, L.; Ambacher, O.; Stutzmann, M.; Scholz, F.

    2000-01-01

    Structural and optical properties of Si-doped GaN thin films grown by metal-organic chemical vapor deposition have been studied by means of high resolution x-ray diffraction (XRD), atomic force microscopy, photoluminescence, photothermal deflection spectroscopy, and optical transmission measurements. The incorporation of silicon in the GaN films leads to pronounced tensile stress. The energy position of the neutral donor bound excitonic emission correlates with the measured stress. The stress...

  12. Structure-to-property relationships in addition cured polymers. II - Resin Tg and composite initial mechanical properties of norbornenyl cured polyimide resins

    Science.gov (United States)

    Alston, William B.

    1986-01-01

    PRM (polymerization of monomeric reactants) methodology was used to prepare thirty different polyimide oligomeric resins. Monomeric composition as well as chain length between sites of crosslinks were varied to examine their effects on glass transition temperature (Tg) of the cured/postcured resins. An almost linear correlation of Tg versus molecular distance between the crosslinks was observed. An attempt was made to correlate Tg with initial mechanical properties (flexural strength and interlaminar shear strength) of unidirectional graphite fiber composites prepared with these resins. However, the scatter in mechanical strength data prevented obtaining as clear a correlation as was observed for the structural modification/crosslink distance versus Tg. Instead, only a range of composite mechanical properties was obtained at the test temperatures studied (room temperature, 288 and 316 C). Perhaps more importantly, what did become apparent during the attempted correlation study was: (1) that PMR methodology could be used to prepare composites from resins that contain a wide variety of monomer modifications, and (2) that these composites almost invariably provided satisfactory initial mechanical properties as long as the resins selected were melt processable.

  13. Microwave-assisted hydrothermal synthesis of CePO4 nanostructures: Correlation between the structural and optical properties

    International Nuclear Information System (INIS)

    Palma-Ramírez, D.; Domínguez-Crespo, M.A.; Torres-Huerta, A.M.; Dorantes-Rosales, H.; Ramírez-Meneses, E.; Rodríguez, E.

    2015-01-01

    Highlights: • An enhancement in the hydrothermal synthesis for obtaining of CePO 4 is presented. • Microwave energy can replace the energy by convection for obtaining CePO 4 . • CePO 4 demonstrates to be an option to increase the optical properties of polymers. • Adjusting the pH, the sintering process is not necessary to obtain the desire phase. • CePO 4 morphologies undergo evolution from nanorods to semispherical nanoparticles. - Abstract: In this work, the microwave-assisted hydrothermal method is proposed as an alternative to the synthesis of cerium phosphate (CePO 4 ) nanostructures to evaluate the influence of different synthesis parameters on both the structural and optical properties. In order to reach this goal, two different sets of experiments were designed, varying the reaction temperature (130 and 180 °C), synthesis time (15 and 30 min) and sintering temperature (400 and 600 °C), maintaining a constant pH = 3. Thereafter, two experimental conditions were selected to assess changes in the properties of CePO 4 nanopowders with pH (1, 5, 9 and 11). The crystal structure and morphology of the nanostructures were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), respectively. Diffuse reflectance properties of CePO 4 with different microstructures were studied. The results demonstrated that by using the microwave-assisted hydrothermal method, the shape, size and structural phase of CePO 4 can be modulated by using relatively low synthesis temperatures and short reaction times, and depending on pH, a sintering process is not needed to obtain either a desired phase or size. Under the selected experimental conditions, the materials underwent an evolution from nanorods to semispherical nanoparticles, accompanied by a phase transition from hexagonal to monoclinic

  14. Electronic and structural properties of MgS and CaS

    International Nuclear Information System (INIS)

    Madu, C.A.; Onwuagba, B.N.

    2005-12-01

    The electronic and structural properties of MgS and CaS rocksalt structure are studied with the first principle full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The exchange-correlation potential was calculated within the Generalized Gradient Approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE-GGA) scheme. The scalar relativistic approach was adopted for the valence states, whereas the core states are treated fully relativistically. Energy band structures, density of states and structural parameters of both compounds are presented and discussed in context with the available theoretical and experimental studies. Our results are good and show reasonable agreement with previous results even though sufficient experimental values are not available for more realistic comparison. (author)

  15. Rationalizing the photophysical properties of BODIPY laser dyes via aromaticity and electron-donor-based structural perturbations

    Energy Technology Data Exchange (ETDEWEB)

    Waddell, Paul G.; Liu, Xiaogang; Zhao, Teng; Cole, Jacqueline M.

    2015-05-01

    The absorption and fluorescence properties of six boron dipyrromethene (BODIPY) laser dyes with simple non-aromatic substituents are rationalized by relating them to observable structural perturbations within the molecules of the dyes. An empirical relationship involving the structure and the optical properties is derived using a combination of single-crystal X-ray diffraction data, quantum chemical calculations and electronic constants: i.e. the tendency of the pyrrole bond lengths towards aromaticity and the UV-vis absorption and fluorescence wavelengths correlating with the electron-donor properties of the substituents. The effect of molecular conformation on the solid-state optical properties of the dyes is also discussed. The findings in this study also demonstrate the usefulness and limitations of using crystal structure data to develop structure-property relationships in this class of optical materials, contributing to the growing effort to design optoelectronic materials with tunable properties via molecular engineering.

  16. Determinants of Functional and Structural Properties of Large Arteries in Healthy Individuals

    Energy Technology Data Exchange (ETDEWEB)

    Tolezani, Elaine Cristina; Costa-Hong, Valéria, E-mail: hong.valeria@gmail.com; Correia, Gustavo; Mansur, Alfredo José; Drager, Luciano Ferreira; Bortolotto, Luiz Aparecido [Instituto do Coração, Hospital das Clínicas, Faculdade de Medicina, Universidade de São Paulo, São Paulo, SP (Brazil)

    2014-11-15

    Changes in the properties of large arteries correlate with higher cardiovascular risk. Recent guidelines have included the assessment of those properties to detect subclinical disease. Establishing reference values for the assessment methods as well as determinants of the arterial parameters and their correlations in healthy individuals is important to stratify patients. To assess, in healthy adults, the distribution of the values of pulse wave velocity, diameter, intima-media thickness and relative distensibility of the carotid artery, in addition to assessing the demographic and clinical determinants of those parameters and their correlations. This study evaluated 210 individuals (54% women; mean age, 44 ± 13 years) with no evidence of cardiovascular disease. The carotid-femoral pulse wave velocity was measured with a Complior{sup ®} device. The functional and structural properties of the carotid artery were assessed by using radiofrequency ultrasound. The means of the following parameters were: pulse wave velocity, 8.7 ± 1.5 m/s; diameter, 6,707.9 ± 861.6 μm; intima-media thickness, 601 ± 131 μm; relative distensibility, 5.3 ± 2.1%. No significant difference related to sex or ethnicity was observed. On multiple linear logistic regression, the factors independently related to the vascular parameters were: pulse wave velocity, to age (p < 0.01) and triglycerides (p = 0.02); intima-media thickness, to age (p < 0.01); diameter, to creatinine (p = 0.03) and age (p = 0.02); relative distensibility, to age (p < 0.01) and systolic and diastolic blood pressures (p = 0.02 and p = 0.01, respectively). Pulse wave velocity showed a positive correlation with intima media thickness (p < 0.01) and with relative distensibility (p < 0.01), while diameter showed a positive correlation with distensibility (p = 0.03). In healthy individuals, age was the major factor related to aortic stiffness, while age and diastolic blood pressure related to the carotid functional measure

  17. Determinants of Functional and Structural Properties of Large Arteries in Healthy Individuals

    International Nuclear Information System (INIS)

    Tolezani, Elaine Cristina; Costa-Hong, Valéria; Correia, Gustavo; Mansur, Alfredo José; Drager, Luciano Ferreira; Bortolotto, Luiz Aparecido

    2014-01-01

    Changes in the properties of large arteries correlate with higher cardiovascular risk. Recent guidelines have included the assessment of those properties to detect subclinical disease. Establishing reference values for the assessment methods as well as determinants of the arterial parameters and their correlations in healthy individuals is important to stratify patients. To assess, in healthy adults, the distribution of the values of pulse wave velocity, diameter, intima-media thickness and relative distensibility of the carotid artery, in addition to assessing the demographic and clinical determinants of those parameters and their correlations. This study evaluated 210 individuals (54% women; mean age, 44 ± 13 years) with no evidence of cardiovascular disease. The carotid-femoral pulse wave velocity was measured with a Complior ® device. The functional and structural properties of the carotid artery were assessed by using radiofrequency ultrasound. The means of the following parameters were: pulse wave velocity, 8.7 ± 1.5 m/s; diameter, 6,707.9 ± 861.6 μm; intima-media thickness, 601 ± 131 μm; relative distensibility, 5.3 ± 2.1%. No significant difference related to sex or ethnicity was observed. On multiple linear logistic regression, the factors independently related to the vascular parameters were: pulse wave velocity, to age (p < 0.01) and triglycerides (p = 0.02); intima-media thickness, to age (p < 0.01); diameter, to creatinine (p = 0.03) and age (p = 0.02); relative distensibility, to age (p < 0.01) and systolic and diastolic blood pressures (p = 0.02 and p = 0.01, respectively). Pulse wave velocity showed a positive correlation with intima media thickness (p < 0.01) and with relative distensibility (p < 0.01), while diameter showed a positive correlation with distensibility (p = 0.03). In healthy individuals, age was the major factor related to aortic stiffness, while age and diastolic blood pressure related to the carotid functional measure. The

  18. Determinants of Functional and Structural Properties of Large Arteries in Healthy Individuals

    Directory of Open Access Journals (Sweden)

    Elaine Cristina Tolezani

    2014-11-01

    Full Text Available Background: Changes in the properties of large arteries correlate with higher cardiovascular risk. Recent guidelines have included the assessment of those properties to detect subclinical disease. Establishing reference values for the assessment methods as well as determinants of the arterial parameters and their correlations in healthy individuals is important to stratify patients. Objective: To assess, in healthy adults, the distribution of the values of pulse wave velocity, diameter, intima-media thickness and relative distensibility of the carotid artery, in addition to assessing the demographic and clinical determinants of those parameters and their correlations. Methods: This study evaluated 210 individuals (54% women; mean age, 44 ± 13 years with no evidence of cardiovascular disease. The carotid-femoral pulse wave velocity was measured with a Complior® device. The functional and structural properties of the carotid artery were assessed by using radiofrequency ultrasound. Results: The means of the following parameters were: pulse wave velocity, 8.7 ± 1.5 m/s; diameter, 6,707.9 ± 861.6 μm; intima-media thickness, 601 ± 131 μm; relative distensibility, 5.3 ± 2.1%. No significant difference related to sex or ethnicity was observed. On multiple linear logistic regression, the factors independently related to the vascular parameters were: pulse wave velocity, to age (p < 0.01 and triglycerides (p = 0.02; intima-media thickness, to age (p < 0.01; diameter, to creatinine (p = 0.03 and age (p = 0.02; relative distensibility, to age (p < 0.01 and systolic and diastolic blood pressures (p = 0.02 and p = 0.01, respectively. Pulse wave velocity showed a positive correlation with intima media thickness (p < 0.01 and with relative distensibility (p < 0.01, while diameter showed a positive correlation with distensibility (p = 0.03. Conclusion: In healthy individuals, age was the major factor related to aortic stiffness, while age and diastolic

  19. Microstructure characterization and magnetic properties of nano structured materials

    Energy Technology Data Exchange (ETDEWEB)

    Sun, X.C

    2000-07-01

    The present thesis deals with the unique microstructural properties and their novel magnetic properties of core-shell Ni-Ce nano composite particles, carbon encapsulated Fe, Co, and Ni nanoparticles and the nano crystallization behavior of typical ferromagnetic Fe{sub 78}Si{sub 9}B{sub 13} ribbons. These properties have intensively been investigated by high resolution transmission electron microscopy (HREM), X-ray diffraction (XRD), scanning electron microscopy (Sem), X-ray energy dispersive spectroscopy [eds.]; selected area electron diffraction pattern (SAED), Ft-IR, differential scanning calorimeter (DSC). In addition, magnetic moments measurements at different temperatures and applied fields have been performed by transmission Moessbauer spectroscopy, superconducting quantum interference device magnetometer (SQUID), and vibrating sample magnetometer (VSM). The present studies may provide the insights for the better understanding of the correlation between the unique microstructure and novel magnetic properties for several magnetic nano structured materials. (Author)

  20. CORRELATION BETWEEN INTELLECTUAL PROPERTY AND SCIENTIFIC ACTIVITY

    Directory of Open Access Journals (Sweden)

    Nataliia Shust

    2017-07-01

    Full Text Available Purpose: The article is dedicated to the analysis of legal nature and peculiarities of optimal correlation between the notions of intellectual property and scientific activity. Nowadays intellectual property as institution goes through the period of establishment in Ukraine. As the Soviet system of civil law was based on recognition and regulation of authors’ rights for the authors of scientific works, discoveries, inventions and innovation proposals as the ones having mainly relative, i.e. legally mandatory, but not absolute character.  Getting started to define the notion of intellectual property and intellectual property right in the system of interaction with scientific activity, it is important to say that such notion as “intellectual property” still needs enhancement. Its imperfection is due to the fact that this kind of property implies being formed by intellectual efforts of the author of scientific work, but legally it is processed with the help of documents that guarantee property right. Methods. General scientific method, philosophical method, specially-legal method of scientific research, system analysis method. Results: It is important to emphasize that not every result of scientific or creative work can become the object of intellectual property right, but the one that corresponds with law. Any scientific work falls within the purview of law if it corresponds with law demands. Scientific and technical results obtain legal protection only in case of appropriate qualification established by specific agency of State administration and issuement of law-enforcement document being limited by the territory of Ukraine. Protection of rights on the territory of other countries is realized only on the basis of correspondent international conventions and treaties. Discussion: Advanced modern countries realized the meaning and importance of usage and proper protection of creative and scientific work results known as

  1. Elucidation of the structure-property relationship of p-type organic semiconductors through rapid library construction via a one-pot, Suzuki-Miyaura coupling reaction.

    Science.gov (United States)

    Fuse, Shinichiro; Matsumura, Keisuke; Wakamiya, Atsushi; Masui, Hisashi; Tanaka, Hiroshi; Yoshikawa, Susumu; Takahashi, Takashi

    2014-09-08

    The elucidation of the structure-property relationship is an important issue in the development of organic electronics. Combinatorial synthesis and the evaluation of systematically modified compounds is a powerful tool in the work of elucidating structure-property relationships. In this manuscript, D-π-A structure, 32 p-type organic semiconductors were rapidly synthesized via a one-pot, Suzuki-Miyaura coupling with subsequent Knoevenagel condensation. Evaluation of the solubility and photovoltaic properties of the prepared compounds revealed that the measured solubility was strongly correlated with the solubility parameter (SP), as reported by Fedors. In addition, the SPs were correlated with the Jsc of thin-film organic solar cells prepared using synthesized compounds. Among the evaluated photovoltaic properties of the solar cells, Jsc and Voc had strong correlations with the photoconversion efficiency (PCE).

  2. Relationships between chemical structure, mechanical properties and materials processing in nanopatterned organosilicate fins

    Directory of Open Access Journals (Sweden)

    Gheorghe Stan

    2017-04-01

    Full Text Available The exploitation of nanoscale size effects to create new nanostructured materials necessitates the development of an understanding of relationships between molecular structure, physical properties and material processing at the nanoscale. Numerous metrologies capable of thermal, mechanical, and electrical characterization at the nanoscale have been demonstrated over the past two decades. However, the ability to perform nanoscale molecular/chemical structure characterization has only been recently demonstrated with the advent of atomic-force-microscopy-based infrared spectroscopy (AFM-IR and related techniques. Therefore, we have combined measurements of chemical structures with AFM-IR and of mechanical properties with contact resonance AFM (CR-AFM to investigate the fabrication of 20–500 nm wide fin structures in a nanoporous organosilicate material. We show that by combining these two techniques, one can clearly observe variations of chemical structure and mechanical properties that correlate with the fabrication process and the feature size of the organosilicate fins. Specifically, we have observed an inverse correlation between the concentration of terminal organic groups and the stiffness of nanopatterned organosilicate fins. The selective removal of the organic component during etching results in a stiffness increase and reinsertion via chemical silylation results in a stiffness decrease. Examination of this effect as a function of fin width indicates that the loss of terminal organic groups and stiffness increase occur primarily at the exposed surfaces of the fins over a length scale of 10–20 nm. While the observed structure–property relationships are specific to organosilicates, we believe the combined demonstration of AFM-IR with CR-AFM should pave the way for a similar nanoscale characterization of other materials where the understanding of such relationships is essential.

  3. Property and process correlations for iron-enriched basalt waste forms

    International Nuclear Information System (INIS)

    Grandy, J.D.; Eddy, T.L.; Anderson, G.L.

    1993-02-01

    Correlations of thermodynamic properties and process parameters of high-temperature slag for a range of compositions of iron-enriched basalt are presented. The quantification of the properties of this complex mixture can assist in the design and monitoring of high-temperature melting systems for the treatment of radioactive and hazardous wastes at the Idaho National Engineering Laboratory. The buried and stored wastes at the INEL Radioactive Waste Management Complex have a similar composition to iron-enriched basalt after oxidation of organics. The properties correlated are the viscosity, electrical conductivity, refractory corrosion, and recrystallization temperature. The correlations are expressed as a function of input waste-soil mixture composition, alkali concentration, and slag temperature. An application to determine the effect of alkali flux on slag temperature, leach rate, and volume reduction is presented. Though the correlations are for mixtures of soil and waste with average transuranic-contaminated waste compositions, it appears that good approximations for other waste streams and glass-ceramic waste forms can be obtained because of similarities in composition

  4. Selective correlations in finite quantum systems and the Desargues property

    Science.gov (United States)

    Lei, C.; Vourdas, A.

    2018-06-01

    The Desargues property is well known in the context of projective geometry. An analogous property is presented in the context of both classical and Quantum Physics. In a classical context, the Desargues property implies that two logical circuits with the same input show in their outputs selective correlations. In general their outputs are uncorrelated, but if the output of one has a particular value, then the output of the other has another particular value. In a quantum context, the Desargues property implies that two experiments each of which involves two successive projective measurements have selective correlations. For a particular set of projectors, if in one experiment the second measurement does not change the output of the first measurement, then the same is true in the other experiment.

  5. Poly(methacrylic acid)-Coated Gold Nanoparticles: Functional Platforms for Theranostic Applications.

    Science.gov (United States)

    Yilmaz, Gokhan; Demir, Bilal; Timur, Suna; Becer, C Remzi

    2016-09-12

    The integration of drugs with nanomaterials have received significant interest in the efficient drug delivery systems. Conventional treatments with therapeutically active drugs may cause undesired side effects and, thus, novel strategies to perform these treatments with a combinatorial approach of therapeutic modalities are required. In this study, polymethacrylic acid coated gold nanoparticles (AuNP-PMAA), which were synthesized with reversible addition-fragmentation chain transfer (RAFT) polymerization, were combined with doxorubicin (DOX) as a model anticancer drug by creating a pH-sensitive hydrazone linkage in the presence of cysteine (Cys) and a cross-linker. Drug-AuNP conjugates were characterized via spectrofluorimetry, dynamic light scattering and zeta potential measurements as well as X-ray photoelectron spectroscopy. The particle size of AuNP-PMAA and AuNP-PMAA-Cys-DOX conjugate were calculated as found as 104 and 147 nm, respectively. Further experiments with different pH conditions (pH 5.3 and 7.4) also showed that AuNP-PMAA-Cys-DOX conjugate could release the DOX in a pH-sensitive way. Finally, cell culture applications with human cervix adenocarcinoma cell line (HeLa cells) demonstrated effective therapeutic impact of the final conjugate for both chemotherapy and radiation therapy by comparing free DOX and AuNP-PMAA independently. Moreover, cell imaging study was also an evidence that AuNP-PMAA-Cys-DOX could be a beneficial candidate as a diagnostic agent.

  6. Surface-functionalized polymethacrylic acid based hydrogel microparticles for oral drug delivery.

    Science.gov (United States)

    Sajeesh, S; Bouchemal, K; Sharma, C P; Vauthier, C

    2010-02-01

    Aim of the present work was to develop novel thiol-functionalized hydrogel microparticles based on poly(methacrylic acid)-chitosan-poly(ethylene glycol) (PCP) for oral drug delivery applications. PCP microparticles were prepared by a modified ionic gelation process in aqueous medium. Thiol modification of surface carboxylic acid groups of PCP micro particles was carried out by coupling l-cysteine with a water-soluble carbodiimide. Ellman's method was adopted to quantify the sulfhydryl groups, and dynamic light-scattering technique was used to measure the average particle size. Cytotoxicity of the modified particles was evaluated on Caco 2 cells by MTT assay. Effect of thiol modification on permeability of paracellular marker fluorescence dextran (FD4) was evaluated on Caco 2 cell monolayers and freshly excised rat intestinal tissue with an Ussing chamber set-up. Mucoadhesion experiments were carried out by an ex vivo bioadhesion method with excised rat intestinal tissue. The average size of the PCP microparticles was increased after thiol modification. Thiolated microparticles significantly improved the paracellular permeability of FD4 across Caco 2 cell monolayers, with no sign of toxicity. However, the efficacy of thiolated system remained low when permeation experiments were carried out across excised intestinal membrane. This was attributed to the high adhesion of the thiolated particles on the gut mucosa. Nevertheless, it can be concluded that surface thiolation is an interesting strategy to improve paracellular permeability of hydrophilic macromolecules. Copyright (c) 2009 Elsevier B.V. All rights reserved.

  7. Structure-property relationships in halogenbenzoic acids: Thermodynamics of sublimation, fusion, vaporization and solubility.

    Science.gov (United States)

    Zherikova, Kseniya V; Svetlov, Aleksey A; Kuratieva, Natalia V; Verevkin, Sergey P

    2016-10-01

    Temperature dependences of vapor pressures for 2-, 3-, and 4-bromobenzoic acid, as well as for five isomeric bromo-methylbenzoic acids were studied by the transpiration method. Melting temperatures and enthalpies of fusion for all isomeric bromo-methylbenzoic acids and 4-bromobenzoic acid were measured with a DSC. The molar enthalpies of sublimation and vaporization were derived. These data together with results available in the literature were collected and checked for internal consistency using a group-additivity procedure and results from X-ray structural diffraction studies. Specific (hydrogen bonding) interactions in the liquid and in the crystal phase of halogenbenzoic acids were quantified based on experimental values of vaporization and sublimation enthalpies. Structure-property correlations of solubilities of halogenobenzoic acids with sublimation pressures and sublimation enthalpies were developed and solubilities of bromo-benzoic acids were estimated. These new results resolve much of the ambiguity in the available thermochemical and solubility data on bromobenzoic acids. The approach based on structure property correlations can be applied for the assessment of water solubility of sparingly soluble drugs. Copyright © 2016 Elsevier Ltd. All rights reserved.

  8. The correlation between the length of repetitive domain and mechanical properties of the recombinant flagelliform spidroin

    Directory of Open Access Journals (Sweden)

    Xue Li

    2017-03-01

    Full Text Available Spider silk is an attractive biopolymer with numerous potential applications due to its remarkable characteristics. Among the six categories of spider silks, flagelliform (Flag spider silk possesses longer and more repetitive core domains than others, therefore performing the highest extensibility. To investigate the correlation between the recombinant spidroin size and the synthetic fiber properties, four recombinant proteins with different sizes [N-Scn-C (n=1-4] were constructed and expressed using IMPACT system. Subsequently, different recombinant spidroins were spun into fibers through wet-spinning via a custom-made continuous post-drawing device. Mechanical tests of the synthetic fibers with four parameters (maximum stress, maximum extension, Young's modulus and toughness demonstrated that the extensibility of the fibers showed a positive correlation with spidroin size, consequently resulting in the extensibility of N-Sc4-C fiber ranked the highest (58.76% among four fibers. Raman data revealed the relationship between secondary structure content and mechanical properties. The data here provide a deeper insight into the relationship between the function and structure of Flag silk for future design of artificial fibers.

  9. Correlated electronic properties of different SrIrO{sub 3}/SrTiO{sub 3} heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Kraberger, Gernot J.; Aichhorn, Markus [Institute of Theoretical and Computational Physics, NAWI Graz, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)

    2016-07-01

    Strontium iridates are materials that combine strong electronic correlations with pronounced spin-orbit coupling, giving rise to fascinating physical properties. Strategies to purposefully influence and design these materials are a crucial step to further advance this field. A highly promising candidate for achieving this goal is the formation of heterostructures with other materials. Motivated by this quest, we perform calculations within the DFT+DMFT framework to investigate how the geometry of heterostructures of perovskite SrIrO{sub 3} with SrTiO{sub 3} influences their correlated electronic structure. We explore the differences between (001)- and (111)-stacked heterostructures, where the latter are particularly interesting because they form buckled honeycomb lattices that have non-trivial topological properties. For the (001)-heterostructures the effect of varying the thickness of the SrIrO{sub 3} layers, and thus their effective dimensionality, are studied. As an important ingredient we have to consider the effect of lattice distortions - in the form of a rotation of the oxygen cages - on the electronic correlations. We argue how the interplay of all these factors together allows a targeted modification of the electronic properties of the material.

  10. Correlation between substrate bias, growth process and structural properties of phosphorus incorporated tetrahedral amorphous carbon films

    International Nuclear Information System (INIS)

    Liu Aiping; Zhu Jiaqi; Han Jiecai; Wu Huaping; Jia Zechun

    2007-01-01

    We investigate the growth process and structural properties of phosphorus incorporated tetrahedral amorphous carbon (ta-C:P) films which are deposited at different substrate biases by filtered cathodic vacuum arc technique with PH 3 as the dopant source. The films are characterized by X-ray photoelectron spectroscopy (XPS), atomic force microscopy, Raman spectroscopy, residual stress measurement, UV/VIS/NIR absorption spectroscopy and temperature-dependent conductivity measurement. The atomic fraction of phosphorus in the films as a function of substrate bias is obtained by XPS analysis. The optimum bias for phosphorus incorporation is about -80 V. Raman spectra show that the amorphous structures of all samples with atomic-scaled smooth surface are not remarkably changed when PH 3 is implanted, but some small graphitic crystallites are formed. Moreover, phosphorus impurities and higher-energetic impinging ions are favorable for the clustering of sp 2 sites dispersed in sp 3 skeleton and increase the level of structural ordering for ta-C:P films, which further releases the compressive stress and enhances the conductivity of the films. Our analysis establishes an interrelationship between microstructure, stress state, electrical properties, and substrate bias, which helps to understand the deposition mechanism of ta-C:P films

  11. Characteristics of a normoxic polymethacrylic acid gel dosimeter for a 72-MeV proton beam

    Energy Technology Data Exchange (ETDEWEB)

    Bong, Jihye [Department of Medical Physics, Kyonggi University, Suwon 443-760 (Korea, Republic of); Shin, Dongho [Proton Therapy Center, National Cancer Center, Goyang 410-769 (Korea, Republic of); Kwon, Soo-Il, E-mail: sikwon@kyonggi.ac.kr [Department of Medical Physics, Kyonggi University, Suwon 443-760 (Korea, Republic of)

    2014-01-21

    The characteristics of a normoxic polymethacrylic acid gel dosimeter for a 72-MeV proton beam were evaluated. A polymer gel dosimeter was synthesized using gelatin, methacrylic acid, hydroquinone, tetrakis(hydroxymethyl) phosphonium chloride, and highly purified distilled water. The dosimeter was manufactured by placement in a polyethylene (PE) container. Irradiated dosimeters were analyzed to determine the transverse relaxation time (T2) using a 1.5-T MRI. A calibration curve was obtained as a function of the absorbed dose. A Bragg curve made by irradiating the gel with mono-energy was compared with the results for a parallel plate ionization chamber. The spread-out Bragg peak (SOBP) range and distal dose fall-off (DDF) were comparatively analyzed by comparing the irradiated gel with a spread-out Bragg peak against with the ion chamber. Lastly, the gel's usefulness as a dosimeter for therapeutic radiation quality assurance was evaluated by obtaining its practical field size, flatness, and symmetry, through comparison of the profiles of the gel and ion chamber.

  12. TRANSPORT PROPERTIES OF THE STRONGLY CORRELATED SYSTEMS

    Directory of Open Access Journals (Sweden)

    T.Domanski

    2004-01-01

    Full Text Available The transport properties of various systems are studied here in the context of three different models. These are: - the disordered Hubbard model applicable to correlated binary alloys with a general disorder, - the Anderson model used in describing the Kondo physics of a quantum dot connected to the external superconducting leads, and - the Ranninger-Robaszkiewicz model applied to the study of optical properties of the system with preformed electron pairs above the temperature of transition to the superconducting state. We calculate the density of states, specific heat, the Wilson ratio and conductivity of the correlated binary alloy with off-diagonal disorder. We investigate the conditions under which the Kondo peak appears in the density of states and in the conductance of a dot coupled to the external superconducting leads. We analyze the effect of the pseudogap on the optical spectra in the high temperature superconductors described by the boson-fermion model.

  13. Correlation of Coronal Plasma Properties and Solar Magnetic Field in a Decaying Active Region

    Science.gov (United States)

    Ko, Yuan-Kuen; Young, Peter R.; Muglach, Karin; Warren, Harry P.; Ugarte-Urra, Ignacio

    2016-01-01

    We present the analysis of a decaying active region observed by the EUV Imaging Spectrometer on Hinode during 2009 December 7-11. We investigated the temporal evolution of its structure exhibited by plasma at temperatures from 300,000 to 2.8 million degrees, and derived the electron density, differential emission measure, effective electron temperature, and elemental abundance ratios of Si/S and Fe/S (as a measure of the First Ionization Potential (FIP) Effect). We compared these coronal properties to the temporal evolution of the photospheric magnetic field strength obtained from the Solar and Heliospheric Observatory Michelson Doppler Imager magnetograms. We find that, while these coronal properties all decreased with time during this decay phase, the largest change was at plasma above 1.5 million degrees. The photospheric magnetic field strength also decreased with time but mainly for field strengths lower than about 70 Gauss. The effective electron temperature and the FIP bias seem to reach a basal state (at 1.5 x 10(exp 6) K and 1.5, respectively) into the quiet Sun when the mean photospheric magnetic field (excluding all areas <10 G) weakened to below 35 G, while the electron density continued to decrease with the weakening field. These physical properties are all positively correlated with each other and the correlation is the strongest in the high-temperature plasma. Such correlation properties should be considered in the quest for our understanding of how the corona is heated. The variations in the elemental abundance should especially be considered together with the electron temperature and density.

  14. Determination of complex formation constants by phase sensitive alternating current polarography: Cadmium-polymethacrylic acid and cadmium-polygalacturonic acid.

    Science.gov (United States)

    Garrigosa, Anna Maria; Gusmão, Rui; Ariño, Cristina; Díaz-Cruz, José Manuel; Esteban, Miquel

    2007-10-15

    The use of phase sensitive alternating current polarography (ACP) for the evaluation of complex formation constants of systems where electrodic adsorption is present has been proposed. The applicability of the technique implies the previous selection of the phase angle where contribution of capacitive current is minimized. This is made using Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) in the analysis of ACP measurements at different phase angles. The method is checked by the study of the complexation of Cd by polymethacrylic (PMA) and polygalacturonic (PGA) acids, and the optimal phase angles have been ca. -10 degrees for Cd-PMA and ca. -15 degrees for Cd-PGA systems. The goodness of phase sensitive ACP has been demonstrated comparing the determined complex formation constants with those obtained by reverse pulse polarography, a technique that minimizes the electrode adsorption effects on the measured currents.

  15. Study of rare earth local moment magnetism and strongly correlated phenomena in various crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Tai [Iowa State Univ., Ames, IA (United States)

    2016-12-17

    Benefiting from unique properties of 4f electrons, rare earth based compounds are known for offering a versatile playground for condensed matter physics research as well as industrial applications. This thesis focuses on three specific examples that further explore the rare earth local moment magnetism and strongly correlated phenomena in various crystal structures.

  16. Porous Materials - Structure and Properties

    DEFF Research Database (Denmark)

    Nielsen, Anders

    1997-01-01

    The paper presents some viewpoints on the description of the pore structure and the modelling of the properties of the porous building materials. Two examples are given , where it has been possible to connect the pore structure to the properties: Shrinkage of autoclaved aerated concrete...

  17. Machine learning for the structure-energy-property landscapes of molecular crystals.

    Science.gov (United States)

    Musil, Félix; De, Sandip; Yang, Jack; Campbell, Joshua E; Day, Graeme M; Ceriotti, Michele

    2018-02-07

    Molecular crystals play an important role in several fields of science and technology. They frequently crystallize in different polymorphs with substantially different physical properties. To help guide the synthesis of candidate materials, atomic-scale modelling can be used to enumerate the stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Here we show how a recently-developed machine-learning (ML) framework can be used to achieve inexpensive and accurate predictions of the stability and properties of polymorphs, and a data-driven classification that is less biased and more flexible than typical heuristic rules. We discuss, as examples, the lattice energy and property landscapes of pentacene and two azapentacene isomers that are of interest as organic semiconductor materials. We show that we can estimate force field or DFT lattice energies with sub-kJ mol -1 accuracy, using only a few hundred reference configurations, and reduce by a factor of ten the computational effort needed to predict charge mobility in the crystal structures. The automatic structural classification of the polymorphs reveals a more detailed picture of molecular packing than that provided by conventional heuristics, and helps disentangle the role of hydrogen bonded and π-stacking interactions in determining molecular self-assembly. This observation demonstrates that ML is not just a black-box scheme to interpolate between reference calculations, but can also be used as a tool to gain intuitive insights into structure-property relations in molecular crystal engineering.

  18. Correlation of the microstructure with viscosity and textural properties during milk fermentation by kombucha inoculum

    Directory of Open Access Journals (Sweden)

    Vukić Vladimir R.

    2014-01-01

    Full Text Available The aim of this study was to examine the changes in the microstructure, textural properties and viscosity of the gel formed during milk fermentation with kombucha inoculum and to establish a relationship between the microstructure and these properties. The values of the analyzed characteristics were measured during the gelation at 42°C at the following pHs: 5.4, 5.1, 4.8 and 4.6. The microstructure analysis revealed disappearance of coarse cluster structure and appearance of finer casein micelles network during fermentation. The obtained results showed significant differences in them viscosity and textural properties during fermentation, which is in accordance with their microstructure. The correlation of the examined properties and microstructure of the gel was established. [Projekat Ministarstva nauke Republike Srbije, br. 46009

  19. A study of extraction of oil through a polymer flooding method

    Energy Technology Data Exchange (ETDEWEB)

    Aliyev, V.S.; Agazade, A.D.; Asadov, Z.G.; Yusubov, A.Yu.

    1983-01-01

    A number of representatives of water soluble acrylic polymers is synthesized. These include polyacrylamine (PAA), methylated polyacrylamine, polymethacrylic acid (PMAK) and its alkaline salts. The oil extracting properties of the synthesized polymers are studied in a laboratory installation. The effectiveness for extracting Romaninsk oil of solutions of polyacrylamine, methylated polyacrylamine and polymethacrylic acid in alkaline stratum water (the effect is 12 to 17 percent) is shown. It is established that the solutions of alkaline (sodium, potassium, and ammonium) salts of polymethacrylic acid in fresh water have good extracting capabilities as compared to light Balakhansk oil. The effect is 14 to 19 percent.

  20. Material properties requirements for LMFBR structural design: General considerations and data needs

    Energy Technology Data Exchange (ETDEWEB)

    Pugh, C E [Oak Ridge National Laboratory, Oak Ridge, TN (United States); Purdy, C M [U.S. Energy Research and Development Administration (United States)

    1977-07-01

    A statement is given of material properties information needed in connection with the structural design technology for liquid-metal fast breeder reactor (LMFBR) primary circuit components. Implementation of current analysis methods and criteria is considered with an emphasis on data and data correlations for performing elastic-plastic and creep analyses, for establishing allowable stress limits, and for computing creep-fatigue damage. Further development of the technology is discussed in relation to properties information. Emphasis is placed on improved constitutive equations for representing inelastic material behavior, on procedures for treating time-dependent fatigue, and on criteria for creep rupture. The properties are generally discussed without regard to specific alloys, since most categories of information are needed for each major structural material. Some sample experimental results are given for type 304 stainless steel and 2 1/4 Cr-1 Mo steel. (author)

  1. Material properties requirements for LMFBR structural design: general considerations and data needs

    International Nuclear Information System (INIS)

    Pugh, C.E.; Purdy, C.M.

    1977-01-01

    A statement is given of material properties information needed in connection with the structural design technology for liquid-metal fast breeder reactor (LMFBR) primary circuit components. Implementation of current analysis methods and criteria is considered with an emphasis on data and data correlations for performing elastic-plastic and creep analyses, for establishing allowable stress limits, and for computing creep-fatigue damage. Further development of the technology is discussed in relation to properties information. Emphasis is placed on improved constitutive equations for representing inelastic material behavior, on procedures for treating time-dependent fatigue, and on criteria for creep rupture. The properties are generally discussed without regard to specific alloys, since most categories of information are needed for each major structural material. Some sample experimental results are given for type 304 stainless steel and 2 1 / 4 Cr-1 Mo steel

  2. Nonlinear phononics and structural control of strongly correlated materials

    Energy Technology Data Exchange (ETDEWEB)

    Mankowsky, Roman

    2016-01-20

    Mid-infrared light pulses can be used to resonantly excite infrared-active vibrational modes for the phase control of strongly correlated materials on subpicosecond timescales. As the energy is transferred directly into atomic motions, dissipation into the electronic system is reduced, allowing for the emergence of unusual low energy collective properties. Light-induced superconductivity, insulator-metal transitions and melting of magnetic order demonstrate the potential of this method. An understanding of the mechanism, by which these transitions are driven, is however missing. The aim of this work is to uncover this process by investigating the nonlinear lattice dynamics induced by the excitation and to elucidate their contribution to the modulation of collective properties of strongly correlated materials. The first signature of nonlinear lattice dynamics was reported in the observation of coherent phonon oscillations, resonant with the excitation of an infrared-active phonon mode in a manganite. This nonlinear phononic coupling can be described within a model, which predicts not only oscillatory coherent phonons dynamics but also directional atomic displacements along the coupled modes on average, which could cause the previously observed transitions. We verified this directional response and quantified the anharmonic coupling constant by tracing the atomic motions in a time-resolved hard X-ray diffraction experiment with sub-picometer spatial and femtosecond temporal resolution. In a subsequent study, we investigated the role of nonlinear lattice dynamics in the emergence of superconductivity far above the equilibrium transition temperature, an intriguing effect found to follow lattice excitation of YBa{sub 2}Cu{sub 3}O{sub 6+x}. By combining density functional theory (DFT) calculations of the anharmonic coupling constants with time-resolved X-ray diffraction experiments, we identified a structural rearrangement, which appears and decays with the same temporal

  3. Correlation of surface contour, optoelectronic and spectroscopic properties of Cu(In,Ga)Se{sub 2} by SNOM and AFM

    Energy Technology Data Exchange (ETDEWEB)

    Neumann, Oliver; Heise, Stephan J.; Brueggemann, Rudolf; Meessen, Max; Bauer, Gottfried H. [Institute of Physics, Carl von Ossietzky University Oldenburg (Germany); Witte, Wolfram; Hariskos, Dimitrios [Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg (ZSW), Stuttgart (Germany)

    2012-07-01

    Chalcopyrite absorbers exhibit local fluctuations of structural, optical and optoelectronic properties. We study the correlation of the surface contour and the local properties such as the integrated photoluminescence (PL) yield and the splitting of the quasi-Fermi levels in a Cu(In,Ga)Se{sub 2}-based thin-film system at room temperature by AFM and spatially resolved PL measurements at the identical position with a scanning near-field optical microscope (SNOM). The Cu(In,Ga)Se{sub 2} layer is deposited on glass, etched with bromine-methanol to smooth the surface for a more homogeneous incoupling of laser light, and passivated with cadmium sulfide. Our measurements reveal a high structural correlation between surface contour, integrated PL yield and quasi-Fermi level splitting. Additionally, we observe trenches in the surface contour which correspond to a dip or to a peak in the splitting of the quasi-Fermi levels and integrated PL yield. Furthermore some trenches show spectral variation of the PL compared to their direct environment. We discuss these observations with respect to the optoelectronic property and the composition of the absorber.

