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Sample records for biochemical properties electronic

  1. Biochemical and serological properties of Streptococcus uberis.

    Science.gov (United States)

    Lämmler, C

    1991-12-01

    The Strep-Zym identification system, a combination of 23 enzymatic tests, allowed a rapid biochemical characterization of Streptococcus uberis. The biochemical profiles of the S. uberis cultures clearly differed from those of S. agalactiae and S. dysgalactiae. Serological grouping of S. uberis revealed polysaccharide antigens of groups E, G, P and U. Some cultures of S. uberis demonstrated CAMP-like synergistic hemolytic activities on sheep blood agar and reacted specifically with the lectins of Helix pomatia and Dolichos biflorus. The occurrence of group polysaccharides, CAMP-like reactivities, and the lectin agglutination reactions were obviously not related to each other or to any of the biochemical properties. These reactions, possibly of importance as virulence factors, might serve as epidemiological markers.

  2. 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

  3. Electronic transport properties

    International Nuclear Information System (INIS)

    Young, W.H.

    1985-01-01

    The theory of the electron transport properties of liquid alkali metals is described. Conductivity coefficients, Boltzmann theory, Ziman theory, alkali form factors, Ziman theory and alkalis, Faber-Ziman alloy theory, Faber-Ziman theory and alkali-alkali methods, status of Ziman theory, and other transport properties, are all discussed. (UK)

  4. Biochemical Properties, In-Vitro Antimicrobial, and Free Radical ...

    African Journals Online (AJOL)

    ADOWIE PERE

    JASEM ISSN 1119-8362. All rights reserved. J. Appl. Sci. Environ. Manage. October 2017. Vol. 21 (6) 1197-1201. Full-text Available Online at www.ajol.info and www.bioline.org.br/ja. Biochemical Properties, In-Vitro Antimicrobial, and Free Radical Scavenging Activities of the Leaves of Annona muricata. 1. LAWAL, Z A; *. 2.

  5. Some biochemical properties of guaiacol peroxidases as modified ...

    African Journals Online (AJOL)

    Some biochemical properties of guaiacol peroxidases as modified by salt stress in leaves of salt-tolerant and salt-sensitive safflower ( Carthamus tinctorius L.cv.) ... The pH profile of GP activity in leaves extract of two cultivars in control and salt stressed plants showed different pattern of pH dependency with three maxima ...

  6. Diamond electronic properties and applications

    CERN Document Server

    Kania, Don R

    1995-01-01

    The use of diamond in electronic applications is not a new idea, but limitations in size and control of properties restricted the use of diamond to a few specialised applications. The vapour-phase synthesis of diamond, however, has facilitated serious interest in the development of diamond-based electronic devices. The process allows diamond films to be laid down over large areas. Both intrinsic and doped diamond films have a unique combination of extreme properties for high speed, high power and high temperature applications. The eleven chapters in Diamond: Electronic Properties and Applications, written by the world's foremost experts on the subject, give a complete characterisation of the material, in both intrinsic and doped forms, explain how to grow it for electronic applications, how to use the grown material, and a description of both passive and active devices in which it has been used with success. Diamond: Electronic Properties and Applications is a compendium of the available literature on the sub...

  7. Recommended Nordic paediatric reference intervals for 21 common biochemical properties

    DEFF Research Database (Denmark)

    Hilsted, Linda; Rustad, Pål; Aksglæde, Lise

    2013-01-01

    Abstract Paediatric reference intervals based on samples from healthy children are difficult to establish and consequently data are often from hospitalized children. Furthermore, biases may present in published data due to differences in the analytical methods employed. Blood samples from 1429...... healthy Danish children were collected for establishing reference intervals for 21 common biochemical properties (Alanine transaminase, Albumin, Alkaline phosphatase, Aspartate transaminase, Bilirubin, Calcium, Cholesterol, Creatinine, Creatine kinase, HDL-Cholesterol, Iron, Lactate dehydrogenase, LDL...... values of X for the properties and statistical calculations carried out as performed in the NORIP study. Thus commutable (regarding analytical method) reference intervals for 20 properties were established and for LDL-Cholesterol reference intervals were reported for the specific analytical method...

  8. Electronic properties of physisorbed helium

    Energy Technology Data Exchange (ETDEWEB)

    Kossler, Sarah

    2011-09-22

    This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

  9. Biochemical and Structural Properties of Mouse Kynurenine Aminotransferase III

    Energy Technology Data Exchange (ETDEWEB)

    Han, Q.; Robinson, H; Cai, T; Tagle, D; Li, J

    2009-01-01

    Kynurenine aminotransferase III (KAT III) has been considered to be involved in the production of mammalian brain kynurenic acid (KYNA), which plays an important role in protecting neurons from overstimulation by excitatory neurotransmitters. The enzyme was identified based on its high sequence identity with mammalian KAT I, but its activity toward kynurenine and its structural characteristics have not been established. In this study, the biochemical and structural properties of mouse KAT III (mKAT III) were determined. Specifically, mKAT III cDNA was amplified from a mouse brain cDNA library, and its recombinant protein was expressed in an insect cell protein expression system. We established that mKAT III is able to efficiently catalyze the transamination of kynurenine to KYNA and has optimum activity at relatively basic conditions of around pH 9.0 and at relatively high temperatures of 50 to 60C. In addition, mKAT III is active toward a number of other amino acids. Its activity toward kynurenine is significantly decreased in the presence of methionine, histidine, glutamine, leucine, cysteine, and 3-hydroxykynurenine. Through macromolecular crystallography, we determined the mKAT III crystal structure and its structures in complex with kynurenine and glutamine. Structural analysis revealed the overall architecture of mKAT III and its cofactor binding site and active center residues. This is the first report concerning the biochemical characteristics and crystal structures of KAT III enzymes and provides a basis toward understanding the overall physiological role of mammalian KAT III in vivo and insight into regulating the levels of endogenous KYNA through modulation of the enzyme in the mouse brain.