  4. Physical properties of naked DNA influence nucleosome positioning and correlate with transcription start and termination sites in yeast

    Directory of Open Access Journals (Sweden)

    Soler-López Montserrat

    2011-10-01

    Full Text Available Abstract Background In eukaryotic organisms, DNA is packaged into chromatin structure, where most of DNA is wrapped into nucleosomes. DNA compaction and nucleosome positioning have clear functional implications, since they modulate the accessibility of genomic regions to regulatory proteins. Despite the intensive research effort focused in this area, the rules defining nucleosome positioning and the location of DNA regulatory regions still remain elusive. Results Naked (histone-free and nucleosomal DNA from yeast were digested by microccocal nuclease (MNase and sequenced genome-wide. MNase cutting preferences were determined for both naked and nucleosomal DNAs. Integration of their sequencing profiles with DNA conformational descriptors derived from atomistic molecular dynamic simulations enabled us to extract the physical properties of DNA on a genomic scale and to correlate them with chromatin structure and gene regulation. The local structure of DNA around regulatory regions was found to be unusually flexible and to display a unique pattern of nucleosome positioning. Ab initio physical descriptors derived from molecular dynamics were used to develop a computational method that accurately predicts nucleosome enriched and depleted regions. Conclusions Our experimental and computational analyses jointly demonstrate a clear correlation between sequence-dependent physical properties of naked DNA and regulatory signals in the chromatin structure. These results demonstrate that nucleosome positioning around TSS (Transcription Start Site and TTS (Transcription Termination Site (at least in yeast is strongly dependent on DNA physical properties, which can define a basal regulatory mechanism of gene expression.

  5. Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

    Science.gov (United States)

    Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

    2016-05-01

    We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

  6. Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

    International Nuclear Information System (INIS)

    Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco; Los, Jan H.; Kühne, Thomas D.

    2016-01-01

    We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In 3 SbTe 2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge 2 Sb 2 Te 5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

  7. Definition and properties of ideal amorphous structures

    International Nuclear Information System (INIS)

    Stachurski, Z.H.

    2002-01-01

    Full text: Amorphous structure is usually defined by what it is not (ie, no crystalline peaks in XRS, no bond correlation in NMR), rather than by what it is. The interest in defining the structure of non-crystalline materials is long standing; packing geometry of spheres, molecular structure of glassy SiO 2 , or the structure of atactic polymers are prime examples. The earliest definitions of amorphous structure were in terms of a microcrystallite model of Valenkov, or continuous random network by Zachariasen. The random close packing of spheres of equal size, and an amorphous structure, composed of freely jointed linear chains of hard spheres, has been described mathematically in terms of a linear homogeneous Poisson process. This paper aims to describe some geometrical, kinematic, and topological properties of these two ideal amorphous structures, which belong to the same amorphous class. The geometry of packing is elucidated, and the use of Voronoi tessellation method for measuring the structures is described. The ideal amorphous solid has no symmetry elements; its volume can not be divided into identical unit cells. However, there is a volume element small enough to allow the distinction of its nanoscopic inhomogeneities, and sufficiently large enough to represent, accurately the overall behaviour. We define this volume element, the representative volume element. Suitable boundary conditions must be prescribed for a choice of RVE, and satisfy certain requirements. Topologically, a catchment region on the Born-Oppenheimer potential energy surface over nuclear configuration space, is defined by Mezey and Bader as an energetically stable geometry of the open region of R 3 traversed by all the trajectories which terminate at a local maximum. Two topological properties will be described: (i) the boundaries of the catchment region as a direct geometrical correspondence to the Voronoi polyhedron for a given atom in a given structure, and (ii) the constriction points

  8. Thermodynamic and structure-property study of liquid-vapor equilibrium for aroma compounds.

    Science.gov (United States)

    Tromelin, Anne; Andriot, Isabelle; Kopjar, Mirela; Guichard, Elisabeth

    2010-04-14

    Thermodynamic parameters (T, DeltaH degrees , DeltaS degrees , K) were collected from the literature and/or calculated for five esters, four ketones, two aldehydes, and three alcohols, pure compounds and compounds in aqueous solution. Examination of correlations between these parameters and the range values of DeltaH degrees and DeltaS degrees puts forward the key roles of enthalpy for vaporization of pure compounds and of entropy in liquid-vapor equilibrium of compounds in aqueous solution. A structure-property relationship (SPR) study was performed using molecular descriptors on aroma compounds to better understand their vaporization behavior. In addition to the role of polarity for vapor-liquid equilibrium of compounds in aqueous solution, the structure-property study points out the role of chain length and branching, illustrated by the correlation between the connectivity index CHI-V-1 and the difference between T and log K for vaporization of pure compounds and compounds in aqueous solution. Moreover, examination of the esters' enthalpy values allowed a probable conformation adopted by ethyl octanoate in aqueous solution to be proposed.

  9. Mechanical properties of ZTA: correlation with structural properties and influence of ageing

    Czech Academy of Sciences Publication Activity Database

    Exare, C.; Kiat, J. M.; Guiblin, N.; Petříček, Václav

    2016-01-01

    Roč. 2016, May (2016), s. 1-7, č. článku 4264062. ISSN 2090-8628 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : mechanical properties * zirconia toughened alumina * powder diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism

  10. Nanostructured rare earth doped Nb2O5: Structural, optical properties and their correlation with photonic applications

    International Nuclear Information System (INIS)

    Pereira, Rafael Ramiro; Aquino, Felipe Thomaz; Ferrier, Alban; Goldner, Philippe; Gonçalves, Rogéria R.

    2016-01-01

    In the present work, we report on a systematic study on structural and spectroscopic properties Eu 3+ and Er 3+ -doped Nb 2 O 5 prepared by sol–gel method. The Eu 3+ ions were used as structural probe to determine the symmetry sites occupied by lanthanide ions. The Eu 3+ -doped Nb 2 O 5 nanocrystalline powders were annealed at different temperatures to verify how the different Nb 2 O 5 crystalline phases affect the structure and the luminescence properties. Er 3+ -doped Nb 2 O 5 was prepared showing an intense NIR luminescence, and, visible luminescence on the green and red, deriving from upconversion process. The synthetized materials can find widespread applicability in photonics as red luminophor for white LED (with tricolor), optical amplifiers and upconverter materials. - Highlights: • Vis and NIR emission from nanostructured lanthanide doped Nb 2 O 5 . • Eu 3+ -doped Nb 2 O 5 as Red luminophor. • Multicolor tunability of intense upconversion emission from lanthanide doped Nb 2 O 5 . • Potential application as biological markers. • Broad band NIR emission.

  11. Correlation of Coronal Plasma Properties and Solar Magnetic Field in a Decaying Active Region

    Science.gov (United States)

    Ko, Yuan-Kuen; Young, Peter R.; Muglach, Karin; Warren, Harry P.; Ugarte-Urra, Ignacio

    2016-01-01

    We present the analysis of a decaying active region observed by the EUV Imaging Spectrometer on Hinode during 2009 December 7-11. We investigated the temporal evolution of its structure exhibited by plasma at temperatures from 300,000 to 2.8 million degrees, and derived the electron density, differential emission measure, effective electron temperature, and elemental abundance ratios of Si/S and Fe/S (as a measure of the First Ionization Potential (FIP) Effect). We compared these coronal properties to the temporal evolution of the photospheric magnetic field strength obtained from the Solar and Heliospheric Observatory Michelson Doppler Imager magnetograms. We find that, while these coronal properties all decreased with time during this decay phase, the largest change was at plasma above 1.5 million degrees. The photospheric magnetic field strength also decreased with time but mainly for field strengths lower than about 70 Gauss. The effective electron temperature and the FIP bias seem to reach a basal state (at 1.5 x 10(exp 6) K and 1.5, respectively) into the quiet Sun when the mean photospheric magnetic field (excluding all areas correlated with each other and the correlation is the strongest in the high-temperature plasma. Such correlation properties should be considered in the quest for our understanding of how the corona is heated. The variations in the elemental abundance should especially be considered together with the electron temperature and density.

  12. Role of temperature on static correlational properties in a spin-polarized electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Arora, Priya; Moudgil, R. K., E-mail: rkmoudgil@kuk.ac.in [Department of Physics, Kurukshetra University, Kurukshetra – 136 119 (India); Kumar, Krishan [S. D. College (Lahore), Ambala Cantt. - 133001 (India)

    2016-05-06

    We have studied the effect of temperature on the static correlational properties of a spin-polarized three-dimensional electron gas (3DEG) over a wide coupling and temperature regime. This problem has been very recently studied by Brown et al. using the restricted path-integral Monte Carlo (RPIMC) technique in the warm-dense regime. To this endeavor, we have used the finite temperature version of the dynamical mean-field theory of Singwi et al, the so-called quantum STLS (qSTLS) approach. The static density structure factor and the static pair-correlation function are calculated, and compared with the RPIMC simulation data. We find an excellent agreement with the simulation at high temperature over a wide coupling range. However, the agreement is seen to somewhat deteriorate with decreasing temperature. The pair-correlation function is found to become small negative for small electron separation. This may be attributed to the inadequacy of the mean-field theory in dealing with the like spin electron correlations in the strong-coupling domain. A nice agreement with RPIMC data at high temperature seems to arise due to weakening of both the exchange and coulomb correlations with rising temperature.

  13. Properties of the tensor correlation in He isotopes

    International Nuclear Information System (INIS)

    Myo, Takayuki; Sugimoto, Satoru; Kato, Kiyoshi; Toki, Hiroshi; Ikeda, Kiyomi

    2006-01-01

    We investigate the roles of the tensor correlation on the structures of 4,5 He. For 4 He, we take the high angular momentum states as much as possible with the 2p2h excitations of the shell model type method to describe the tensor correlation. Three specific configurations are found to be favored for the tensor correlation. This correlation is also important to describe the scattering phenomena of the 4 He+nsystem including the higher partial waves consistently

  14. Improved magnetic induction heating of nanoferrites for hyperthermia applications: Correlation with colloidal stability and magneto-structural properties

    International Nuclear Information System (INIS)

    Khot, V.M.; Salunkhe, A.B.; Ruso, J.M.; Pawar, S.H.

    2015-01-01

    Nanoferrites with compositions Mn 0.4 Zn 0.6 Fe 2 O 4 , Co 0.4 Zn 0.6 Fe 2 O 4 , Ni 0.4 Zn 0.6 Fe 2 O 4 (MZF, CZF and NZF respectively) coated with polyethylene glycol (PEG) were prepared in a single step. These nanoparticles are highly water dispersible with zeta potential values between 14 and 21 mV. Magnetic induction heating characteristics of these NPs have been studied as a function of magnetic field amplitude from 6.7 to 26.7 kA m −1 (at fixed frequency 265 kHz) and concentration of nanoparticles. Notable enhancement in specific absorption rate (334.5 W g −1 ) by CZF nanoparticles has been observed. This enhanced induction heating properties have been studied and correlated with colloidal stability and magnetostructural properties such as tuned magnetic anisotropy arising from zinc substitution. Cytotoxicity of synthesized mixed ferrites has been evaluated in vitro on HeLa cell lines using MTT assay to explore their use as heating agents in magnetic hyperthermia. - Highlights: • Magnetic nanoferrites (sizes 8–12 nm) with improved specific absorption rate (334.5 W g −1 ) at lowest particle concentration have been prepared • The results have been explained by correlating colloidal stability and magnetostructural properties such as magnetocrystalline anisotropy. • It has been shown that substitution of zinc tunes anisotropy of cobalt iron oxide within the value optimized previously in achieving high throughput in magnetic induction heating. • In vitro cytotoxicity proves nanoparticles are non-toxic suggesting their use as a potential heating agent in hyperthermia therapy

  15. Microwave-assisted hydrothermal synthesis of CePO{sub 4} nanostructures: Correlation between the structural and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Palma-Ramírez, D. [Instituto Politécnico Nacional, CICATA-Unidad Altamira, Km 14.5, Carretera Tampico-Puerto Industrial Altamira, C.P. 89600 Altamira, Tamps (Mexico); Domínguez-Crespo, M.A., E-mail: mdominguezc@ipn.mx [Instituto Politécnico Nacional, CICATA-Unidad Altamira, Km 14.5, Carretera Tampico-Puerto Industrial Altamira, C.P. 89600 Altamira, Tamps (Mexico); Torres-Huerta, A.M. [Instituto Politécnico Nacional, CICATA-Unidad Altamira, Km 14.5, Carretera Tampico-Puerto Industrial Altamira, C.P. 89600 Altamira, Tamps (Mexico); Dorantes-Rosales, H. [Instituto Politécnico Nacional, ESIQIE, Departamento de Metalurgia, C.P. 07300 México D.F. (Mexico); Ramírez-Meneses, E. [Universidad Iberoamericana, Departamento de Ingeniería y Ciencias Químicas, Prolongación Paseo de la Reforma 880, Lomas de Santa Fe, C.P. 01219 México D.F. (Mexico); Rodríguez, E. [Instituto Politécnico Nacional, CICATA-Unidad Altamira, Km 14.5, Carretera Tampico-Puerto Industrial Altamira, C.P. 89600 Altamira, Tamps (Mexico)

    2015-09-15

    Highlights: • An enhancement in the hydrothermal synthesis for obtaining of CePO{sub 4} is presented. • Microwave energy can replace the energy by convection for obtaining CePO{sub 4}. • CePO{sub 4} demonstrates to be an option to increase the optical properties of polymers. • Adjusting the pH, the sintering process is not necessary to obtain the desire phase. • CePO{sub 4} morphologies undergo evolution from nanorods to semispherical nanoparticles. - Abstract: In this work, the microwave-assisted hydrothermal method is proposed as an alternative to the synthesis of cerium phosphate (CePO{sub 4}) nanostructures to evaluate the influence of different synthesis parameters on both the structural and optical properties. In order to reach this goal, two different sets of experiments were designed, varying the reaction temperature (130 and 180 °C), synthesis time (15 and 30 min) and sintering temperature (400 and 600 °C), maintaining a constant pH = 3. Thereafter, two experimental conditions were selected to assess changes in the properties of CePO{sub 4} nanopowders with pH (1, 5, 9 and 11). The crystal structure and morphology of the nanostructures were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), respectively. Diffuse reflectance properties of CePO{sub 4} with different microstructures were studied. The results demonstrated that by using the microwave-assisted hydrothermal method, the shape, size and structural phase of CePO{sub 4} can be modulated by using relatively low synthesis temperatures and short reaction times, and depending on pH, a sintering process is not needed to obtain either a desired phase or size. Under the selected experimental conditions, the materials underwent an evolution from nanorods to semispherical nanoparticles, accompanied by a phase transition from hexagonal to monoclinic.

  16. First principal studya of structural, electronic and thermodynamic properties of KTaO3-perovskite.

    Directory of Open Access Journals (Sweden)

    Hiadsi S.

    2013-03-01

    Full Text Available The results of first-principles theoretical study of structural, elastic, electronic and thermodynamic properties of KTaO3 compound, have been performed using the full-potential linear augmented plane-wave method plus local orbitals (FP-APW+lo as implemented in the Wien2k code. The exchange-correlation energy, is treated in generalized gradient approximation (GGA using the Perdew–Burke–Ernzerhof (PBE96 and PBEsol, Perdew 2008 parameterization. Also we have used the Engel-Vosko GGA optimizes the corresponding potential for band structure calculations. The calculated equilibrium parameter is in good agreement with other works. The elastic constants were calculated by using the Mehl method. The electronic band structure of this compound has been calculated using the Angel-Vosko (EV generalized gradient approximation (GGA for the exchange correlation potential. We deduced that KTaO3-perovskite exhibit an indirect from R to Γ point. To complete the fundamental characterization of KTaO3 material we have analyzed the thermodynamic properties using the quasi-harmonic Debye model.

  17. Structure, processing, and properties of potatoes

    Science.gov (United States)

    Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; McCuen, Richard H.; Regan, Thomas M.

    1992-06-01

    The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

  18. Structure, processing, and properties of potatoes

    Science.gov (United States)

    Lloyd, Isabel K.; Kolos, Kimberly R.; Menegaux, Edmond C.; Luo, Huy; Mccuen, Richard H.; Regan, Thomas M.

    1992-01-01

    The objective of this experiment and lesson intended for high school students in an engineering or materials science course or college freshmen is to demonstrate the relation between processing, structure, and thermodynamic and physical properties. The specific objectives are to show the effect of structure and structural changes on thermodynamic properties (specific heat) and physical properties (compressive strength); to illustrate the first law of thermodynamics; to compare boiling a potato in water with cooking it in a microwave in terms of the rate of structural change and the energy consumed to 'process' the potato; and to demonstrate compression testing.

  19. AFM studies of environmental effects on nanomechanical properties and cellular structure of human hair

    International Nuclear Information System (INIS)

    Bhushan, Bharat; Chen, Nianhuan

    2006-01-01

    Characterization of cellular structure and physical and mechanical properties of hair are essential to develop better cosmetic products and advance biological and cosmetic science. Although the morphology of the cellular structure of human hair has been traditionally investigated using scanning electron microscopy and transmission electron microscopy, these techniques provide limited capability to in situ study of the physical and mechanical properties of human hair in various environments. Atomic force microscopy (AFM) overcomes these problems and can be used for characterization in ambient conditions without requiring specific sample preparations and surface treatment. In this study, film thickness, adhesive forces and effective Young's modulus of various hair surfaces were measured at different environments (humidity and temperature) using force calibration plot technique with an AFM. Torsional resonance mode phase contrast images were also taken in order to characterize the morphology and cellular structure changes of human hair at different humidity. The correlation between the nanomechanical properties and the cellular structure of hair is discussed

  20. Probing cell internalisation mechanics with polymer capsules.

    Science.gov (United States)

    Chen, Xi; Cui, Jiwei; Ping, Yuan; Suma, Tomoya; Cavalieri, Francesca; Besford, Quinn A; Chen, George; Braunger, Julia A; Caruso, Frank

    2016-10-06

    We report polymer capsule-based probes for quantifying the pressure exerted by cells during capsule internalisation (P in ). Poly(methacrylic acid) (PMA) capsules with tuneable mechanical properties were fabricated through layer-by-layer assembly. The P in was quantified by correlating the cell-induced deformation with the ex situ osmotically induced deformation of the polymer capsules. Ultimately, we found that human monocyte-derived macrophage THP-1 cells exerted up to approximately 360 kPa on the capsules during internalisation.

  1. Correlation of Electrical and Swelling Properties with Nano Free Volume Structure of Conductive Silicone Rubber Composites

    International Nuclear Information System (INIS)

    Abd-El Salam, M.H.; El-Gamal, S.; Abd El-Maqsoud, D.M.; Mohsen, M.

    2013-01-01

    The present study focuses on finding a correlation between the positron annihilation parameters in silicone rubber based on Poly dimethyl siloxane (PDMS) composites loaded with different conductive fillers and their swelling and electrical properties. Four types of conductive fillers have been used in this study: carbon black, graphite, copper, and nickel powders. The maximum degree of swelling Q m %, the penetration rate, P, as well as the diffusion coefficient, D, decrease with increasing the filler content due to the reduction of the size of free volume, as observed through a decrease of the probability of ortho-positronium (o-Ps) formation I 3 and the o-Ps lifetime Τ 3 , representing the size of free volume measured by the positron annihilation lifetime technique (PAL). The electrical conductivity ln (Σ) is positively correlated with the probability of free annihilation of positrons at interfaces I 2 , thus suggesting an increase in the electron density with the filler content. The activation energy of conduction, E a , is found to decrease with the increase in the loading of conductive filler and the particle size of the filler. A correlation between the free-volume V f , and the d.c. electrical conductivity ln (Σ) is found to be in accordance with Miyamoto and Shibayma model of ion conduction.

  2. Effect of spin-orbit interactions on the structural stability, thermodynamic properties, and transport properties of lead under pressure

    Science.gov (United States)

    Smirnov, N. A.

    2018-03-01

    The paper investigates the role of spin-orbit interaction in the prediction of structural stability, lattice dynamics, elasticity, thermodynamic and transport properties (electrical resistivity and thermal conductivity) of lead under pressure with the FP-LMTO (full-potential linear-muffin-tin orbital) method for the first-principles band structure calculations. Our calculations were carried out for three polymorphous lead modifications (fcc, hcp, and bcc) in generalized gradient approximation with the exchange-correlation functional PBEsol. They suggest that compared to the scalar-relativistic calculation, the account for the SO effects insignificantly influences the compressibility of Pb. At the same time, in the calculation of phonon spectra and transport properties, the role of SO interaction is important, at least, for P ≲150 GPa. At higher pressures, the contribution from SO interaction reduces but not vanishes. As for the relative structural stability, our studies show that SO effects influence weakly the pressure of the fcc →hcp transition and much higher the pressure of the hcp →bcc transition.

  3. Anti-correlation and subsector structure in financial systems

    Science.gov (United States)

    Jiang, X. F.; Zheng, B.

    2012-02-01

    With the random matrix theory, we study the spatial structure of the Chinese stock market, the American stock market and global market indices. After taking into account the signs of the components in the eigenvectors of the cross-correlation matrix, we detect the subsector structure of the financial systems. The positive and negative subsectors are anti-correlated with respect to each other in the corresponding eigenmode. The subsector structure is strong in the Chinese stock market, while somewhat weaker in the American stock market and global market indices. Characteristics of the subsector structures in different markets are revealed.

  4. Chemical structure, network topology, and porosity effects on the mechanical properties of Zeolitic Imidazolate Frameworks

    OpenAIRE

    Tan, J. C.; Bennett, T. D.; Cheetham, A. K.

    2010-01-01

    The mechanical properties of seven zeolitic imidazolate frameworks (ZIFs) based on five unique network topologies have been systematically characterized by single-crystal nanoindentation studies. We demonstrate that the elastic properties of ZIF crystal structures are strongly correlated to the framework density and the underlying porosity. For the systems considered here, the elastic modulus was found to range from 3 to 10 GPa, whereas the hardness property lies between 300 MPa and 1.1 GPa. ...

  5. Structural, morphological and optical properties of thermal annealed TiO thin films

    International Nuclear Information System (INIS)

    Zribi, M.; Kanzari, M.; Rezig, B.

    2008-01-01

    Structural, morphological and optical properties of TiO thin films grown by single source thermal evaporation method were studied. The films were annealed from 300 to 520 deg. C in air after evaporation. Qualitative film analysis was performed with X-ray diffraction, atomic force microscopy and optical transmittance and reflectance spectra. A correlation was established between the optical properties, surface roughness and growth morphology of the evaporated TiO thin films. The X-ray diffraction spectra indicated the presence of the TiO 2 phase for the annealing temperature above 400 deg. C

  6. Statistical properties of cross-correlation in the Korean stock market

    Science.gov (United States)

    Oh, G.; Eom, C.; Wang, F.; Jung, W.-S.; Stanley, H. E.; Kim, S.

    2011-01-01

    We investigate the statistical properties of the cross-correlation matrix between individual stocks traded in the Korean stock market using the random matrix theory (RMT) and observe how these affect the portfolio weights in the Markowitz portfolio theory. We find that the distribution of the cross-correlation matrix is positively skewed and changes over time. We find that the eigenvalue distribution of original cross-correlation matrix deviates from the eigenvalues predicted by the RMT, and the largest eigenvalue is 52 times larger than the maximum value among the eigenvalues predicted by the RMT. The β_{473} coefficient, which reflect the largest eigenvalue property, is 0.8, while one of the eigenvalues in the RMT is approximately zero. Notably, we show that the entropy function E(σ) with the portfolio risk σ for the original and filtered cross-correlation matrices are consistent with a power-law function, E( σ) σ^{-γ}, with the exponent γ 2.92 and those for Asian currency crisis decreases significantly.

  7. Correlation between the mechanical and histological properties of liver tissue.

    Science.gov (United States)

    Yarpuzlu, Berkay; Ayyildiz, Mehmet; Tok, Olgu Enis; Aktas, Ranan Gulhan; Basdogan, Cagatay

    2014-01-01

    In order to gain further insight into the mechanisms of tissue damage during the progression of liver diseases as well as the liver preservation for transplantation, an improved understanding of the relation between the mechanical and histological properties of liver is necessary. We suggest that this relation can only be established truly if the changes in the states of those properties are investigated dynamically as a function of post mortem time. In this regard, we first perform mechanical characterization experiments on three bovine livers to investigate the changes in gross mechanical properties (stiffness, viscosity, and fracture toughness) for the preservation periods of 5, 11, 17, 29, 41 and 53h after harvesting. Then, the histological examination is performed on the samples taken from the same livers to investigate the changes in apoptotic cell count, collagen accumulation, sinusoidal dilatation, and glycogen deposition as a function of the same preservation periods. Finally, the correlation between the mechanical and histological properties is investigated via the Spearman's Rank-Order Correlation method. The results of our study show that stiffness, viscosity, and fracture toughness of bovine liver increase as the preservation period is increased. These macroscopic changes are very strongly correlated with the increase in collagen accumulation and decrease in deposited glycogen level at the microscopic level. Also, we observe that the largest changes in mechanical and histological properties occur after the first 11-17h of preservation. © 2013 Elsevier Ltd. All rights reserved.

  8. Cyclodextrin-insulin complex encapsulated polymethacrylic acid based nanoparticles for oral insulin delivery.

    Science.gov (United States)

    Sajeesh, S; Sharma, Chandra P

    2006-11-15

    Present investigation was aimed at developing an oral insulin delivery system based on hydroxypropyl beta cyclodextrin-insulin (HPbetaCD-I) complex encapsulated polymethacrylic acid-chitosan-polyether (polyethylene glycol-polypropylene glycol copolymer) (PMCP) nanoparticles. Nanoparticles were prepared by the free radical polymerization of methacrylic acid in presence of chitosan and polyether in a solvent/surfactant free medium. Dynamic light scattering (DLS) experiment was conducted with particles dispersed in phosphate buffer (pH 7.4) and size distribution curve was observed in the range of 500-800 nm. HPbetaCD was used to prepare non-covalent inclusion complex with insulin and complex was analyzed by Fourier transform infrared (FTIR) and fluorescence spectroscopic studies. HPbetaCD complexed insulin was encapsulated into PMCP nanoparticles by diffusion filling method and their in vitro release profile was evaluated at acidic/alkaline pH. PMCP nanoparticles displayed good insulin encapsulation efficiency and release profile was largely dependent on the pH of the medium. Enzyme linked immunosorbent assay (ELISA) study demonstrated that insulin encapsulated inside the particles was biologically active. Trypsin inhibitory effect of PMCP nanoparticles was evaluated using N-alpha-benzoyl-L-arginine ethyl ester (BAEE) and casein as substrates. Mucoadhesive studies of PMCP nanoparticles were conducted using freshly excised rat intestinal mucosa and the particles were found fairly adhesive. From the preliminary studies, cyclodextrin complexed insulin encapsulated mucoadhesive nanoparticles appear to be a good candidate for oral insulin delivery.

  9. Composition, structure and mechanical properties define performance of pulmonary surfactant membranes and films

    DEFF Research Database (Denmark)

    Ortiz, Elisa Parra; Perez-Gil, Jesús

    2015-01-01

    of breathing and avoiding alveolar collapse, especially at the end of expiration. The goal of the present review is to summarize current knowledge regarding the structure, lipid-protein interactions and mechanical features of surfactant membranes and films and how these properties correlate with surfactant...... biological function inside the lungs. Surfactant mechanical properties can be severely compromised by different agents, which lead to surfactant inhibition and ultimately contributes to the development of pulmonary disorders and pathologies in newborns, children and adults. A detailed comprehension...

  10. Investigation of 'surface donors' in Al2O3/AlGaN/GaN metal-oxide-semiconductor heterostructures: Correlation of electrical, structural, and chemical properties

    Science.gov (United States)

    Ťapajna, M.; Stoklas, R.; Gregušová, D.; Gucmann, F.; Hušeková, K.; Haščík, Š.; Fröhlich, K.; Tóth, L.; Pécz, B.; Brunner, F.; Kuzmík, J.

    2017-12-01

    III-N surface polarization compensating charge referred here to as 'surface donors' (SD) was analyzed in Al2O3/AlGaN/GaN metal-oxide-semiconductor (MOS) heterojunctions using scaled oxide films grown by metal-organic chemical vapor deposition at 600 °C. We systematically investigated impact of HCl pre-treatment prior to oxide deposition and post-deposition annealing (PDA) at 700 °C. SD density was reduced down to 1.9 × 1013 cm-2 by skipping HCl pre-treatment step as compared to 3.3 × 1013 cm-2 for structures with HCl pre-treatment followed by PDA. The nature and origin of SD was then analyzed based on the correlation between electrical, micro-structural, and chemical properties of the Al2O3/GaN interfaces with different SD density (NSD). From the comparison between distributions of interface traps of MOS heterojunction with different NSD, it is demonstrated that SD cannot be attributed to interface trapped charge. Instead, variation in the integrity of the GaOx interlayer confirmed by X-ray photoelectron spectroscopy is well correlated with NSD, indicating SD may be formed by border traps at the Al2O3/GaOx interface.

  11. Improved magnetic induction heating of nanoferrites for hyperthermia applications: Correlation with colloidal stability and magneto-structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Khot, V.M., E-mail: wish_khot@yahoo.co.in [Center for Interdisciplinary Research, D. Y. Patil University, Kolhapur 416006 (India); Salunkhe, A.B. [Advanced Materials Laboratory, Department of Physics, Savitribai Phule University of Pune (India); Ruso, J.M. [Soft Matter and Molecular Biophysics Group, Applied Physics Department, University of Santiago de Compostela, Santiago de Compostela (Spain); Pawar, S.H. [Center for Interdisciplinary Research, D. Y. Patil University, Kolhapur 416006 (India)

    2015-06-15

    Nanoferrites with compositions Mn{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4}, Co{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4}, Ni{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4} (MZF, CZF and NZF respectively) coated with polyethylene glycol (PEG) were prepared in a single step. These nanoparticles are highly water dispersible with zeta potential values between 14 and 21 mV. Magnetic induction heating characteristics of these NPs have been studied as a function of magnetic field amplitude from 6.7 to 26.7 kA m{sup −1} (at fixed frequency 265 kHz) and concentration of nanoparticles. Notable enhancement in specific absorption rate (334.5 W g{sup −1}) by CZF nanoparticles has been observed. This enhanced induction heating properties have been studied and correlated with colloidal stability and magnetostructural properties such as tuned magnetic anisotropy arising from zinc substitution. Cytotoxicity of synthesized mixed ferrites has been evaluated in vitro on HeLa cell lines using MTT assay to explore their use as heating agents in magnetic hyperthermia. - Highlights: • Magnetic nanoferrites (sizes 8–12 nm) with improved specific absorption rate (334.5 W g{sup −1}) at lowest particle concentration have been prepared • The results have been explained by correlating colloidal stability and magnetostructural properties such as magnetocrystalline anisotropy. • It has been shown that substitution of zinc tunes anisotropy of cobalt iron oxide within the value optimized previously in achieving high throughput in magnetic induction heating. • In vitro cytotoxicity proves nanoparticles are non-toxic suggesting their use as a potential heating agent in hyperthermia therapy.

  12. Structural and physicochemical properties of polar lipids from thermophilic archaea.

    Science.gov (United States)

    Ulrih, Natasa Poklar; Gmajner, Dejan; Raspor, Peter

    2009-08-01

    The essential general features required for lipid membranes of extremophilic archaea to fulfill biological functions are that they are in the liquid crystalline phase and have extremely low permeability of solutes that is much less temperature sensitive due to a lack of lipid-phase transition and highly branched isoprenoid chains. Many accumulated data indicate that the organism's response to extremely low pH is the opposite of that to high temperature. The high temperature adaptation does not require the tetraether lipids, while the adaptation of thermophiles to acidic environment requires the tetraether polar lipids. The presence of cyclopentane rings and the role of polar heads are not so straightforward regarding the correlations between fluidity and permeability of the lipid membrane. Due to the unique lipid structures and properties of archaeal lipids, they are a valuable resource in the development of novel biotechnological processes. This microreview focuses primarily on structural and physicochemical properties of polar lipids of (hyper)thermophilic archaea.

  13. Correlation between morphology, electron band structure, and resistivity of Pb atomic chains on the Si(5 5 3)-Au surface

    International Nuclear Information System (INIS)

    Jałochowski, M; Kwapiński, T; Łukasik, P; Nita, P; Kopciuszyński, M

    2016-01-01

    Structural and electron transport properties of multiple Pb atomic chains fabricated on the Si(5 5 3)-Au surface are investigated using scanning tunneling spectroscopy, reflection high electron energy diffraction, angular resolved photoemission electron spectroscopy and in situ electrical resistance. The study shows that Pb atomic chains growth modulates the electron band structure of pristine Si(5 5 3)-Au surface and hence changes its sheet resistivity. Strong correlation between chains morphology, electron band structure and electron transport properties is found. To explain experimental findings a theoretical tight-binding model of multiple atomic chains interacting on effective substrate is proposed. (paper)

  14. Novel pH responsive polymethacrylic acid-chitosan-polyethylene glycol nanoparticles for oral peptide delivery.

    Science.gov (United States)

    Sajeesh, S; Sharma, Chandra P

    2006-02-01

    In present study, novel pH sensitive polymethacrylic acid-chitosan-polyethylene glycol (PCP) nanoparticles were prepared under mild aqueous conditions via polyelectrolyte complexation. Free radical polymerization of methacrylic acid (MAA) was carried out in presence of chitosan (CS) and polyethylene glycol (PEG) using a water-soluble initiator and particles were obtained spontaneously during polymerization without using organic solvents or surfactants/steric stabilizers. Dried particles were analyzed by scanning electron microscopy (SEM) and particles dispersed in phosphate buffer (pH 7.0) were visualized under transmission electron microscope (TEM). SEM studies indicated that PCP particles have an aggregated and irregular morphology, however, TEM revealed that these aggregated particles were composed of smaller fragments with size less than 1 micron. Insulin and bovine serum albumin (BSA) as model proteins were incorporated into the nanoparticles by diffusion filling method and their in vitro release characteristics were evaluated at pH 1.2 and 7.4. PCP nanoparticles exhibited good protein encapsulation efficiency and pH responsive release profile was observed under in vitro conditions. Trypsin inhibitory effect of these PCP nanoparticles was studied using casein substrate and these particles displayed lesser inhibitory effect than reference polymer carbopol. Preliminary investigation suggests that these particles can serve as good candidate for oral peptide delivery. Copyright 2005 Wiley Periodicals, Inc.

  15. Variation and correlation of hydrologic properties

    Energy Technology Data Exchange (ETDEWEB)

    Wang, J.S.Y. [Lawrence Berkeley Lab., CA (United States)

    1991-06-01

    Hydrological properties vary within a given geological formation and even more so among different soil and rock media. The variance of the saturated permeability is shown to be related to the variance of the pore-size distribution index of a given medium by a simple equation. This relationship is deduced by comparison of the data from Yucca Mountain, Nevada (Peters et al., 1984), Las Cruces, New Mexico (Wierenga et al., 1989), and Apache Leap, Arizona (Rasmussen et al., 1990). These and other studies in different soils and rocks also support the Poiseuille-Carmen relationship between the mean value of saturated permeability and the mean value of capillary radius. Correlations of the mean values and variances between permeability and pore-geometry parameters can lead us to better quantification of heterogeneous flow fields and better understanding of the scaling laws of hydrological properties.

  16. Structural, electronic structure and antibacterial properties of graphene-oxide nano-sheets

    Science.gov (United States)

    Sharma, Aditya; Varshney, Mayora; Nanda, Sitansu Sekhar; Shin, Hyun Joon; Kim, Namdong; Yi, Dong Kee; Chae, Keun-Hwa; Ok Won, Sung

    2018-04-01

    Correlation between the structural/electronic structure properties and bio-activity of graphene-based materials need to be thoroughly evaluated before their commercial implementation in the health and environment precincts. To better investigate the local hybridization of sp2/sp3 orbitals of the functional groups of graphene-oxide (GO) and their execution in the antimicrobial mechanism, we exemplify the antibacterial activity of GO sheets towards the Escherichia coli bacteria (E. coli) by applying the field-emission scanning electron microscopy (FESEM), near edge X-ray absorption fine structure (NEXAFS) and scanning transmission X-ray microscope (STXM) techniques. C K-edge and O K-edge NEXAFS spectra have revealed lesser sp2 carbon atoms in the aromatic ring and attachment of functional oxygen groups at GO sheets. Entrapment of E. coli bacteria by GO sheets is evidenced by FESEM investigations and has also been corroborated by nano-scale imaging of bacteria using the STXM. Spectroscopy evidence of functional oxygen moieties with GO sheets and physiochemical entrapment of E. coli bacteria have assisted us to elaborate the mechanism of cellular oxidative stress-induced disruption of bacterial membrane.

  17. Structural and dynamic properties of solid state ionics

    International Nuclear Information System (INIS)

    Sakuma, T.