  10. Tyrosine aminotransferase: biochemical and structural properties and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Mehere, P.; Robinson, H.; Han, Q.; Lemkul, J. A.; Vavricka, C. J.; Bevan, D. R.; Li, J.

    2010-11-01

    Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.

  11. Tyrosine Aminotransferase: Biochemical and Structural Properties and Molecular Dynamics Simulations

    Energy Technology Data Exchange (ETDEWEB)

    P Mehere; Q Han; J Lemkul; C Vavricka; H Robinson; D Bevan; J Li

    2011-12-31

    Tyrosine aminotransferase (TAT) catalyzes the transamination of tyrosine and other aromatic amino acids. The enzyme is thought to play a role in tyrosinemia type II, hepatitis and hepatic carcinoma recovery. The objective of this study is to investigate its biochemical and structural characteristics and substrate specificity in order to provide insight regarding its involvement in these diseases. Mouse TAT (mTAT) was cloned from a mouse cDNA library, and its recombinant protein was produced using Escherichia coli cells and purified using various chromatographic techniques. The recombinant mTAT is able to catalyze the transamination of tyrosine using {alpha}-ketoglutaric acid as an amino group acceptor at neutral pH. The enzyme also can use glutamate and phenylalanine as amino group donors and p-hydroxy-phenylpyruvate, phenylpyruvate and alpha-ketocaproic acid as amino group acceptors. Through macromolecular crystallography we have determined the mTAT crystal structure at 2.9 {angstrom} resolution. The crystal structure revealed the interaction between the pyridoxal-5'-phosphate cofactor and the enzyme, as well as the formation of a disulphide bond. The detection of disulphide bond provides some rational explanation regarding previously observed TAT inactivation under oxidative conditions and reactivation of the inactive TAT in the presence of a reducing agent. Molecular dynamics simulations using the crystal structures of Trypanosoma cruzi TAT and human TAT provided further insight regarding the substrate-enzyme interactions and substrate specificity. The biochemical and structural properties of TAT and the binding of its cofactor and the substrate may help in elucidation of the mechanism of TAT inhibition and activation.

  12. Biochemical Properties of Human D-Amino Acid Oxidase

    Directory of Open Access Journals (Sweden)

    Giulia Murtas

    2017-12-01

    Full Text Available D-amino acid oxidase catalyzes the oxidative deamination of D-amino acids. In the brain, the NMDA receptor coagonist D-serine has been proposed as its physiological substrate. In order to shed light on the mechanisms regulating D-serine concentration at the cellular level, we biochemically characterized human DAAO (hDAAO in greater depth. In addition to clarify the physical-chemical properties of the enzyme, we demonstrated that divalent ions and nucleotides do not affect flavoenzyme function. Moreover, the definition of hDAAO substrate specificity demonstrated that D-cysteine is the best substrate, which made it possible to propose it as a putative physiological substrate in selected tissues. Indeed, the flavoenzyme shows a preference for hydrophobic amino acids, some of which are molecules relevant in neurotransmission, i.e., D-kynurenine, D-DOPA, and D-tryptophan. hDAAO shows a very low affinity for the flavin cofactor. The apoprotein form exists in solution in equilibrium between two alternative conformations: the one at higher affinity for FAD is favored in the presence of an active site ligand. This may represent a mechanism to finely modulate hDAAO activity by substrate/inhibitor presence. Taken together, the peculiar properties of hDAAO seem to have evolved in order to use this flavoenzyme in different tissues to meet different physiological needs related to D-amino acids.

  13. Optical and biochemical properties of a southwest Florida whiting event

    Science.gov (United States)

    Long, Jacqueline S.; Hu, Chuanmin; Robbins, Lisa L.; Byrne, Robert H.; Paul, John H.; Wolny, Jennifer L.

    2017-09-01

    ;Whiting; in oceanography is a term used to describe a sharply defined patch of water that contains high levels of suspended, fine-grained calcium carbonate (CaCO3). Whitings have been reported in many oceanic and lake environments, and recently have been reported in southwest Florida coastal waters. Here, field and laboratory measurements were used to study optical, biological, and chemical properties of whiting waters off southwest Florida. No significant difference was found in chlorophyll a concentrations between whiting and outside waters (non-whiting water), but average particle backscattering coefficients in whiting waters were double those in outside waters, and remote sensing reflectance in whiting waters was higher at all wavelengths (400-700 nm). While other potential causes cannot be completely ruled out, particle composition and biochemical differences between sampled whiting water, contiguous water, and outside water indicate a biologically precipitated mode of whiting formation. Taxonomic examination of marine phytoplankton samples collected during a whiting event revealed a community dominated by autotrophic picoplankton and a small (cells and autotrophic picoplankton cells. Although carbonate parameters differed from whiting and contiguous to outside water, more sampling is needed to determine if these results are statistically significant.

  14. Modeling Electronic Properties of Complex Oxides

    Science.gov (United States)

    Krishnaswamy, Karthik

    Complex oxides are a class of materials that have recently emerged as potential candidates for electronic applications owing to their interesting electronic properties. The goal of this dissertation is to develop a fundamental understanding of these electronic properties using a combination of first-principles approaches based on density functional theory (DFT), and Schrodinger-Poisson (SP) simulation (Abstract shortened by ProQuest.

  15. Comparison of biochemical and physiological properties of nigerian ...

    African Journals Online (AJOL)

    The objective of this study was to investigate the respective impacts of ripening stages and techniques of ripening on tomato fruit quality in order to recommend which of the conditions of ripening is better for optimum benefit of the tomatoes. The physiological and biochemical changes in tomato fruits of two varieties ...

  16. Investigation of chemical and biochemical properties of Maerua ...

    African Journals Online (AJOL)

    This paper reports some findings of chemical as well as biochemical studies of Maerua subcordata plant juice extract. The studies include: chemical composition of the juice such as mineral contents, protein and polysaccharide contents. These tests were carried out both in the juice extracts and in the “flocs”. The latter ...

  17. Fuzzy clustering of physicochemical and biochemical properties of amino acids.

    Science.gov (United States)

    Saha, Indrajit; Maulik, Ujjwal; Bandyopadhyay, Sanghamitra; Plewczynski, Dariusz

    2012-08-01

    In this article, we categorize presently available experimental and theoretical knowledge of various physicochemical and biochemical features of amino acids, as collected in the AAindex database of known 544 amino acid (AA) indices. Previously reported 402 indices were categorized into six groups using hierarchical clustering technique and 142 were left unclustered. However, due to the increasing diversity of the database these indices are overlapping, therefore crisp clustering method may not provide optimal results. Moreover, in various large-scale bioinformatics analyses of whole proteomes, the proper selection of amino acid indices representing their biological significance is crucial for efficient and error-prone encoding of the short functional sequence motifs. In most cases, researchers perform exhaustive manual selection of the most informative indices. These two facts motivated us to analyse the widely used AA indices. The main goal of this article is twofold. First, we present a novel method of partitioning the bioinformatics data using consensus fuzzy clustering, where the recently proposed fuzzy clustering techniques are exploited. Second, we prepare three high quality subsets of all available indices. Superiority of the consensus fuzzy clustering method is demonstrated quantitatively, visually and statistically by comparing it with the previously proposed hierarchical clustered results. The processed AAindex1 database, supplementary material and the software are available at http://sysbio.icm.edu.pl/aaindex/ .

  18. Biochemical and functional properties of lactic acid bacteria isolated ...

    African Journals Online (AJOL)

    Objective: Fermentation is an important step in the post-harvest processing of cocoa beans. The quality of beans and chocolate depends strongly on the type and characteristics of microbial strains involved in the fermentation. This study investigates some functional properties of lactic acid bacteria (LAB), involved in Côte ...

  19. Biochemical properties and microbial analysis of honey from North ...

    African Journals Online (AJOL)

    In the present study, physicochemical properties (pH, ash, commercial glucose, starch, reducing sugars and moisture) and microbial (yeast and enterobacterial) contaminations of 263 honey samples from North-western regions of Iran were evaluated in a 2 year period in different seasons of 2010 and 2011. Levels of ...

  20. Electronic structure and magnetic properties of actinides

    International Nuclear Information System (INIS)

    Fournier, J.-M.

    1975-01-01

    The study of the actinide series shows the change between transition metal behavior and lanthanide behavior, between constant weak paramagnetism for thorium and strong Curie-Weiss paramagnetism for curium. Curium is shown to be the first metal of the actinide series to be magnetically ordered, its Neel temperature being 52K. The magnetic properties of the actinides depending on all the peripheral electrons, their electronic structure was studied and an attempt was made to determine it by means of a phenomenological model. Attempts were also made to interrelate the different physical properties which depend on the outer electronic structure [fr

  1. The composition, biochemical properties and toxicity of snake venoms

    Directory of Open Access Journals (Sweden)

    Ireneusz Całkosiński

    2010-05-01

    Full Text Available 2.5 million cases of snake bites are noticed in the world every year (within 100,000 is mortal. These bites occur frequently in Asia and Africa. Some reports proved the toxicity and composition changes of well-known venoms from the same snake species according to the climatic zone. Snake venom is a natural source of many biologically active substances, including those with potential therapeutic properties. These substances contain peptides, proteins, and enzymes which are divided into five subfamilies: three-finger toxins, serine protease inhibitors of the Kunitz type, phospholipases A2, serine proteases, and metalloproteases. All snake venoms are grouped depending on their mode of action. They usually cause neurotransmission disorders, cardiotoxic action, hemostasis disorders, and have central nervous system and necrotic activity.

  2. Electron relaxation properties of Ar magnetron plasmas

    Science.gov (United States)

    Xinjing, CAI; Xinxin, WANG; Xiaobing, ZOU

    2018-03-01

    An understanding of electron relaxation properties in plasmas is of importance in the application of magnetrons. An improved multi-term approximation of the Boltzmann equation is employed to study electron transport and relaxation properties in plasmas. Elastic, inelastic and nonconservative collisions between electrons and neutral particles are considered. The expressions for the transport coefficients are obtained using the expansion coefficients and the collision operator term. Numerical solutions of the matrix equations for the expansion coefficients are also investigated. Benchmark calculations of the Reid model are presented to demonstrate the accuracy of the improved multi-term approximation. It is shown that the two-term approximation is generally not accurate enough and the magnetic fields can reduce the anisotropy of the velocity distribution function. The electron relaxation properties of Ar plasmas in magnetrons for various magnetic fields are studied. It is demonstrated that the energy parameters change more slowly than the momentum parameters.