    1995-01-01

    The structural and dynamic properties of solid state ionics are reviewed. The low temperature phase transition of the copper halide-chalcogen compounds by specific heat measurements, electrical conductivity measurements and x-ray diffraction measurements are explained. The structures of solid state ionics investigated by the usual x-ray diffraction method and the anomalous x-ray scattering (AXS) measurement are discussed. The expression of the diffuse scattering intensity including the correlations among the thermal displacements of atoms has been given and applied to α-AgI type solid state ionics and lithium sulphate. The presence of low-energy excitations in crystalline copper ion conductors and the superionic conducting glass is investigated by neutron inelastic scattering measurements. The relation between the excitation energy and the mass of the cations is discussed. (author). 141 refs., 21 figs., 7 tabs

  18. Influence of choice of null network on small-world parameters of structural correlation networks.

    Directory of Open Access Journals (Sweden)

    S M Hadi Hosseini

    Full Text Available In recent years, coordinated variations in brain morphology (e.g., volume, thickness have been employed as a measure of structural association between brain regions to infer large-scale structural correlation networks. Recent evidence suggests that brain networks constructed in this manner are inherently more clustered than random networks of the same size and degree. Thus, null networks constructed by randomizing topology are not a good choice for benchmarking small-world parameters of these networks. In the present report, we investigated the influence of choice of null networks on small-world parameters of gray matter correlation networks in healthy individuals and survivors of acute lymphoblastic leukemia. Three types of null networks were studied: 1 networks constructed by topology randomization (TOP, 2 networks matched to the distributional properties of the observed covariance matrix (HQS, and 3 networks generated from correlation of randomized input data (COR. The results revealed that the choice of null network not only influences the estimated small-world parameters, it also influences the results of between-group differences in small-world parameters. In addition, at higher network densities, the choice of null network influences the direction of group differences in network measures. Our data suggest that the choice of null network is quite crucial for interpretation of group differences in small-world parameters of structural correlation networks. We argue that none of the available null models is perfect for estimation of small-world parameters for correlation networks and the relative strengths and weaknesses of the selected model should be carefully considered with respect to obtained network measures.

  19. Influence of Choice of Null Network on Small-World Parameters of Structural Correlation Networks

    Science.gov (United States)

    Hosseini, S. M. Hadi; Kesler, Shelli R.

    2013-01-01

    In recent years, coordinated variations in brain morphology (e.g., volume, thickness) have been employed as a measure of structural association between brain regions to infer large-scale structural correlation networks. Recent evidence suggests that brain networks constructed in this manner are inherently more clustered than random networks of the same size and degree. Thus, null networks constructed by randomizing topology are not a good choice for benchmarking small-world parameters of these networks. In the present report, we investigated the influence of choice of null networks on small-world parameters of gray matter correlation networks in healthy individuals and survivors of acute lymphoblastic leukemia. Three types of null networks were studied: 1) networks constructed by topology randomization (TOP), 2) networks matched to the distributional properties of the observed covariance matrix (HQS), and 3) networks generated from correlation of randomized input data (COR). The results revealed that the choice of null network not only influences the estimated small-world parameters, it also influences the results of between-group differences in small-world parameters. In addition, at higher network densities, the choice of null network influences the direction of group differences in network measures. Our data suggest that the choice of null network is quite crucial for interpretation of group differences in small-world parameters of structural correlation networks. We argue that none of the available null models is perfect for estimation of small-world parameters for correlation networks and the relative strengths and weaknesses of the selected model should be carefully considered with respect to obtained network measures. PMID:23840672

  20. A STUDY ON THE PROPERTIES OF SURFACE – ACTIVE FLUIDS USED IN BURNISHING AND SHOT PEENING PROCESSES

    OpenAIRE

    Kazmierz Zaleski

    2016-01-01

    A method is presented for the study of surface-active properties of a fluids, in burnishing and shot peening processes used, which consists in comparing mean plastic strains of thin metal foil subjected to tensile tests in the examined fluid and in air. As a surface-active additive to the fluid (mineral oil), methyl polymethacrylate solution was used. It was found that the surfactant activity coefficient depended on the type of examined fluid as well as on the thickness of the foil being stre...

  1. Novel Approaches to Spectral Properties of Correlated Electron Materials: From Generalized Kohn-Sham Theory to Screened Exchange Dynamical Mean Field Theory

    Science.gov (United States)

    Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke

    2018-04-01

    The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.

  2. Cross-correlative 3D micro-structural investigation of human bone processed into bone allografts

    International Nuclear Information System (INIS)

    Singh, Atul Kumar; Gajiwala, Astrid Lobo; Rai, Ratan Kumar; Khan, Mohd Parvez; Singh, Chandan; Barbhuyan, Tarun; Vijayalakshmi, S.; Chattopadhyay, Naibedya; Sinha, Neeraj; Kumar, Ashutosh; Bellare, Jayesh R.

    2016-01-01

    Bone allografts (BA) are a cost-effective and sustainable alternative in orthopedic practice as they provide a permanent solution for preserving skeletal architecture and function. Such BA however, must be processed to be disease free and immunologically safe as well as biologically and clinically useful. Here, we have demonstrated a processing protocol for bone allografts and investigated the micro-structural properties of bone collected from osteoporotic and normal human donor samples. In order to characterize BA at different microscopic levels, a combination of techniques such as Solid State Nuclear Magnetic Resonance (ssNMR), Scanning Electron Microscope (SEM), micro-computed tomography (μCT) and Thermal Gravimetric Analysis (TGA) were used for delineating the ultra-structural property of bone. ssNMR revealed the extent of water, collagen fine structure and crystalline order in the bone. These were greatly perturbed in the bone taken from osteoporotic bone donor. Among the processing methods analyzed, pasteurization at 60 °C and radiation treatment appeared to substantially alter the bone integrity. SEM study showed a reduction in Ca/P ratio and non-uniform distribution of elements in osteoporotic bones. μ-CT and MIMICS® (Materialize Interactive Medical Image Control System) demonstrated that pasteurization and radiation treatment affects the BA morphology and cause a shift in the HU unit. However, the combination of all these processes restored all-important parameters that are critical for BA integrity and sustainability. Cross-correlation between the various probes we used quantitatively demonstrated differences in morphological and micro-structural properties between BA taken from normal and osteoporotic human donor. Such details could also be instrumental in designing an appropriate bone scaffold. For the best restoration of bone microstructure and to be used as a biomaterial allograft, a step-wise processing method is recommended that preserves all

  3. Cross-correlative 3D micro-structural investigation of human bone processed into bone allografts

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Atul Kumar [Centre for Research in Nanotechnology & Science, Indian Institute of Technology Bombay, Mumbai 400076 (India); Gajiwala, Astrid Lobo [Tissue Bank, Tata Memorial Hospital, Parel, Mumbai 400012 (India); Rai, Ratan Kumar [Centre of Biomedical Research, SGPGIMS Campus, Lucknow 226014 (India); Khan, Mohd Parvez [Division of Endocrinology, Center for Research in Anabolic Skeletal Targets in Health and Illness (ASTHI) CSIR-Central Drug Research Institute, Lucknow 226031 (India); Singh, Chandan [Centre of Biomedical Research, SGPGIMS Campus, Lucknow 226014 (India); Barbhuyan, Tarun [Division of Endocrinology, Center for Research in Anabolic Skeletal Targets in Health and Illness (ASTHI) CSIR-Central Drug Research Institute, Lucknow 226031 (India); Vijayalakshmi, S. [Centre for Research in Nanotechnology & Science, Indian Institute of Technology Bombay, Mumbai 400076 (India); Chattopadhyay, Naibedya [Division of Endocrinology, Center for Research in Anabolic Skeletal Targets in Health and Illness (ASTHI) CSIR-Central Drug Research Institute, Lucknow 226031 (India); Sinha, Neeraj, E-mail: neerajcbmr@gmail.com [Centre of Biomedical Research, SGPGIMS Campus, Lucknow 226014 (India); Kumar, Ashutosh, E-mail: ashutoshk@iitb.ac.in [Department of Biosciences and Bioengineering, Indian Institute of Technology Bombay, Mumbai 400076 (India); Bellare, Jayesh R., E-mail: jb@iitb.ac.in [Centre for Research in Nanotechnology & Science, Indian Institute of Technology Bombay, Mumbai 400076 (India); Department of Chemical Engineering, Indian Institute of Technology Bombay, Mumbai 400076 (India)

    2016-05-01

    Bone allografts (BA) are a cost-effective and sustainable alternative in orthopedic practice as they provide a permanent solution for preserving skeletal architecture and function. Such BA however, must be processed to be disease free and immunologically safe as well as biologically and clinically useful. Here, we have demonstrated a processing protocol for bone allografts and investigated the micro-structural properties of bone collected from osteoporotic and normal human donor samples. In order to characterize BA at different microscopic levels, a combination of techniques such as Solid State Nuclear Magnetic Resonance (ssNMR), Scanning Electron Microscope (SEM), micro-computed tomography (μCT) and Thermal Gravimetric Analysis (TGA) were used for delineating the ultra-structural property of bone. ssNMR revealed the extent of water, collagen fine structure and crystalline order in the bone. These were greatly perturbed in the bone taken from osteoporotic bone donor. Among the processing methods analyzed, pasteurization at 60 °C and radiation treatment appeared to substantially alter the bone integrity. SEM study showed a reduction in Ca/P ratio and non-uniform distribution of elements in osteoporotic bones. μ-CT and MIMICS® (Materialize Interactive Medical Image Control System) demonstrated that pasteurization and radiation treatment affects the BA morphology and cause a shift in the HU unit. However, the combination of all these processes restored all-important parameters that are critical for BA integrity and sustainability. Cross-correlation between the various probes we used quantitatively demonstrated differences in morphological and micro-structural properties between BA taken from normal and osteoporotic human donor. Such details could also be instrumental in designing an appropriate bone scaffold. For the best restoration of bone microstructure and to be used as a biomaterial allograft, a step-wise processing method is recommended that preserves all

  4. Theoretical investigation on structural and electronic properties of PdO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Viswanathan, E.; Sundareswari, M., E-mail: sund-uday@yahoo.co.in, E-mail: sundare65@gmail.com; Jayalakshmi, D. S.; Manjula, M. [Department of Physics, Sathyabama University, Jeppiaar Nagar, OMR, Chennai-600119 (India)

    2015-06-24

    Theoretical studies on rutile type Palladium Dioxide were carried out with the aim of analyzing structural and electronic properties at ambient condition using the first principle calculation based on density functional theory. Within the framework of density functional theory, we used full potential linearized augmented plane wave method(FP-LAPW) in Wien 2k code. The exchange and correlation effect is treated with generalized gradient approximation (GGA) using the Perdew, Burke and Eruzeroff form. The charge density plots, density of states and band structure are plotted and discussed.

  5. Circulating Microparticles Alter Formation, Structure, and Properties of Fibrin Clots.

    Science.gov (United States)

    Zubairova, Laily D; Nabiullina, Roza M; Nagaswami, Chandrasekaran; Zuev, Yuriy F; Mustafin, Ilshat G; Litvinov, Rustem I; Weisel, John W

    2015-12-04

    Despite the importance of circulating microparticles in haemostasis and thrombosis, there is limited evidence for potential causative effects of naturally produced cell-derived microparticles on fibrin clot formation and its properties. We studied the significance of blood microparticles for fibrin formation, structure, and susceptibility to fibrinolysis by removing them from platelet-free plasma using filtration. Clots made in platelet-free and microparticle-depleted plasma samples from the same healthy donors were analyzed in parallel. Microparticles accelerate fibrin polymerisation and support formation of more compact clots that resist internal and external fibrinolysis. These variations correlate with faster thrombin generation, suggesting thrombin-mediated kinetic effects of microparticles on fibrin formation, structure, and properties. In addition, clots formed in the presence of microparticles, unlike clots from the microparticle-depleted plasma, contain 0.1-0.5-μm size granular and CD61-positive material on fibres, suggesting that platelet-derived microparticles attach to fibrin. Therefore, the blood of healthy individuals contains functional microparticles at the levels that have a procoagulant potential. They affect the structure and stability of fibrin clots indirectly through acceleration of thrombin generation and through direct physical incorporation into the fibrin network. Both mechanisms underlie a potential role of microparticles in haemostasis and thrombosis as modulators of fibrin formation, structure, and resistance to fibrinolysis.

  6. The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

    Science.gov (United States)

    Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

    2018-04-01

    The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

  7. Signatures of Quantum Transport Through Two-Dimensional Structures With Correlated and Anti-Correlated Interfaces

    OpenAIRE

    Low, Tony; Ansari, Davood

    2008-01-01

    Electronic transport through a 2D deca-nanometer length channel with correlated and anti-correlated surfaces morphologies is studied using the Keldysh non-equilibrium Green function technique. Due to the pseudo-periodicity of these structures, the energy-resolved transmission possesses pseudo-bands and pseudo-gaps. Channels with correlated surfaces exhibit wider pseudo-bands than their anti-correlated counterparts. By surveying channels with various combinations of material parameters, we fou...

  8. Laser induced surface structuring of Cu for enhancement of field emission properties

    Science.gov (United States)

    Akram, Mahreen; Bashir, Shazia; Jalil, Sohail Abdul; Shahid Rafique, Muhammad; Hayat, Asma; Mahmood, Khaliq

    2018-02-01

    The effect of Nd:YAG (1064 nm, 10 ns, 10 Hz) laser induced surface structuring of copper (Cu) for enhancement of field emission (FE) properties has been investigated. X-ray diffraction analysis was employed to investigate the surface structural and compositional modifications. The surface structuring was explored by scanning electron microscope investigation. FE properties were studied under UHV conditions in a parallel plate configuration of planar un-irradiated Cu anode and laser irradiated Cu cathode. The Fowler-Nordheim plots were drawn to confirm the dominance of FE behavior of the measured I-V characteristics. The obtained values of turn-on field ‘E o’, field enhancement factor ‘β’ and maximum current density ‘J max’ come out to be to be in the range of 5.5-8.5 V μm-1, 1380-2730 and 147-375 μA cm-2 respectively for the Cu samples irradiated at laser irradiance ranging from 13 to 50 GW cm-2. The observed enhancement in the FE properties has been correlated with the growth of various surface structures such as ridged protrusions, cones and pores/tiny holes. The porous morphology is found to be responsible for a significant enhancement in the FE parameters.

  9. Correlation of numerical and experimental analysis for dynamic behaviour of a body-in-white (BIW structure

    Directory of Open Access Journals (Sweden)

    Abdullah N.A.Z.

    2017-01-01

    Full Text Available In order to determine the reliability of data gathered using computational version of finite element analysis, experimental data is often used for validation. In case of finite element analysis, it can sometimes be considered as inaccurate especially when subjected to complex and large structure such as body-in-shite. This is due to difficulties that might occur in modelling of joints, boundary conditions and damping of the structure. In this study, a process of comparison and validation of model based test design with modal testing results was conducted. Modal properties (natural frequencies, mode shapes, and damping ratio of a body-in-white (BIW structure were determined using both experimental modal analysis (EMA and finite element analysis (FEA. Correlation of both sets of data was performed for validation. It appeared that there was significant value of error between those two sets of data. The discrepancies that appear after correlation was then reduced by performing model updating procedure. The results presented here may demonstrate the effectiveness of model updating technique on improving the complex structure such as BIW structure.

  10. Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

    Energy Technology Data Exchange (ETDEWEB)

    Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco, E-mail: marco.bernasconi@mater.unimib.it [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 55, I-20125 Milano (Italy); Los, Jan H.; Kühne, Thomas D. [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany)

    2016-05-28

    We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

  11. Evaluation of electrical, structural, thermal and optical properties of Co_3O_4 semiconductor

    International Nuclear Information System (INIS)

    Dias, Jeferson A.; Maestrelli, Sylma C.; Morelli, Marcio R.

    2016-01-01

    Among the new semiconductors, the tricobalt tetraoxide is a material of increasing interest; nevertheless, there is a limited number of studies about its properties. Thus, this work has investigated the structural, thermal, optical and electronic properties of Co_3O_4 and its correlation with structure and microstructure. For that, the commercial material was characterized by X-ray diffraction, thermal analysis, diffuse reflectance, FTIR and impedance spectroscopy. The results have shown that the assessed Co_3O_4 has non-stoichiometric spinel structure, presenting a band gap energy capable to completely absorb the visible spectra (1.75 eV). Furthermore, it can be visualized in infrared spectra the bands related to Co-O bonds. The activation energy of electric conduction was 0.35 eV related to the hopping mechanism. Therefore, the results confirm the potentiality of use of Co_3O_4 in optoelectronic devices due to its promising properties for technological utilization. (author)

  12. Limits on nonlocal correlations from the structure of the local state space

    International Nuclear Information System (INIS)

    Janotta, Peter; Gogolin, Christian; Barrett, Jonathan; Brunner, Nicolas

    2011-01-01

    The outcomes of measurements on entangled quantum systems can be nonlocally correlated. However, while it is easy to write down toy theories allowing arbitrary nonlocal correlations, those allowed in quantum mechanics are limited. Quantum correlations cannot, for example, violate a principle known as macroscopic locality, which implies that they cannot violate Tsirelson's bound. This paper shows that there is a connection between the strength of nonlocal correlations in a physical theory and the structure of the state spaces of individual systems. This is illustrated by a family of models in which local state spaces are regular polygons, where a natural analogue of a maximally entangled state of two systems exists. We characterize the nonlocal correlations obtainable from such states. The family allows us to study the transition between classical, quantum and super-quantum correlations by varying only the local state space. We show that the strength of nonlocal correlations - in particular whether the maximally entangled state violates Tsirelson's bound or not-depends crucially on a simple geometric property of the local state space, known as strong self-duality. This result is seen to be a special case of a general theorem, which states that a broad class of entangled states in probabilistic theories-including, by extension, all bipartite classical and quantum states-cannot violate macroscopic locality. Finally, our results show that models exist that are locally almost indistinguishable from quantum mechanics, but can nevertheless generate maximally nonlocal correlations.

  13. Cellulose nanomaterials review: structure, properties and nanocomposites

    Science.gov (United States)

    Robert J. Moon; Ashlie Martini; John Nairn; John Simonsen; Jeff Youngblood

    2011-01-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The...

  14. Fractal properties and small-scale structure of cosmic string networks

    International Nuclear Information System (INIS)

    Martins, C.J.A.P.; Shellard, E.P.S.

    2006-01-01

    We present results from a detailed numerical study of the small-scale and loop production properties of cosmic string networks, based on the largest and highest resolution string simulations to date. We investigate the nontrivial fractal properties of cosmic strings, in particular, the fractal dimension and renormalized string mass per unit length, and we also study velocity correlations. We demonstrate important differences between string networks in flat (Minkowski) spacetime and the two very similar expanding cases. For high resolution matter era network simulations, we provide strong evidence that small-scale structure has converged to 'scaling' on all dynamical length scales, without the need for other radiative damping mechanisms. We also discuss preliminary evidence that the dominant loop production size is also approaching scaling

  15. Structural, elastic, mechanical and thermodynamic properties of Terbium oxide: First-principles investigations

    Directory of Open Access Journals (Sweden)

    Samah Al-Qaisi

    Full Text Available First-principles investigations of the Terbium oxide TbO are performed on structural, elastic, mechanical and thermodynamic properties. The investigations are accomplished by employing full potential augmented plane wave FP-LAPW method framed within density functional theory DFT as implemented in the WIEN2k package. The exchange-correlation energy functional, a part of the total energy functional, is treated through Perdew Burke Ernzerhof scheme of the Generalized Gradient Approximation PBEGGA. The calculations of the ground state structural parameters, like lattice constants a0, bulk moduli B and their pressure derivative B′ values, are done for the rock-salt RS, zinc-blende ZB, cesium chloride CsCl, wurtzite WZ and nickel arsenide NiAs polymorphs of the TbO compound. The elastic constants (C11, C12, C13, C33, and C44 and mechanical properties (Young’s modulus Y, Shear modulus S, Poisson’s ratio σ, Anisotropic ratio A and compressibility β, were also calculated to comprehend its potential for valuable applications. From our calculations, the RS phase of TbO compound was found strongest one mechanically amongst the studied cubic structures whereas from hexagonal phases, the NiAs type structure was found stronger than WZ phase of the TbO. To analyze the ductility of the different structures of the TbO, Pugh’s rule (B/SH and Cauchy pressure (C12–C44 approaches are used. It was found that ZB, CsCl and WZ type structures of the TbO were of ductile nature with the obvious dominance of the ionic bonding while RS and NiAs structures exhibited brittle nature with the covalent bonding dominance. Moreover, Debye temperature was calculated for both cubic and hexagonal structures of TbO in question by averaging the computed sound velocities. Keywords: DFT, TbO, Elastic properties, Thermodynamic properties

  16. Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

    OpenAIRE

    Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

    2016-01-01

    We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the u...

  17. Correlation between atomic structure and magnetic properties of La0.7Ca0.3MnO3 thin films grown on SrTiO3 (1 0 0)

    International Nuclear Information System (INIS)

    Rubio-Zuazo, J.; Andres, A. de; Taboada, S.; Prieto, C.; Martinez, J.L.; Castro, G.R.

    2005-01-01

    The crystallographic structure of La 0.7 Ca 0.3 MnO 3 (LCMO) ultra-thin films grown on SrTiO 3 (0 0 1) has been investigated by surface X-ray diffraction (SXD) and the correlation between their transport and magnetic properties and crystallographic structure is discussed. LCMO thin films in a thickness range between 2.4 and 27 nm were grown by DC-sputtering on SrTiO 3 (0 0 1). We distinguish two different crystallographic structures associated to the 2.4 and 27 nm thin films, respectively. The 27 nm film structure corresponds to a tetragonal perovskite (space group Pbnm), as has been reported for bulk LCMO. For the 2.4 nm film the La/Ca ions are located at the regular position of an ideal perovskite and the MnO 6 octahedrons are aligned along the c-axis. The MnO 2 stacking layer (basal plane) is distorted and coplanar to the a-b crystallographic axis with an anti-correlation between octahedron layers. This observed distortion is not compatible with the Pbnm space group. The new phase, which cannot be excluded to coexist at the interface of thicker films, can be described, as an example, through an I4/mcm or Pbcn space group. Based on the observed structure, plausible models to explain their transport and magnetic behaviour are proposed. For the 2.4 nm film, an octahedron in-plane (basal plane) distortion induced by the substrate is observed. Thicker films behave structurally and magnetically as bulk-like materials

  18. Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

    Directory of Open Access Journals (Sweden)

    Elahmar M.H.

    2016-03-01

    Full Text Available We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW method. Two generalized gradient approximations (GGA and GGA + U were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

  19. Microscopical Studies of Structural and Electronic Properties of Semiconductors

    CERN Multimedia

    2002-01-01

    The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

  20. Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

    Energy Technology Data Exchange (ETDEWEB)

    Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O. [Fonctions Optiques pour les Technologies de l’Information, FOTON UMR 6082, CNRS, INSA de Rennes, 35708 Rennes (France); Modreanu, M. [Tyndall National Institute, University College Cork, Lee Maltings, Cork (Ireland); Chaussende, D.; Sarigiannidou, E.; Chaix-Pluchery, O. [LMGP, CNRS, Université Grenoble Alpes, 38000 Grenoble (France)

    2015-12-01

    New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.

  1. Structure-sensitive film materials based on polyvinyl alcohol compositions with polyacids

    Science.gov (United States)

    Lazareva, Tatjana G.; Iljushenko, Irina A.

    1995-05-01

    The influence of polyacidic additives (silicotungstic acid -- STA, carboxymethylcellulose -- Na-CMC, polymethacrylic acid -- PMA, polyacrylic acid -- PAA) on the molecular mobility of film composition based on polyvinyl alcohol (PVA) in the temperature range 20 - 200 degree(s)C has been evaluated. It has been concluded that interpolymer complexes are formed due to hydrogen bonding of the PVA and polyacidic additive molecules, which results in the change of the PVA stereoregularity. The formation of the complexes depends on the type and concentration of the polyacidic additive, the process of (alpha) -relaxation and, in a certain concentration range of the additive, increases the molecular mobility of the kinetic segments surrounding the complex. The influence of short-term UV-irradiation on the structure and properties of such materials has been investigated. A possibility of the reversible change of molecular mobility and stereoregularity of the examined compositions as a result of short-term UV-irradiation has been established. Introduction of polyacids into the PVA structure gives rise to the electrosensitivity, i.e., the ability to change structure under the action of an electric field. In this case the distinguishing feature is the relation between the molecular mobility and electrosensitivity in the range of parameters where the (alpha) - relaxation occurs.

  2. Interplay between past market correlation structure changes and future volatility outbursts

    Science.gov (United States)

    Musmeci, Nicoló; Aste, Tomaso; Di Matteo, T.

    2016-11-01

    We report significant relations between past changes in the market correlation structure and future changes in the market volatility. This relation is made evident by using a measure of “correlation structure persistence” on correlation-based information filtering networks that quantifies the rate of change of the market dependence structure. We also measured changes in the correlation structure by means of a “metacorrelation” that measures a lagged correlation between correlation matrices computed over different time windows. Both methods show a deep interplay between past changes in correlation structure and future changes in volatility and we demonstrate they can anticipate market risk variations and this can be used to better forecast portfolio risk. Notably, these methods overcome the curse of dimensionality that limits the applicability of traditional econometric tools to portfolios made of a large number of assets. We report on forecasting performances and statistical significance of both methods for two different equity datasets. We also identify an optimal region of parameters in terms of True Positive and False Positive trade-off, through a ROC curve analysis. We find that this forecasting method is robust and it outperforms logistic regression predictors based on past volatility only. Moreover the temporal analysis indicates that methods based on correlation structural persistence are able to adapt to abrupt changes in the market, such as financial crises, more rapidly than methods based on past volatility.

  3. Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

    Science.gov (United States)

    Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

    2014-05-01

    We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

  4. Current correlations in superconductor - normal metal mesoscopic structures

    International Nuclear Information System (INIS)

    Bignon, Guillaume

    2005-01-01

    Thanks to the experimental progress in miniaturization and cryogenics over the last twenty years, it is now possible to build sufficiently small electric circuits where the wave like nature of electron becomes significant. In such electric circuit transport properties like current and noise are modified. It corresponds to the mesoscopic scale. Moreover, connecting a mesoscopic circuit to a superconductor enhances the effects due to interference between electrons since a superconductor is a macroscopic source of coherent electrons pairs: the Cooper pairs. In this thesis, we study current correlations in mesoscopic normal metal - superconductor structures. First, the energy dependence of current noise in a normal metal - superconductor tunnel junction is analysed taking into account weak disorder and interactions. We show that if the normal metal is out of equilibrium, current and noise become independent. Next, we consider the case of a superconductor connected to two normal metals by tunnel junctions. We show that it is possible to change the sign of current crossed correlation by tuning the voltages and that it can be used to probe the size of the Cooper pairs. Lastly, using Usadel's quasi-classic theory, we study the energy dependence of noise in a normal metal - normal metal - superconductor double junction. We show that barrier's transparencies modifies significantly both current and noise. (author) [fr

  5. Electronic structure and optical properties of (BeTen/(ZnSem superlattices

    Directory of Open Access Journals (Sweden)

    Caid M.

    2016-03-01

    Full Text Available The structural, electronic and optical properties of (BeTen/(ZnSem superlattices have been computationally evaluated for different configurations with m = n and m≠n using the full-potential linear muffin-tin method. The exchange and correlation potentials are treated by the local density approximation (LDA. The ground state properties of (BeTen/(ZnSem binary compounds are determined and compared with the available data. It is found that the superlattice band gaps vary depending on the layers used. The optical constants, including the dielectric function ε(ω, the refractive index n(ω and the refractivity R(ω, are calculated for radiation energies up to 35 eV.

  6. Spectral properties of common intraocular lens (IOL) types

    Science.gov (United States)

    Milne, Peter J.; Chapon, Pascal F.; Hamaoui, Marie; Parel, Jean-Marie A.; Clayman, H.; Rol, Pascal O.

    1999-06-01

    Currently over 50 kinds of intraocular lenses (IOLs) are approved for patient use in the treatment of cataracts and ametropia. These lenses are manufactured from at least 2 kinds of silicones as well as several kinds of acrylic polymers including polyHEMA, Poly HOXEMA, a range of polymethacrylate and polyacrylate formulations. We sought to measure spectral transmission curves of a range of IOLS in the UV-visible and near IR spectral regions in order to better characterize their optical properties and to provide a baseline from which to assess their alteration following implantation over time. Consideration of how this may best be achieved are discussed. The variable ability of both explained IOLs and some samples from a range of manufacturers to block UV wavelengths is commented upon.

  7. Functional Groups Determine Biochar Properties (pH and EC as Studied by Two-Dimensional (13C NMR Correlation Spectroscopy.

    Directory of Open Access Journals (Sweden)

    Xiaoming Li

    Full Text Available While the properties of biochar are closely related to its functional groups, it is unclear under what conditions biochar develops its properties. In this study, two-dimensional (2D (13C nuclear magnetic resonance (NMR correlation spectroscopy was for the first time applied to investigate the development of functional groups and establish their relationship with biochar properties. The results showed that the agricultural biomass carbonized to biochars was a dehydroxylation/dehydrogenation and aromatization process, mainly involving the cleavage of O-alkylated carbons and anomeric O-C-O carbons in addition to the production of fused-ring aromatic structures and aromatic C-O groups. With increasing charring temperature, the mass cleavage of O-alkylated groups and anomeric O-C-O carbons occurred prior to the production of fused-ring aromatic structures. The regression analysis between functional groups and biochar properties (pH and electrical conductivity further demonstrated that the pH and electrical conductivity of rice straw derived biochars were mainly determined by fused-ring aromatic structures and anomeric O-C-O carbons, but the pH of rice bran derived biochars was determined by both fused-ring aromatic structures and aliphatic O-alkylated (HCOH carbons. In summary, this work suggests a novel tool for characterising the development of functional groups in biochars.

  8. Sr doped BiMO{sub 3} (M = Mn, Fe, Y) perovskites: Structure correlated thermal and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, Samita, E-mail: samitasthakur@gmail.com [School of Physics and Materials Science, Thapar University, Patiala 147004 (India); School of Basic Sciences, Arni University, Kathgarh (India); Singh, K.; Pandey, O.P. [School of Physics and Materials Science, Thapar University, Patiala 147004 (India)

    2017-02-01

    Sr{sup 2+} substituted BiMnO{sub 3−δ} (BSM), BiFeO{sub 3−δ} (BSF) and BiYO{sub 3−δ} (BSY) perovskites structured samples have been investigated for their structural, thermal and electrical properties. These samples are characterized by X-ray diffraction, X-ray photoelectron spectroscopy (XPS), iodometric titration, Raman spectroscopy, thermogravimetric analysis (TGA) and conductivity. Rietveld refinement confirms that BSY sample has cubic (Fm-3m) symmetry with limited solid solubility of Sr{sup 2+} as compared to tetragonal symmetry (p4mm) of BSM and BSF samples. X-ray photoelectron spectroscopy study confirms the presence of Mn{sup 4+} and Fe{sup 4+} content in BSM and BSF samples. The amount of Mn{sup 3+}, Fe{sup 4+} and oxygen vacancies in these systems are calculated by iodometric titration. The highest oxygen vacancies are found in BSF sample. The BSM system exhibit the highest conductivity followed by BSF and BSY samples due to the presence of Mn{sup 4+} content and moderate oxygen vacancies in this particular sample. - Highlights: • (BiSr)MO{sub 3} (M = Mn, Fe, Y) was synthesized by solid state reaction method. • The B-site cation highly affect the generation of defects in perovskites. • The structural and electrical properties strongly depend upon the B-site cation.

  9. Using nonlinearity and spatiotemporal property modulation to control effective structural properties: dynamic rods

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel; Blekhman, Iliya I.

    2007-01-01

    What are the effective properties of a generally nonlinear material or structure, whose local properties are modulated in both space and time? It has been suggested to use spatiotemporal modulation of structural properties to create materials and structures with adjustable effective properties......, and to call these dynamic materials or spatiotemporal composites. Also, according to theoretical predictions, structural nonlinearity enhances the possibilities of achieving specific effective properties. For example, with an elastic rod having cubical elastic nonlinearities, it seems possible to control......, and exemplified. Then simple approximate analytical expressions are derived for the effective wave speed and natural frequencies for one-dimensional wave propagation in a nonlinear elastic rod, where the spatiotemporal modulation is imposed as a high-frequency standing wave, supposed to be given. Finally the more...

  10. A Quantitative Structure-Property Relationship (QSPR Study of Aliphatic Alcohols by the Method of Dividing the Molecular Structure into Substructure

    Directory of Open Access Journals (Sweden)

    Bin Cheng

    2011-04-01

    Full Text Available A quantitative structure–property relationship (QSPR analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP, n-octanol–water partition coefficient (lg POW, water solubility (lg W and the chromatographic retention indices (RI on different polar stationary phases. In order to investigate the quantitative structure–property relationship of aliphatic alcohols, the molecular structure ROH is divided into two parts, R and OH to generate structural parameter. It was proposed that the property is affected by three main factors for aliphatic alcohols, alkyl group R, substituted group OH, and interaction between R and OH. On the basis of the polarizability effect index (PEI, previously developed by Cao, the novel molecular polarizability effect index (MPEI combined with odd-even index (OEI, the sum eigenvalues of bond-connecting matrix (SX1CH previously developed in our team, were used to predict the property of aliphatic alcohols. The sets of molecular descriptors were derived directly from the structure of the compounds based on graph theory. QSPR models were generated using only calculated descriptors and multiple linear regression techniques. These QSPR models showed high values of multiple correlation coefficient (R > 0.99 and Fisher-ratio statistics. The leave-one-out cross-validation demonstrated the final models to be statistically significant and reliable.

  11. First-principles study of structural stability, electronic, optical and elastic properties of binary intermetallic: PtZr

    Energy Technology Data Exchange (ETDEWEB)

    Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    Structural, electronic, optical and elastic properties of PtZr have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The energy against volume and enthalpy vs. pressure variation in three different structures i.e. B{sub 1}, B{sub 2} and B{sub 3} for PtZr has been presented. The equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method for all the three phases. Furthermore, electronic structure was discussed to reveal the metallic character of the present compound. The linear optical properties are also studied under zero pressure for the first time. Results on elastic properties are obtained using generalized gradient approximation (GGA) for exchange correlation potentials. Ductile nature of PtZr compound is predicted in accordance with Pugh’s criteria.

  12. Structural brain correlates associated with professional handball playing.

    Science.gov (United States)

    Hänggi, Jürgen; Langer, Nicolas; Lutz, Kai; Birrer, Karin; Mérillat, Susan; Jäncke, Lutz

    2015-01-01

    There is no doubt that good bimanual performance is very important for skilled handball playing. The control of the non-dominant hand is especially demanding since efficient catching and throwing needs both hands. We investigated training-induced structural neuroplasticity in professional handball players using several structural neuroimaging techniques and analytic approaches and also provide a review of the literature about sport-induced structural neuroplastic alterations. Structural brain adaptations were expected in regions relevant for motor and somatosensory processing such as the grey matter (GM) of the primary/secondary motor (MI/supplementary motor area, SMA) and somatosensory cortex (SI/SII), basal ganglia, thalamus, and cerebellum and in the white matter (WM) of the corticospinal tract (CST) and corpus callosum, stronger in brain regions controlling the non-dominant left hand. Increased GM volume in handball players compared with control subjects were found in the right MI/SI, bilateral SMA/cingulate motor area, and left intraparietal sulcus. Fractional anisotropy (FA) and axial diffusivity were increased within the right CST in handball players compared with control women. Age of handball training commencement correlated inversely with GM volume in the right and left MI/SI and years of handball training experience correlated inversely with radial diffusivity in the right CST. Subcortical structures tended to be larger in handball players. The anatomical measures of the brain regions associated with handball playing were positively correlated in handball players, but not interrelated in control women. Training-induced structural alterations were found in the somatosensory-motor network of handball players, more pronounced in the right hemisphere controlling the non-dominant left hand. Correlations between handball training-related measures and anatomical differences suggest neuroplastic adaptations rather than a genetic predisposition for a ball playing

  13. Structural brain correlates associated with professional handball playing.

    Directory of Open Access Journals (Sweden)

    Jürgen Hänggi

    Full Text Available There is no doubt that good bimanual performance is very important for skilled handball playing. The control of the non-dominant hand is especially demanding since efficient catching and throwing needs both hands.We investigated training-induced structural neuroplasticity in professional handball players using several structural neuroimaging techniques and analytic approaches and also provide a review of the literature about sport-induced structural neuroplastic alterations. Structural brain adaptations were expected in regions relevant for motor and somatosensory processing such as the grey matter (GM of the primary/secondary motor (MI/supplementary motor area, SMA and somatosensory cortex (SI/SII, basal ganglia, thalamus, and cerebellum and in the white matter (WM of the corticospinal tract (CST and corpus callosum, stronger in brain regions controlling the non-dominant left hand.Increased GM volume in handball players compared with control subjects were found in the right MI/SI, bilateral SMA/cingulate motor area, and left intraparietal sulcus. Fractional anisotropy (FA and axial diffusivity were increased within the right CST in handball players compared with control women. Age of handball training commencement correlated inversely with GM volume in the right and left MI/SI and years of handball training experience correlated inversely with radial diffusivity in the right CST. Subcortical structures tended to be larger in handball players. The anatomical measures of the brain regions associated with handball playing were positively correlated in handball players, but not interrelated in control women.Training-induced structural alterations were found in the somatosensory-motor network of handball players, more pronounced in the right hemisphere controlling the non-dominant left hand. Correlations between handball training-related measures and anatomical differences suggest neuroplastic adaptations rather than a genetic predisposition for a

  14. Structural Brain Correlates Associated with Professional Handball Playing

    Science.gov (United States)

    Hänggi, Jürgen; Langer, Nicolas; Lutz, Kai; Birrer, Karin; Mérillat, Susan; Jäncke, Lutz

    2015-01-01

    Background There is no doubt that good bimanual performance is very important for skilled handball playing. The control of the non-dominant hand is especially demanding since efficient catching and throwing needs both hands. Methodology/Hypotheses We investigated training-induced structural neuroplasticity in professional handball players using several structural neuroimaging techniques and analytic approaches and also provide a review of the literature about sport-induced structural neuroplastic alterations. Structural brain adaptations were expected in regions relevant for motor and somatosensory processing such as the grey matter (GM) of the primary/secondary motor (MI/supplementary motor area, SMA) and somatosensory cortex (SI/SII), basal ganglia, thalamus, and cerebellum and in the white matter (WM) of the corticospinal tract (CST) and corpus callosum, stronger in brain regions controlling the non-dominant left hand. Results Increased GM volume in handball players compared with control subjects were found in the right MI/SI, bilateral SMA/cingulate motor area, and left intraparietal sulcus. Fractional anisotropy (FA) and axial diffusivity were increased within the right CST in handball players compared with control women. Age of handball training commencement correlated inversely with GM volume in the right and left MI/SI and years of handball training experience correlated inversely with radial diffusivity in the right CST. Subcortical structures tended to be larger in handball players. The anatomical measures of the brain regions associated with handball playing were positively correlated in handball players, but not interrelated in control women. Discussion/Conclusion Training-induced structural alterations were found in the somatosensory-motor network of handball players, more pronounced in the right hemisphere controlling the non-dominant left hand. Correlations between handball training-related measures and anatomical differences suggest neuroplastic

  15. Correlations among Galaxy Properties from the Sloan Digital Sky Survey

    Science.gov (United States)

    Li, Zhongmu; Mao, Caiyan

    2013-07-01

    Galaxies are complex systems with many properties. Correlations among galaxy properties can supply important clues for studying the formation and evolution of galaxies. Using principal component analysis and least-squares fitting, this paper investigates the correlations among galactic parameters involving more properties (color, morphology, stellar population, and absolute magnitude) than previous studies. We use a volume-limited sample (whole sample) of 75,423 galaxies that was selected from the Sloan Digital Sky Survey Data Release 2 and divided into two subsamples (blue and red samples) using a critical color of (g - r) = 0.70 mag. In addition to recovering some previous results, we also obtain some new results. First, all separators for dividing galaxies into two groups can be related via good parameter-first principal component (PC1) correlations. A critical PC1 that indicates whether or not stellar age (or the evolution of a stellar population over time) is important can be used to separate galaxies. This suggests that a statistical parameter, PC1, is helpful in understanding the physical separators of galaxies. In addition, stellar age is shown to be unimportant for red galaxies, while both stellar age and mass are dominating parameters of blue galaxies. This suggests that the various numbers of dominating parameters of galaxies may result from the use of different samples. Finally, some parameters are shown to be correlated, and quantitative fits for a few correlations are obtained, e.g., log(t) = 8.57 + 1.65 (g - r) for the age (log t) and color (g - r) of blue galaxies and log (M *) = 4.31 - 0.30 M r for the stellar mass (log M *) and absolute magnitude (M r) of red galaxies. The median relationships between various parameter pairs are also presented for comparison.