  3. Resonance electron attachment to plant hormones and its likely connection with biochemical processes

    Energy Technology Data Exchange (ETDEWEB)

    Pshenichnyuk, Stanislav A., E-mail: sapsh@anrb.ru [Institute of Molecule and Crystal Physics, Ufa Research Centre, Russian Academy of Sciences, Prospekt Oktyabrya 151, 450075 Ufa (Russian Federation); Modelli, Alberto [Dipartimento di Chimica “G. Ciamician”, Università di Bologna, via Selmi 2, 40126 Bologna, Italy and Centro Interdipartimentale di Ricerca in Scienze Ambientali, via S. Alberto 163, 48123 Ravenna (Italy)

    2014-01-21

    Gas-phase formation of temporary negative ion states via resonance attachment of low-energy (0–6 eV) electrons into vacant molecular orbitals of salicylic acid (I) and its derivatives 3-hydroxy- (II) and 4-hydroxybenzoic acid (III), 5-cloro salicylic acid (IV) and methyl salicylate (V) was investigated for the first time by electron transmission spectroscopy. The description of their empty-level structures was supported by density functional theory and Hartree-Fock calculations, using empirically calibrated linear equations to scale the calculated virtual orbital energies. Dissociative electron attachment spectroscopy (DEAS) was used to measure the fragment anion yields generated through dissociative decay channels of the parent molecular anions of compounds I–V, detected with a mass filter as a function of the incident electron energy in the 0–14 eV energy range. The most intense negative fragment produced by DEA to isomers I–III is the dehydrogenated molecular anion [M–H]{sup −}, mainly formed at incident electron energies around 1 eV. The vertical and adiabatic electron affinities were evaluated at the B3LYP/6-31+G(d) level as the anion/neutral total energy difference. The same theoretical method was also used for evaluation of the thermodynamic energy thresholds for production of the negative fragments observed in the DEA spectra. The gas-phase DEAS data can provide support for biochemical reaction mechanisms in vivo.

  4. Resonance electron attachment to plant hormones and its likely connection with biochemical processes

    International Nuclear Information System (INIS)

    Pshenichnyuk, Stanislav A.; Modelli, Alberto

    2014-01-01

    Gas-phase formation of temporary negative ion states via resonance attachment of low-energy (0–6 eV) electrons into vacant molecular orbitals of salicylic acid (I) and its derivatives 3-hydroxy- (II) and 4-hydroxybenzoic acid (III), 5-cloro salicylic acid (IV) and methyl salicylate (V) was investigated for the first time by electron transmission spectroscopy. The description of their empty-level structures was supported by density functional theory and Hartree-Fock calculations, using empirically calibrated linear equations to scale the calculated virtual orbital energies. Dissociative electron attachment spectroscopy (DEAS) was used to measure the fragment anion yields generated through dissociative decay channels of the parent molecular anions of compounds I–V, detected with a mass filter as a function of the incident electron energy in the 0–14 eV energy range. The most intense negative fragment produced by DEA to isomers I–III is the dehydrogenated molecular anion [M–H] − , mainly formed at incident electron energies around 1 eV. The vertical and adiabatic electron affinities were evaluated at the B3LYP/6-31+G(d) level as the anion/neutral total energy difference. The same theoretical method was also used for evaluation of the thermodynamic energy thresholds for production of the negative fragments observed in the DEA spectra. The gas-phase DEAS data can provide support for biochemical reaction mechanisms in vivo

  5. Resonance electron attachment to plant hormones and its likely connection with biochemical processes

    Science.gov (United States)

    Pshenichnyuk, Stanislav A.; Modelli, Alberto

    2014-01-01

    Gas-phase formation of temporary negative ion states via resonance attachment of low-energy (0-6 eV) electrons into vacant molecular orbitals of salicylic acid (I) and its derivatives 3-hydroxy- (II) and 4-hydroxybenzoic acid (III), 5-cloro salicylic acid (IV) and methyl salicylate (V) was investigated for the first time by electron transmission spectroscopy. The description of their empty-level structures was supported by density functional theory and Hartree-Fock calculations, using empirically calibrated linear equations to scale the calculated virtual orbital energies. Dissociative electron attachment spectroscopy (DEAS) was used to measure the fragment anion yields generated through dissociative decay channels of the parent molecular anions of compounds I-V, detected with a mass filter as a function of the incident electron energy in the 0-14 eV energy range. The most intense negative fragment produced by DEA to isomers I-III is the dehydrogenated molecular anion [M-H]-, mainly formed at incident electron energies around 1 eV. The vertical and adiabatic electron affinities were evaluated at the B3LYP/6-31+G(d) level as the anion/neutral total energy difference. The same theoretical method was also used for evaluation of the thermodynamic energy thresholds for production of the negative fragments observed in the DEA spectra. The gas-phase DEAS data can provide support for biochemical reaction mechanisms in vivo.

  6. Effect of ionizing radiation on biochemical and physical properties of human menisci (preliminary data)

    International Nuclear Information System (INIS)

    Uhrynowska-Tyszkiewicz, I.; Kaminski, A.

    2008-01-01

    Full text: The menisci, composed mostly of water (-70%) and collagen (-20%, predominantly type I), are integral structural components of human knee, aiding in shock absorption, joint stability, lubrication, and nutrition. Total or partial meniscectomies are associated with altered load bearing across the knee, frequently resulting in degenerative osteoarthritis. Therefore meniscal replacement has been advocated in case of extensive meniscus damage or after its removal. Among different natural and artificial materials, the use of meniscal allografts is the most promising method. However, the application of non-sterilised menisci is connected with the risk of infection disease transmission. The aim of the initial part of our study was to assess the effect of ionising radiation on biochemical properties of human menisci preserved with various methods and then irradiated with a dose 35 kGy. Twenty eight menisci from cadaveric donors were procured using standard operating procedures and then divided into the following groups: 1) fresh menisci irradiated at -70 degree C; 2) fresh menisci irradiated at room temperature (RT); 3) lyophilised menisci irradiated at -70 degree C; 4) lyophilised menisci irradiated at RT. Samples from each experimental group were irradiated with a dose of 35 kGy with 10 MeV electron accelerator. Non-irradiated menisci served as controls. Meniscal allografts were pulverised in the liquid nitrogen mill and quantitatively extracted to measure neutral soluble collagen (NSC) and acid soluble collagen (ASC) by colorimetric assay of hydroxyproline, released under extraction from tissue samples. The amount of released hydroxyproline reflects the level of collagen degradation caused by ionising radiation. As in our previous studies concerning other connective tissue allografts (bones, tendons), collagen fragmentation in menisci was also affected by preservation and sterilisation conditions. The choice of proper conditions allows one to diminish the

  7. Electronic Properties of Carbon Nanotubes and Junctions

    Science.gov (United States)

    Anantram, M. P.; Han, Jie; Yang, Liu; Govindan, T. R.; Jaffe, R.; Saini, Subhash (Technical Monitor)

    1998-01-01

    Metallic and semiconducting Single Wall Carbon Nanotubes (CNT) have recently been characterized using scanning tunneling microscopy (STM) and the manipulation of individual CNT has been demonstrated. These developments make the prospect of using CNT as molecular wires and possibly as electronic devices an even more interesting one. We have been modeling various electronic properties such as the density of states and the transmission coefficient of CNT wires and junctions. These studies involve first calculating the stability of junctions using molecular dynamics simulations and then calculating the electronic properties using a pi-electron tight binding Hamiltonian. We have developed the expertise to calculate the electronic properties of both finite-sized CNT and CNT systems with semi-infinite boundary conditions. In this poster, we will present an overview of some of our results. The electronic application of CNT that is most promising at this time is their use as molecular wires. The conductance can however be greatly reduced because of reflection due to defects and contacts. We have modeled the transmission through CNT in the presence of two types of defects: weak uniform disorder and strong isolated scatterers. We find that the conductance is affected in significantly different manners due to these defects Junctions of CNT have also been imaged using STM. This makes it essential to derive rules for the formation of junctions between tubes of different chirality, study their relative energies and electronic properties. We have generalized the rules for connecting two different CNT and have calculated the transmission and density of states through CNT junctions. Metallic and semiconducting CNT can be joined to form a stable junction and their current versus voltage characteristics are asymmetric. CNT are deformed by the application of external forces including interactions with a substrate or other CNT. In many experiments, these deformation are expected to

  8. Engineering interpenetrating network hydrogels as biomimetic cell niche with independently tunable biochemical and mechanical properties.

    Science.gov (United States)

    Tong, Xinming; Yang, Fan

    2014-02-01

    Hydrogels have been widely used as artificial cell niche to mimic extracellular matrix with tunable properties. However, changing biochemical cues in hydrogels developed-to-date would often induce simultaneous changes in mechanical properties, which do not support mechanistic studies on stem cell-niche interactions. Here we report the development of a PEG-based interpenetrating network (IPN), which is composed of two polymer networks that can independently and simultaneously crosslink to form hydrogels in a cell-friendly manner. The resulting IPN hydrogel allows independently tunable biochemical and mechanical properties, as well as stable and more homogeneous presentation of biochemical ligands in 3D than currently available methods. We demonstrate the potential of our IPN platform for elucidating stem cell-niche interactions by modulating osteogenic differentiation of human adipose-derived stem cells. The versatility of such IPN hydrogels is further demonstrated using three distinct and widely used polymers to form the mechanical network while keeping the biochemical network constant. Copyright © 2013 Elsevier Ltd. All rights reserved.

  9. Magnetic properties of confined electron gas

    International Nuclear Information System (INIS)

    Felicio, J.R.D. de.

    1977-04-01

    The effects of confinement by a two or three-dimensional harmonic potential on the magnetic properties of a free electron gas are investigated using the grand-canonical ensemble framework. At high temperatures an extension of Darwin's, Felderhof and Raval's works is made taking into account spin effects at low temperature. A comprehensive description of the magnetic properties of a free electron gas is given. The system is regarded as finite, but the boundary condition psi=0 is not introduced. The limits of weak and strong confinement are also analysed [pt

  10. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    Electronic properties of magnetically doped nanotubes. KEIVAN ESFARJANI*, Z CHEN† and Y KAWAZOE†. Sharif Institute of Technology, and Institute for Physics and Mathematics, Tehran, Iran. †Institute for Materials Research, Tohoku University, Sendai, Japan. Abstract. Effect of doping of carbon nanotubes by magnetic ...

  11. Shrinking properties of electron irradiated polyethylene film

    International Nuclear Information System (INIS)

    Pino, Eddy Segura; Lima, Wanderley de; Silva, Leonardo G. de Andrade; Rzyski, Barbara Maria

    1997-01-01

    This paper describes the evaluation of shrinkable properties of a commercial polyethylene film irradiated with accelerated electrons. The shrinking ratio, elongation ratio and the shrinking effect value were used to compare the shrinkable performance of the film at different irradiation absorbed doses. The cross-linking density evolution was determined by gel fraction determination. (author)

  12. Electronic and optical properties of lead iodide

    DEFF Research Database (Denmark)

    Ahuja, R.; Arwin, H.; Ferreira da Silva, A.

    2002-01-01

    The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising...

  13. Biochemical and cellular properties of Gluconacetobacter xylinus cultures exposed to different modes of rotating magnetic field

    Directory of Open Access Journals (Sweden)

    Fijałkowski Karol

    2017-06-01

    Full Text Available The aim of the present study was to evaluate the impact of a rotating magnetic field (RMF on cellular and biochemical properties of Gluconacetobacter xylinus during the process of cellulose synthesis by these bacteria. The application of the RMF during bacterial cellulose (BC production intensified the biochemical processes in G. xylinus as compared to the RMF-unexposed cultures. Moreover, the RMF had a positive impact on the growth of cellulose-producing bacteria. Furthermore, the application of RMF did not increase the number of mutants unable to produce cellulose. In terms of BC production efficacy, the most favorable properties were found in the setting where RMF generator was switched off for the first 72 h of cultivation and switched on for the further 72 h. The results obtained can be used in subsequent studies concerning the optimization of BC production using different types of magnetic fields including RMF, especially.