  16. Structure and Properties of Compressed Borate Glasses

    DEFF Research Database (Denmark)

    Smedskjær, Morten Mattrup; Bauer, U.; Behrens, H.

    While the influence of thermal history on the structure and properties of glasses has been thoroughly studied in the past century, the influence of pressure history has received considerably less attention. In this study, we investigate the pressure-induced changes in structure and properties in ......, hardness and crack formation from nanoindentation experiments, and overshoot in isobaric heat capacity from DSC experiments at ambient pressure. The influence of the initial boron speciation on the degree of changes in structure and properties will also be discussed....

  17. Structure-processing-property correlations in thin films of conjugated polymer nanocomposites and blends

    Science.gov (United States)

    Sreeram, Arvind

    Conjugated polymers have found several applications in recent years, in energy conversion and storage devices such as organic light emitting diodes, solar cells, batteries, and super capacitors. Thin films of polymers used for these applications need to be mechanically and thermally stable to withstand the harsh operating conditions. Although there is significant information on the optoelectronic properties of many of these polymers, there are only few studies on their mechanical properties. There is little information in the literature on how processing of these films influence mechanical properties. In the first part of this study, poly(p-phenylene vinylene) (PPV) films were prepared by thermolytic conversion of poly[p -phenylene (tetrahydrothiophenium)ethylene chloride] precursor films, at different temperatures and the kinetics of reaction was investigated using thermogravimetry and Fourier transform infrared (FTIR) spectroscopy. The mechanical properties of the films, studied using nanoindentation, showed a dependence on the extent of conversion and chemical composition of the films. The presence of chemical defects (e.g., carbonyl groups, detected using FTIR spectroscopy), was also found to have a noticeable effect on the modulus and hardness of the films. The storage modulus, E', and plasticity decreased with an increase in conversion, whereas the loss modulus, E", showed the opposite trend. Both the precursor and the fully-converted PPV films were found to have significantly lower E" than E', consistent with the glassy nature of the polymers at room temperature. In the second part of the study, polyacetylene films were synthesized by acid-catalyzed dehydration reaction of poly(vinyl alcohol) (PVA) precursor films. The kinetics of this reaction was monitored by thermogravimetry. The chemical structure of the conjugated polymer films was characterized by Raman and IR spectroscopy. Polyacetylene films incorporated with 1-propyl-3-methylimidazolium ionic liquid

  18. Identifying the structure of group correlation in the Korean financial market

    Science.gov (United States)

    Ahn, Sanghyun; Choi, Jaewon; Lim, Gyuchang; Cha, Kil Young; Kim, Sooyong; Kim, Kyungsik

    2011-06-01

    We investigate the structure of the cross-correlation in the Korean stock market. We analyze daily cross-correlations between price fluctuations of 586 different Korean stock entities for the 6-year time period from 2003 to 2008. The main purpose is to investigate the structure of group correlation and its stability by undressing the market-wide effect using the Markowitz multi-factor model and the network-based approach. We find the explicit list of significant firms in the few largest eigenvectors from the undressed correlation matrix. We also observe that each contributor is involved in the same business sectors. The structure of group correlation can not remain constant during each 1-year time period with different starting points, whereas only two largest eigenvectors are stable for 6 years 8-9 eigenvectors remain stable for half-year. The structure of group correlation in the Korean financial market is disturbed during a sufficiently short time period even though the group correlation exists as an ensemble for the 6-year time period in the evolution of the system. We verify the structure of group correlation by applying a network-based approach. In addition, we examine relations between market capitalization and businesses. The Korean stock market shows a different behavior compared to mature markets, implying that the KOSPI is a target for short-positioned investors.

  19. Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

    Science.gov (United States)

    Mengarelli, V.; Auvray, L.; Zeghal, M.

    2009-03-01

    We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

  20. Correlation between the dielectric properties and biological activities of human ex vivo hepatic tissue

    International Nuclear Information System (INIS)

    Wang, Hang; You, Fusheng; Fu, Feng; Dong, Xiuzhen; Shi, Xuetao; He, Yong; Yang, Min; Yan, Qingguo

    2015-01-01

    Dielectric properties are vital biophysical features of biological tissues, and biological activity is an index to ascertain the active state of tissues. This study investigated the potential correlation between the dielectric properties and biological activities of human hepatic tissue with prolonged ex vivo time through correlation and regression analyses. The dielectric properties of 26 cases of normal human hepatic tissue at 10 Hz to 100 MHz were measured from 15 min after isolation to 24 h at 37 °C with 90% humidity. Cell morphologies, including nucleus area (NA) and alteration rate of intercellular area (ICAR), were analyzed as indicators of biological activities. Conductivity, complex resistivity, and NA exhibited opposing changes 1 h after isolation. Relative permittivity and ex vivo time were not closely correlated (p > 0.05). The dielectric properties measured at low frequencies (i.e. <1 MHz) were more sensitive than those measured at high frequencies in reflecting the biological activity of ex vivo tissue. Highly significant correlations were found between conductivity, resistivity and the ex vivo time (p < 0.05) as well as conductivity and the cell morphology (p < 0.05). The findings indicated that establishing the correlation between the dielectric properties and biological activities of human hepatic tissue is of great significance for promoting the role of dielectric properties in biological science, particularly in human biology. (paper)

  1. Fluorescence Correlation Spectroscopy to Study Diffusion of Polymer Chains within Layered Hydrogen-Bonded Polymer Films

    Science.gov (United States)

    Pristinski, Denis; Kharlampieva, Evguenia; Sukhishvili, Svetlana

    2002-03-01

    Fluorescence Correlation Spectroscopy (FCS) has been used to probe molecular motions within polymer multilayers formed by hydrogen-bonding sequential self-assembly. Polyethylene glycol (PEG) molecules were end-labeled with the fluorescent tags, and self-assembled with polymethacrylic acid (PMAA) using layer-by-layer deposition. We have found that molecules included in the top adsorbed layer have significant mobility at the millisecond time scale, probably due to translational diffusion. However, their dynamics deviate from classical Brownian motion with a single diffusion time. Possible reasons for the deviation are discussed. We found that motions were significantly slowed with increasing depth within the PEG/PMAA multilayer. This phenomena occured in a narrow pH range around 4.0 in which intermolecular interactions were relatively weak.

  2. Composition-structure-property relation of oxide glasses

    DEFF Research Database (Denmark)

    Hermansen, Christian

    also increases such properties. Yet, these rules are not strictly followed even for the simplest binary oxide glasses, such as alkali silicates, borates and phosphates. In this thesis it is argued that the missing link between composition and properties is the glass structure. Structural models...... are proposed based on topological selection rules and experimentally verified. The relation between structure and properties is evaluated using topological constraint theory, which in its essence is a theory that quantifies the two intuitions of the glass scientist. The end result is a quantitative model...

  3. Effects of magnetic correlation on the electric properties in multiferroic materials

    International Nuclear Information System (INIS)

    Zhai, Liang-Jun; Wang, Huai-Yu

    2015-01-01

    The effects of magnetic correlation on the electric properties in the multiferroic materials are studied, where the phase transition temperature of the magnetic subsystem T m is lower than that of the electric subsystem T e . A Heisenberg-type Hamiltonian and a transverse Ising model are employed to describe the ferromagnetic and ferroelectric subsystems, respectively. We find that the magnetic correlation can influence the electric properties above the T m , and magnetic transverse and longitudinal correlations have opposite functions. In the curves of temperature dependence of polarization, kinks appear at T m which is dominated by the sharp change of decreasing rate of the magnetic correlation. The kinks can be eliminated by an external magnetic field. The magnetic transverse and longitudinal correlations play contrary roles on the manipulation of polarization by the external magnetic field. - Highlights: • Both magnetic longitudinal and transverse correlations can influence the electric subsystem through magnetoelectric (ME) coupling at any temperature. • The magnetic longitudinal and transverse correlations have contrary effects in influencing the phase transition temperature of electric subsystem. • The electric phase transition temperature decrease with the ME coupling strength, while it was not so by mean-field theory. • An external field can make the influence smoother around the transition point, and can enhance the electric polarization. • Magnetic longitudinal and transverse correlations have contrary effects on the manipulation of polarization by magnetic field at temperature above the magnetic phase transition point

  4. The effect of spatial confinement on the noble-gas HArF molecule: structure and electric properties

    International Nuclear Information System (INIS)

    Kozłowska, Justyna; Bartkowiak, Wojciech

    2014-01-01

    Highlights: • The structure and electrical properties of HArF in spatial confinement are analyzed. • Orbital compression leads to decrease of bond lengths in the HArF molecule. • Spatial restriction causes a drop of the molecular (hyper)polarizabilities. • Spatial confinement reduces the electron correlation contribution to μ, α and β. - Abstract: A systematic study on the dipole moment and (hyper)polarizabilities of argon fluorohydride under spatial restriction was performed. Detailed analysis of the confinement induced changes in the structure of HArF is also presented. In order to render the influence of chemical compression on the properties in question a two-dimensional harmonic oscillator potential, mimicking a cylindrical confinement, was applied. Through the comparison of the results obtained for HArF with those of HF the effect of Ar insertion on the above properties was discussed. A hierarchy of ab initio methods including HF, MP2, CCSD and CCSD(T), has been employed to investigate the effect of orbital compression on the electron correlation contribution to the studied electric properties. It was observed that the external confining potential modifies the electronic contributions to the dipole moment and (hyper)polarizabilities of HArF. In particular, the first hyperpolarizability of HArF is remarkably smaller than that of the unconfined HArF molecule

  5. The effect of spatial confinement on the noble-gas HArF molecule: structure and electric properties

    Energy Technology Data Exchange (ETDEWEB)

    Kozłowska, Justyna; Bartkowiak, Wojciech, E-mail: wojciech.bartkowiak@pwr.edu.pl

    2014-09-30

    Highlights: • The structure and electrical properties of HArF in spatial confinement are analyzed. • Orbital compression leads to decrease of bond lengths in the HArF molecule. • Spatial restriction causes a drop of the molecular (hyper)polarizabilities. • Spatial confinement reduces the electron correlation contribution to μ, α and β. - Abstract: A systematic study on the dipole moment and (hyper)polarizabilities of argon fluorohydride under spatial restriction was performed. Detailed analysis of the confinement induced changes in the structure of HArF is also presented. In order to render the influence of chemical compression on the properties in question a two-dimensional harmonic oscillator potential, mimicking a cylindrical confinement, was applied. Through the comparison of the results obtained for HArF with those of HF the effect of Ar insertion on the above properties was discussed. A hierarchy of ab initio methods including HF, MP2, CCSD and CCSD(T), has been employed to investigate the effect of orbital compression on the electron correlation contribution to the studied electric properties. It was observed that the external confining potential modifies the electronic contributions to the dipole moment and (hyper)polarizabilities of HArF. In particular, the first hyperpolarizability of HArF is remarkably smaller than that of the unconfined HArF molecule.

  6. RaptorX-Property: a web server for protein structure property prediction.

    Science.gov (United States)

    Wang, Sheng; Li, Wei; Liu, Shiwang; Xu, Jinbo

    2016-07-08

    RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent accessibility (ACC) and disorder regions (DISO). DeepCNF not only models complex sequence-structure relationship by a deep hierarchical architecture, but also interdependency between adjacent property labels. Our experimental results show that, tested on CASP10, CASP11 and the other benchmarks, this server can obtain ∼84% Q3 accuracy for 3-state SS, ∼72% Q8 accuracy for 8-state SS, ∼66% Q3 accuracy for 3-state solvent accessibility, and ∼0.89 area under the ROC curve (AUC) for disorder prediction. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

  7. LASERS, ACTIVE MEDIA: The aqueous-polyelectrolyte dye solution as an active laser medium

    Science.gov (United States)

    Akimov, A. I.; Saletskii, A. M.

    2000-11-01

    The spectral, luminescent, and lasing properties of aqueous solutions of a cationic dye rhodamine 6G with additions of anion polyelectrolytes — polyacrylic and polymethacrylic acids — are studied. It is found that the energy and spectral properties of lasing of these solutions depend on the ratio of concentrations of polyelectrolyte and molecules. It is also found that the lasing parameters of aqueous-polyelectrolyte dye solutions can be controlled by changing the structure of the molecular system. The variation in the structure of aqueous-polyelectrolyte dye solutions of rhodamine 6G resulted in an almost five-fold increase in the lasing efficiency compared to that in aqueous dye solutions.

  8. First principles study of structural and electronic properties of different phases of boron nitride

    Energy Technology Data Exchange (ETDEWEB)

    Ahmed, Rashid [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan)], E-mail: rasofi@hotmail.com; Fazal-e-Aleem [Centre for High Energy Physics, University of the Punjab, Lahore 54590 (Pakistan); Hashemifar, S. Javad; Akbarzadeh, Hadi [Department of Physics, Isfahan University of Technology, 84156 Isfahan (Iran, Islamic Republic of)

    2007-11-15

    A theoretical study of structural and electronic properties of the four phases of BN (zincblende, wurtzite, hexagonal and rhombohedral) is presented. The calculations are done by full potential (linear) augmented plane wave plus local orbitals (APW+lo) method based on the density functional theory (DFT) as employed in WIEN2k code. Using the local density approximation (LDA) and generalized gradient approximation (GGA-PBE) for the exchange correlation energy functional, we have calculated lattice parameters, bulk modulus, its pressure derivative and cohesive energy. In order to calculate electronic band structure, another form of the generalized gradient approximation proposed by Engel and Vosko (GGA-EV) has been employed along with LDA and GGA-PBE. It is found that all the three approximations exhibit similar band structure qualitatively. However, GGA-EV gives energy band gap values closer to the measured data. Our results for structural and electronic properties are compared with the experimental and other theoretical results wherever these are available.

  9. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Science.gov (United States)

    Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

    2015-01-01

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

  10. Structural distortion and electronic properties of NiO under high pressure: an ab initio GGA+U study

    International Nuclear Information System (INIS)

    Zhang Weibing; Hu Yulin; Han Keli; Tang Biyu

    2006-01-01

    The structural distortion and electronic properties of NiO under high pressure are investigated by means of first-principles calculations within the density functional theory (DFT) in the generalized gradient approximation (GGA). The strong electronic correlations are also taken into account in the form of GGA+U. Recent experiments implied that previous local density approximation (LDA) calculations incorrectly predicted structural distortion under high pressure, especially above 60 GPa. The present results show that even GGA calculations do not give a proper description of structural distortion under high pressure, although much improved structural and bulk properties are obtained. When strong correlations are included, overall agreement of the structural distortions of NiO under high pressure is obtained. The lattice constants a and c as well as the axial ratio c/a are in good agreement with experiment over the entire experimental pressure range. The successful prediction of the structural distortion of GGA+U can be attributed to the reasonable description of nearest-neighbour magnetic exchange interactions. In addition, we also analyse the density of states under different pressures. Present results indicate that, with increasing pressure, the bandwidth increases and the bandgap transits from being a mixture of charge-transfer and Mott-Hubbard type towards solely Mott-Hubbard type

  11. Relation between the development of structure and the properties of network polymers

    International Nuclear Information System (INIS)

    Williams, D.R.G.; Allen, P.E.M.; Simon, G.P.

    1989-01-01

    It was shown by various techniques that the development of structure in the early stages of cure determines the final structure and properties of glassy three-dimensional networks. Solid state [ 13 C]-nuclear magnetic resonance (NMR) techniques identified the structure groupings and the extent of heterogeneity soon after the commencement of polymerization through to the glassy state. Observations of the changes in mobility of groups during cure were correlated with the development of bulk properties such as the glass transition and compressive strength. Computer simulation of the kinetics of the polymerization based on a three-dimensional lattice closely followed the trends observed by experiment and provided insight into the formation of clusters of reacted polymer surrounded by pools of unreacted monomer. The difficulty in obtaining full cure was clearly associated with the presence of trapped reactive centres within the cluster. Observation of the behaviour of small probe or tracer molecules by NMR was shown to be a potent technique for investigating the organization of networks. 28 refs., 12 figs

  12. Correlation between locally deformed structure and oxide film properties in austenitic stainless steel irradiated with neutrons

    Energy Technology Data Exchange (ETDEWEB)

    Chimi, Yasuhiro, E-mail: chimi.yasuhiro@jaea.go.jp [Japan Atomic Energy Agency (JAEA), 2-4 Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Kitsunai, Yuji [Nippon Nuclear Fuel Development, 2163 Narita-cho, Oarai-machi, Higashi-ibaraki-gun, Ibaraki 311-1313 (Japan); Kasahara, Shigeki [Japan Atomic Energy Agency (JAEA), 2-4 Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan); Chatani, Kazuhiro; Koshiishi, Masato [Nippon Nuclear Fuel Development, 2163 Narita-cho, Oarai-machi, Higashi-ibaraki-gun, Ibaraki 311-1313 (Japan); Nishiyama, Yutaka [Japan Atomic Energy Agency (JAEA), 2-4 Shirakata, Tokai-mura, Naka-gun, Ibaraki 319-1195 (Japan)

    2016-07-15

    To elucidate the mechanism of irradiation-assisted stress corrosion cracking (IASCC) in high-temperature water for neutron-irradiated austenitic stainless steels (SSs), the locally deformed structures, the oxide films formed on the deformed areas, and their correlation were investigated. Tensile specimens made of irradiated 316L SSs were strained 0.1%–2% at room temperature or at 563 K, and the surface structures and crystal misorientation among grains were evaluated. The strained specimens were immersed in high-temperature water, and the microstructures of the oxide films on the locally deformed areas were observed. The appearance of visible step structures on the specimens' surface depended on the neutron dose and the applied strain. The surface oxides were observed to be prone to increase in thickness around grain boundaries (GBs) with increasing neutron dose and increasing local strain at the GBs. No penetrative oxidation was observed along GBs or along surface steps. - Highlights: • Visible step structures depend on the neutron dose and the applied strain. • Local strain at grain boundaries was accumulated with the neutron dose. • Oxide thickness increases with neutron dose and local strain at grain boundaries. • No penetrative oxidation was observed along grain boundaries or surface steps.

  13. Structure of a financial cross-correlation matrix under attack

    Science.gov (United States)

    Lim, Gyuchang; Kim, SooYong; Kim, Junghwan; Kim, Pyungsoo; Kang, Yoonjong; Park, Sanghoon; Park, Inho; Park, Sang-Bum; Kim, Kyungsik

    2009-09-01

    We investigate the structure of a perturbed stock market in terms of correlation matrices. For the purpose of perturbing a stock market, two distinct methods are used, namely local and global perturbation. The former involves replacing a correlation coefficient of the cross-correlation matrix with one calculated from two Gaussian-distributed time series while the latter reconstructs the cross-correlation matrix just after replacing the original return series with Gaussian-distributed time series. Concerning the local case, it is a technical study only and there is no attempt to model reality. The term ‘global’ means the overall effect of the replacement on other untouched returns. Through statistical analyses such as random matrix theory (RMT), network theory, and the correlation coefficient distributions, we show that the global structure of a stock market is vulnerable to perturbation. However, apart from in the analysis of inverse participation ratios (IPRs), the vulnerability becomes dull under a small-scale perturbation. This means that these analysis tools are inappropriate for monitoring the whole stock market due to the low sensitivity of a stock market to a small-scale perturbation. In contrast, when going down to the structure of business sectors, we confirm that correlation-based business sectors are regrouped in terms of IPRs. This result gives a clue about monitoring the effect of hidden intentions, which are revealed via portfolios taken mostly by large investors.

  14. The cross-correlation analysis of multi property of stock markets based on MM-DFA

    Science.gov (United States)

    Yang, Yujun; Li, Jianping; Yang, Yimei

    2017-09-01

    In this paper, we propose a new method called DH-MXA based on distribution histograms of Hurst surface and multiscale multifractal detrended fluctuation analysis. The method allows us to investigate the cross-correlation characteristics among multiple properties of different stock time series. It may provide a new way of measuring the nonlinearity of several signals. It also can provide a more stable and faithful description of cross-correlation of multiple properties of stocks. The DH-MXA helps us to present much richer information than multifractal detrented cross-correlation analysis and allows us to assess many universal and subtle cross-correlation characteristics of stock markets. We show DH-MXA by selecting four artificial data sets and five properties of four stock time series from different countries. The results show that our proposed method can be adapted to investigate the cross-correlation of stock markets. In general, the American stock markets are more mature and less volatile than the Chinese stock markets.

  15. Structure properties of the 3He-4He mixture at T = O K

    International Nuclear Information System (INIS)

    Boronat, J.; Polls, A.; Fabrocini, A.

    1993-01-01

    The spatial structure properties of 3 He- 4 He mixtures at T = O K are investigated using the hypernetted-chain formalism. The variational wave function used to describe the ground-state of the mixture is a simple generalization of the trial wave functions for pure phases and contains two- and three-body correlations. The elementary diagrams are taken into account by means of an extension of the scaling approximation to the mixtures. The two-body distribution (g (α,β) (r)) and the structure functions (S (α,β) (k)) together with the different spin-spin distribution functions for the 3 He component in the mixture are analyzed for several concentrations of 3 He. Two sum-rules, for the direct and the exchange part of the g (3,3) (r), are used to ascertain the importance of the full treatment of the Fermi statistics in the calculation. The statistical correlations are found responsible for the main differences between the several components of the distribution function. Due to its low concentration, 3 He behaves as a quasi-free Fermi gas, as far as the statistical correlations are concerned, although it is strongly correlated with the 4 He atoms through the interatomic potential

  16. Two new bivariate zero-inflated generalized Poisson distributions with a flexible correlation structure

    Directory of Open Access Journals (Sweden)

    Chi Zhang

    2015-05-01

    Full Text Available To model correlated bivariate count data with extra zero observations, this paper proposes two new bivariate zero-inflated generalized Poisson (ZIGP distributions by incorporating a multiplicative factor (or dependency parameter λ, named as Type I and Type II bivariate ZIGP distributions, respectively. The proposed distributions possess a flexible correlation structure and can be used to fit either positively or negatively correlated and either over- or under-dispersed count data, comparing to the existing models that can only fit positively correlated count data with over-dispersion. The two marginal distributions of Type I bivariate ZIGP share a common parameter of zero inflation while the two marginal distributions of Type II bivariate ZIGP have their own parameters of zero inflation, resulting in a much wider range of applications. The important distributional properties are explored and some useful statistical inference methods including maximum likelihood estimations of parameters, standard errors estimation, bootstrap confidence intervals and related testing hypotheses are developed for the two distributions. A real data are thoroughly analyzed by using the proposed distributions and statistical methods. Several simulation studies are conducted to evaluate the performance of the proposed methods.

  17. Effect of ion irradiation on the surface, structural and mechanical properties of brass

    Science.gov (United States)

    Ahmad, Shahbaz; Bashir, Shazia; Ali, Nisar; Umm-i-Kalsoom; Yousaf, Daniel; Faizan-ul-Haq; Naeem, Athar; Ahmad, Riaz; Khlaeeq-ur-Rahman, M.

    2014-04-01

    Modifications to the surface, structural and mechanical properties of brass after ion irradiation have been investigated. Brass targets were bombarded by carbon ions of 2 MeV energy from a Pelletron linear accelerator for various fluences ranging from 56 × 1012 to 26 × 1013 ions/cm2. A scanning electron microscope and X-ray diffractometer were utilized to analyze the surface morphology and crystallographic structure respectively. To explore the mechanical properties e.g., yield stress, ultimate tensile strength and microhardness of irradiated brass, an universal tensile testing machine and Vickers microhardness tester were used. Scanning electron microscopy results revealed an irregular and randomly distributed sputter morphology for a lower ion fluence. With increasing ion fluence, the incoherently shaped structures were transformed into dendritic structures. Nano/micro sized craters and voids, along with the appearance of pits, were observed at the maximum ion fluence. From X-ray diffraction results, no new phases were observed to be formed in the brass upon irradiation. However, a change in the peak intensity and higher and lower angle shifting were observed, which represents the generation of ion-induced defects and stresses. Analyses confirmed modifications in the mechanical properties of irradiated brass. The yield stress, ultimate tensile strength and hardness initially decreased and then increased with increasing ion fluence. The changes in the mechanical properties of irradiated brass are well correlated with surface and crystallographic modifications and are attributed to the generation, augmentation, recombination and annihilation of the ion-induced defects.

  18. Environmental Correlation and Spatial Autocorrelation of Soil Properties in Keller Peninsula, Maritime Antarctica

    Directory of Open Access Journals (Sweden)

    André Geraldo de Lima Moraes

    2018-01-01

    Full Text Available ABSTRACT: The pattern of variation in soil and landform properties in relation to environmental covariates are closely related to soil type distribution. The aim of this study was to apply digital soil mapping techniques to analysis of the pattern of soil property variation in relation to environmental covariates under periglacial conditions at Keller Peninsula, Maritime Antarctica. We considered the hypothesis that covariates normally used for environmental correlation elsewhere can be adequately employed in periglacial areas in Maritime Antarctica. For that purpose, 138 soil samples from 47 soil sites were collected for analysis of soil chemical and physical properties. We tested the correlation between soil properties (clay, potassium, sand, organic carbon, and pH and environmental covariates. The environmental covariates selected were correlated with soil properties according to the terrain attributes of the digital elevation model (DEM. The models evaluated were linear regression, ordinary kriging, and regression kriging. The best performance was obtained using normalized height as a covariate, with an R2 of 0.59 for sand. In contrast, the lowest R2 of 0.15 was obtained for organic carbon, also using the regression kriging method. Overall, results indicate that, despite the predominant periglacial conditions, the environmental covariates normally used for digital terrain mapping of soil properties worldwide can be successfully employed for understanding the main variations in soil properties and soil-forming factors in this region.

  19. Correlating substituent parameter values to electron transport properties of molecules

    International Nuclear Information System (INIS)

    Vedova-Brook, Natalie; Matsunaga, Nikita; Sohlberg, Karl

    2004-01-01

    There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values (σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared (R 2 ) of 0.863

  20. Structures and properties of spatially distorted porphyrins

    International Nuclear Information System (INIS)

    Golubchikov, Oleg A; Kuvshinova, Elizaveta M; Pukhovskaya, Svetlana G

    2005-01-01

    The published data on the structures and properties of porphyrins with distorted aromatic macrocycles are generalised and analysed. Data on the crystal structures, spectra and kinetics of formation and dissociation of their coordination derivatives are summarised. It is demonstrated that the distortion of the planar structure of the tetrapyrrole core is one of the most efficient means of controlling spectral, physicochemical and coordination properties of these compounds.

  1. Correlations between ultrasonic pulse wave velocities and rock properties of quartz-mica schist

    Directory of Open Access Journals (Sweden)

    Bharti Chawre

    2018-06-01

    Full Text Available Physico-mechanical properties are critically important parameters for rocks. This study aims to examine some of the rock properties of quartz-mica schist (QMS rocks in a cost-effective manner by establishing correlations between non-destructive and destructive tests. Using simple regression analysis, good correlations were obtained between the pulse wave velocities and the properties of QMS rocks. The results were further improved by using multiple regression analysis as compared to those obtained by the simple linear regression analysis. The results were also compared to the ones obtained by other empirical equations available. The general equations encompassing all types of rocks did not give reliable results of rock properties and showed large relative errors, ranging from 23% to 1146%. It is suggested that empirical correlations must be investigated separately for different types of rocks. The general empirical equations should not be used for the design and planning purposes before they are verified at least on one rock sample from the project site, as they may contain large unacceptable errors. Keywords: Pulse wave velocity, Physico-mechanical properties, Quartz-mica schist (QMS rocks, Non-destructive methods, Static elastic constants, Dynamic elastic constants

  2. Analyses of the structure of group correlations in Korean financial markets

    Science.gov (United States)

    Ko, Jeung Su; Lim, Gyuchang; Kim, Kyungsik

    2012-12-01

    In this paper, we construct and analyze the structure of cross-correlations in two Korean stock markets, the Korea Composite Stock Price Index (KOSPI) and the Korea Securities Dealers Automated Quotation (KOSDAQ). We investigate a remarkable agreement between the theoretical prediction and the empirical data concerning the density of eigenvalues in the KOSPI and the KOSDAQ. We estimate daily cross-correlations with respect to price fluctuations of 629 KOSPI and 650 KOSDAQ stock entities for the period from 2006 to 2010. The research for the structure of group correlations undress the market-wide effect by using the Markowitz multi-factor model and network-based approach. We find stock entities that involve the same business sectors and verify the structure of group correlations by applying a network-based approach. In particular, the KOSPI has a dense correlation besides overall group correlations for stock entities, whereas both correlations are less for the KOSDAQ than for the KOSPI.

  3. The properties of realized volatility and realized correlation: Evidence from the Indian stock market

    Science.gov (United States)

    Gkillas (Gillas), Konstantinos; Vortelinos, Dimitrios I.; Saha, Shrabani

    2018-02-01

    This paper investigates the properties of realized volatility and correlation series in the Indian stock market by employing daily data converting to monthly frequency of five different stock indices from January 2, 2006 to November 30, 2014. Using non-parametric estimation technique the properties examined include normality, long-memory, asymmetries, jumps, and heterogeneity. The realized volatility is a useful technique which provides a relatively accurate measure of volatility based on the actual variance which is beneficial for asset management in particular for non-speculative funds. The results show that realized volatility and correlation series are not normally distributed, with some evidence of persistence. Asymmetries are also evident in both volatilities and correlations. Both jumps and heterogeneity properties are significant; whereas, the former is more significant than the latter. The findings show that properties of volatilities and correlations in Indian stock market have similarities as that show in the stock markets in developed countries such as the stock market in the United States which is more prevalent for speculative business traders.

  4. Ab-initio study of structural, vibrational and optical properties of solid oxidizers

    Energy Technology Data Exchange (ETDEWEB)

    Yedukondalu, N.; Vaitheeswaran, G., E-mail: gvsp@uohyd.ernet.in

    2016-09-15

    We report the structural, elastic and vibrational properties of five ionic-molecular solid oxidizers MNO{sub 3} (M = Li, Na, K) and MClO{sub 3} (M = Na, K). By treating long range electron-correlation effects, dispersion corrected method leads to more accurate predictions of structural properties and phase stability of KNO{sub 3} polymorphs. The obtained elastic moduli show soft nature of these materials and are consistent with Ultrasonic Pulse Echo measurements. We made a complete assignment of vibrational modes which are in good accord with available experimental results. From calculated IR and Raman spectra, it is found that the vibrational frequencies show a red-shift from Li → Na → K (Na → K) and N → Cl for nitrates (chlorates) due to increase in mass of metal and non-metal atoms, respectively. The calculated electronic structure using recently developed Tran-Blaha modified Becke-Johnson potential show that the materials are wide band gap insulators with predominant ionic bonding between M{sup +} (metal) and NO{sub 3}{sup −}/ClO{sub 3}{sup −} ions and covalent bonding (N−O and Cl−O) within nitrate and chlorate anionic group. From the calculated optical spectra, we observe that electric-dipole transitions are due to nitrate/chlorate group below 20 eV and cationic transitions occur above 20 eV. The calculated reflectivity spectra are consistent with the available experimental measurements. - Highlights: • Ground state properties with inclusion of dispersion correction method. • Elastic constants and mechanical properties. • Vibrational spectra and their complete assignment. • Raman and IR spectra. • Electronic structure and optical properties using TB-mBJ potential.

  5. Multiscale mechanics of hierarchical structure/property relationships in calcified tissues and tissue/material interfaces

    International Nuclear Information System (INIS)

    Katz, J. Lawrence; Misra, Anil; Spencer, Paulette; Wang, Yong; Bumrerraj, Sauwanan; Nomura, Tsutomu; Eppell, Steven J.; Tabib-Azar, Massood

    2007-01-01

    This paper presents a review plus new data that describes the role hierarchical nanostructural properties play in developing an understanding of the effect of scale on the material properties (chemical, elastic and electrical) of calcified tissues as well as the interfaces that form between such tissues and biomaterials. Both nanostructural and microstructural properties will be considered starting with the size and shape of the apatitic mineralites in both young and mature bovine bone. Microstructural properties for human dentin and cortical and trabecular bone will be considered. These separate sets of data will be combined mathematically to advance the effects of scale on the modeling of these tissues and the tissue/biomaterial interfaces as hierarchical material/structural composites. Interfacial structure and properties to be considered in greatest detail will be that of the dentin/adhesive (d/a) interface, which presents a clear example of examining all three material properties, (chemical, elastic and electrical). In this case, finite element modeling (FEA) was based on the actual measured values of the structure and elastic properties of the materials comprising the d/a interface; this combination provides insight into factors and mechanisms that contribute to premature failure of dental composite fillings. At present, there are more elastic property data obtained by microstructural measurements, especially high frequency ultrasonic wave propagation (UWP) and scanning acoustic microscopy (SAM) techniques. However, atomic force microscopy (AFM) and nanoindentation (NI) of cortical and trabecular bone and the dentin-enamel junction (DEJ) among others have become available allowing correlation of the nanostructural level measurements with those made on the microstructural level

  6. Data on correlation between Aβ42 structural aggregation propensity and toxicity in bacteria

    Directory of Open Access Journals (Sweden)

    Anita Carija

    2016-06-01

    Full Text Available Protein aggregation and amyloid formation is a hallmark of an increasing number of human disorders. Because protein aggregation is deleterious for the cell physiology and results in a decrease in overall cell fitness, it is thought that natural selection acts to purify aggregating proteins during evolution. This data article contains complementary figures and results related to the research article entitled “Selection against toxic aggregation-prone protein sequences in bacteria” (Navarro et al., 2014 [1]. Here, we used the AGGRESCAN3D (A3D server, a novel in house predictor that forecasts protein aggregation properties in protein structures to illustrate a striking correlation between the structure-based predictions of aggregation propensities for Alzheimer’s Aβ42 peptide variants and their previously reported deleterious effects in bacteria.

  7. Experimental Correlation between Nonlinear Optical and Magnetotransport Properties Observed in Au-Co Thin Films

    Directory of Open Access Journals (Sweden)

    Kaida Yang

    2016-01-01

    Full Text Available Magnetic materials where at least one dimension is in the nanometer scale typically exhibit different magnetic, magnetotransport, and magnetooptical properties compared to bulk materials. Composite magnetic thin films where the matrix composition, magnetic cluster size, and overall composite film thickness can be experimentally tailored via adequate processing or growth parameters offer a viable nanoscale platform to investigate possible correlations between nonlinear magnetooptical and magnetotransport properties, since both types of properties are sensitive to the local magnetization landscape. It has been shown that the local magnetization contrast affects the nonlinear magnetooptical properties as well as the magnetotransport properties in magnetic-metal/nonmagnetic metal multilayers; thus, nanocomposite films showcase another path to investigate possible correlations between these distinct properties which may prove useful for sensing applications.

  8. Correlated spin glass generated by structural disorder in the amorphous Dy6Fe74B20 alloy

    Science.gov (United States)

    Tejada, J.; Martinez, B.; Labarta, A.; Chudnovsky, E. M.

    1991-10-01

    Magnetic properties of the amorphous Dy-Fe-B alloy are studied in terms of the correlated-spin-glass approach of Chudnovsky et al.$-- Features predicted by the theory are clearly observed in the experiment. It is shown that the magnetization law may be presented in the form where it is determined by the dimensionless correlation function of structural disorder, C(y), only. The analysis of the magnetization curve allows one to distinguish between different models of disorder in amorphous solids. Experimental data on Dy-Fe-B are in favor of C=exp(-1/2y2).

  9. Correlated spin glass generated by structural disorder in the amorphous Dy6Fe74B20 alloy

    International Nuclear Information System (INIS)

    Tejada, J.; Martinez, B.; Labarta, A.; Chudnovsky, E.M.

    1991-01-01

    Magnetic properties of the amorphous Dy-Fe-B alloy are studied in terms of the correlated-spin-glass approach of Chudnovsky et al.$---- Features predicted by the theory are clearly observed in the experiment. It is shown that the magnetization law may be presented in the form where it is determined by the dimensionless correlation function of structural disorder, C(y), only. The analysis of the magnetization curve allows one to distinguish between different models of disorder in amorphous solids. Experimental data on Dy-Fe-B are in favor of C=exp(-1/2y 2 )

  10. Structural, electronic and elastic properties of RERu{sub 2} (RE=Pr and Nd) Laves phase intermetallic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Shrivastava, Deepika, E-mail: deepika89shrivastava@gmail.com; Sanyal, Sankar P. [Department of Physics, Barkatullah university, Bhopal, 462026 (India)

    2016-05-06

    We have performed the first-principles calculations to study the structural, electronic and elastic properties of RERu{sub 2} (RE = Pr and Nd) Laves phase intermetallic compounds using full-potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT) within the generalized gradient approximation (GGA) for exchange and correlation potential. The optimized lattices constant are in reasonable agreement with available experimental data. The electronic properties are analyzed in terms of band structures, total and partial density of states, which confirm their metallic character. The calculated elastic constants infer that these compounds are mechanically stable in C15 (MgCu{sub 2} type) structure and found to be ductile in nature.