  14. Red Blood Cell Susceptibility to Pneumolysin: CORRELATION WITH MEMBRANE BIOCHEMICAL AND PHYSICAL PROPERTIES.

    Science.gov (United States)

    Bokori-Brown, Monika; Petrov, Peter G; Khafaji, Mawya A; Mughal, Muhammad K; Naylor, Claire E; Shore, Angela C; Gooding, Kim M; Casanova, Francesco; Mitchell, Tim J; Titball, Richard W; Winlove, C Peter

    2016-05-06

    This study investigated the effect of the biochemical and biophysical properties of the plasma membrane as well as membrane morphology on the susceptibility of human red blood cells to the cholesterol-dependent cytolysin pneumolysin, a key virulence factor of Streptococcus pneumoniae, using single cell studies. We show a correlation between the physical properties of the membrane (bending rigidity and surface and dipole electrostatic potentials) and the susceptibility of red blood cells to pneumolysin-induced hemolysis. We demonstrate that biochemical modifications of the membrane induced by oxidative stress, lipid scrambling, and artificial cell aging modulate the cell response to the toxin. We provide evidence that the diversity of response to pneumolysin in diabetic red blood cells correlates with levels of glycated hemoglobin and that the mechanical properties of the red blood cell plasma membrane are altered in diabetes. Finally, we show that diabetic red blood cells are more resistant to pneumolysin and the related toxin perfringolysin O relative to healthy red blood cells. Taken together, these studies indicate that the diversity of cell response to pneumolysin within a population of human red blood cells is influenced by the biophysical and biochemical status of the plasma membrane and the chemical and/or oxidative stress pre-history of the cell. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

  15. Electronic properties of graphene antidot lattices

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Pedersen, Jesper Goor; Flindt, C.

    2009-01-01

    Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal...... into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full...

  16. Oxides Surfaces and Novel Electronic Properties

    Science.gov (United States)

    Koirala, Pratik

    The scope of this thesis extends to the study of surface structures and electronic properties in a number of complex oxides. The c(6x2) surface reconstruction on SrTiO3 (001) was solved using a combination of plan view transmission electron microscopy imaging, atomic resolution secondary electron imaging, and density functional theory calculations. This work provided fundamental insights on the effects of dielectric screening in secondary electron generation. A thorough analysis on the limitation and functionality of transmission plan view imaging showed that the kinematical approximations used in the separation of top and bottom surfaces is only valid in thin samples (˜5 nm or less for SrTiO3). The presence of an inversion center in the surface structure also made separation of the top and bottom surfaces more robust. Surface studies of two other oxides, KTaO3 and NdGaO3, provided understanding on the mechanism of surface heterogeneity and segregation. In the case of KTaO3, selective ion sputtering and the loss of K resulted in large stoichiometric variations at the surface. Annealing of such samples led to the formation of a potassium deficient tetragonal phase (K 6Ta10.8O30) on the surface. A similar phenomenon was also observed in NdGaO3. Exploratory surface studies of the rare earth scandates (ReScO3 , Re = Gd, Tb, Dy) led to the observation of large flexoelectric bending inside an electron microscope. Thin rods of these scandates bent by up to 90 degree under a focused electron beam; the bending was fully reversible. Ex-situ measurements of flexoelectric coe cient performed by an- other graduate student, Christopher Mizzi, confirmed that the scandates have a large flexocoupling voltage (˜42 V). Electronic structure of the lanthanide scandates was studied using temperature depen- dent X-ray photoelectron spectroscopy and hybrid density functional theory calculations. The amount of charging under X-ray illumination was greatly reduced with increasing

  17. Electronic and transport properties of kinked graphene

    DEFF Research Database (Denmark)

    Rasmussen, Jesper Toft; Gunst, Tue; Bøggild, Peter

    2013-01-01

    for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines......Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction......, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates...

  18. European spruce bark beetle (Ips typographus, L.) green attack affects foliar reflectance and biochemical properties

    Science.gov (United States)

    Abdullah, Haidi; Darvishzadeh, Roshanak; Skidmore, Andrew K.; Groen, Thomas A.; Heurich, Marco

    2018-02-01

    The European spruce bark beetle Ips typographus, L. (hereafter bark beetle), causes major economic loss to the forest industry in Europe, especially in Norway Spruce (Picea abies). To minimise economic loss and preclude a mass outbreak, early detection of bark beetle infestation (so-called ;green attack; stage - a period at which trees are yet to show visual signs of infestation stress) is, therefore, a crucial step in the management of Norway spruce stands. It is expected that a bark beetle infestation at the green attack stage affects a tree's physiological and chemical status. However, the concurrent effect on key foliar biochemical such as foliar nitrogen and chlorophyll as well as spectral responses are not well documented in the literature. Therefore, in this study, the early detection of bark beetle green attacks is investigated by examining foliar biochemical and spectral properties (400-2000 nm). We also assessed whether bark beetle infestation affects the estimation accuracy of foliar biochemicals. An extensive field survey was conducted in the Bavarian Forest National Park (BFNP), Germany, in the early summer of 2015 to collect leaf samples from 120 healthy and green attacked trees. The spectra of the leaf samples were measured using an ASD FieldSpec3 equipped with an integrating sphere. Significant differences (p < 0.05) between healthy and infested needle samples were found in the mean reflectance spectra, with the most pronounced differences being observed in the NIR and SWIR regions between 730 and 1370 nm. Furthermore, significant differences (p < 0.05) were found in the biochemical compositions (chlorophyll and nitrogen concentration) of healthy versus green attacked samples. Our results further demonstrate that the estimation accuracy of foliar chlorophyll and nitrogen concentrations, utilising partial least square regression model, was lower for the infested compared to the healthy trees. We show that early stage of infestation reduces not only

  19. Variation in cultural, morphological, biochemical properties and infectivity of Australian isolates of Dermatophilus congolensis.

    Science.gov (United States)

    Ellis, T M; Masters, A M; Sutherland, S S; Carson, J M; Gregory, A R

    1993-12-01

    Recent vaccination studies with Dermatophilus congolensis showed that variation of challenge strains had a considerable influence on protection afforded by the vaccines. In this study cultural, morphological and biochemical properties of 30 D. congolensis isolates from throughout Australian were investigated. The infective dose required to produce lesions of equivalent severity by these isolates for sheep, rabbits and guinea pigs was also examined and the isolates were grouped into four clusters of similar infectivity ranking. Analysis of the relationship between cultural, morphological and biochemical characteristics and infectivity rankings of clusters was undertaken to determine if certain properties were linked to infectivity. Considerable variability was found in haemolytic activity on blood agar, mucoid nature of colonies, motility, flagella density and polarity, capsule width, restriction enzyme profiles of bacterial DNA, protein electropherotype, carbohydrate content, and enzymic activity against proteins, maltose, chondroitin-4-sulphate, phospholipids and lipids. Of these properties haemolytic activity and enzyme activity against casein, chondroitin-4-sulphate and lipids showed some link with infectivity ranking for these isolates.

  20. Fabrication and Electronic Properties of CZTSe

    Energy Technology Data Exchange (ETDEWEB)

    Bishop, Douglas M.; McCandless, Brian E.; Haight, Richard; Mitzi, David B.; Birkmire, Robert W.

    2014-06-09

    To solve the open circuit voltage limitation in Cu2ZnSn(SSe)4 further understanding of defects and the fundamental properties of the bulk material are needed. Although there are a number of literature reports of single crystals, the vast majority are made with a flux agent such as iodine which could potentially act as a dopant or affect defect properties in the material. In this report 2-5 mm single crystals of CZTSe of different compositions were achieved by solid state reaction of elements in a sealed ampoule below the melt temperature without a flux agent. The bulk composition of single crystals are compared to electronic and opto-electronic properties from Hall and photoluminescence (PL) measurements. Intergrain measurements showed record hole mobilities for pure CZTSe in excess of 100 cm2/Vs. PL intensity and uniformity were improved by removing inhomogeneities and surface phases through crystal polishing, followed by Br-methanol etching to remove polishing damage. Despite processing conditions more favorable to equilibrium crystal conditions, a broad PL peak is observed with significant luminescence below the band-gap similar to literature reports of band-tailing. A more detailed publication of results and further experiments will be reported in an upcoming Journal of Photovoltaics.

  1. Electronic and transport properties of kinked graphene

    Directory of Open Access Journals (Sweden)

    Jesper Toft Rasmussen

    2013-02-01

    Full Text Available Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT, we investigate the reaction barrier reduction for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15% for realistic radii of curvature (≈20 Å and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates into a transport gap for electronic transport across the kink lines. We finally consider pseudo-ribbon-based heterostructures and propose that such structures present a novel approach for band gap engineering in nanostructured graphene.

  2. Electronic properties of graphene antidot lattices

    International Nuclear Information System (INIS)

    Fuerst, J A; Brandbyge, M; Jauho, A-P; Pedersen, J G; Mortensen, N A; Flindt, C; Pedersen, T G

    2009-01-01

    Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full tight-binding calculations and density functional theory (DFT) are necessary for more reliable predictions of the band structure. We compare the three computational approaches and investigate the role of hydrogen passivation within our DFT scheme.

  3. Electronic transport properties of (fluorinated) metal phthalocyanine

    KAUST Repository

    Fadlallah, M M

    2015-12-21

    The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

  4. Structural and electronic properties of thallium compounds

    Science.gov (United States)

    Paliwal, Neetu; Srivastava, Vipul

    2016-05-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  5. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  6. Microbiological, biochemical and organoleptic properties of fermented-probiotic drink produced from camel milk

    Science.gov (United States)

    Saljooghi, Saideh; Mansouri-Najand, Ladan; Ebrahimnejad, Hadi; Doostan, Farideh; Askari, Nasrin

    2017-01-01

    The microbiological and biochemical changes occurred during the fermentation of camel milk inoculated by three selected bacterial starter, were investigated as well as the sensory evaluation of the product. Milk samples were collected from camel herds of southeastern of Iran. Chr. Hansen ABT-10 starter including Lactobacillus acidophillus, Biphidobacterum biphidum and Sterptococcus thermophilus in ratio of 0.50 g per 100 mL of camel milk was added. This fermented product was examined at the 0, 3rd, 6th and 9th days for microbiological, biochemical and sensory evaluations. The results showed the number of starter bacteria was maintained at least 106 CFU mL-1 during nine test days. It was shown that it could be used as fermented-probiotic drink. The product did not show any microbial contamination. The acidity and protein amount of produced drink showed a significant (p < 0.05) increase in different test days. Fat, solids-not-fat and ash amount of the product showed significant differences at the ninths’ test day compared to the zero test day (p < 0.05). Organoleptic properties of product including flavor, color, odor, consistency, mouth feel and overall acceptance were significantly improved (p < 0.05). Therefore, the produced fermented–probiotic drink, in addition to keep maintenance and increased nutritional quantity value, was accepted by consumers in terms of organoleptic properties and it could be used as a healthy and functional drink. PMID:29326790

  7. THE SIDE-EFFECT OF ORGANIC INSECTICIDE SPINOSAD ON BIOCHEMICAL AND MICROBIOLOGICAL PROPERTIES OF CLAY SOIL

    Directory of Open Access Journals (Sweden)