  11. Establishing structure-property correlations and classification of base oils using statistical techniques and artificial neural networks

    International Nuclear Information System (INIS)

    Kapur, G.S.; Sastry, M.I.S.; Jaiswal, A.K.; Sarpal, A.S.

    2004-01-01

    The present paper describes various classification techniques like cluster analysis, principal component (PC)/factor analysis to classify different types of base stocks. The API classification of base oils (Group I-III) has been compared to a more detailed NMR derived chemical compositional and molecular structural parameters based classification in order to point out the similarities of the base oils in the same group and the differences between the oils placed in different groups. The detailed compositional parameters have been generated using 1 H and 13 C nuclear magnetic resonance (NMR) spectroscopic methods. Further, oxidation stability, measured in terms of rotating bomb oxidation test (RBOT) life, of non-conventional base stocks and their blends with conventional base stocks, has been quantitatively correlated with their 1 H NMR and elemental (sulphur and nitrogen) data with the help of multiple linear regression (MLR) and artificial neural networks (ANN) techniques. The MLR based model developed using NMR and elemental data showed a high correlation between the 'measured' and 'estimated' RBOT values for both training (R=0.859) and validation (R=0.880) data sets. The ANN based model, developed using fewer number of input variables (only 1 H NMR data) also showed high correlation between the 'measured' and 'estimated' RBOT values for training (R=0.881), validation (R=0.860) and test (R=0.955) data sets

  12. Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

    KAUST Repository

    Baqais, Amal Ali Abdulallh; Curutchet, Antton; Ziani, Ahmed; Ait Ahsaine, Hassan; Sautet, Philippe; Takanabe, Kazuhiro; Le Bahers, Tangui

    2017-01-01

    Single-phase bismuth silver oxysulfide, BiAgOS, was prepared by a hydrothermal method. Its structural, morphological and optoelectronic properties were investigated and compared with bismuth copper oxysulfide (BiCuOS). Rietveld refinement of the powder X-ray diffraction (XRD) measurements revealed that the BiAgOS and BiCuOS crystals have the same structure as ZrSiCuAs: the tetragonal space group P4/nmm. X-ray photoelectron spectroscopy (XPS) analyses confirmed that the BiAgOS has a high purity, in contrast with BiCuOS, which tends to have Cu vacancies. The Ag has a monovalent oxidation state, whereas Cu is present in the oxidation states of +1 and +2 in the BiCuOS system. Combined with experimental measurements, density functional theory calculations employing the range-separated hybrid HSE06 exchange-correlation functional with spin-orbit coupling quantitatively elucidated photophysical properties such as ab-sorption coefficients, effective masses and dielectric constants. BiCuOS and BiAgOS were found to have indirect bandgaps of 1.1 and 1.5 eV, respectively. Both possess high dielectric constants and low electron and hole effective masses. Therefore, these materials are expected to have high exciton dissociation capabilities and excellent carrier diffusion properties. This study reveals that BiAgOS is a promising candidate for photoconversion applications.

  13. Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

    KAUST Repository

    Baqais, Amal Ali Abdulallh

    2017-09-18

    Single-phase bismuth silver oxysulfide, BiAgOS, was prepared by a hydrothermal method. Its structural, morphological and optoelectronic properties were investigated and compared with bismuth copper oxysulfide (BiCuOS). Rietveld refinement of the powder X-ray diffraction (XRD) measurements revealed that the BiAgOS and BiCuOS crystals have the same structure as ZrSiCuAs: the tetragonal space group P4/nmm. X-ray photoelectron spectroscopy (XPS) analyses confirmed that the BiAgOS has a high purity, in contrast with BiCuOS, which tends to have Cu vacancies. The Ag has a monovalent oxidation state, whereas Cu is present in the oxidation states of +1 and +2 in the BiCuOS system. Combined with experimental measurements, density functional theory calculations employing the range-separated hybrid HSE06 exchange-correlation functional with spin-orbit coupling quantitatively elucidated photophysical properties such as ab-sorption coefficients, effective masses and dielectric constants. BiCuOS and BiAgOS were found to have indirect bandgaps of 1.1 and 1.5 eV, respectively. Both possess high dielectric constants and low electron and hole effective masses. Therefore, these materials are expected to have high exciton dissociation capabilities and excellent carrier diffusion properties. This study reveals that BiAgOS is a promising candidate for photoconversion applications.

  14. Structural and functional cerebral correlates of hypnotic suggestibility.

    Directory of Open Access Journals (Sweden)

    Alexa Huber

    Full Text Available Little is known about the neural bases of hypnotic suggestibility, a cognitive trait referring to the tendency to respond to hypnotic suggestions. In the present magnetic resonance imaging study, we performed regression analyses to assess hypnotic suggestibility-related differences in local gray matter volume, using voxel-based morphometry, and in waking resting state functional connectivity of 10 resting state networks, in 37 healthy women. Hypnotic suggestibility was positively correlated with gray matter volume in portions of the left superior and medial frontal gyri, roughly overlapping with the supplementary and pre-supplementary motor area, and negatively correlated with gray matter volume in the left superior temporal gyrus and insula. In the functional connectivity analysis, hypnotic suggestibility was positively correlated with functional connectivity between medial posterior areas, including bilateral posterior cingulate cortex and precuneus, and both the lateral visual network and the left fronto-parietal network; a positive correlation was also found with functional connectivity between the executive-control network and a right postcentral/parietal area. In contrast, hypnotic suggestibility was negatively correlated with functional connectivity between the right fronto-parietal network and the right lateral thalamus. These findings demonstrate for the first time a correlation between hypnotic suggestibility, the structural features of specific cortical regions, and the functional connectivity during the normal resting state of brain structures involved in imagery and self-monitoring activity.

  15. Structural and functional cerebral correlates of hypnotic suggestibility.

    Science.gov (United States)

    Huber, Alexa; Lui, Fausta; Duzzi, Davide; Pagnoni, Giuseppe; Porro, Carlo Adolfo

    2014-01-01

    Little is known about the neural bases of hypnotic suggestibility, a cognitive trait referring to the tendency to respond to hypnotic suggestions. In the present magnetic resonance imaging study, we performed regression analyses to assess hypnotic suggestibility-related differences in local gray matter volume, using voxel-based morphometry, and in waking resting state functional connectivity of 10 resting state networks, in 37 healthy women. Hypnotic suggestibility was positively correlated with gray matter volume in portions of the left superior and medial frontal gyri, roughly overlapping with the supplementary and pre-supplementary motor area, and negatively correlated with gray matter volume in the left superior temporal gyrus and insula. In the functional connectivity analysis, hypnotic suggestibility was positively correlated with functional connectivity between medial posterior areas, including bilateral posterior cingulate cortex and precuneus, and both the lateral visual network and the left fronto-parietal network; a positive correlation was also found with functional connectivity between the executive-control network and a right postcentral/parietal area. In contrast, hypnotic suggestibility was negatively correlated with functional connectivity between the right fronto-parietal network and the right lateral thalamus. These findings demonstrate for the first time a correlation between hypnotic suggestibility, the structural features of specific cortical regions, and the functional connectivity during the normal resting state of brain structures involved in imagery and self-monitoring activity.

  16. Tribological properties of nanostripe surface structures-a design concept for improving tribological properties

    International Nuclear Information System (INIS)

    Miyake, K; Nakano, M; Korenaga, A; Mano, H; Ando, Y

    2010-01-01

    The tribological properties of nanostripe surface structures were investigated using a pin-on-plate tribometer in order to propose a design concept for improving the tribological properties. The authors used four kinds of nanostripe structures consisting of different combinations of materials (Fe-Au, C-SiC, Al-Al 2 O 3 and Al-Pt) fabricated by a process they had previously proposed. The frictional properties of the nanostripe structures depended on the materials that constituted the nanostripes. When the sliding direction in friction tests was parallel to the microgrooves, nanostripe structures remained on all surfaces even after friction tests. Based on the friction test results, the authors considered a design concept for nanostripe structures in tribological applications.

  17. Effect of ion irradiation on the surface, structural and mechanical properties of brass

    Energy Technology Data Exchange (ETDEWEB)

    Ahmad, Shahbaz; Bashir, Shazia, E-mail: shaziabashir@gcu.edu.pk; Ali, Nisar; Umm-i-Kalsoom,; Yousaf, Daniel; Faizan-ul-Haq,; Naeem, Athar; Ahmad, Riaz; Khlaeeq-ur-Rahman, M.

    2014-04-01

    Highlights: • Brass targets were exposed to carbon ions of energy 2 MeV. • The effect of ion dose has been investigated. • The surface morphology is investigated by SEM analysis. • XRD analysis is performed to reveal structural modification. • Mechanical properties were investigated by tensile testing and microhardness testing. - Abstract: Modifications to the surface, structural and mechanical properties of brass after ion irradiation have been investigated. Brass targets were bombarded by carbon ions of 2 MeV energy from a Pelletron linear accelerator for various fluences ranging from 56 × 10{sup 12} to 26 × 10{sup 13} ions/cm{sup 2}. A scanning electron microscope and X-ray diffractometer were utilized to analyze the surface morphology and crystallographic structure respectively. To explore the mechanical properties e.g., yield stress, ultimate tensile strength and microhardness of irradiated brass, an universal tensile testing machine and Vickers microhardness tester were used. Scanning electron microscopy results revealed an irregular and randomly distributed sputter morphology for a lower ion fluence. With increasing ion fluence, the incoherently shaped structures were transformed into dendritic structures. Nano/micro sized craters and voids, along with the appearance of pits, were observed at the maximum ion fluence. From X-ray diffraction results, no new phases were observed to be formed in the brass upon irradiation. However, a change in the peak intensity and higher and lower angle shifting were observed, which represents the generation of ion-induced defects and stresses. Analyses confirmed modifications in the mechanical properties of irradiated brass. The yield stress, ultimate tensile strength and hardness initially decreased and then increased with increasing ion fluence. The changes in the mechanical properties of irradiated brass are well correlated with surface and crystallographic modifications and are attributed to the generation

  18. Establishing whether the structural feature controlling the mechanical properties of starch films is molecular or crystalline.

    Science.gov (United States)

    Li, Ming; Xie, Fengwei; Hasjim, Jovin; Witt, Torsten; Halley, Peter J; Gilbert, Robert G

    2015-03-06

    The effects of molecular and crystalline structures on the tensile mechanical properties of thermoplastic starch (TPS) films from waxy, normal, and high-amylose maize were investigated. Starch structural variations were obtained through extrusion and hydrothermal treatment (HTT). The molecular and crystalline structures were characterized using size-exclusion chromatography and X-ray diffractometry, respectively. TPS from high-amylose maize showed higher elongation at break and tensile strength than those from normal maize and waxy maize starches when processed with 40% plasticizer. Within the same amylose content, the mechanical properties were not affected by amylopectin molecular size or the crystallinity of TPS prior to HTT. This lack of correlation between the molecular size, crystallinity and mechanical properties may be due to the dominant effect of the plasticizer on the mechanical properties. Further crystallization of normal maize TPS by HTT increased the tensile strength and Young's modulus, while decreasing the elongation at break. The results suggest that the crystallinity from the remaining ungelatinized starch granules has less significant effect on the mechanical properties than that resulting from starch recrystallization, possibly due to a stronger network from leached-out amylose surrounding the remaining starch granules. Copyright © 2014 Elsevier Ltd. All rights reserved.

  19. Beyond Donor-Acceptor (D-A) Approach: Structure-Optoelectronic Properties-Organic Photovoltaic Performance Correlation in New D-A1 -D-A2 Low-Bandgap Conjugated Polymers.

    Science.gov (United States)

    Chochos, Christos L; Drakopoulou, Sofia; Katsouras, Athanasios; Squeo, Benedetta M; Sprau, Christian; Colsmann, Alexander; Gregoriou, Vasilis G; Cando, Alex-Palma; Allard, Sybille; Scherf, Ullrich; Gasparini, Nicola; Kazerouni, Negar; Ameri, Tayebeh; Brabec, Christoph J; Avgeropoulos, Apostolos

    2017-04-01

    Low-bandgap near-infrared polymers are usually synthesized using the common donor-acceptor (D-A) approach. However, recently polymer chemists are introducing more complex chemical concepts for better fine tuning of their optoelectronic properties. Usually these studies are limited to one or two polymer examples in each case study so far, though. In this study, the dependence of optoelectronic and macroscopic (device performance) properties in a series of six new D-A 1 -D-A 2 low bandgap semiconducting polymers is reported for the first time. Correlation between the chemical structure of single-component polymer films and their optoelectronic properties has been achieved in terms of absorption maxima, optical bandgap, ionization potential, and electron affinity. Preliminary organic photovoltaic results based on blends of the D-A 1 -D-A 2 polymers as the electron donor mixed with the fullerene derivative [6,6]-phenyl-C 71 -butyric acid methyl ester demonstrate power conversion efficiencies close to 4% with short-circuit current densities (J sc ) of around 11 mA cm -2 , high fill factors up to 0.70, and high open-circuit voltages (V oc s) of 0.70 V. All the devices are fabricated in an inverted architecture with the photoactive layer processed in air with doctor blade technique, showing the compatibility with roll-to-roll large-scale manufacturing processes. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Correlation of basic TL, OSL and IRSL properties of ten K-feldspar samples of various origins

    Energy Technology Data Exchange (ETDEWEB)

    Sfampa, I.K. [Aristotle University of Thessaloniki, Nuclear Physics Laboratory, 54124 Thessaloniki (Greece); Polymeris, G.S. [Institute of Nuclear Sciences, Ankara University, 06100 Besevler, Ankara (Turkey); Pagonis, V. [McDaniel College, Physics Department, Westminster, MD 21157 (United States); Theodosoglou, E. [Department of Mineralogy-Petrology-Economic Geology, School of Geology, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Tsirliganis, N.C. [Laboratory of Radiation Applications and Archaeological Dating, Department of Archaeometry and Physicochemical Measurements, ‘Athena’ R.& I.C., Kimmeria University Campus, GR67100 Xanthi (Greece); Kitis, G., E-mail: gkitis@auth.gr [Aristotle University of Thessaloniki, Nuclear Physics Laboratory, 54124 Thessaloniki (Greece)

    2015-09-15

    Highlights: • OSL and IRSL bleaching behavior of ten K-feldspar samples is presented. • OSL and IRSL decay curves were component resolved using tunneling model. • The growth of integrated OSL and IRSL signals versus time was described by new expression based on tunneling model. • Correlation between TL, OSL and IRSL signals and of all properties with K-feldspar structure was discussed. - Abstract: Feldspars stand among the most widely used minerals in dosimetric methods of dating using thermoluminescence (TL), optically stimulated luminescence (OSL) and infrared stimulated luminescence (IRSL). Having very good dosimetric properties, they can in principle contribute to the dating of every site of archaeological and geological interest. The present work studies basic properties of ten naturally occurring K-feldspar samples belonging to three feldspar species, namely sanidine, orthoclase and microcline. The basic properties studied are (a) the influence of blue light and infrared stimulation on the thermoluminescence glow-curves, (b) the growth of OSL, IRSL, residual TL and TL-loss as a function of OSL and IRSL bleaching time and (c) the correlation between the OSL and IRSL signals and the energy levels responsible for the TL glow-curve. All experimental data were fitted using analytical expressions derived from a recently developed tunneling recombination model. The results show that the analytical expressions provide excellent fits to all experimental results, thus verifying the tunneling recombination mechanism in these materials and providing valuable information about the concentrations of luminescence centers.

  1. Transport properties and spin correlations of La1.85-xSr0.15+xCu1-xFexO4

    DEFF Research Database (Denmark)

    Xu, G.J.; Pu, Q.R.; Liu, B.

    2004-01-01

    A series of double-doped La1.85-xSr0.15+xCu1-xFexO4 (0less than or equal toxless than or equal to1) ceramic samples were prepared by the solid-state reaction method. The structure, transport properties, and spin correlations were studied by means of x-ray diffraction, resistivity, thermoelectric...

  2. ToF-SIMS analysis of a polymer microarray composed of poly(meth)acrylates with C6 derivative pendant groups.

    Science.gov (United States)

    Hook, Andrew L; Scurr, David J

    2016-04-01

    Surface analysis plays a key role in understanding the function of materials, particularly in biological environments. Time-of-flight secondary ion mass spectrometry (ToF-SIMS) provides highly surface sensitive chemical information that can readily be acquired over large areas and has, thus, become an important surface analysis tool. However, the information-rich nature of ToF-SIMS complicates the interpretation and comparison of spectra, particularly in cases where multicomponent samples are being assessed. In this study, a method is presented to assess the chemical variance across 16 poly(meth)acrylates. Materials are selected to contain C 6 pendant groups, and ten replicates of each are printed as a polymer microarray. SIMS spectra are acquired for each material with the most intense and unique ions assessed for each material to identify the predominant and distinctive fragmentation pathways within the materials studied. Differentiating acrylate/methacrylate pairs is readily achieved using secondary ions derived from both the polymer backbone and pendant groups. Principal component analysis (PCA) is performed on the SIMS spectra of the 16 polymers, whereby the resulting principal components are able to distinguish phenyl from benzyl groups, mono-functional from multi-functional monomers and acrylates from methacrylates. The principal components are applied to copolymer series to assess the predictive capabilities of the PCA. Beyond being able to predict the copolymer ratio, in some cases, the SIMS analysis is able to provide insight into the molecular sequence of a copolymer. The insight gained in this study will be beneficial for developing structure-function relationships based upon ToF-SIMS data of polymer libraries. © 2016 The Authors Surface and Interface Analysis Published by John Wiley & Sons Ltd.

  3. Nanostructured rare earth doped Nb{sub 2}O{sub 5}: Structural, optical properties and their correlation with photonic applications

    Energy Technology Data Exchange (ETDEWEB)

    Pereira, Rafael Ramiro; Aquino, Felipe Thomaz [Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes 3900, Ribeirão Preto, SP CEP 14040-901 (Brazil); Ferrier, Alban [PSL Research University, Chimie ParisTech-CNRS, Institut de Recherche de Chimie Paris, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, 75005 Paris (France); Goldner, Philippe [PSL Research University, Chimie ParisTech-CNRS, Institut de Recherche de Chimie Paris, 75005 Paris (France); Gonçalves, Rogéria R., E-mail: rrgoncalves@ffclrp.usp.br [Departamento de Química, Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Av. Bandeirantes 3900, Ribeirão Preto, SP CEP 14040-901 (Brazil)

    2016-02-15

    In the present work, we report on a systematic study on structural and spectroscopic properties Eu{sup 3+} and Er{sup 3+}-doped Nb{sub 2}O{sub 5} prepared by sol–gel method. The Eu{sup 3+} ions were used as structural probe to determine the symmetry sites occupied by lanthanide ions. The Eu{sup 3+}-doped Nb{sub 2}O{sub 5} nanocrystalline powders were annealed at different temperatures to verify how the different Nb{sub 2}O{sub 5} crystalline phases affect the structure and the luminescence properties. Er{sup 3+}-doped Nb{sub 2}O{sub 5} was prepared showing an intense NIR luminescence, and, visible luminescence on the green and red, deriving from upconversion process. The synthetized materials can find widespread applicability in photonics as red luminophor for white LED (with tricolor), optical amplifiers and upconverter materials. - Highlights: • Vis and NIR emission from nanostructured lanthanide doped Nb{sub 2}O{sub 5}. • Eu{sup 3+}-doped Nb{sub 2}O{sub 5} as Red luminophor. • Multicolor tunability of intense upconversion emission from lanthanide doped Nb{sub 2}O{sub 5}. • Potential application as biological markers. • Broad band NIR emission.

  4. Role of sequence and structural polymorphism on the mechanical properties of amyloid fibrils.

    Directory of Open Access Journals (Sweden)

    Gwonchan Yoon

    Full Text Available Amyloid fibrils playing a critical role in disease expression, have recently been found to exhibit the excellent mechanical properties such as elastic modulus in the order of 10 GPa, which is comparable to that of other mechanical proteins such as microtubule, actin filament, and spider silk. These remarkable mechanical properties of amyloid fibrils are correlated with their functional role in disease expression. This suggests the importance in understanding how these excellent mechanical properties are originated through self-assembly process that may depend on the amino acid sequence. However, the sequence-structure-property relationship of amyloid fibrils has not been fully understood yet. In this work, we characterize the mechanical properties of human islet amyloid polypeptide (hIAPP fibrils with respect to their molecular structures as well as their amino acid sequence by using all-atom explicit water molecular dynamics (MD simulation. The simulation result suggests that the remarkable bending rigidity of amyloid fibrils can be achieved through a specific self-aggregation pattern such as antiparallel stacking of β strands (peptide chain. Moreover, we have shown that a single point mutation of hIAPP chain constituting a hIAPP fibril significantly affects the thermodynamic stability of hIAPP fibril formed by parallel stacking of peptide chain, and that a single point mutation results in a significant change in the bending rigidity of hIAPP fibrils formed by antiparallel stacking of β strands. This clearly elucidates the role of amino acid sequence on not only the equilibrium conformations of amyloid fibrils but also their mechanical properties. Our study sheds light on sequence-structure-property relationships of amyloid fibrils, which suggests that the mechanical properties of amyloid fibrils are encoded in their sequence-dependent molecular architecture.

  5. Oriented antibody immobilization to polystyrene macrocarriers for immunoassay modified with hydrazide derivatives of poly(methacrylic acid

    Directory of Open Access Journals (Sweden)

    Vinokurova Ludmila G

    2001-08-01

    Full Text Available Abstract Background Hydrophobic polystyrene is the most common material for solid phase immunoassay. Proteins are immobilized on polystyrene by passive adsorption, which often causes considerable denaturation. Biological macromolecules were found to better retain their functional activity when immobilized on hydrophilic materials. Polyacrylamide is a common material for solid-phase carriers of biological macromolecules, including immunoreagents used in affinity chromatography. New macroformats for immunoassay modified with activated polyacrylamide derivatives seem to be promising. Results New polymeric matrices for immunoassay in the form of 0.63-cm balls which contain hydrazide functional groups on hydrophilic polymer spacer arms at their surface shell are synthesized by modification of aldehyde-containing polystyrene balls with hydrazide derivatives of poly(methacrylic acid. The beads contain up to 0.31 μmol/cm2 active hydrazide groups accessible for covalent reaction with periodate-oxidized antibodies. The matrices obtained allow carrying out the oriented antibody immobilization, which increases the functional activity of immunosorbents. Conclusions An efficient site-directed antibody immobilization on a macrosupport is realized. The polymer hydrophilic spacer arms are the most convenient and effective tools for oriented antibody coupling with molded materials. The suggested scheme can be used for the modification of any other solid supports containing electrophilic groups reacting with hydrazides.

  6. Measuring Two-Event Structural Correlations on Graphs

    Science.gov (United States)

    2012-08-01

    2012 to 00-00-2012 4. TITLE AND SUBTITLE Measuring Two-Event Structural Correlations on Graphs 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ...by event simulation on the DBLP graph. Then we examine the efficiency and scala - bility of the framework with a Twitter network. The third part of...correlation pattern mining for large graphs. In Proc. of the 8th Workshop on Mining and Learning with Graphs, pages 119–126, 2010. [23] T. Smith. A

  7. How structure determines correlations in neuronal networks.

    Directory of Open Access Journals (Sweden)

    Volker Pernice

    2011-05-01

    Full Text Available Networks are becoming a ubiquitous metaphor for the understanding of complex biological systems, spanning the range between molecular signalling pathways, neural networks in the brain, and interacting species in a food web. In many models, we face an intricate interplay between the topology of the network and the dynamics of the system, which is generally very hard to disentangle. A dynamical feature that has been subject of intense research in various fields are correlations between the noisy activity of nodes in a network. We consider a class of systems, where discrete signals are sent along the links of the network. Such systems are of particular relevance in neuroscience, because they provide models for networks of neurons that use action potentials for communication. We study correlations in dynamic networks with arbitrary topology, assuming linear pulse coupling. With our novel approach, we are able to understand in detail how specific structural motifs affect pairwise correlations. Based on a power series decomposition of the covariance matrix, we describe the conditions under which very indirect interactions will have a pronounced effect on correlations and population dynamics. In random networks, we find that indirect interactions may lead to a broad distribution of activation levels with low average but highly variable correlations. This phenomenon is even more pronounced in networks with distance dependent connectivity. In contrast, networks with highly connected hubs or patchy connections often exhibit strong average correlations. Our results are particularly relevant in view of new experimental techniques that enable the parallel recording of spiking activity from a large number of neurons, an appropriate interpretation of which is hampered by the currently limited understanding of structure-dynamics relations in complex networks.

  8. Structure of β- N-dimethylamino-4-dodecyloxypropiophenone complexes with di- and polycarboxylic acids

    Science.gov (United States)

    Lebedeva, Tamara L.; Shandryuk, George A.; Sycheva, Tatyana I.; Bezborodov, Vladimir S.; Talroze, Raissa V.; Platé, Nicolai A.

    1995-07-01

    The type of bonds responsible for the complexation of di- and polyacids with the tertiary amine β- N-dimethylamino-4-dodecyloxypropiophenone is studied by means of FTIR spectroscopy. The complexes are shown to be stable due to strong H-bonding with partial charge transfer. The characteristic composition for complexes of polyacrylic, polymethacrylic and malonic acids is calculated as 2:1 (number of carboxylic groups per number of amine molecules) whereas glutaric acid forms complexes of different composition including 1:1. The characteristic composition results from the structure of the initial acid. The structures of both the characteristic complex and "excess" acid are also discussed.

  9. Structural neural correlates of multitasking: A voxel-based morphometry study.

    Science.gov (United States)

    Zhang, Rui-Ting; Yang, Tian-Xiao; Wang, Yi; Sui, Yuxiu; Yao, Jingjing; Zhang, Chen-Yuan; Cheung, Eric F C; Chan, Raymond C K

    2016-12-01

    Multitasking refers to the ability to organize assorted tasks efficiently in a short period of time, which plays an important role in daily life. However, the structural neural correlates of multitasking performance remain unclear. The present study aimed at exploring the brain regions associated with multitasking performance using global correlation analysis. Twenty-six healthy participants first underwent structural brain scans and then performed the modified Six Element Test, which required participants to attempt six subtasks in 10 min while obeying a specific rule. Voxel-based morphometry of the whole brain was used to detect the structural correlates of multitasking ability. Grey matter volume of the anterior cingulate cortex (ACC) was positively correlated with the overall performance and time monitoring in multitasking. In addition, white matter volume of the anterior thalamic radiation (ATR) was also positively correlated with time monitoring during multitasking. Other related brain regions associated with multitasking included the superior frontal gyrus, the inferior occipital gyrus, the lingual gyrus, and the inferior longitudinal fasciculus. No significant correlation was found between grey matter volume of the prefrontal cortex (Brodmann Area 10) and multitasking performance. Using a global correlation analysis to examine various aspects of multitasking performance, this study provided new insights into the structural neural correlates of multitasking ability. In particular, the ACC was identified as an important brain region that played both a general and a specific time-monitoring role in multitasking, extending the role of the ACC from lesioned populations to healthy populations. The present findings also support the view that the ATR may influence multitasking performance by affecting time-monitoring abilities. © 2016 The Institute of Psychology, Chinese Academy of Sciences and John Wiley & Sons Australia, Ltd.

  10. Structural phase transition and opto-electronic properties of NaZnAs

    Energy Technology Data Exchange (ETDEWEB)

    Djied, A.; Seddik, T.; Merabiha, O. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Ahmed, R., E-mail: rashidahmed@utm.my [Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor (Malaysia); Bin-Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Uğur, Ş. [Department of Physics, Faculty of Sciences, Gazi University, 06500 Teknikokullar, Ankara (Turkey); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif (Algeria)

    2015-02-15

    Highlights: • First competent characterizations of NaZnAs at the level of FP-LAPW+lo. • NaZnAs, a potential alternative candidate to III-V for photovoltaic applications. • NaZnAs, a cheaper and abundantly available direct band gap semiconductor. • Potential material for solar radiation absorber from infrared to ultraviolet. - Abstract: In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu{sub 2}Sb-type → β → α phase. NaZnAs is a direct (Γ-Γ) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied.

  11. Structural phase transition and opto-electronic properties of NaZnAs

    International Nuclear Information System (INIS)

    Djied, A.; Seddik, T.; Merabiha, O.; Murtaza, G.; Khenata, R.; Ahmed, R.; Bin-Omran, S.; Uğur, Ş.; Bouhemadou, A.

    2015-01-01

    Highlights: • First competent characterizations of NaZnAs at the level of FP-LAPW+lo. • NaZnAs, a potential alternative candidate to III-V for photovoltaic applications. • NaZnAs, a cheaper and abundantly available direct band gap semiconductor. • Potential material for solar radiation absorber from infrared to ultraviolet. - Abstract: In this study, we predict the structural phase transitions as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound. Calculations employ the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme. The exchange-correlation potential is treated within the generalized gradient approximation of Perdew-Burke and Ernzerhof (GGA-PBE). In addition, Tran and Blaha (TB) modified Becke-Johnson (mBJ) potential is also used to obtain more accurate optoelectronic properties. Geometry optimization is performed to obtain reliable total energies and other structural parameters for each NaZnAs phase. In our study, the sequence of the structural phase transition on compression is Cu 2 Sb-type → β → α phase. NaZnAs is a direct (Γ-Γ) band gap semiconductor for all the structural phases. However, compared to PBE-GGA, the mBJ approximation reproduces better fundamental band gaps. Moreover, for insight into its potential for photovoltaic applications, different optical parameters are studied

  12. Magneto-structural correlations in exchange coupled systems

    International Nuclear Information System (INIS)

    Willett, R.D.; Gatteschi, D.; Kahn, O.

    1985-01-01

    This book contains 19 chapters. Some of the chapter titles are: Optical Spectroscophy; The Basis of Spin-Hamiltonian Theory; Inelastic Neutorn Scattering From Clusters; Magneto-structural Correlations in Bioinorganic Chemistry; and Magnetic Exchange Interactions Propagated by Multi-Atom Bridges

  13. A Systematic Study of Separators in Air-Breathing Flat-Plate Microbial Fuel Cells—Part 1: Structure, Properties, and Performance Correlations

    Directory of Open Access Journals (Sweden)

    Sona Kazemi

    2016-01-01

    Full Text Available Passive air-breathing microbial fuel cells (MFCs are a promising technology for energy recovery from wastewater and their performance is highly dependent on characteristics of the separator that isolates the anaerobic anode from the air-breathing cathode. The goal of the present work is to systematically study the separator characteristics and its effect on the performance of passive air-breathing flat-plate MFCs (FPMFCs. This was performed through characterization of structure, properties, and performance correlations of eight separators in Part 1 of this work. Eight commercial separators were characterized, in non-inoculated and inoculated setups, and were examined in passive air-breathing FPMFCs with different electrode spacing. The results showed a decrease in the peak power density as the oxygen and ethanol mass transfer coefficients in the separators increased, due to the increase of mixed potentials especially at smaller electrode spacing. Increasing the electrode spacing was therefore desirable for the application of diaphragms. The highest peak power density was measured using Nafion®117 with minimal electrode spacing, whereas using Nafion®117 or Celgard® with larger electrode spacing resulted in similar peak powers. Part 2 of this work focuses on numerical modelling of the FPMFCs based on mixed potential theory, implementing the experimental data from Part 1.

  14. Structural property of platinum mononitride

    International Nuclear Information System (INIS)

    Yu, L.H.; Yao, K.L.; Liu, Z.L.; Zhang, Y.S.

    2007-01-01

    The structural stability and pressure-induced structural phase transition of platinum mononitride (PtN), as well as its electronic structure, were studied using the full potential augmented plane wave plus local orbitals method with the generalized gradient approximation (GGA) exchange-correlation functional. The total energy calculations show that the optimized wurtzite structure is most stable energetically among four structures: zinc blende, rocksalt, CsCl and wurtzite, which reveals the platinum mononitride PtN perhaps crystallizes in the wurtzite structure; the pressure of phase transition from wurtzite to rocksalt is predicted to be 41.4 GPa.The calculated bulk modulus of the wurtzite structure is 99.41 GPa, which is smaller than that of the other three structures and face-centered cubic Pt. The band structure calculations show wurtzite PtN is metallic

  15. Structure and thermodynamic properties of molten strontium chloride

    International Nuclear Information System (INIS)

    Pastore, G.; Ballone, P.; Tosi, M.P.; Trieste Univ.

    1985-05-01

    Self-consistent calculations of pair distribution functions and thermodynamic properties are presented for a pair-potentials model of molten strontium chloride. The calculations extend to a strongly asymmetric ionic liquid an earlier assessment of bridge diagrams in a modified hypernetted chain approach to the liquid structure of alkali halides. Good agreement is found with computer simulation data obtained by de Leeuw with the same set of pair potentials, showing that the present approach incorporates genuine general features of liquid structure theory for multicomponent liquids with strong relative ordering of the component species. It is further shown that the strong correlations between the divalent cations, both in the model and in real molten strontium chloride, can be approximately reproduced on the basis of a simple one-component-plasma model, provided that dielectric screening is allowed for in the real liquid. This allows us to tentatively attribute the significant level of disagreement between a pair potentials model of this liquid and the neutron diffraction data of McGreevy and Mitchell to many-body distortions of the electronic shells of the ions. (author)

  16. Magnetic and structural properties of ferrihydrite/hematite nanocomposites

    International Nuclear Information System (INIS)

    Pariona, N.; Camacho-Aguilar, K.I.; Ramos-González, R.; Martinez, Arturo I.; Herrera-Trejo, M.; Baggio-Saitovitch, E.

    2016-01-01

    A rich variety of ferrihydrite/hematite nanocomposites (NCs) with specific size, composition and properties were obtained in transformation reactions of 2-line ferrihydrite. Transmission electron microscopy (TEM) observations showed that the NCs consist of clusters of strongly aggregated nanoparticles (NPs) similarly to a “plum pudding”, where hematite NPs “raisins” are surrounded by ferrihydrite “pudding”. Magnetic measurements of the NCs correlate very well with TEM results; i.e., higher coercive fields correspond to greater hematite crystallite size. First order reversal curve (FORC) measurements were used for the characterization of the magnetic components of the NCs. FORC diagrams revealed that the NCs prepared at short times are composed by single domains with low coercivity, and NCs prepared at times larger than 60 min exhibited elongated distribution along the Hc axis. It suggested that these samples consist of mixtures of different kinds of hematite particles, ones with low coercivity and others with coercivity greater than 600 Oe. For NCs prepared at times larger than 60 min, Mossbauer spectroscopy revealed the presence of two sextets, which one was assigned to fine hematite particles and other to hematite particles with hyperfine parameters near to bulk hematite. The correlation of the structural and magnetic properties of the ferrihydrite/hematite NCs revealed important characteristics of these materials which have not been reported elsewhere. - Highlights: • Ferrihydrite/hematite nanocomposites were prepared. • The “plum pudding” morphology of the ferrihydrite/hematite nanocomposites was found. • The FORC diagrams of ferrihydrite/hematite nanocomposites have been measured.

  17. Magnetic and structural properties of ferrihydrite/hematite nanocomposites

    Energy Technology Data Exchange (ETDEWEB)

    Pariona, N.; Camacho-Aguilar, K.I.; Ramos-González, R. [Center for Research and Advanced Studies of the National Polytechnic Institute, Cinvestav-Saltillo, Av. Industria Metalúrgica 1062, Parque Industrial Ramos Arizpe, Coahuila 25900 (Mexico); Martinez, Arturo I., E-mail: mtz.art@gmail.com [Center for Research and Advanced Studies of the National Polytechnic Institute, Cinvestav-Saltillo, Av. Industria Metalúrgica 1062, Parque Industrial Ramos Arizpe, Coahuila 25900 (Mexico); Herrera-Trejo, M. [Center for Research and Advanced Studies of the National Polytechnic Institute, Cinvestav-Saltillo, Av. Industria Metalúrgica 1062, Parque Industrial Ramos Arizpe, Coahuila 25900 (Mexico); Baggio-Saitovitch, E. [Centro Brasileiro de Pesquisas Físicas, Río de Janeiro 22290-180 (Brazil)

    2016-05-15

    A rich variety of ferrihydrite/hematite nanocomposites (NCs) with specific size, composition and properties were obtained in transformation reactions of 2-line ferrihydrite. Transmission electron microscopy (TEM) observations showed that the NCs consist of clusters of strongly aggregated nanoparticles (NPs) similarly to a “plum pudding”, where hematite NPs “raisins” are surrounded by ferrihydrite “pudding”. Magnetic measurements of the NCs correlate very well with TEM results; i.e., higher coercive fields correspond to greater hematite crystallite size. First order reversal curve (FORC) measurements were used for the characterization of the magnetic components of the NCs. FORC diagrams revealed that the NCs prepared at short times are composed by single domains with low coercivity, and NCs prepared at times larger than 60 min exhibited elongated distribution along the Hc axis. It suggested that these samples consist of mixtures of different kinds of hematite particles, ones with low coercivity and others with coercivity greater than 600 Oe. For NCs prepared at times larger than 60 min, Mossbauer spectroscopy revealed the presence of two sextets, which one was assigned to fine hematite particles and other to hematite particles with hyperfine parameters near to bulk hematite. The correlation of the structural and magnetic properties of the ferrihydrite/hematite NCs revealed important characteristics of these materials which have not been reported elsewhere. - Highlights: • Ferrihydrite/hematite nanocomposites were prepared. • The “plum pudding” morphology of the ferrihydrite/hematite nanocomposites was found. • The FORC diagrams of ferrihydrite/hematite nanocomposites have been measured.

  18. Ab initio investigation of the structural and electronic properties of amorphous HgTe.

    Science.gov (United States)

    Zhao, Huxian; Chen, Xiaoshuang; Lu, Jianping; Shu, Haibo; Lu, Wei

    2014-01-29

    We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed.

  19. Structural and thermal properties of vanadium tellurite glasses

    Science.gov (United States)

    Kaur, Rajinder; Kaur, Ramandeep; Khanna, Atul; González, Fernando

    2018-04-01

    V2O5-TeO2 glasses containing 10 to 50 mol% V2O5 were prepared by melt quenching and characterized by X-ray diffraction (XRD), density, Differential Scanning Calorimetry (DSC) and Raman studies.XRD confirmed the amorphous nature of vanadium tellurite samples. The density of the glasses decreases and the molar volume increases on increasing the concentration of V2O5. The thermal properties, such as glass transition temperature Tg, crystallization temperature Tc, and the melting temperature Tm were measured. Tg decreases from a value of 288°C to 232°C. The changes in Tg were correlated with the number of bonds per unit volume, and the average stretching force constant. Raman spectra were used to elucidate the short-range structure of vanadium tellurite glasses.

  20. Correlation of Defect-Related Optoelectronic Properties in Zn5(OH6(CO32/ZnO Nanostructures with Their Quasi-Fractal Dimensionality

    Directory of Open Access Journals (Sweden)

    J. Antonio Paramo

    2015-01-01

    Full Text Available Hydrozincite (Zn5(OH6(CO32 is, among others, a popular precursor used to synthesize nanoscale ZnO with complex morphologies. For many existing and potential applications utilizing nanostructures, performance is determined by the surface and subsurface properties. Current understanding of the relationship between the morphology and the defect properties of nanocrystalline ZnO and hydrozincite systems is still incomplete. Specifically, for the latter nanomaterial the structure-property correlations are largely unreported in the literature despite the extensive use of hydrozincite in the synthesis applications. In our work, we addressed this issue by studying precipitated nanostructures of Zn5(OH6(CO32 with varying quasi-fractal dimensionalities containing relatively small amounts of a ZnO phase. Crystal morphology of the samples was accurately controlled by the growth time. We observed a strong correlation between the morphology of the samples and their optoelectronic properties. Our results indicate that a substantial increase of the free surface in the nanocrystal samples generates higher relative concentration of defects, consistent with the model of defect-rich surface and subsurface layers.

  1. Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids.

    Science.gov (United States)

    Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

    2015-06-18

    We have performed ab initio calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods were accounted in DFT, namely the Tkatchenko-Scheffler method (with and without self-consistent screening), Grimme's methods (D2, D3(BJ)), and the vdW-DF method. Our results reveal that dispersion correction methods are essential in understanding these complex structures with van der Waals interactions and hydrogen bonding. The calculated ground state volumes and bulk moduli show that the performance of each method is not unique, and therefore a careful examination is mandatory for interpreting theoretical predictions. This work also emphasizes the importance of quasiparticle calculations in predicting the band gap, which is obtained here with the GW approximation. We find that the obtained band gaps are ranging from 4 to 7 eV for the different compounds, indicating their insulating nature. In addition, we show the essential role of quasiparticle band structure calculations to correlate the gap with the energetic properties.

  2. Multiphase composite coatings: structure and properties

    International Nuclear Information System (INIS)

    Yurov, V M; Guchenko, S A; Platonova, E S; Syzdykova, A Sh; Lysenko, E N

    2015-01-01

    The paper discusses the results of the research into the formation of ion-plasma multiphase coatings. The types of the formed structures are found to be not so diverse, as those formed, for example, in alloy crystallization. The structures observed are basically of globular type and, more rarely, of unclosed dissipative and cellular structures. It is shown that the properties of the coating formed in deposition are largely determined by its surface energy or surface tension. Since the magnitude of the surface tension (surface energy) in most cases is an additive quantity, each of the elements of the coating composition contributes to the total surface energy. In case of simultaneous sputtering of multiphase cathodes, high entropy coatings with an ordered cellular structure and improved mechanical properties are formed. (paper)

  3. Structural properties and spatial ordering in multilayered ZnMgTe/ZnSe type-II quantum dot structures

    International Nuclear Information System (INIS)

    Manna, U.; Noyan, I. C.; Neumark, G. F.; Zhang, Q.; Moug, R.; Salakhutdinov, I. F.; Dunn, K. A.; Novak, S. W.; Tamargo, M. C.; Kuskovsky, I. L.

    2012-01-01

    We report the structural properties and spatial ordering of multilayer ZnMgTe quantum dots (QDs) embedded in ZnSe, where sub-monolayer quantities of Mg were introduced periodically during growth in order to reduce the valence band offset of ZnTe QDs. The periodicity, period dispersion, individual layer thickness, and the composition of the multilayer structures were determined by comparing the experimental high resolution x-ray diffraction (HRXRD) spectra to simulated ones for the allowed (004) and quasi-forbidden (002) reflections in combination with transmission electron microscopy (TEM) results. Secondary ion mass spectroscopy (SIMS) profiles confirmed the incorporation of Mg inside the QD layers, and the HRXRD analysis revealed that there is approximately 32% Mg in the ZnMgTe QDs. The presence of Mg contributes to higher scattering intensity of the HRXRD, leading to the observation of higher order superlattice peaks in both the (004) and (002) reflections. The distribution of scattered intensity in the reciprocal space map (RSM) shows that the diffuse scattered intensity is elongated along the q x axis, indicating a vertical correlation of the dots, which is found to be less defined for the sample with larger periodicity. The diffuse scattered intensity is also found to be weakly correlated along the q z direction indicating a weak lateral correlation of the dots.

  4. Structural Properties of Ferroelectric Perovskites

    National Research Council Canada - National Science Library

    Vanderbilt, David

    1998-01-01

    Under this research grant, we carried out realistic first-principles computer calculations of the ground-state and finite-temperature structural and dielectric properties of cubic perovskite materials...

  5. Annealing induced structural evolution and electrochromic properties of nanostructured tungsten oxide films

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Ching-Lin [Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China); Lin, Chung-Kwei [School of Dental Technology, Taipei Medical University, Taipei City 110, Taiwan, ROC (China); Wang, Chun-Kai [Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China); Wang, Sheng-Chang [Department of Mechanical Engineering, Southern Taiwan University, Tainan 710, Taiwan, ROC (China); Huang, Jow-Lay, E-mail: JLH888@mail.ncku.edu.tw [Department of Materials Science and Engineering, National Cheng Kung University, Tainan 701, Taiwan, ROC (China); Department of Chemical and Materials Engineering, National University of Kaohsiung, Kaohsiung 81148, Taiwan, ROC (China); Research Center for Energy Technology and Strategy, National Cheng Kung University, Tainan 701, Taiwan, ROC (China)

    2013-12-31

    The effect of microstructure on the optical and electrochemical properties of nanostructured tungsten oxide films was evaluated as a function of annealing temperature. The films using block copolymer as the template were prepared from peroxotungstic acid (PTA) by spin-coating onto the substrate and post-annealed at 250–400 °C to form tungsten oxide films with nanostructure. The microstructure of the films was measured by X-ray diffraction and surface electron microscopy. The films annealed at temperatures below 300 °C are characterized by amorphous or nanocrystalline structures with a pore size of less than 10 nm. The evaluated annealing temperature caused a triclinic crystalline structure and microcracks. Cyclic voltammetry measurements were performed in a LiClO{sub 4}-propylene carbonate electrolyte. The results showed that the ion inserted capacity were maximized for films annealed at 300 °C and decreased with the increasing of annealing temperature. The electrochromic properties of the nanostructured tungsten oxide films were evaluated simultaneously by potentiostat and UV–vis spectroscopy. The films annealed at 300 °C exhibit high transmission modulation (∆T ∼ 40%) at λ = 633 nm and good kinetic properties. As a result, the correlation between the microstructure and kinetic properties was established, and the electrochromic properties have been demonstrated. - Highlights: • Surfactant-assisted WO{sub 3} films have been prepared by sol–gel method. • Nanostructure of porous WO{sub 3} film is retained after crystallization. • Kinetic properties of WO{sub 3} can be improved by nanostructure and crystallinity.

  6. Mechanical Properties of Optimized Diamond Lattice Structure for Bone Scaffolds Fabricated via Selective Laser Melting

    Science.gov (United States)

    Zhang, David Z.; Zhang, Peng; Zhao, Miao; Jafar, Salman

    2018-01-01

    Developments in selective laser melting (SLM) have enabled the fabrication of periodic cellular lattice structures characterized by suitable properties matching the bone tissue well and by fluid permeability from interconnected structures. These multifunctional performances are significantly affected by cell topology and constitutive properties of applied materials. In this respect, a diamond unit cell was designed in particular volume fractions corresponding to the host bone tissue and optimized with a smooth surface at nodes leading to fewer stress concentrations. There were 33 porous titanium samples with different volume fractions, from 1.28 to 18.6%, manufactured using SLM. All of them were performed under compressive load to determine the deformation and failure mechanisms, accompanied by an in-situ approach using digital image correlation (DIC) to reveal stress–strain evolution. The results showed that lattice structures manufactured by SLM exhibited comparable properties to those of trabecular bone, avoiding the effects of stress-shielding and increasing longevity of implants. The curvature of optimized surface can play a role in regulating the relationship between density and mechanical properties. Owing to the release of stress concentration from optimized surface, the failure mechanism of porous titanium has been changed from the pattern of bottom-up collapse by layer (or cell row) to that of the diagonal (45°) shear band, resulting in the significant enhancement of the structural strength. PMID:29510492

  7. Mechanical Properties of Optimized Diamond Lattice Structure for Bone Scaffolds Fabricated via Selective Laser Melting.

    Science.gov (United States)

    Liu, Fei; Zhang, David Z; Zhang, Peng; Zhao, Miao; Jafar, Salman

    2018-03-03

    Developments in selective laser melting (SLM) have enabled the fabrication of periodic cellular lattice structures characterized by suitable properties matching the bone tissue well and by fluid permeability from interconnected structures. These multifunctional performances are significantly affected by cell topology and constitutive properties of applied materials. In this respect, a diamond unit cell was designed in particular volume fractions corresponding to the host bone tissue and optimized with a smooth surface at nodes leading to fewer stress concentrations. There were 33 porous titanium samples with different volume fractions, from 1.28 to 18.6%, manufactured using SLM. All of them were performed under compressive load to determine the deformation and failure mechanisms, accompanied by an in-situ approach using digital image correlation (DIC) to reveal stress-strain evolution. The results showed that lattice structures manufactured by SLM exhibited comparable properties to those of trabecular bone, avoiding the effects of stress-shielding and increasing longevity of implants. The curvature of optimized surface can play a role in regulating the relationship between density and mechanical properties. Owing to the release of stress concentration from optimized surface, the failure mechanism of porous titanium has been changed from the pattern of bottom-up collapse by layer (or cell row) to that of the diagonal (45°) shear band, resulting in the significant enhancement of the structural strength.

  8. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural......The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...

  9. Structural and dynamical properties of Yukawa balls

    International Nuclear Information System (INIS)

    Block, D; Kroll, M; Arp, O; Piel, A; Kaeding, S; Ivanov, Y; Melzer, A; Henning, C; Baumgartner, H; Ludwig, P; Bonitz, M

    2007-01-01

    To study the structural and dynamical properties of finite 3D dust clouds (Yukawa balls) new diagnostic tools have been developed. This contribution describes the progress towards 3D diagnostics for measuring the particle positions. It is shown that these diagnostics are capable of investigating the structural and dynamical properties of Yukawa balls and gaining insight into their basic construction principles

  10. Structure-Property Relationships in Polycyanurate / Graphene Networks

    Science.gov (United States)

    2015-12-12

    Briefing Charts 3. DATES COVERED (From - To) 17 Nov 2015 – 12 Dec 2015 4. TITLE AND SUBTITLE Structure-Property Relationships in Polycyanurate...ANSI Std. 239.18 1 DISTRIBUTION STATEMENT A. Approved for public release; distribution is unlimited. Structure-Property Relationships in...the attractive processing characteristics of LECy are retained in graphene oxide / LECy mixtures. Impurities, such as aryl phenols and transition metals

  11. Predicting structural properties of fluids by thermodynamic extrapolation

    Science.gov (United States)

    Mahynski, Nathan A.; Jiao, Sally; Hatch, Harold W.; Blanco, Marco A.; Shen, Vincent K.

    2018-05-01

    We describe a methodology for extrapolating the structural properties of multicomponent fluids from one thermodynamic state to another. These properties generally include features of a system that may be computed from an individual configuration such as radial distribution functions, cluster size distributions, or a polymer's radius of gyration. This approach is based on the principle of using fluctuations in a system's extensive thermodynamic variables, such as energy, to construct an appropriate Taylor series expansion for these structural properties in terms of intensive conjugate variables, such as temperature. Thus, one may extrapolate these properties from one state to another when the series is truncated to some finite order. We demonstrate this extrapolation for simple and coarse-grained fluids in both the canonical and grand canonical ensembles, in terms of both temperatures and the chemical potentials of different components. The results show that this method is able to reasonably approximate structural properties of such fluids over a broad range of conditions. Consequently, this methodology may be employed to increase the computational efficiency of molecular simulations used to measure the structural properties of certain fluid systems, especially those used in high-throughput or data-driven investigations.

  12. Bacterial community structure and soil properties of a subarctic tundra soil in Council, Alaska.

    Science.gov (United States)

    Kim, Hye Min; Jung, Ji Young; Yergeau, Etienne; Hwang, Chung Yeon; Hinzman, Larry; Nam, Sungjin; Hong, Soon Gyu; Kim, Ok-Sun; Chun, Jongsik; Lee, Yoo Kyung

    2014-08-01

    The subarctic region is highly responsive and vulnerable to climate change. Understanding the structure of subarctic soil microbial communities is essential for predicting the response of the subarctic soil environment to climate change. To determine the composition of the bacterial community and its relationship with soil properties, we investigated the bacterial community structure and properties of surface soil from the moist acidic tussock tundra in Council, Alaska. We collected 70 soil samples with 25-m intervals between sampling points from 0-10 cm to 10-20 cm depths. The bacterial community was analyzed by pyrosequencing of 16S rRNA genes, and the following soil properties were analyzed: soil moisture content (MC), pH, total carbon (TC), total nitrogen (TN), and inorganic nitrogen (NH4+ and NO3-). The community compositions of the two different depths showed that Alphaproteobacteria decreased with soil depth. Among the soil properties measured, soil pH was the most significant factor correlating with bacterial community in both upper and lower-layer soils. Bacterial community similarity based on jackknifed unweighted unifrac distance showed greater similarity across horizontal layers than through the vertical depth. This study showed that soil depth and pH were the most important soil properties determining bacterial community structure of the subarctic tundra soil in Council, Alaska. © 2014 The Authors. FEMS Microbiology Ecology published by John Wiley & Sons Ltd on behalf of the Federation of European Microbiological Societies.

  13. Data base on structural materials aging properties

    International Nuclear Information System (INIS)

    Oland, C.B.

    1992-01-01

    The US Nuclear Regulatory Commission has initiated a Structural Aging Program at the Oak Ridge National Laboratory to identify potential structural safety issues related to continued service of nuclear power plants and to establish criteria for evaluating and resolving these issues. One of the tasks in this program focuses on the establishment of a Structural Materials Information Center where long-term and environment-dependent properties of concretes and other structural materials are being collected and assembled into a data base. These properties will be used to evaluate the current condition of critical structural components in nuclear power plants and to estimate the future performance of these materials during the continued service period

  14. Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

    2013-06-15

    We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.

  15. Correlation of CVD Diamond Electron Emission with Film Properties

    Science.gov (United States)

    Bozeman, S. P.; Baumann, P. K.; Ward, B. L.; Nemanich, R. J.; Dreifus, D. L.

    1996-03-01

    Electron field emission from metals is affected by surface morphology and the properties of any dielectric coating. Recent results have demonstrated low field electron emission from p-type diamond, and photoemission measurements have identified surface treatments that result in a negative electron affinity (NEA). In this study, the field emission from diamond is correlated with surface treatment, surface roughness, and film properties (doping and defects). Electron emission measurements are reported on diamond films synthesized by plasma CVD. Ultraviolet photoemission spectroscopy indicates that the CVD films exhibit a NEA after exposure to hydrogen plasma. Field emission current-voltage measurements indicate "threshold voltages" ranging from approximately 20 to 100 V/micron.

  16. Magnetic properties and structure of (FexCo100-x)3Pt alloy thin films

    International Nuclear Information System (INIS)

    Nahid, M.A.I.; Suzuki, Takao

    2005-01-01

    A study of the magnetic properties of (Fe x Co 100-x ) 3 Pt (0= 19 ) phase is realized. This m-DO 19 phase is found to exhibit the large perpendicular magnetic anisotropy (K per ) (∼10 7 erg/cc). There is a maximum in K per at about x=10. The K per is found to decrease with x (x>10), which is correlated with the structural transformation

  17. Quantification of pizza baking properties of different cheeses, and their correlation with cheese functionality.

    Science.gov (United States)

    Ma, Xixiu; Balaban, Murat O; Zhang, Lu; Emanuelsson-Patterson, Emma A C; James, Bryony

    2014-08-01

    The aim of this study is to quantify the pizza baking properties and performance of different cheeses, including the browning and blistering, and to investigate the correlation to cheese properties (rheology, free oil, transition temperature, and water activity). The color, and color uniformity, of different cheeses (Mozzarella, Cheddar, Colby, Edam, Emmental, Gruyere, and Provolone) were quantified, using a machine vision system and image analysis techniques. The correlations between cheese appearance and attributes were also evaluated, to find that cheese properties including elasticity, free oil, and transition temperature influence the color uniformity of cheeses. © 2014 Institute of Food Technologists®

  18. Summary of mechanical properties data and correlations for Li2O, Li4SiO4, LiAlO2, and Be

    International Nuclear Information System (INIS)

    Billone, M.C.; Grayhack, W.T.

    1988-04-01

    The data base for thermal expansion, elastic constants, compressive and tensile failure strengths and secondary thermal creep of leading solid-breeder (Li 2 O, Li 4 SiO 4 , and LiAlO 2 ) and multiplier (Be) materials is reviewed, porosity, grain size, and stress (for thermal creep). Because the data base is rather sparse in some areas, general properties of ceramics and metals are used to help guide the formulation of the correlations. The primary purpose of the data base summary and correlation development is to pave the way for stress analysis sensitivity studies. These studies will help determine which properties are important enough to structural lifetime and deformation assessments to require more data. 18 refs., 5 figs., 20 tabs

  19. Local structural and electronic properties of V2O3 and ZnV2O4

    International Nuclear Information System (INIS)

    Pfalzer, P.

    2004-01-01

    In this thesis the electronically correlated transition metal oxide compounds V 2 O 3 and ZnV 2 O 4 , which are of basic interest for solid state physics, are investigated using X-ray absorption techniques. Measurements of the fine structure at Vanadium and Oxygen K absorption edges together with a comparison to theoretically calculated spectra show that the local properties of these materials, which under certain conditions deviate drastically from the long-range properties known so far, crucially influence the characteristic behaviour. It is shown that the two insulating phases of V 2 O 3 (the paramagnetic insulating (PI) and the antiferromagnetic insulating (AFI) phase) exhibit very similar local properties which are well distinguished from those of the paramagnetic metallic (PM) phase. In particular, a disagreement is found between the local and the long-range spatial symmetry of the PI phase. It is further shown that at the metal-insulator transition from the PM to the AFI phase structural changes preceed changes of the electronic and magnetic properties. This suggests that the metal-insulator transition is structurally driven. In ZnV 2 O 4 characteristic differences are found between the local properties of single crystalline and powdered samples. These originate either from strain in the single crystals or from anisotropy of the electronic states

  20. Effects of the loss of correlation structure on Phase 1 dose estimates

    International Nuclear Information System (INIS)

    Simpson, J.C.

    1991-11-01

    In Phase I of the Hanford Environmental Dose Reconstruction Project, a step-by-step (modular) calculational structure was used. This structure was intended (1) to simplify the computational process, (2) to allow storage of intermediate calculations for later analyses, and (3) to guide the collection of data by presenting understandable structures for its use. The implementation of this modular structure resulted in the loss of correlation among inputs and outputs of the code, resulting in less accurate dose estimates than anticipated. The study documented in this report investigated two types of correlations in the Phase I model: temporal and pathway. Temporal correlations occur in the simulation when, in the calculation, data estimated for a previous time are used in a subsequent calculation. If the various portions of the calculation do not use the same realization of the earlier estimate, they are no longer correlated with respect to time. Similarly, spatial correlations occur in a simulation when, in the calculation, data estimated for a particular location are used in estimates for other locations. If the various calculations do not use the same value for the original location, they are no longer correlated with respect to location. The loss of the correlation structure in the Phase I code resulted in dose estimates that are biased. It is recommended that the air pathway dose model be restructured and the intermediate histograms eliminated. While the restructured code may still contain distinct modules, all input parameters to each module and all out put from each module should be retained in a database such that subsequent modules can access all the information necessary to retain the correlation structure

  1. The correlation of fractal structures in the photospheric and the coronal magnetic field

    Science.gov (United States)

    Dimitropoulou, M.; Georgoulis, M.; Isliker, H.; Vlahos, L.; Anastasiadis, A.; Strintzi, D.; Moussas, X.

    2009-10-01

    Context: This work examines the relation between the fractal properties of the photospheric magnetic patterns and those of the coronal magnetic fields in solar active regions. Aims: We investigate whether there is any correlation between the fractal dimensions of the photospheric structures and the magnetic discontinuities formed in the corona. Methods: To investigate the connection between the photospheric and coronal complexity, we used a nonlinear force-free extrapolation method that reconstructs the 3d magnetic fields using 2d observed vector magnetograms as boundary conditions. We then located the magnetic discontinuities, which are considered as spatial proxies of reconnection-related instabilities. These discontinuities form well-defined volumes, called here unstable volumes. We calculated the fractal dimensions of these unstable volumes and compared them to the fractal dimensions of the boundary vector magnetograms. Results: Our results show no correlation between the fractal dimensions of the observed 2d photospheric structures and the extrapolated unstable volumes in the corona, when nonlinear force-free extrapolation is used. This result is independent of efforts to (1) bring the photospheric magnetic fields closer to a nonlinear force-free equilibrium and (2) omit the lower part of the modeled magnetic field volume that is almost completely filled by unstable volumes. A significant correlation between the fractal dimensions of the photospheric and coronal magnetic features is only observed at the zero level (lower limit) of approximation of a current-free (potential) magnetic field extrapolation. Conclusions: We conclude that the complicated transition from photospheric non-force-free fields to coronal force-free ones hampers any direct correlation between the fractal dimensions of the 2d photospheric patterns and their 3d counterparts in the corona at the nonlinear force-free limit, which can be considered as a second level of approximation in this

  2. Relaxation dynamics in the presence of pulse multiplicative noise sources with different correlation properties

    Science.gov (United States)

    Kargovsky, A. V.; Chichigina, O. A.; Anashkina, E. I.; Valenti, D.; Spagnolo, B.

    2015-10-01

    The relaxation dynamics of a system described by a Langevin equation with pulse multiplicative noise sources with different correlation properties is considered. The solution of the corresponding Fokker-Planck equation is derived for Gaussian white noise. Moreover, two pulse processes with regulated periodicity are considered as a noise source: the dead-time-distorted Poisson process and the process with fixed time intervals, which is characterized by an infinite correlation time. We find that the steady state of the system is dependent on the correlation properties of the pulse noise. An increase of the noise correlation causes the decrease of the mean value of the solution at the steady state. The analytical results are in good agreement with the numerical ones.

  3. Process, structure, property and applications of metallic glasses

    Directory of Open Access Journals (Sweden)

    B. Geetha Priyadarshini

    2016-07-01

    Full Text Available Metallic glasses (MGs are gaining immense technological significance due to their unique structure-property relationship with renewed interest in diverse field of applications including biomedical implants, commercial products, machinery parts, and micro-electro-mechanical systems (MEMS. Various processing routes have been adopted to fabricate MGs with short-range ordering which is believed to be the genesis of unique structure. Understanding the structure of these unique materials is a long-standing unsolved mystery. Unlike crystalline counterpart, the outstanding properties of metallic glasses owing to the absence of grain boundaries is reported to exhibit high hardness, excellent strength, high elastic strain, and anti-corrosion properties. The combination of these remarkable properties would significantly contribute to improvement of performance and reliability of these materials when incorporated as bio-implants. The nucleation and growth of metallic glasses is driven by thermodynamics and kinetics in non-equilibrium conditions. This comprehensive review article discusses the various attributes of metallic glasses with an aim to understand the fundamentals of relationship process-structure-property existing in such unique class of material.

  4. Exploration of polyamide structure-property relationships by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.

    Science.gov (United States)

    Barrère, Caroline; Rejaibi, Majed; Curat, Aurélien; Hubert-Roux, Marie; Lavanant, Hélène; Afonso, Carlos; Kebir, Nasreddine; Desilles, Nicolas; Lecamp, Laurence; Burel, Fabrice; Loutelier-Bourhis, Corinne

    2014-08-15

    Polyamides (PA) are among the most used classes of polymers because of their attractive properties. Depending on the nature and proportion of the co-monomers used for their synthesis, they can exhibit a very large range of melting temperatures (Tm ). This study aims at the correlation of data from mass spectrometry (MS) with differential scanning calorimetry (DSC) and X-ray diffraction analyses to relate molecular structure to physical properties such as melting temperature, enthalpy change and crystallinity rate. Six different PA copolymers with molecular weights around 3500 g mol(-1) were synthesized with varying proportions of different co-monomers (amino-acid AB/di-amine AA/di-acid BB). Their melting temperature, enthalpy change and crystallinity rate were measured by DSC and X-ray diffraction. Their structural characterization was carried out by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS). Because of the poor solubility of PA, a solvent-free sample preparation strategy was used with 2,5-dihydroxybenzoic acid (2,5-DHB) as the matrix and sodium iodide as the cationizing agent. The different proportions of the repeating unit types led to the formation of PA with melting temperatures ranging from 115°C to 185°C. The structural characterization of these samples by MALDI-TOF-MS revealed a collection of different ion distributions with different sequences of repeating units (AA, BB; AB/AA, BB and AB) in different proportions according to the mixture of monomers used in the synthesis. The relative intensities of these ion distributions were related to sample complexity and structure. They were correlated to DSC and X-ray results, to explain the observed physical properties. The structural information obtained by MALDI-TOF-MS provided a better understanding of the variation of the PA melting temperature and established a structure-properties relationship. This work will allow future PA designs to be monitored. Copyright

  5. One-pot template-free synthesis of monodisperse hollow hydrogel microspheres and their resulting properties.

    Science.gov (United States)

    Lim, Hyung-Seok; Kwon, Eunji; Lee, Moonjoo; Moo Lee, Young; Suh, Kyung-Do

    2013-08-01

    Monodisperse poly(methacrylic acid/ethyleneglycoldimethacrylate) (MAA/EGDMA) hollow microcapsules, which exhibit pH-responsive behavior, are prepared by diffusion of cationic surfactants and hydrophobic interaction. During the association of the negatively charged hydrogel microspheres and an oppositely charged surfactant (cetyltrimethylammonium bromide, CTA(+)B), the hydrophobic polymer-surfactant complexes that form are separated from the internal water; consequently, a hollow structure can be formed. Confocal laser scanning microscopy, UV spectro-scopy and zeta potential are employed to study the formation of the hollow structure during the diffusion of the cationic surfactant. The controlled release behavior of methylene blue as a model drug from the as-prepared poly(MAA/EGDMA) microcapsules with a hollow structure is investigated under different pH conditions. The hollow structure can be retained, even during repetitive pH changes. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Fouling-resistant polymer brush coatings

    KAUST Repository

    Thérien-Aubin, Héloïse

    2011-11-01

    A major problem to be addressed with thin composite films used in processes such as coatings or water purification is the biofouling of the surface. To address this problem in a model system, functionalized polyaramide membranes containing an atom transfer radical polymerization (ATRP) initiator were synthesized as a versatile approach to easily modify the surface properties of the polyaramide. Poly(methacrylic acid) brushes were grown using surface initiated ATRP followed by the functionalization of the poly(methacrylic acid) brushes with different side-chains chosen to reduce adhesion between the membrane and foulant. The relation between membrane fouling and the physicochemical properties of the surface was investigated in detail. © 2011 Elsevier Ltd. All rights reserved.

  7. Fouling-resistant polymer brush coatings

    KAUST Repository

    Thé rien-Aubin, Hé loï se; Chen, Lin; Ober, Christopher K.

    2011-01-01

    A major problem to be addressed with thin composite films used in processes such as coatings or water purification is the biofouling of the surface. To address this problem in a model system, functionalized polyaramide membranes containing an atom transfer radical polymerization (ATRP) initiator were synthesized as a versatile approach to easily modify the surface properties of the polyaramide. Poly(methacrylic acid) brushes were grown using surface initiated ATRP followed by the functionalization of the poly(methacrylic acid) brushes with different side-chains chosen to reduce adhesion between the membrane and foulant. The relation between membrane fouling and the physicochemical properties of the surface was investigated in detail. © 2011 Elsevier Ltd. All rights reserved.

  8. Rheological and structural properties of sea cucumber Stichopus japonicus during heat treatment

    Science.gov (United States)

    Gao, Xin; Xue, Dongmei; Zhang, Zhaohui; Xu, Jiachao; Xue, Changhu

    2005-07-01

    Changes in tissue structure, rheological properties and water content of raw and heated sea cucumber meat were studied. Sea cucumber Stichopus japonicus was heated at 25°C , 70°C and 100°C water for 5 min. The structural changes were observed using a light microscope and the rheological parameters (rupture strength, adhesive strength and deformation) determined using a texture meter. Microscopic photograph revealed that the structural change of heated meat was greater than that of raw meat. The rupture strength, adhesive strength and deformation of raw meat were smaller than those of the heated meat. Meanwhile, rheological parameters showed positive correlation with heating temperature. These changes are mainly caused by thermal denaturation and gelatinization of collagen during heating. These changes were also evidenced in observations using a light microscope and differential scanning calorimetry.

  9. Revealing the correlation between real-space structure and chiral magnetic order at the atomic scale

    Science.gov (United States)

    Hauptmann, Nadine; Dupé, Melanie; Hung, Tzu-Chao; Lemmens, Alexander K.; Wegner, Daniel; Dupé, Bertrand; Khajetoorians, Alexander A.

    2018-03-01

    We image simultaneously the geometric, the electronic, and the magnetic structures of a buckled iron bilayer film that exhibits chiral magnetic order. We achieve this by combining spin-polarized scanning tunneling microscopy and magnetic exchange force microscopy (SPEX) to independently characterize the geometric as well as the electronic and magnetic structures of nonflat surfaces. This new SPEX imaging technique reveals the geometric height corrugation of the reconstruction lines resulting from strong strain relaxation in the bilayer, enabling the decomposition of the real-space from the electronic structure at the atomic level and the correlation with the resultant spin-spiral ground state. By additionally utilizing adatom manipulation, we reveal the chiral magnetic ground state of portions of the unit cell that were not previously imaged with spin-polarized scanning tunneling microscopy alone. Using density functional theory, we investigate the structural and electronic properties of the reconstructed bilayer and identify the favorable stoichiometry regime in agreement with our experimental result.

  10. The Structure and Flexural Properties of Typha Leaves

    Directory of Open Access Journals (Sweden)

    Jingjing Liu

    2017-01-01

    Full Text Available The Typha leaf has a structure of lightweight cantilever beam, exhibiting excellent mechanical properties with low density. Especially, the leaf blade evolved high strength and low density with high porosity. In this paper, the structure of Typha leaf was characterized by microcomputed tomography (Micro-CT and scanning electron microscopy (SEM, and the relationship with flexural properties was analyzed. The three-point bending test was performed on leaves to examine flexural properties, which indicated that the flexural properties vary from the base to the apex in gradient. The cross-sectional geometry shape of the leaf blade presented a strong influence on the optimized flexural stiffness. The load carrying capacity of the leaf depended on the development level of the epidermal tissue, the vascular bundle, the mechanical tissue, and the geometric properties. The investigation can be the basis for lightweight structure design and the application in the bionic engineering field.

  11. Irradiation defect structures in YBa2Cu3O7-x and their correlation with superconducting properties

    International Nuclear Information System (INIS)

    Kirk, M.A.

    1990-11-01

    We review our work on irradiation effects in single crystal YBa 2 CU 3 O 7-x . Transmission electron microscopy has been employed to study the defect microstructures produced by irradiations with fast neutrons, MeV ions (Kr, Ne and p), and electrons. The atomic structure within defect cascades was investigated using 50 keV Kr and Xe ion irradiations to low doses. Evidence is shown for an amorphous structure with some incoherent recrystallization within individual cascades. Correlation with enhancements in critical current density produced by neutron irradiations suggest that this cascade structure effectively pins magnetic flux lines. At sufficiently high fluences of fast neutrons or MeV Kr and Ne ions, a cellular microstructure is found. This structure consists of cells or microcrystallites of good cystalline and superconducting material (in the case of neutron irradiation), with cell walls of amorphous material. Full amorphization proceeds with the growth of cell wall volume. The formation of this microstructure coincides with a decrease in critical transport current, but is not observed by magnetization measurements. Increases in critical current density under proton irradiation, comparable to those produced by neutron irradiation, have been reported. The defect structure produced by proton irradiations is examined here and found to differ from that of neutron irradiations. Our most recent measurements of changes in critical temperature and current density, and defect microstructure following electron irradiations will be described. 20 refs., 6 figs

  12. Electronic and structural properties of {beta}-Be{sub 3}N{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, A.; Akbarzadeh, H

    2002-12-01

    We report the results of a theoretical study of the electronic and structural properties of the hexagonal beryllium nitride, using first principle pseudopotential plane wave (PP-PW) as well as full potential linearized augmented plane wave (FP-LAPW) methods within density functional theory. In the case of PP-PW we generated the pseudopotential by the highly optimized Q{sub c}-tuning method and used the local density approximation and generalized gradient approximation (GGA) for the exchange-correlation potential. We applied pressure on the unit cell by the Wentzcovitch and traditional methods. In the FP-LAPW approach only the GGA was used for the exchange-correlation potential. Our calculated values for structural properties, based on both approaches are in reasonable agreement with experimental and other theoretical (Hartree Fock) results. By applying the above two approaches and also the Tight Binding Linear Muffin Thin Orbital method, the ground state Kohn-Sham eigenvalues were calculated. The energy bands in three cases were similar and except for the energy gap values they were in good agreement with other theoretical results. Various versions of GGA functionals are usually obtained by optimizing the exchange correlation energy E{sub XC} rather than the corresponding potential V{sub XC}. As these functionals are not able to simultaneously reproduce E{sub XC} and V{sub XC}, hence they cannot obtain an accurate value for the band gap which mainly depends on the potential. Engel and Vosko (Phys. Rev. B 47 (1993) 13164) have proposed an alternate form of GGA which is based on optimizing V{sub XC} instead of the integral quantity E{sub XC}. We used this functional to calculate the band gap and the result seems to be more reasonable. Finally the total and partial densities of states were calculated for each atom.

  13. Structure-property relation in HPMC polymer films plasticized with Sorbitol

    Science.gov (United States)

    Prakash, Y.; Somashekarappa, H.; Mahadevaiah, Somashekar, R.

    2013-06-01

    A correlation study on physical and mechanical properties of Hydroxy propyl-methylcellulose (HPMC) polymer films plasticized with different weight ratio of Sorbitol, prepared using solution casting method, was carried out using wide angle X-ray technique and universal testing machine. It is found that the crystallanity decreases as the concentration of Sorbitol increases up to a certain concentration and there afterwards increases. Measured Physical Properties like tensile strength decreases and elongation (%) increases indicating increase in the flexibility of the films. These observations confirm the correlation between microstructal parameters and mechanical properties of films. These films are suitable for packaging food products.

  14. Fast electronic structure methods for strongly correlated molecular systems

    International Nuclear Information System (INIS)

    Head-Gordon, Martin; Beran, Gregory J O; Sodt, Alex; Jung, Yousung

    2005-01-01

    A short review is given of newly developed fast electronic structure methods that are designed to treat molecular systems with strong electron correlations, such as diradicaloid molecules, for which standard electronic structure methods such as density functional theory are inadequate. These new local correlation methods are based on coupled cluster theory within a perfect pairing active space, containing either a linear or quadratic number of pair correlation amplitudes, to yield the perfect pairing (PP) and imperfect pairing (IP) models. This reduces the scaling of the coupled cluster iterations to no worse than cubic, relative to the sixth power dependence of the usual (untruncated) coupled cluster doubles model. A second order perturbation correction, PP(2), to treat the neglected (weaker) correlations is formulated for the PP model. To ensure minimal prefactors, in addition to favorable size-scaling, highly efficient implementations of PP, IP and PP(2) have been completed, using auxiliary basis expansions. This yields speedups of almost an order of magnitude over the best alternatives using 4-center 2-electron integrals. A short discussion of the scope of accessible chemical applications is given

  15. Structure functions and pair correlations of the quark-gluon plasma

    International Nuclear Information System (INIS)

    Thoma, Markus H.

    2005-01-01

    Recent experiments at RHIC and theoretical considerations indicate that the quark-gluon plasma, present in the fireball of relativistic heavy-ion collisions, might be in a liquid phase. The liquid state can be identified by characteristic correlation and structure functions. Here definitions of the structure functions and pair correlations of the quark-gluon plasma are presented as well as perturbative results. These definitions might be useful for verifying the quark-gluon-plasma liquid in QCD lattice calculations

  16. Structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba)

    Science.gov (United States)

    Benahmed, A.; Bouhemadou, A.; Alqarni, B.; Guechi, N.; Al-Douri, Y.; Khenata, R.; Bin-Omran, S.

    2018-05-01

    First-principles calculations were performed to investigate the structural, elastic, electronic, optical and thermoelectric properties of the Zintl-phase Ae3AlAs3 (Ae = Sr, Ba) using two complementary approaches based on density functional theory. The pseudopotential plane-wave method was used to explore the structural and elastic properties whereas the full-potential linearised augmented plane wave approach was used to study the structural, electronic, optical and thermoelectric properties. The calculated structural parameters are in good consistency with the corresponding measured ones. The single-crystal and polycrystalline elastic constants and related properties were examined in details. The electronic properties, including energy band dispersions, density of states and charge-carrier effective masses, were computed using Tran-Blaha modified Becke-Johnson functional for the exchange-correlation potential. It is found that both studied compounds are direct band gap semiconductors. Frequency-dependence of the linear optical functions were predicted for a wide photon energy range up to 15 eV. Charge carrier concentration and temperature dependences of the basic parameters of the thermoelectric properties were explored using the semi-classical Boltzmann transport model. Our calculations unveil that the studied compounds are characterised by a high thermopower for both carriers, especially the p-type conduction is more favourable.

  17. Ab initio investigation of the structural and electronic properties of amorphous HgTe

    International Nuclear Information System (INIS)

    Zhao, Huxian; Chen, Xiaoshuang; Shu, Haibo; Lu, Wei; Lu, Jianping

    2014-01-01

    We present the structure and electronic properties of amorphous mercury telluride obtained from first-principle calculations. The initial configuration of amorphous mercury telluride is created by computation alchemy. According to different exchange–correlation functions in our calculations, we establish two 256-atom models. The topology of both models is analyzed in terms of radial and bond angle distributions. It is found that both the Te and the Hg atoms tend to be fourfold, but with a wrong bond rate of about 10%. The fraction of threefold and fivefold atoms also shows that there are a significant number of dangling and floating bonds in our models. The electronic properties are also obtained. It is indicated that there is a bandgap in amorphous HgTe, in contrast to the zero bandgap for crystalline HgTe. The structures of the band tail and defect states are also discussed. (paper)

  18. Structure and dynamic properties on molten cuprous halides

    Energy Technology Data Exchange (ETDEWEB)

    Takeda, Shin' ichi [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810 8560 (Japan)]. E-mail: takeda@rc.kyushu-u.ac.jp; Fujii, Hiroyuki [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810 8560 (Japan); Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Sayo-gun, Hyogo 679 5198 (Japan); Kawakita, Yukinobu [Department of Physics, Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810 8560 (Japan); Kato, Yasuhiko [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu Chuo-ku, Fukuoka 810 8560 (Japan); Kohara, Sinji [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Sayo-gun, Hyogo 679 5198 (Japan); Maruyama, Kenji [Department of Chemistry, Faculty of Science, 8050 Igarashi 2, Niigata University, Niigata 950 2181 (Japan)

    2006-11-15

    Neutron and X-ray diffraction measurements have been carried out for molten CuI at 650 deg. C. Both structure factors have been obtained in the wavenumber region beyond 20 A{sup -1}. The three partial structure factors and partial correlation functions have been derived from them with the aid of Reverse Monte Carlo analysis. The Cu-Cu correlation function has the first peak at 2.7 A penetrating into the first coordination shell of Cu-I correlation and a structureless tail, while the I-I correlation exibits long-range oscillations behind the first peak located around 4.35 A. The atomic arrangements for molten CuI are visualized in the figures.

  19. STRUCTURAL AND THERMOPHYSICAL PROPERTIES OF HARDENING CONCRETE

    Directory of Open Access Journals (Sweden)

    L. Krasulina

    2012-01-01

    Full Text Available Structural and thermophysical properties of thermally treated concrete have been studied in the paper. The paper demonstrates regularities of changes in structural and thermophysical properties of concrete during heat treatment process. It is established that stabilization of coefficient values for heat- and temperature conductivity of concrete corresponds to completion of the process pertaining to intensive formation of the material pore structure and indicates the possibility of transition from the stage of isothermal extraction to the stage of temperature decrease. The obtained results are confirmed by studies of strength growth kinetics of concrete samples.

  20. Single Nanostructure Electrochemical Devices for Studying Electronic Properties and Structural Changes in Lithiated Si Nanowires

    KAUST Repository

    McDowell, Matthew T.

    2011-07-19

    Nanostructured Si is a promising anode material for the next generation of Li-ion batteries, but few studies have focused on the electrical properties of the Li-Si alloy phase, which are important for determining power capabilities and ensuring sufficient electrical conduction in the electrode structure. Here, we demonstrate an electrochemical device framework suitable for testing the electrical properties of single Si nanowires (NWs) at different lithiation states and correlating these properties with structural changes via transmission electron microscopy (TEM). We fi nd that single Si NWs usually exhibit Ohmic I - V response in the lithiated state, with conductivities two to three orders of magnitude higher than in the delithiated state. After a number of sequential lithiation/delithiation cycles, the single NWs show similar conductivity after each lithiation step but show large variations in conductivity in the delithiated state. Finally, devices with groups of NWs in physical contact were fabricated, and structural changes in the NWs were observed after lithiation to investigate how the electrical resistance of NW junctions and the NWs themselves affect the lithiation behavior. The results suggest that electrical resistance of NW junctions can limit lithiation. Overall, this study shows the importance of investigating the electronic properties of individual components of a battery electrode (single nanostructures in this case) along with studying the nature of interactions within a collection of these component structures. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Single Nanostructure Electrochemical Devices for Studying Electronic Properties and Structural Changes in Lithiated Si Nanowires

    KAUST Repository

    McDowell, Matthew T.; Cui, Yi

    2011-01-01

    Nanostructured Si is a promising anode material for the next generation of Li-ion batteries, but few studies have focused on the electrical properties of the Li-Si alloy phase, which are important for determining power capabilities and ensuring sufficient electrical conduction in the electrode structure. Here, we demonstrate an electrochemical device framework suitable for testing the electrical properties of single Si nanowires (NWs) at different lithiation states and correlating these properties with structural changes via transmission electron microscopy (TEM). We fi nd that single Si NWs usually exhibit Ohmic I - V response in the lithiated state, with conductivities two to three orders of magnitude higher than in the delithiated state. After a number of sequential lithiation/delithiation cycles, the single NWs show similar conductivity after each lithiation step but show large variations in conductivity in the delithiated state. Finally, devices with groups of NWs in physical contact were fabricated, and structural changes in the NWs were observed after lithiation to investigate how the electrical resistance of NW junctions and the NWs themselves affect the lithiation behavior. The results suggest that electrical resistance of NW junctions can limit lithiation. Overall, this study shows the importance of investigating the electronic properties of individual components of a battery electrode (single nanostructures in this case) along with studying the nature of interactions within a collection of these component structures. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Structure-property correlation study of novel poly(urethane-ester-siloxane) networks

    Czech Academy of Sciences Publication Activity Database

    Pergal, M. V.; Džunuzović, J. V.; Poreba, Rafal; Steinhart, Miloš; Pergal, M. M.; Vodnik, V. V.; Špírková, Milena

    2013-01-01

    Roč. 52, č. 18 (2013), s. 6164-6176 ISSN 0888-5885 R&D Projects: GA ČR GAP108/10/0195 Institutional support: RVO:61389013 Keywords : urethane-siloxane copolymers * hyperbranched poly ester * mechanical - properties Subject RIV: CD - Macromolecular Chemistry Impact factor: 2.235, year: 2013

  3. The Behavioural Assessment of Self-Structuring (BASS): psychometric properties in a post-acute brain injury rehabilitation programme.

    Science.gov (United States)

    Jackson, Howard F; Tunstall, Victoria; Hague, Gemma; Daniels, Leanne; Crompton, Stacey; Taplin, Kimberly

    2014-01-01

    Jackson et al. (this edition) argue that structure is an important component in reducing the handicaps caused by cognitive impairments following acquired brain injury and that post-acute neuropsychological brain injury rehabilitation programmes should not only endeavour to provide structure but also aim to develop self-structuring. However, at present there is no standardized device for assessing self-structuring. To provide preliminary analysis of the psychometric properties of the Behavioural Assessment of Self-Structuring (BASS) staff rating scale (a 26 item informant five point rating scale based on the degree of support client requires to achieve self-structuring item). BASS data was utilised for clients attending residential rehabilitation. Reliability (inter-rarer and intra-rater), validity (construct, concurrent and discriminate) and sensitivity to change were investigated. Initial results indicate that the BASS has reasonably good reliability, good construct validity (via principal components analysis), good discriminant validity, and good concurrent validity correlating well with a number of other outcome measures (HoNOS; NPDS, Supervision Rating Scale, MPAI, FIM and FAM). The BASS did not correlate well with the NPCNA. Finally, the BASS was shown to demonstrate sensitivity to change. Although some caution is required in drawing firm conclusions at the present time and further exploration of the psychometric properties of the BASS is required, initial results are encouraging for the use of the BASS in assessing rehabilitation progress. These findings are discussed in terms of the value of the concept of self-structuring to the rehabilitation process for individuals with neuropsychological impairments consequent on acquired brain injury.

  4. Structured Kernel Dictionary Learning with Correlation Constraint for Object Recognition.

    Science.gov (United States)

    Wang, Zhengjue; Wang, Yinghua; Liu, Hongwei; Zhang, Hao

    2017-06-21

    In this paper, we propose a new discriminative non-linear dictionary learning approach, called correlation constrained structured kernel KSVD, for object recognition. The objective function for dictionary learning contains a reconstructive term and a discriminative term. In the reconstructive term, signals are implicitly non-linearly mapped into a space, where a structured kernel dictionary, each sub-dictionary of which lies in the span of the mapped signals from the corresponding class, is established. In the discriminative term, by analyzing the classification mechanism, the correlation constraint is proposed in kernel form, constraining the correlations between different discriminative codes, and restricting the coefficient vectors to be transformed into a feature space, where the features are highly correlated inner-class and nearly independent between-classes. The objective function is optimized by the proposed structured kernel KSVD. During the classification stage, the specific form of the discriminative feature is needless to be known, while the inner product of the discriminative feature with kernel matrix embedded is available, and is suitable for a linear SVM classifier. Experimental results demonstrate that the proposed approach outperforms many state-of-the-art dictionary learning approaches for face, scene and synthetic aperture radar (SAR) vehicle target recognition.

  5. Covariance, correlation matrix, and the multiscale community structure of networks.

    Science.gov (United States)

    Shen, Hua-Wei; Cheng, Xue-Qi; Fang, Bin-Xing

    2010-07-01

    Empirical studies show that real world networks often exhibit multiple scales of topological descriptions. However, it is still an open problem how to identify the intrinsic multiple scales of networks. In this paper, we consider detecting the multiscale community structure of network from the perspective of dimension reduction. According to this perspective, a covariance matrix of network is defined to uncover the multiscale community structure through the translation and rotation transformations. It is proved that the covariance matrix is the unbiased version of the well-known modularity matrix. We then point out that the translation and rotation transformations fail to deal with the heterogeneous network, which is very common in nature and society. To address this problem, a correlation matrix is proposed through introducing the rescaling transformation into the covariance matrix. Extensive tests on real world and artificial networks demonstrate that the correlation matrix significantly outperforms the covariance matrix, identically the modularity matrix, as regards identifying the multiscale community structure of network. This work provides a novel perspective to the identification of community structure and thus various dimension reduction methods might be used for the identification of community structure. Through introducing the correlation matrix, we further conclude that the rescaling transformation is crucial to identify the multiscale community structure of network, as well as the translation and rotation transformations.

  6. Factor structure and psychometric properties of a Spanish translation of the Body Appreciation Scale-2 (BAS-2).

    Science.gov (United States)

    Swami, Viren; García, Antonio Alías; Barron, David

    2017-09-01

    We examined the psychometric properties of a Spanish translation of the Body Appreciation Scale-2 (BAS-2) in a community sample of 411 women and 389 men in Almería, Spain. Participants completed the 10-item BAS-2 along with measures of appearance evaluation, body areas satisfaction, self-esteem, life satisfaction, and self-reported body mass index (BMI). Exploratory factor analyses with one split-half subsample revealed that BAS-2 scores had a one-dimensional factor structure in women and men. Confirmatory factor analysis with a second split-half subsample showed the one-dimensional factor structure had acceptable fit and was invariant across sex. There were no significant sex differences in BAS-2 scores. BAS-2 scores were significantly and positively correlated with appearance evaluation, body areas satisfaction, self-esteem, and life satisfaction. Body appreciation was significantly and negatively correlated with BMI in men, but associations in women were only significant in the second subsample. Results suggest that the Spanish BAS-2 has adequate psychometric properties. Copyright © 2017 Elsevier Ltd. All rights reserved.

  7. Thermophysical Properties of Aircraft Structural Materials in Solid and Molten States. A Comprehensive Survey of Available Data and Feasibility Study of Estimation and Measurement.

    Science.gov (United States)

    1974-08-01

    methylmethacrylate and 0-100% methacrylic acid . 25-300 90025 Polymethacrylic acid . 50-200 66583 Polyethylm ethacrylate, poly-n-butyl acrylate, and...Polyacrylic acid and some of its salts (H, Na, Cu, Hg). 10. Lucite "Lucite" is a trade name of DuPont for polymethylmethacrylate (PMMA). The other trade name...2.2 40338 7.13 mm before and after methacrylate) fading. Poly(n-butyl 300 2.0-15.0 19814 methacrylate) Poly(acrylic acid ) 300 3-7 34840 Poly( ethylene

  8. Research on working property and early age mechanical property of self-compacting concrete used in steel-concrete structure

    International Nuclear Information System (INIS)

    Zhao Yongguang

    2013-01-01

    Background: Self-compacting concrete that has good working property is the prerequisite of steel-concrete structure. The early age mechanical property of self-compacting concrete is the important parameter when design steel-concrete structure. Purpose: This paper attempts to research the working property and early age mechanical property of self-compacting concrete. Methods: Test is used to research the working property and early age mechanical property of self-compacting concrete. Results: Self-compacting concrete that could meet the requirement of steel-concrete structure has been mixed and parameters of early age mechanical property of self-compacting concrete which is necessary for design of steel-concrete structure have been presented. Conclusions: Base on the results, this paper can guide the construction of self-compacting concrete in steel-concrete structure and the design and construction of steel-concrete structure. (author)

  9. Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

    Science.gov (United States)

    Abd El-Moneim, A.

    2003-07-01

    The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

  10. Correlating P-wave Velocity with the Physico-Mechanical Properties of Different Rocks

    Science.gov (United States)

    Khandelwal, Manoj

    2013-04-01

    In mining and civil engineering projects, physico-mechanical properties of the rock affect both the project design and the construction operation. Determination of various physico-mechanical properties of rocks is expensive and time consuming, and sometimes it is very difficult to get cores to perform direct tests to evaluate the rock mass. The purpose of this work is to investigate the relationships between the different physico-mechanical properties of the various rock types with the P-wave velocity. Measurement of P-wave velocity is relatively cheap, non-destructive and easy to carry out. In this study, representative rock mass samples of igneous, sedimentary, and metamorphic rocks were collected from the different locations of India to obtain an empirical relation between P-wave velocity and uniaxial compressive strength, tensile strength, punch shear, density, slake durability index, Young's modulus, Poisson's ratio, impact strength index and Schmidt hammer rebound number. A very strong correlation was found between the P-wave velocity and different physico-mechanical properties of various rock types with very high coefficients of determination. To check the sensitivity of the empirical equations, Students t test was also performed, which confirmed the validity of the proposed correlations.

  11. Δη − Δφ correlations and the ridge structure in STAR

    International Nuclear Information System (INIS)

    De Silva, L C

    2012-01-01

    Triggered di-hadron correlation studies using central Au+Au collisions at √S NN = 200 GeV in STAR revealed a novel ridge-like structure in two dimensions (Δη, Δφ) for high p T particles. A similar structure is also present in an inclusive un-triggered di-hadron correlation analysis. We study the (p T ) evolution of di-hadron correlations by increasing the lower p T acceptance of both charged particles. A smooth evolution of data is observed and our results reproduce the triggered analysis structure near (p T ) = 2.7 GeV/c. We quantify the correlation structure evolution by fitting a model function. The model function emphasizes possible initial state fluctuation contributions via the use of higher harmonic model components v n (n=1,2,3,4,5) and a remainder which is modeled via an asymmetric 2d Gaussian. The extracted parameters are compared to model predictions and p+p data at √S NN = 200 GeV and possible origins of the nearside structure are discussed.

  12. FP-LAPW study of structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic

    Energy Technology Data Exchange (ETDEWEB)

    Jain, Ekta, E-mail: jainekta05@gmail.com [Department of Physics, Government M. L. B. Girls P. G. Autonomous College, Bhopal-462002 (India); Pagare, Gitanjali, E-mail: gita-pagare@yahoo.co.in [Department of Physics, Sarojini Naidu Government Girls P. G. Autonomous College, Bhopal-462016 (India); Sanyal, S. P., E-mail: sps.physicsbu@gmail.com [Department of Physics, Barkatullah University, Bhopal-462026 (India)

    2016-05-06

    The structural, electronic, elastic, mechanical and thermal properties of AlFe intermetallic compound in B{sub 2}-type (CsCl) structure have been investigated using first-principles calculations. The exchange-correlation term was treated within generalized gradient approximation. Ground state properties i.e. lattice constants (a{sub 0}), bulk modulus (B) and first-order pressure derivative of bulk modulus (B’) are presented. The density of states are derived which show the metallic character of present compound. Our results for C{sub 11}, C{sub 12} and C{sub 44} agree well with previous theoretical data. Using Pugh’s criteria (B/G{sub H} < 1.75), brittle character of AlFe is satisfied. In addition shear modulus (G{sub H}), Young’s modulus (E), sound wave velocities and Debye temperature (θ{sub D}) have also been estimated.

  13. Long range stress correlations in the inherent structures of liquids at rest

    Energy Technology Data Exchange (ETDEWEB)

    Chowdhury, Sadrul; Abraham, Sneha; Hudson, Toby; Harrowell, Peter [School of Chemistry, University of Sydney, Sydney, NSW 2006 (Australia)

    2016-03-28

    Simulation studies of the atomic shear stress in the local potential energy minima (inherent structures) are reported for binary liquid mixtures in 2D and 3D. These inherent structure stresses are fundamental to slow stress relaxation and high viscosity in supercooled liquids. We find that the atomic shear stress in the inherent structures (IS’s) of both liquids at rest exhibits slowly decaying anisotropic correlations. We show that the stress correlations contribute significantly to the variance of the total shear stress of the IS configurations and consider the origins of the anisotropy and spatial extent of the stress correlations.

  14. Influence of natural and synthetic crosslinking reagents on the structural and mechanical properties of chitosan-based hybrid hydrogels.

    Science.gov (United States)

    Garnica-Palafox, I M; Sánchez-Arévalo, F M

    2016-10-20

    The objective of this work was to correlate the physical and chemical properties of chitosan/poly(vinyl alcohol)/genipin (CS/PVA/GEN) and chitosan/poly(vinyl alcohol)/glutaraldehyde (CS/PVA/GA) hydrogels with their structural and mechanical responses. In addition, their molecular structures were determined and confirmed using FTIR spectroscopy. The results indicated that the hybrid hydrogels crosslinked with genipin showed similar crystallinity, thermal properties, elongation ratio and structural parameters as those crosslinked with glutaraldehyde. However, it was found that the elastic moduli of the two hybrid hydrogels were slightly different: 2.82±0.33MPa and 2.08±0.11MPa for GA and GEN, respectively. Although the hybrid hydrogels crosslinked with GEN presented a lower elastic modulus, the main advantage is that GEN is five to ten thousand times less cytotoxic than GA. This means that the structural and mechanical properties of hybrid hydrogels crosslinked with GEN can easily be tuned and could have potential applications in the tissue engineering, regenerative medicine, food, agriculture and environmental industries. Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Observation of Anomalous Properties associated with the Low Temperature Structural Distortion in β-FeSe and Related Superconductorsa

    Directory of Open Access Journals (Sweden)

    Wu M. K.

    2012-03-01

    Full Text Available The discovery of Superconductivity in the tetragonal phase FeSe provides a unique platform for the detailed investigation of the correlation between the physical properties and crystal structure to better understand the possible origin of superconductivity in the new iron-based superconductors. We have carried out a series of properties characterizations by measuring magnetic susceptibility, Raman, NMR and femtosecond spectroscopy on single crystals and epitaxial thin films of the FeSe and Te-doped Fe(SeTe samples. Our results show clearly the presence of anomalies in all the characterized properties at the temperature where a structural distortion from tetragonal to orthorhombic (or monoclinic appears for all superconducting samples, but not in the non-superconducting ones. This structural distortion was observed not accompanied by a magnetic ordering as commonly occurs in the parent compounds of FeAs-based superconductors. All the observations suggest that the low temperature structural distortion is essential for the occurrence of superconductivity in the FeSe and related compounds. Details of the experimental results will be presented and discussed.

  16. Evaluation of scission and crosslinking yields in γ-irradiated poly(acrylic acid) and poly(methacrylic acid) from weight- and Ζ-average molecular weights determined by sedimentation equilibrium

    International Nuclear Information System (INIS)

    Hill, D.J.T.; O'Donnell, J.H.; Winzor, C.L.; Winzor, D.J.

    1990-01-01

    Weight- and Ζ-average molecular weights, M-bar W (D) and M-bar Ζ (D), of poly(methacrylic acid) (PMMA) and poly(acrylic acid) (PAA) have been determined by sedimentation equilibrium in the ultracentrifuge after various doses D of γ-radiation in vacuum. Relationships between [M i (0)/M i (D)-1]/D and D (i=w or Ζ), derived recently by O'Donnell and coworkers, have been used to determine radiation chemical yields for scission and crosslinking of G(S)=6.0, G(X)=0 for PMAA and G(S)=0, G(X)=0.44 for PAA. Allowance was necessary for the effects of COOH decomposition on the average values of the molecular weight and partial specific volume for irradiated PAA. (author)

  17. Mechanical properties correlation to processing parameters for advanced alumina based refractories

    Directory of Open Access Journals (Sweden)

    Dimitrijević Marija M.

    2012-01-01

    Full Text Available Alumina based refractories are usually used in metallurgical furnaces and their thermal shock resistance is of great importance. In order to improve thermal shock resistance and mechanical properties of alumina based refractories short ceramic fibers were added to the material. SEM technique was used to compare the microstructure of specimens and the observed images gave the porosity and morphological characteristics of pores in the specimens. Standard compression test was used to determine the modulus of elasticity and compression strength. Results obtained from thermal shock testing and mechanical properties measurements were used to establish regression models that correlated specimen properties to process parameters.

  18. Investigating long-range correlation properties in EEG during complex cognitive tasks

    International Nuclear Information System (INIS)

    Karkare, Siddharth; Saha, Goutam; Bhattacharya, Joydeep

    2009-01-01

    Previous work shows the presence of scale invariance and long-range correlations in ongoing and spontaneous activity of large scale brain responses (i.e. EEG), and such scaling behavior can also be modulated by simple sensory stimulus. However, little is known whether such alteration but not destruction in scaling properties also occurs during complex cognitive processing and if neuroplasticity plays any role in mediating such changes. In this study, we addressed these issues by investigating scaling properties of multivariate EEG signals obtained from two broad groups - artists and non-artists - while they performed complex tasks of perception and mental imagery of visual art objects. We found that brain regions showing increased correlation properties from rest were similar for both tasks, suggesting that brain networks responsible for visual perception are reactivated for mental imagery. Further, we observed that the two groups could be differentiated by scaling exponents and an artificial neural network based classifier achieved a classification efficiency of over 80%. These results altogether suggest that specific complex cognitive task demands and task-specific expertise can modify the temporal scale-free dynamics of brain responses.

  19. Investigating long-range correlation properties in EEG during complex cognitive tasks

    Energy Technology Data Exchange (ETDEWEB)

    Karkare, Siddharth [Department of Electrical Engineering, Indian Institute of Technology, Kharagpur 721302 (India); Saha, Goutam [Department of Electronics and Electrical Communication Engineering, Indian Institute of Technology, Kharagpur 721302 (India); Bhattacharya, Joydeep [Department of Psychology, Goldsmiths College, University of London, New Cross, London SE14 6NW (United Kingdom); Commission for Scientific Visualization, Austrian Academy of Sciences, Vienna A1220 (Austria)], E-mail: j.bhattacharya@gold.ac.uk

    2009-11-30

    Previous work shows the presence of scale invariance and long-range correlations in ongoing and spontaneous activity of large scale brain responses (i.e. EEG), and such scaling behavior can also be modulated by simple sensory stimulus. However, little is known whether such alteration but not destruction in scaling properties also occurs during complex cognitive processing and if neuroplasticity plays any role in mediating such changes. In this study, we addressed these issues by investigating scaling properties of multivariate EEG signals obtained from two broad groups - artists and non-artists - while they performed complex tasks of perception and mental imagery of visual art objects. We found that brain regions showing increased correlation properties from rest were similar for both tasks, suggesting that brain networks responsible for visual perception are reactivated for mental imagery. Further, we observed that the two groups could be differentiated by scaling exponents and an artificial neural network based classifier achieved a classification efficiency of over 80%. These results altogether suggest that specific complex cognitive task demands and task-specific expertise can modify the temporal scale-free dynamics of brain responses.

  20. Dynamic mechanical properties of hydroxyapatite/polyethylene oxide nanocomposites: characterizing isotropic and post-processing microstructures

    Science.gov (United States)

    Shofner, Meisha; Lee, Ji Hoon

    2012-02-01

    Compatible component interfaces in polymer nanocomposites can be used to facilitate a dispersed morphology and improved physical properties as has been shown extensively in experimental results concerning amorphous matrix nanocomposites. In this research, a block copolymer compatibilized interface is employed in a semi-crystalline matrix to prevent large scale nanoparticle clustering and enable microstructure construction with post-processing drawing. The specific materials used are hydroxyapatite nanoparticles coated with a polyethylene oxide-b-polymethacrylic acid block copolymer and a polyethylene oxide matrix. Two particle shapes are used: spherical and needle-shaped. Characterization of the dynamic mechanical properties indicated that the two nanoparticle systems provided similar levels of reinforcement to the matrix. For the needle-shaped nanoparticles, the post-processing step increased matrix crystallinity and changed the thermomechanical reinforcement trends. These results will be used to further refine the post-processing parameters to achieve a nanocomposite microstructure with triangulated arrays of nanoparticles.

  1. Tensile properties of modified 9Cr-1Mo steel by shear punch testing and correlation with microstructures

    Energy Technology Data Exchange (ETDEWEB)

    Karthik, V., E-mail: karthik@igcar.gov.in [Metallurgy and Materials Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamil Nadu 603102 (India); Laha, K.; Parameswaran, P.; Chandravathi, K.S.; Kasiviswanathan, K.V.; Jayakumar, T.; Raj, Baldev [Metallurgy and Materials Group, Indira Gandhi Centre for Atomic Research, Kalpakkam, Tamil Nadu 603102 (India)

    2011-10-15

    Modified 9Cr-1Mo ferritic steel (P91) is subjected to a series of heat treatments consisting of soaking for 5 min at the selected temperatures in the range 973 K-1623 K (below Ac{sub 1} to above Ac{sub 4}) followed by oil quenching and tempering at 1033 K for 1 h to obtain different microstructural conditions. The tensile properties of the different microstructural conditions are evaluated from small volumes of material by shear punch test technique. A new methodology for evaluating yield strength, ultimate tensile strength and strain hardening exponent from shear punch test by using correlation equations without employing empirical constants is presented and validated. The changes in the tensile properties are related to the microstructural changes of the steel investigated by electron microscopic studies. The steel exhibits minimum strength and hardness when soaked between Ac{sub 1} and Ac{sub 3} (intercritical range) temperatures due to the replacement of original lath martensitic structure with subgrains. The finer martensitic microstructure produced in the steel after soaking at temperatures above Ac{sub 3} leads to a monotonic increase in hardness and strength with decreasing strain hardening exponent. For soaking temperatures above Ac{sub 4}, the hardness and strength of the steel increases marginally due to the formation of soft {delta} ferrite. - Highlights: > A methodology presented for computing tensile properties from shear punch test. > UTS and strain hardening estimated using extended analysis of blanking models. > The analysis methodology validated for different heat treated 9Cr-1Mo steel. > Changes in tensile properties of steel correlated with microstructures.

  2. Determining the Mechanical Properties of Lattice Block Structures

    Science.gov (United States)

    Wilmoth, Nathan

    2013-01-01

    Lattice block structures and shape memory alloys possess several traits ideal for solving intriguing new engineering problems in industries such as aerospace, military, and transportation. Recent testing at the NASA Glenn Research Center has investigated the material properties of lattice block structures cast from a conventional aerospace titanium alloy as well as lattice block structures cast from nickel-titanium shape memory alloy. The lattice block structures for both materials were sectioned into smaller subelements for tension and compression testing. The results from the cast conventional titanium material showed that the expected mechanical properties were maintained. The shape memory alloy material was found to be extremely brittle from the casting process and only compression testing was completed. Future shape memory alloy lattice block structures will utilize an adjusted material composition that will provide a better quality casting. The testing effort resulted in baseline mechanical property data from the conventional titanium material for comparison to shape memory alloy materials once suitable castings are available.

  3. Structural Correlates of Skilled Performance on a Motor Sequence Task

    Directory of Open Access Journals (Sweden)

    Christopher J Steele

    2012-10-01

    Full Text Available The brain regions functionally engaged in motor sequence performance are well established, but the structural characteristics of these regions and the fibre pathways involved have been less well studied. In addition, relatively few studies have combined multiple magnetic resonance imaging (MRI and behavioural performance measures in the same sample. Therefore, the current study used diffusion tensor imaging, probabilistic tractography, and voxel-based morphometry to determine the structural correlates of skilled motor performance. Further, we compared these findings with fMRI results in the same sample. We correlated final performance and rate of improvement measures on a temporal motor sequence task with skeletonised fractional anisotropy (FA and whole brain grey matter (GM volume. Final synchronisation performance was negatively correlated with FA in white matter underlying bilateral sensorimotor cortex – an effect that was mediated by a positive correlation with radial diffusivity. Multi-fibre tractography indicated that this region contained crossing fibres from the corticospinal tract and superior longitudinal fasciculus (SLF. The identified SLF pathway linked parietal and auditory cortical regions that have been shown to be functionally engaged in this task. Thus, we hypothesise that enhanced synchronisation performance on this task may be related to greater fibre integrity of the SLF. Rate of improvement on synchronisation was positively correlated with GM volume in cerebellar lobules HVI and V – regions that showed training-related decreases in activity in the same sample. Taken together, our results link individual differences in brain structure and function to motor sequence performance on the same task. Further, our study illustrates the utility of using multiple MR measures and analysis techniques to specify the interpretation of structural findings.

  4. Electronic Correlation Strength of Pu

    DEFF Research Database (Denmark)

    Svane, A.; C. Albers, R.; E. Christensen, N.

    2013-01-01

    A new electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental Pu. Within the GW approximation we have surprisingly...... found a "universal" scaling relationship, where the f-electron bandwidth reduction due to correlation effects is shown to depend only upon the local density approximation (LDA) bandwidth and is otherwise independent of crystal structure and lattice constant....

  5. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    International Nuclear Information System (INIS)

    Mokhtari, A.; Akbarzadeh, H.

    2003-01-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data

  6. Correlation based method for comparing and reconstructing quasi-identical two-dimensional structures

    International Nuclear Information System (INIS)

    Mejia-Barbosa, Y.

    2000-03-01

    We show a method for comparing and reconstructing two similar amplitude-only structures, which are composed by the same number of identical apertures. The structures are two-dimensional and differ only in the location of one of the apertures. The method is based on a subtraction algorithm, which involves the auto-correlations and cross-correlation functions of the compared structures. Experimental results illustrate the feasibility of the method. (author)

  7. First-principles study of electronic and structural properties and examining the effect of pressure on structure and energy gap in In N phases

    International Nuclear Information System (INIS)

    Bouchani, A.; Arabi, H.; Abolhasani, M. R.

    2007-01-01

    The electronic and structural properties of both zinc-blende and wurtzite phases of In N were investigated by using full potential augmented plane wave method within density functional theory. For exchange correlation potential, local density approximation, generalized gradient approximation and an alternative form of generalized gradient approximation proposed by Engel and Vosko (EV-generalized gradient approximation ) have been used. Results obtained for band structure of these compounds have been compared with experimental results as well as other theoretical work and closer to experimental data. The lattice constants, bulk modulus are calculated for each of both phases. We have also investigated the structural transitions of In N and have calculated the transition pressure between zinc-blende and rock salt phases.

  8. Highlighting material structure with transmission electron diffraction correlation coefficient maps

    International Nuclear Information System (INIS)

    Kiss, Ákos K.; Rauch, Edgar F.; Lábár, János L.

    2016-01-01

    Correlation coefficient maps are constructed by computing the differences between neighboring diffraction patterns collected in a transmission electron microscope in scanning mode. The maps are shown to highlight material structural features like grain boundaries, second phase particles or dislocations. The inclination of the inner crystal interfaces are directly deduced from the resulting contrast. - Highlights: • We propose a novel technique to image the structure of polycrystalline TEM-samples. • Correlation coefficients maps highlights the evolution of the diffracting signal. • 3D views of grain boundaries are provided for nano-particles or polycrystals.

  9. Processing, structure and magnetic properties correlation in co-precipitated Ca-ferrite

    Energy Technology Data Exchange (ETDEWEB)

    Abasht, Behzad, E-mail: abasht@gmail.com [Space Thruster Research Institute, Iranian Space Research Center, Tabriz (Iran, Islamic Republic of); Department of Metallurgy and Materials Engineering, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of); Beitollahi, Ali; Mirkazemi, Seyyed Mohammad [Department of Metallurgy and Materials Engineering, Iran University of Science and Technology, Tehran (Iran, Islamic Republic of)

    2016-12-15

    La-substituted hexagonal calcium ferrite, Ca{sub 1−X}La{sub X}Fe{sub 12}O{sub 19} (x varies from 0 to 0.6 with the step of 0.2), was synthesized by applying co-precipitation method, in which the molar ratio of Fe{sup 3+}/(Ca{sup 2+}+La{sup 2+}) was 11. The ferrite precursors were prepared from aqueous solution of calcium nitrate, ferric nitrate and lanthanum nitrate by co-precipitation of calcium, iron and lanthanum ions by using an aqueous base of sodium hydroxide (1.5 M) at the pH of 14 and at room temperature. These precursors were calcinated with different amount of La at different temperature of 700, 1100 and 1200 °C for constant calcination time of 1 h in a static air atmosphere. Some tests such as simultaneous thermal analysis (STA), X-ray diffraction (XRD), scanning electron microscopy (SEM) and vibrating sample magnetometer (VSM) were carried out to investigate the thermal behavior, crystallographic properties, morphology and magnetic properties of the precursor powders which were calcinated at different temperatures. The powder XRD patterns of samples which consisted of La as dopant and were calcinated at 1200 °C for 1 h, indicates the formation of calcium hexaferrite and also α-Fe{sub 2}O{sub 3} besides Magnetoplumbite-phase (M-phase). However, the results showed that CaFe{sub 4}O{sub 7} and α-Fe{sub 2}O{sub 3} phases were formed in the sample with the same condition but without using any dopant. The results of SEM showed that the calcium hexaferrite particle were regular hexagonal platelets with the size range of 1–2 µm. The magnetic properties such as maximum magnetization (M{sub Max}), remanent magnetization (M{sub r}) and coercivity (H{sub c}) were measured from the hysteresis loops. Low values of coercive field (16.3 kA m{sup −1}) and maximum magnetization (50.6 A m{sup 2} kg{sup −1}) were obtained from calcium hexaferrite particle in optimum amount of La (X=0.4) which calcinated at the temperature of 1200 °C. - Highlights: • In this

  10. Structural, hyperfine and Raman properties of RE2FeSbO7 compounds

    International Nuclear Information System (INIS)

    Berndt, G.; Silva, K.L.; Ivashita, F.F.; Paesano, A.; Blanco, M.C.; Miner, E.V.P.; Carbonio, R.E.; Dantas, S.M.; Ayala, A.P.; Isnard, O.

    2015-01-01

    Highlights: • We prepared monophasic RE 2 FeSbO 7 pyrochlores. • RE 2 FeSbO 7 compounds were characterized regarding crystallographic, vibrational and hyperfine properties. • We find out that a site disorder takes place for the RE’s of larger ionic radii. • Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. - Abstract: Pyrochlores of the RE 2 FeSbO 7 type were synthesized by ball-milling followed by annealing in free atmosphere at high temperatures. The samples prepared were characterized by X-ray diffraction, Raman spectroscopy and 57 Fe Mössbauer spectroscopy, at room temperature. The results showed that RE 2 FeSbO 7 compounds have a cubic structure, i.e., Fd-3m (#227) space group, and that a site disorder takes place for the RE’s of larger ionic radii. Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. This behavior is discussed in terms of the pyrochlore crystallographic structure

  11. Electronic structure and optical properties of AIN under high pressure

    International Nuclear Information System (INIS)

    Li Zetao; Dang Suihu; Li Chunxia

    2011-01-01

    We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

  12. Hemoglobin Variants: Biochemical Properties and Clinical Correlates

    Science.gov (United States)

    Thom, Christopher S.; Dickson, Claire F.; Gell, David A.; Weiss, Mitchell J.

    2013-01-01

    Diseases affecting hemoglobin synthesis and function are extremely common worldwide. More than 1000 naturally occurring human hemoglobin variants with single amino acid substitutions throughout the molecule have been discovered, mainly through their clinical and/or laboratory manifestations. These variants alter hemoglobin structure and biochemical properties with physiological effects ranging from insignificant to severe. Studies of these mutations in patients and in the laboratory have produced a wealth of information on hemoglobin biochemistry and biology with significant implications for hematology practice. More generally, landmark studies of hemoglobin performed over the past 60 years have established important paradigms for the disciplines of structural biology, genetics, biochemistry, and medicine. Here we review the major classes of hemoglobin variants, emphasizing general concepts and illustrative examples. PMID:23388674

  13. Specialists' meeting on correlation between material properties and thermohydraulics conditions in LMFRs

    International Nuclear Information System (INIS)

    1994-01-01

    In a liquid metal fast reactor (LMFR), temperature fluctuations in the fluid close to a structure occur in many areas: core outlet zone, lower part of hot pool, free surface of pool, IHX outlet, secondary circuit, water steam interface in steam generators. In some conditions, these temperature fluctuations can lead to mechanical damage to structures. Consequently, knowledge of temperature fluctuations and induced thermomechanical damage to structures is essential to support design and maintenance during the plant life-time. In response to a recommendation from the IWGFR, the IAEA convened a Specialist Meeting on 'Correlation between material properties and thermohydraulics conditions in LMFRs' in November 1994. The purpose of the meeting was to exchange information on the state of the art on thermalhydraulic aspects of temperature fluctuations (mixing jet phenomena, temperature gradient fluctuations, transfer of fluctuations from the fluid to the wall), and associated thermomechanical studies (thermal striping, thermal ratchetting, high strain fatigue) as well as design criteria to avoid damage. The main areas discussed by the delegates were: thermalhydraulics and thermomechanics. The objective of thermalhydraulic activities is the characterization of the temperature fluctuations on the wall. Three main items can be identified, for which both the experimental and calculational approaches were considered: identification of the areas where the fluctuations may occur; characterization of the fluctuations in the fluid; and transfer of the fluid fluctuations to the walls. For thermomechanical studies, which cover the effect of the fluctuations in the structures, the following subjects are of great importance: determination of the damage modes induced by thermal loadings in structures (thermal striping, ratchetting, high strain fatigue), and study of all damage modes so as to take them into account in the design criteria and to provide rules for avoiding failure of the

  14. Specialists' meeting on correlation between material properties and thermohydraulics conditions in LMFRs

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1994-07-01

    In a liquid metal fast reactor (LMFR), temperature fluctuations in the fluid close to a structure occur in many areas: core outlet zone, lower part of hot pool, free surface of pool, IHX outlet, secondary circuit, water steam interface in steam generators. In some conditions, these temperature fluctuations can lead to mechanical damage to structures. Consequently, knowledge of temperature fluctuations and induced thermomechanical damage to structures is essential to support design and maintenance during the plant life-time. In response to a recommendation from the IWGFR, the IAEA convened a Specialist Meeting on 'Correlation between material properties and thermohydraulics conditions in LMFRs' in November 1994. The purpose of the meeting was to exchange information on the state of the art on thermalhydraulic aspects of temperature fluctuations (mixing jet phenomena, temperature gradient fluctuations, transfer of fluctuations from the fluid to the wall), and associated thermomechanical studies (thermal striping, thermal ratchetting, high strain fatigue) as well as design criteria to avoid damage. The main areas discussed by the delegates were: thermalhydraulics and thermomechanics. The objective of thermalhydraulic activities is the characterization of the temperature fluctuations on the wall. Three main items can be identified, for which both the experimental and calculational approaches were considered: identification of the areas where the fluctuations may occur; characterization of the fluctuations in the fluid; and transfer of the fluid fluctuations to the walls. For thermomechanical studies, which cover the effect of the fluctuations in the structures, the following subjects are of great importance: determination of the damage modes induced by thermal loadings in structures (thermal striping, ratchetting, high strain fatigue), and study of all damage modes so as to take them into account in the design criteria and to provide rules for avoiding failure of the

  15. Improved correlations of hydrogen content versus combustion performance related properties of aviation turbine fuels

    Energy Technology Data Exchange (ETDEWEB)

    Nagpal, J.M.; Sharma, R.L.; Sagu, M.L.; Tiwari, G.B. (Indian Institute of Petroleum, Dehradun (India))

    1994-01-01

    In recent years the hydrogen content of Aviation Fuels has generated considerable interest. Various investigators have suggested correlation of hydrogen content with combustion related properties of aviation turbine fuel (ATF). A suitable threshold value of hydrogen content 13.8 wt% is being considered as a waiver of specifications such as specific energy, aniline gravity product, smoke point, aromatic content, naphthalenes and luminometer number. In the present paper relationship between the hydrogen content and combustion related properties has been examined and improved correlations of hydrogen content with several combustion related properties have been developed by incorporating a characterization factor in the equations. The supporting threshold value of a hydrogen content of 13.8wt% is verified with 25 data points for waiving of combustion properties such as specific energy, aniline gravity product, smoke point and aromatic content from aviation turbine fuel. 6 refs., 12 figs., 2 tabs.

  16. Structural and optical properties of solid-state synthesized Au dendritic structures

    International Nuclear Information System (INIS)

    Gentile, A.; Ruffino, F.; Romano, L.; Boninelli, S.; Reitano, R.; Piccitto, G.; Grimaldi, M.G.

    2014-01-01

    Graphical abstract: - Highlights: • Au dendritic structures were produced on surfaces. • The chemical and structural properties of the dendritic structures are presented. • The optical properties of the dendritic structures are presented. • The ability of the dendritic structures to serve as light scattering centers is presented. - Abstract: Au dendrites (Au Ds) are synthesized, on various substrates, by a simple physical methodology involving the deposition of a thin Au film on a Si surface followed by thermal processes at high temperatures (>1273 K) in an inert ambient (N 2 ), using fast heating and cooling rates (1273 K/min). Microscopic analyses reveal the evolution, thanks to the thermal processes, of the Au film from a continuous coating to dendritic structures covering the entire sample surface. In particular, transmission electron microscopy analyses indicate that, below the Au surface, the dendritic structures consist of Si atoms originating from the substrate. Furthermore, optical characterizations reveal the ability of the Au Ds to serve as scattering centers in the infrared region. Finally, on the basis of the experimental observations, a phenomenological model for the growth of the Au Ds is proposed

  17. Rich structure in the correlation matrix spectra in non-equilibrium steady states.

    Science.gov (United States)

    Biswas, Soham; Leyvraz, Francois; Monroy Castillero, Paulino; Seligman, Thomas H

    2017-01-17

    It has been shown that, if a model displays long-range (power-law) spatial correlations, its equal-time correlation matrix will also have a power law tail in the distribution of its high-lying eigenvalues. The purpose of this paper is to show that the converse is generally incorrect: a power-law tail in the high-lying eigenvalues of the correlation matrix may exist even in the absence of equal-time power law correlations in the initial model. We may therefore view the study of the eigenvalue distribution of the correlation matrix as a more powerful tool than the study of spatial Correlations, one which may in fact uncover structure, that would otherwise not be apparent. Specifically, we show that in the Totally Asymmetric Simple Exclusion Process, whereas there are no clearly visible correlations in the steady state, the eigenvalues of its correlation matrix exhibit a rich structure which we describe in detail.

  18. Molecular dynamics study of dynamic and structural properties of supercooled liquid and glassy iron in the rapid-cooling processes

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Qi-Long; Huang, Duo-Hui; Yang, Jun-Sheng; Wan, Min-Jie; Wang, Fan-Hou, E-mail: eatonch@gmail.com

    2014-10-01

    Molecular dynamics simulations were applied to study the dynamic and structural properties of supercooled liquid and glassy iron in the rapid-cooling processes. The mean-square displacement and the non-Gaussian parameter were used to describe the dynamic properties. The evolution of structural properties was investigated using the pair distribution functions and bond-angle distribution functions. Results for dynamic and structural relaxations indicate that the dynamic features are consistently correlated with the structure evolution, and there are three temperature regions as the temperature decreases: (1) at higher temperatures (1500 K, 1300 K, and 1100 K), the system remains in the liquid characteristics during the overall relaxation process. (2) At medial temperatures (1050 K, 900 K, and 700 K), a fast β-relaxation is followed by a much slower α-relaxation. There is a little change in the structural properties in the β-relaxation region, while major configuration rearrangements occurred in the α-relaxation range and the crystallization process was completed at the end of α-relaxation region. (3) At lower temperature (500 K), the system shows glassy characteristics during the overall relaxation process. In addition, the melting temperature, glass transition temperature and diffusion coefficients of supercooled liquid iron are also computed.

  19. Mineralogy of the clay fraction of alfisols in two slope curvatures: IV - spatial correlation with physical properties

    Directory of Open Access Journals (Sweden)

    Livia Arantes Camargo

    2013-04-01

    Full Text Available Although the influence of clay mineralogy on soil physical properties has been widely studied, spatial relationships between these features in Alfisols have rarely been examined. The purpose of this work was to relate the clay minerals and physical properties of an Alfisol of sandstone origin in two slope curvatures. The crystallographic properties such as mean crystallite size (MCS and width at half height (WHH of hematite, goethite, kaolinite and gibbsite; contents of hematite and goethite; aluminium substitution (AS and specific surface area (SSA of hematite and goethite; the goethite/(goethite+hematite and kaolinite/(kaolinite+gibbsite ratios; and the citrate/bicarbonate/dithionite extractable Fe (Fe d were correlated with the soil physical properties through Pearson correlation coefficients and cross-semivariograms. The correlations found between aluminium substitution in goethite and the soil physical properties suggest that the degree of crystallinity of this mineral influences soil properties used as soil quality indicators. Thus, goethite with a high aluminium substitution resulted in large aggregate sizes and a high porosity, and also in a low bulk density and soil penetration resistance. The presence of highly crystalline gibbsite resulted in a high density and micropore content, as well as in smaller aggregates. Interpretation of the cross-semivariogram and classification of landscape compartments in terms of the spatial dependence pattern for the relief-dependent physical and mineralogical properties of the soil proved an effective supplementary method for assessing Pearson correlations between the soil physical and mineralogical properties.

  20. Cluster structure in the correlation coefficient matrix can be characterized by abnormal eigenvalues

    Science.gov (United States)

    Nie, Chun-Xiao

    2018-02-01

    In a large number of previous studies, the researchers found that some of the eigenvalues of the financial correlation matrix were greater than the predicted values of the random matrix theory (RMT). Here, we call these eigenvalues as abnormal eigenvalues. In order to reveal the hidden meaning of these abnormal eigenvalues, we study the toy model with cluster structure and find that these eigenvalues are related to the cluster structure of the correlation coefficient matrix. In this paper, model-based experiments show that in most cases, the number of abnormal eigenvalues of the correlation matrix is equal to the number of clusters. In addition, empirical studies show that the sum of the abnormal eigenvalues is related to the clarity of the cluster structure and is negatively correlated with the correlation dimension.

  1. Effect of TMP variables upon structure and properties in ODS alloy HDA 8077 sheet. [ThermoMechanical Processing of Oxide Dispersion Strengthened nickel alloy

    Science.gov (United States)

    Rothman, M. F.; Tawancy, H. M.

    1980-01-01

    The effects of oxide content level and variations in thermomechanical processing upon the final structure and properties of HDA 8077 sheet have been systematically examined. It was found that creep strength and formability are substantially influenced by both oxide content and TMP schedule. Variations in creep properties obtained appear to correlate with observed microstructures.

  2. Diamond nanowires: fabrication, structure, properties, and applications.

    Science.gov (United States)

    Yu, Yuan; Wu, Liangzhuan; Zhi, Jinfang

    2014-12-22

    C(sp(3) )C-bonded diamond nanowires are wide band gap semiconductors that exhibit a combination of superior properties such as negative electron affinity, chemical inertness, high Young's modulus, the highest hardness, and room-temperature thermal conductivity. The creation of 1D diamond nanowires with their giant surface-to-volume ratio enhancements makes it possible to control and enhance the fundamental properties of diamond. Although theoretical comparisons with carbon nanotubes have shown that diamond nanowires are energetically and mechanically viable structures, reproducibly synthesizing the crystalline diamond nanowires has remained challenging. We present a comprehensive, up-to-date review of diamond nanowires, including a discussion of their synthesis along with their structures, properties, and applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Correlation Between Pyrolysis Atmosphere and Carbon Molecular Sieve Membrane Performance Properties

    KAUST Repository

    Kiyono, Mayumi; Koros, William J.; Williams, Paul J.

    2011-01-01

    Carbon molecular sieve (CMS) membranes have attractive separation performance properties, greatly exceeding an "upper bound" trade-off curve of polymeric membrane performance. CMS membranes are prepared by pyrolyzing polymers, well above their glass transition temperatures. Multiple factors, such as polymer precursor and pyrolysis protocol, are known to affect the separation performance. In this study, a correlation observed between pyrolysis atmosphere and CMS separation performance properties is discussed. Specifically, oxygen exposure during the pyrolysis process is the focus. The theory and details of the oxygen exposure and development of a new CMS preparation method using oxygen as a "dopant" will be described with a strong correlation observed with separation performance for CMS membranes prepared with various polymer precursors. In addition, study of possible mass transfer limitations on the oxygen "doping" process will be described to clarify the basis for the equilibrium-based interpretation of doping data. The method is also explored by changing the pyrolysis temperature. © 2011 Elsevier B.V.

  4. A comprehensive program to develop correlations for physical properties of kraft black liquor. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Fricke, A.L.; Zaman, A.A.

    1998-05-01

    The overall objective of the program was to develop correlations to predict physical properties within requirements of engineering precision from a knowledge of pulping conditions and of kraft black liquor composition, if possible. These correlations were to include those relating thermodynamic properties to pulping conditions and liquor composition. The basic premise upon which the research was based is the premise that black liquor behaves as a polymer solution. This premise has proven to be true, and has been used successfully in developing data reduction methods and in interpreting results. A three phase effort involving pulping, analysis of liquor composition, and measurement of liquor properties was conducted.

  5. Thin film epitaxy and structure property correlations for non-polar ZnO films

    International Nuclear Information System (INIS)

    Pant, P.; Budai, J.D.; Aggarwal, R.; Narayan, Roger J.; Narayan, J.

    2009-01-01

    Heteroepitaxial growth and strain relaxation were investigated in non-polar a-plane (1 1 -2 0)ZnO films grown on r-plane (1 0 -1 2)sapphire substrates in the temperature range 200-700 deg. C by pulsed laser deposition. The lattice misfit in the plane of the film for this orientation varied from -1.26% in [0 0 0 1] to -18.52% in the [-1 1 0 0] direction. The alignment of (1 1 -2 0)ZnO planes parallel to (1 0 -1 2)sapphire planes was confirmed by X-ray diffraction θ-2θ scans over the entire temperature range. X-ray φ-scans revealed the epitaxial relationship:[0 0 0 1]ZnO-parallel [-1 1 0 1]sap; [-1 1 0 0]ZnO-parallel [-1 -1 2 0]sap. Depending on the growth temperature, variations in the structural, optical and electrical properties were observed in the grown films. Room temperature photoluminescence for films grown at 700 deg. C shows a strong band-edge emission. The ratio of the band-edge emission to green band emission is 135:1, indicating reduced defects and excellent optical quality of the films. The resistivity data for the films grown at 700 deg. C shows semiconducting behavior with room temperature resistivity of 2.2 x 10 -3 Ω-cm.

  6. Towards bilirubin imprinted poly(methacrylic acid-co-ethylene glycol dimethylacrylate) for the specific binding of α-bilirubin

    International Nuclear Information System (INIS)

    Syu, M.-J.; Deng, J.-H.; Nian, Y.-M.

    2004-01-01

    With α-bilirubin as a molecular template, polymerization of methacrylic acid (MAA) was carried out with the aid of the initiator 2,2-azobisisobutyronitrile (AIBN) and the cross-linking agent ethylene glycol dimethylacrylate (EGDMA). Bulk polymerization was successfully carried out so that poly(methacrylic acid-co-ethylene glycol dimethylacrylate) (poly(MAA-EGDMA)) imprinted with α-bilirubin was first developed. UV irradiation polymerization and heated polymerization methods were compared. Effect of different ratios of monomer to EGDMA during the polymerization was also discussed. Proper solvent for better desorption of α-bilirubin from the imprinted poly(MAA-EGDMA) was investigated. In addition, SEM photos were provided for observing the differences between the surfaces of the imprinted poly(MAA-EGDMA) before and after extraction. The corresponding binding results of α-bilirubin imprinted poly(MAA-EGDMA) and non-imprinted poly(MAA-EGDMA) both after extraction were compared. How the pH values during extraction stage affected the binding capacities of the imprinted polymer as well as non-imprinted polymer were also discussed. Similar study and comparison were made for different binding pH values. Different compounds of similar molecular weight were used to show the specific binding of the imprinted polymer for bilirubin. The results further confirmed the successful binding as well as specificity of the imprinted poly(MAA-EGDMA) for α-bilirubin

  7. Theoretical study of the correlation between magnetism and the properties of defects in iron, chromium and their alloys

    International Nuclear Information System (INIS)

    Soulairol, R.

    2011-09-01

    This PhD thesis is devoted to the study of the correlation between the magnetism and the properties of defects in 3d metals, mainly iron- and chromium-based systems, which are used in many technological applications, such as the new-generation nuclear reactors. This work is based on two complementary approaches: the Density Functional Theory (DFT) and a Tight Binding model (TB). We begin this study by the properties of pure materials such as chromium and α-iron. For the first one, we observe that the presence of a spin density wave (SDW) induces an anisotropy in the formation of point defects as well as the migration of vacancies. For the second, the solution energy of various 3d impurities depends on two terms: a chemical contribution mainly linked to the difference between the number of d electrons of iron and solute, and a magnetic contribution that reveals to be predominant in Fe-Cr. In the following parts, we tackle the correlation between magnetism and extended defects. We show in particular that the existence of magnetic frustrations near Fe/Cr interfaces can lead to the creation of non collinear magnetic structures. It also influences the energetic stability of these interfaces. We have noticed, in agreement with experimental findings, the presence of SDW near Fe/Cr interfaces, which is able to decrease those magnetic frustrations at the interface. We have also studied the magnetic structure of iron or chromium clusters embedded in an Fe-Cr alloy. We have finally shown, in the last part of this work, how the TB approach was able to account for the energetic and magnetic properties of defects not only in pure iron or chromium, but also in Fe-Cr alloys. (author)

  8. Structural, thermal and ion transport properties of radiation grafted lithium conductive polymer electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Nasef, Mohamed Mahmoud [Business and Advanced Technology Centre (BATC), Universiti Teknologi Malaysia, Jalan Semarak, 54100 Kuala Lumpur (Malaysia)]. E-mail: mahmoudeithar@mailcity.com; Saidi, Hamdani [Business and Advanced Technology Centre (BATC), Universiti Teknologi Malaysia, Jalan Semarak, 54100 Kuala Lumpur (Malaysia)

    2006-10-10

    Structural, thermal and ion transport properties of lithium conductive polymer electrolytes prepared by radiation-induced grafting of styrene onto poly(vinylidene fluoride) (PVDF) films and subsequent activation with LiPH{sub 6}/EC/DEC liquid electrolyte were investigated in correlation with the content of the grafted polystyrene (Y%). The changes in the structure were studied using Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD) and differential scanning calorimetry (DSC). Thermal gravimetric analysis (TGA) was used to evaluate the thermal stability. The ionic conductivity was measured by means of ac impedance spectroscopy at various temperatures. The polymer electrolytes were found to undergo considerable structural and morphological changes that resulted in a noticeable increase in their ionic conductivity with the increase in Y% at various temperatures (25-65 deg. C). The ionic conductivity achieved a value of 1.61 x 10{sup -3} S cm{sup -1} when Y of the polymer electrolyte reached 50% and at 25 deg. C. The polymer electrolytes also showed a multi-step degradation behaviour and thermal stability up to 120 deg. C, which suits normal lithium battery operation temperature range. The overall results of this work suggest that the structural changes took place in PVDF matrix during the preparation of these polymer electrolytes have a strong impact on their various properties.

  9. Mutual associations among microstructural, physical and mechanical properties of human cancellous bone

    DEFF Research Database (Denmark)

    Ding, Ming; Odgaard, A; Danielsen, CC

    2002-01-01

    structure and mechanical properties. In this study, 160 cancellous bone specimens were produced from 40 normal human tibiae aged from 16 to 85 years at post-mortem. The specimens underwent micro-CT and the microstructural properties were calculated using unbiased three-dimensional methods. The specimens...... were tested to determine the mechanical properties and the physical/compositional properties were evaluated. The type of structure together with anisotropy correlated well with Young's modulus of human tibial cancellous bone. The plate-like structure reflected high mechanical stress and the rod......-like structure low mechanical stress. There was a strong correlation between the type of trabecular structure and the bone-volume fraction. The most effective microstructural properties for predicting the mechanical properties of cancellous bone seem to differ with age....

  10. Structure and properties of diamond and diamond-like films

    Energy Technology Data Exchange (ETDEWEB)

    Clausing, R.E. [Oak Ridge National Lab., TN (United States)

    1993-01-01

    This section is broken into four parts: (1) introduction, (2) natural IIa diamond, (3) importance of structure and composition, and (4) control of structure and properties. Conclusions of this discussion are that properties of chemical vapor deposited diamond films can compare favorably with natural diamond, that properties are anisotropic and are a strong function of structure and crystal perfection, that crystal perfection and morphology are functions of growth conditions and can be controlled, and that the manipulation of texture and thereby surface morphology and internal crystal perfection is an important step in optimizing chemically deposited diamond films for applications.

  11. Thermogravimetric study on the influence of structural, textural and chemical properties of biomass chars on CO2 gasification reactivity

    International Nuclear Information System (INIS)

    Bouraoui, Zeineb; Jeguirim, Mejdi; Guizani, Chamseddine; Limousy, Lionel; Dupont, Capucine; Gadiou, Roger

    2015-01-01

    The present investigation aims to examine the influence of textural, structural and chemical properties of biomass chars on the CO 2 gasification rate. Various lignocellulosic biomass chars were prepared under the same conditions. Different analytical techniques were used to determine the char properties such as Scanning Electronic Microscopy, nitrogen adsorption manometry, Raman spectroscopy and X Ray Fluorescence. Gasification tests were carried out in a thermobalance under 20% CO 2 in nitrogen at 800 °C. Significant differences of the total average reactivity were observed with a factor of 2 between the prepared chars. Moreover, different behaviors of gasification rate profiles versus conversion were obtained. This difference of behavior appeared to be correlated with the biomass char properties. Hence, up to 70% of conversion, the gasification rate was shown to depend on the char external surface and the potassium content. At higher conversion ratio, a satisfactory correlation between the Catalytic Index and the average gasification rate was identified. The results highlight the importance of knowing both textural and structural properties and mineral contents of biomass chars to predict fuel reactivity during CO 2 gasification processes. Such behavior prediction is highly important in the gasifiers design for char conversion. - Highlights: • CO 2 gasification reactivity of various lignocellulosic chars were examined. • Chars properties affect strongly samples gasification behavior. • Initial gasification rate is affected by external surface, K content and D3/G ratio. • Gasification rate behavior depends on the Alkali index at high conversion

  12. Correlation between Composition and Properties of Composite Material Based on Scrap Tires

    OpenAIRE

    Mālers, L; Plēsuma, R; Ločmele, L; Kalniņš, M

    2010-01-01

    Purpose of present work is to investigate mechanical and insulation properties of the composite material based on scrap tires and polyurethane-type binder in correlation with composition of composite material. The studies of material’s hardness must be considered as an express-method for estimation of the selected mechanical properties (E and ccompressive stress) of the composite material without direct experimental testing of given parameters. It was shown that composite material must be r...

  13. Structural Characteristics and Physical Properties of Tectonically Deformed Coals

    OpenAIRE

    Yiwen Ju; Zhifeng Yan; Xiaoshi Li; Quanlin Hou; Wenjing Zhang; Lizhi Fang; Liye Yu; Mingming Wei

    2012-01-01

    Different mechanisms of deformation could make different influence on inner structure and physical properties of tectonically deformed coal (TDC) reservoirs. This paper discusses the relationship between macromolecular structure and physical properties of the Huaibei-Huainan coal mine areas in southern North China. The macromolecular structure and pore characteristics are systematically investigated by using techniques such as X-ray diffraction (XRD), high-resolution transmission electron mic...

  14. The correlation between gelatin macroscale differences and nanoparticle properties: providing insight into biopolymer variability.

    Science.gov (United States)

    Stevenson, André T; Jankus, Danny J; Tarshis, Max A; Whittington, Abby R

    2018-05-21

    From therapeutic delivery to sustainable packaging, manipulation of biopolymers into nanostructures imparts biocompatibility to numerous materials with minimal environmental pollution during processing. While biopolymers are appealing natural based materials, the lack of nanoparticle (NP) physicochemical consistency has decreased their nanoscale translation into actual products. Insights regarding the macroscale and nanoscale property variation of gelatin, one of the most common biopolymers already utilized in its bulk form, are presented. Novel correlations between macroscale and nanoscale properties were made by characterizing similar gelatin rigidities obtained from different manufacturers. Samples with significant differences in clarity, indicating sample purity, obtained the largest deviations in NP diameter. Furthermore, a statistically significant positive correlation between macroscale molecular weight dispersity and NP diameter was determined. New theoretical calculations proposing the limited number of gelatin chains that can aggregate and subsequently get crosslinked for NP formation were presented as one possible reason to substantiate the correlation analysis. NP charge and crosslinking extent were also related to diameter. Lower gelatin sample molecular weight dispersities produced statistically smaller average diameters (<75 nm), and higher average electrostatic charges (∼30 mV) and crosslinking extents (∼95%), which were independent of gelatin rigidity, conclusions not shown in the literature. This study demonstrates that the molecular weight composition of the starting material is one significant factor affecting gelatin nanoscale properties and must be characterized prior to NP preparation. Identifying gelatin macroscale and nanoscale correlations offers a route toward greater physicochemical property control and reproducibility of new NP formulations for translation to industry.

  15. Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

    Science.gov (United States)

    Ibarra-Hernández, Wilfredo; Elsayed, Hannan; Romero, Aldo H.; Bautista-Hernández, Alejandro; Olguín, Daniel; Cantarero, Andrés

    2017-07-01

    There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, P 6 ¯m 2 as it becomes the lower energy configuration for other considered stackings. The structural, vibrational, and optical properties of this layered compound have been calculated using density functional theory. The structure is shown to be energetically, thermally, and elastically stable, which indicates its possible chemical synthesis. A correlation of the theoretical physical properties with respect to its parent compounds is extensively discussed. One of the most interesting properties is the low thermal conductivity, which indicates its potential use in thermolectric applications. Additionally, we discuss the possibility of using electronic gap engineering methods, which can help us to tune the optical emission in a variable range close to that used in the field of biological systems (NIR). Finally, the importance of considering properly van der Waals dispersion in layered materials has been emphasized as included in the exchange correlation functional. As for the presence of atoms with important spin-orbit coupling, relativistic corrections have been included.

  16. Influence of niobium substitution on structural and opto-electrical properties of BNKT piezoelectric ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Chauhan, Vidhi [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India); Ghosh, S.K., E-mail: saritghosh@gmail.com [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India); Hussain, Ali [School of Advanced Materials Engineering, Changwon National University, Gyeong-Nam, 641-773 (Korea, Republic of); Rout, S.K., E-mail: skrout@bitmesra.ac.in [Electroceramics Research Group, Department of Physics, Birla Institute of Technology, Mesra, Ranchi (India)

    2016-07-25

    Lead free niobium modified piezoelectric ceramics Bi{sub 0.5}Na{sub 0.25}K{sub 0.25}Nb{sub x}Ti{sub 1-x}O{sub 3} (BNKT) (x = 0.0, 0.015 and 0.025) compositions along with their structural and opto-electrical properties are investigated. At room temperature Rietveld refinement analysis on x-ray diffraction data revealed the evidence of tetragonal (P4mm) + cubic (Pm3m) mixed phases at 0.015Nb-BNKT composition and at higher niobium concentration it moves towards cubic phase. Presence of local disorder controls the Raman active vibrational modes along with excitation and emission spectra in these materials. The temperature dependence dielectric constant is investigated in the frequency range of 1 kHz–100 kHz. The broadening of dielectric peak and frequency dependence behavior indicated a relaxor property in these materials. Induced A-site vacancies and coexistence of tetragonal-pseudocubic phases lower the depolarization temperature (T{sub d}) with niobium concentration. The structural mix phases have been correlated with the piezoelectric coefficients and the composition x = 0.015 depicts the better piezoelectric properties amongst the studied compositions which is endorsed to the mixed symmetry of tetragonal and cubic phases. - Highlights: • Coexistence of polar and non-polar phases in Nb doped BNKT materials. • Structural instability and lattice disorder controls the opto-electrical properties. • Broadening and shifting of dielectric peaks highlighted the relaxor behavior. • High value of ferroelectric and piezoelectric coefficients at x = 0.015 composition.

  17. Correlations in hydrothermal properties of building insulation

    International Nuclear Information System (INIS)

    Antonyová, A

    2013-01-01

    The contribution comprises analysis that is based on scientific work as a part of participation on the international research project carried out at the University of Prešov in Prešov and Vienna University of Technology entitled 'Detection and Management of Risk Processes in Building Insulation' and numbered SRDA SK-AT-0008-10. Statistical approach with correlations among humidity, time and temperature values in the space between the wall and building insulation uses the set of data obtained during the measurement series as testing using a new technology with equipment that does not influence the environment properties in the space. Therefore such real mapping can bring a real picture of possible condensation as a risk process in the building envelope.

  18. Using nonlocal coherence to quantify quantum correlation

    OpenAIRE

    Pei, Pei; Wang, Wei; Li, Chong; Song, He-Shan

    2010-01-01

    We reexamine quantum correlation from the fundamental perspective of its consanguineous quantum property, the coherence. We emphasize the importance of specifying the tensor product structure of the total state space before discussing quantum correlation. A measure of quantum correlation for arbitrary dimension bipartite states using nonlocal coherence is proposed, and it can be easily generalized to the multipartite case. The quantification of non-entangled component within quantum correlati...

  19. High temperature structural and magnetic properties of cobalt nanorods

    Energy Technology Data Exchange (ETDEWEB)

    Ait Atmane, Kahina [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Zighem, Fatih [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Soumare, Yaghoub [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Ibrahim, Mona; Boubekri, Rym [Universite de Toulouse, LPCNO, INSA CNRS UMR 5215, 135 av. de Rangueil, 31077 Toulouse Cedex 4 (France); Maurer, Thomas [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Margueritat, Jeremie [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Piquemal, Jean-Yves, E-mail: jean-yves.piquemal@univ-paris-diderot.fr [Univ. Paris Diderot, Sorbonne Paris Cite, ITODYS, UMR CNRS 7086, 15 rue J.-A. de Baief, 75205 Paris Cedex 13 (France); Ott, Frederic; Chaboussant, Gregory [Laboratoire Leon Brillouin, CEA CNRS UMR 12, IRAMIS, CEA-Saclay, 91191 Gif sur Yvette (France); Schoenstein, Frederic; Jouini, Noureddine [LSPM, CNRS UPR 9001, Universite Paris XIII, Institut Galilee, 99 av. J.-B. Clement, 93430 Villetaneuse (France); Viau, Guillaume, E-mail: gviau@insa-toulouse.fr [Universite de Toulouse, LPCNO, INSA CNRS UMR 5215, 135 av. de Rangueil, 31077 Toulouse Cedex 4 (France)

    2013-01-15

    We present in this paper the structural and magnetic properties of high aspect ratio Co nanoparticles ({approx}10) at high temperatures (up to 623 K) using in-situ X ray diffraction (XRD) and SQUID characterizations. We show that the anisotropic shapes, the structural and texture properties are preserved up to 500 K. The coercivity can be modelled by {mu}{sub 0}H{sub C}=2(K{sub MC}+K{sub shape})/M{sub S} with K{sub MC} the magnetocrystalline anisotropy constant, K{sub shape} the shape anisotropy constant and M{sub S} the saturation magnetization. H{sub C} decreases linearly when the temperature is increased due to the loss of the Co magnetocrystalline anisotropy contribution. At 500 K, 50% of the room temperature coercivity is preserved corresponding to the shape anisotropy contribution only. We show that the coercivity drop is reversible in the range 300-500 K in good agreement with the absence of particle alteration. Above 525 K, the magnetic properties are irreversibly altered either by sintering or by oxidation. - Graphical abstract: We present in this paper the structural and magnetic properties of high aspect ratio Co nanorods ({approx}10) at high temperatures (up to 623 K) using in-situ X-ray diffraction and SQUID characterizations. We show that the anisotropic shapes, the structural and texture properties are preserved up to 500 K. Above 525 K, the magnetic properties are irreversibly altered either by sintering or by oxidation. Highlights: Black-Right-Pointing-Pointer Ferromagnetic Co nanorods are prepared using the polyol process. Black-Right-Pointing-Pointer The structural and texture properties of the Co nanorods are preserved up to 500 K. Black-Right-Pointing-Pointer The magnetic properties of the Co nanorods are irreversibly altered above 525 K.

  20. Correlation between structural, optical and electrical properties anf the suitability of phase change alloys

    Energy Technology Data Exchange (ETDEWEB)

    Woda, Michael; Steimer, Christoph; Wamwangi, Daniel; Wuttig, Matthias [I. Insitute of Physics (IA), RWTH Aachen University, 52056 Aachen (Germany)

    2007-07-01

    Phase change random access memory (PCRAM) is a very promising candidate to replace Flash memories employed in the non-volatile storage sector. In the active region of this emerging memory, a phase change material is found. This class of materials is already used in rewritable optical data storage. In both application areas the reversible switching between the amorphous and the crystalline state by short current or laser pulses, respectively is used to store data. A key question that has not yet been answered regards the optimum choice of materials for phase change recording. We present a material selection strategy which classifies carefully chosen alloys, being representative for a larger selection of phase change materials, regarding their suitability for non-volatile storage applications. XRD and XRR measurements reveal structural properties of the as-deposited, amorphous and the crystalline state, the corresponding local bond arrangements and the change of film density. Ellipsometry measurements determine the optical contrast of the samples while the temperature dependent resistivity is measured by four point probe experiments. Finally the electrical switching behaviour is tested in nanometer size test cells to validate the full functionality of the chosen materials.

  1. Influence of isothermal thermomechanical treatment on structure and properties of structural steels

    International Nuclear Information System (INIS)

    Smirnov, M.A.; Kaletin, A.Yu.; Schastlivthev, V.M.; Kaletina, Yu.V.

    1997-01-01

    A study is made into the structure and mechanical properties of steel 35KhGSA and 37KhN3A after isothermal hardening resulting in bainitic structure formation as well as after low-temperature thermomechanical treatment (LTTMT) combining the plastic deformation at the temperature of bainitic transformation and subsequent isothermal hardening. It is shown that LTTMT permits and essential enhancement of strength properties in steel 35KhGSA, high plasticity and impact strength being reserved. This is associated with bainitic structure refinement. In steel 37KhN3A the process of carbide formation takes place along with bainitic transformation, and LTTMT results in lesser strengthening. LTTMT is fount to not practically affect the tendency of structural steels to bainitic brittleness. This treatment promotes some shift of brittleness manifestation to lower temperatures

  2. A study of hierarchical structure on South China industrial electricity-consumption correlation

    Science.gov (United States)

    Yao, Can-Zhong; Lin, Ji-Nan; Liu, Xiao-Feng

    2016-02-01

    Based on industrial electricity-consumption data of five southern provinces of China from 2005 to 2013, we study the industrial correlation mechanism with MST (minimal spanning tree) and HT (hierarchical tree) models. First, we comparatively analyze the industrial electricity-consumption correlation structure in pre-crisis and after-crisis period using MST model and Bootstrap technique of statistical reliability test of links. Results exhibit that all industrial electricity-consumption trees of five southern provinces of China in pre-crisis and after-crisis time are in formation of chain, and the "center-periphery structure" of those chain-like trees is consistent with industrial specialization in classical industrial chain theory. Additionally, the industrial structure of some provinces is reorganized and transferred in pre-crisis and after-crisis time. Further, the comparative analysis with hierarchical tree and Bootstrap technique demonstrates that as for both observations of GD and overall NF, the industrial electricity-consumption correlation is non-significant clustered in pre-crisis period, whereas it turns significant clustered in after-crisis time. Therefore we propose that in perspective of electricity-consumption, their industrial structures are directed to optimized organization and global correlation. Finally, the analysis of distance of HTs verifies that industrial reorganization and development may strengthen market integration, coordination and correlation of industrial production. Except GZ, other four provinces have a shorter distance of industrial electricity-consumption correlation in after-crisis period, revealing a better performance of regional specialization and integration.

  3. On the correlation structure of a Lévy-driven queue

    NARCIS (Netherlands)

    A. Es-Saghouani; M.R.H. Mandjes (Michel)

    2007-01-01

    textabstractIn this paper we consider a single-server queue with Lévy input, and in particular its workload process (Q(t)), for t > 0, with a focus on the correlation structure. With the correlation function defined as r(t) := Cov(Q(0),Q(t))/Var Q(0) (assuming that the workload process is in

  4. Meso-decorated self-healing gels: network structure and properties

    Science.gov (United States)

    Gong, Jin; Sawamura, Kensuke; Igarashi, Susumu; Furukawa, Hidemitsu

    2013-04-01

    Gels are a new material having three-dimensional network structures of macromolecules. They possess excellent properties as swellability, high permeability and biocompatibility, and have been applied in various fields of daily life, food, medicine, architecture, and chemistry. In this study, we tried to prepare new multi-functional and high-strength gels by using Meso-Decoration (Meso-Deco), one new method of structure design at intermediate mesoscale. High-performance rigid-rod aromatic polymorphic crystals, and the functional groups of thermoreversible Diels-Alder reaction were introduced into soft gels as crosslinkable pendent chains. The functionalization and strengthening of gels can be realized by meso-decorating the gels' structure using high-performance polymorphic crystals and thermoreversible pendent chains. New gels with good mechanical properties, novel optical properties and thermal properties are expected to be developed.

  5. Role of structure imperfection in the formation of the magnetotransport properties of rare-earth manganites with a perovskite structure

    Energy Technology Data Exchange (ETDEWEB)

    Pashchenko, A. V., E-mail: alpash@mail.ru; Pashchenko, V. P.; Prokopenko, V. K. [National Academy of Sciences of Ukraine, Galkin Donetsk Institute for Physics and Engineering (Ukraine); Turchenko, V. A. [Joint Institute for Nuclear Research (Russian Federation); Revenko, Yu. F.; Mazur, A. S.; Sycheva, V. Ya.; Liedienov, N. A. [National Academy of Sciences of Ukraine, Galkin Donetsk Institute for Physics and Engineering (Ukraine); Pitsyuga, V. G. [Donetsk National University (Ukraine); Levchenko, G. G. [National Academy of Sciences of Ukraine, Galkin Donetsk Institute for Physics and Engineering (Ukraine)

    2017-01-15

    The structure, the structure imperfection, and the magnetoresistance, magnetotransport, and microstructure properties of rare-earth perovskite La{sub 0.3}Ln{sub 0.3}Sr{sub 0.3}Mn{sub 1.1}O{sub 3–δ} manganites are studied by X-ray diffraction, thermogravimetry, electrical resistivity measurement, magnetic, {sup 55}Mn NMR, magnetoresistance measurement, and scanning electron microscopy. It is found that the structure imperfection increases, and the symmetry of a rhombohedrally distorted R3̅c perovskite structure changes into its pseudocubic type during isovalent substitution for Ln = La{sup 3+}, Pr{sup 3+}, Nd{sup 3+}, Sm{sup 3+}, or Eu{sup 3+} when the ionic radius of an A cation decreases. Defect molar formulas are determined for a real perovskite structure, which contains anion and cation vacancies. The decrease in the temperatures of the metal–semiconductor (T{sub ms}) and ferromagnet–paramagnet (T{sub C}) phase transitions and the increase in electrical resistivity ρ and activation energy E{sub a} with increasing serial number of Ln are caused by an increase in the concentration of vacancy point defects, which weaken the double exchange 3d{sup 4}(Mn{sup 3+})–2p{sup 6}(O{sup 2–})–3d{sup 3}(Mn{sup 4+})–V{sup (a)}–3d{sup 4}(Mn{sup 3+}). The crystal structure of the compositions with Ln = La contains nanostructured planar clusters, which induce an anomalous magnetic hysteresis at T = 77 K. Broad and asymmetric {sup 55}Mn NMR spectra support the high-frequency electronic double exchange Mn{sup 3+}(3d{sup 4}) ↔ O{sup 2–}(2p{sup 6}) ↔ Mn{sup 4+}(3d{sup 3}) and indicate a heterogeneous surrounding of manganese by other ions and vacancies. A correlation is revealed between the tunneling magnetoresistance effect and the crystallite size. A composition–structure imperfection–property experimental phase diagram is plotted. This diagram supports the conclusion about a strong influence of structure imperfection on the formation of the magnetic

  6. On the structural-optical correlations in radiation-modified chalcogenide glasses

    Energy Technology Data Exchange (ETDEWEB)

    Kavetskyy, T; Tsmots, V [Solid State Microelectronics Laboratory, Drohobych Ivan Franko State Pedagogical University, 24 I. Franko Str., Drohobych, 82100 (Ukraine); Kaban, I; Hoyer, W [Institute of Physics, Chemnitz University of Technology, 09107 Chemnitz (Germany); Shpotyuk, O, E-mail: kavetskyy@yahoo.com [Institute of Materials, Scientific Research Company &