    Arkadiusz Telesiński

    2015-09-01

    Full Text Available The aim of the study was to determine the effect of spinosad on soil biochemical and microbiological properties. The experiment was carried out on sandy loam with Corg content 10.91 g·kg-l. Spinosad, as Spintor 240 SC was added into soil in dosages: a recommended field dosage, and fivefold, tenfold, and twenty-fivefold higher dosages. The amount of spinosad introduced into soil was between 12.55 and 313.75 g·kg-l. Moreover, soil samples without spinosad supplement were prepared as a reference. Respective Spintor 240 SC doses were converted into 1 kg soil, taking into account 10 cm depth. After application of insecticide water emulsions, soil moisture was brought to 60% maximum holding water capacity. The soil was thoroughly mixed and stored in tightly-closed polyethylene bags at 20 °C for a period 4 weeks. During the experiment dissipation of spinosad, soil enzymes (dehydrogenase, alkaline phosphatase, acid phosphatase, urease and number of bacteria, fungi, actinomycetes were assayed. Obtained results showed, that dissipation of spinosad in soil was relatively fast – the DT50 of this insecticide was ranged between 1.11 and 2.21 days. Spinosad residues had different effects on soil microbiological and biochemical properties. However, over time the impact of this insecticide definitely decreased. This indicated that the use of spinosad in organic farming, particularly in the field dosage, does not pose a long-term threat to the soil environment.

  8. Dynamic of biochemical soil properties in rainfed agave angustifolia haw. fields in semiard zone

    International Nuclear Information System (INIS)

    Cruz, A. B.; Cervantes, T. L.; Pacheco, R. P.; Martinez, M. D. L. R.; Perez, A. B.

    2015-01-01

    This study determined (a) the activity of the selected enzymes of C (invertase and cellulase), N (urease), P (acid phosphatase, AcP and alkaline phosphatase, AlkP) cycling, as well as soil microbial biomass carbon (SMBC) in the rhizosphere of Agave angustifolia Haw. (maguey espadin) cultivated in valley, hill and mountain soils in Tlacolula, Oaxaca (Mexico), and (b) changes in selected biochemical soil properties associated with seasonality and plant age. Three maguey espadin plantations with two replicates per topography were selected. Rhizosphere soil sampling was carried out for one year. AcP and urease activities were highest in mountain sites. AlkP and cellulase activities were highest in hill and mountain sites. Invertase activity and SMBC were not different among sites. Phosphatase activity showed no temporal changes. Cellulase and invertase activities were highest in December; maximum urease activity was in October and February. SMBC was highest in August. AcP activity was highest in 0-2 years old plants. AlkP activity and SMBC were highest in 2.1-4 years old plants. Urease, cellulase and invertase activity was not affected by plant age. Significant effects for the site*seasonality*plant age interaction suggest that biochemical soil properties were influenced by site. Mountain soils displayed the highest enzyme activity, which can accelerate soil organic matter turnover and contribute to the longterm sustainability of maguey espadin cropping under rainfed conditions. (author)

  9. Electronic properties of lithium titanate ceramic

    International Nuclear Information System (INIS)

    Padilla-Campos, Luis; Buljan, Antonio

    2001-01-01

    Research on tritium breeder material is fundamental to the development of deuterium-tritium type fusion reactors for producing clean, non contaminating, electrical energy, since only energy and helium, a harmless gas, are produced from the fusion reaction. Lithium titanate ceramic is one of the possible candidates for the tritium breeder material. This last material is thought to form part of the first wall of the nucleus of the reactor which will provide the necessary tritium for the fusion and will also serve as a shield. Lithium titanate has advantageous characteristics compared to other materials. Some of these are low activation under the irradiation of neutrons, good thermal stability, high density of lithium atoms and relatively fast tritium release at low temperatures. However, there are still several physical and chemical properties with respect to the tritium release mechanism and mechanical properties that have not been studied at all. This work presents a theoretical study of the electronic properties of lithium titanate ceramic and the corresponding tritiated material. Band calculations using the Extended H kel Tight-Binding approach were carried out. Results show that after substituting lithium for tritium atoms, the electronic states for the latter appear in the middle of prohibited band gap which it is an indication that the tritiated material should behave as a semiconductor, contrary to Li 2 TiO 3 which is a dielectric isolator. A study was also carried out to determine the energetically most favorable sites for the substitution of lithium for tritium atoms. Additionally, we analyzed possible pathways for the diffusion of a tritium atom within the crystalline structure of the Li 2 TiO 3

  10. Electronic and optical properties of iron pyrite

    Energy Technology Data Exchange (ETDEWEB)

    Vadkhiya, L. [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur-313 001, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur-313 001, Rajasthan (India)

    2011-02-10

    Research highlights: > First ever theoretical and experimental Compton profiles along with anisotropies in momentum densities. > Computation of electronic properties using LCAO (for the first time) and FP-LAPW (with the latest gradient functionals). > Optical properties (imaginary part of optical dielectric constants and absorption coefficients) and utility of FeS{sub 2} in solar cells. - Abstract: We have computed for the first time the energy bands, density of states and Compton profiles of FeS{sub 2} using linear combination of atomic orbital approach. To interpret the theoretical Compton profiles, we have measured the first ever experimental Compton profiles along [1 1 0] and [1 0 0] directions using 100 mCi {sup 241}Am Compton spectrometer. The absolute profiles and the anisotropies in momentum densities are well explained by the hybridisation of Hartree-Fock scheme and density functional theory. In addition, to explore the utility of FeS{sub 2} in photovoltaics, we have also discussed the optical properties using full potential linearised augmented plane wave method.

  11. Reconstructed Ancestral Enzymes Impose a Fitness Cost upon Modern Bacteria Despite Exhibiting Favourable Biochemical Properties.

    Science.gov (United States)

    Hobbs, Joanne K; Prentice, Erica J; Groussin, Mathieu; Arcus, Vickery L

    2015-10-01

    Ancestral sequence reconstruction has been widely used to study historical enzyme evolution, both from biochemical and cellular perspectives. Two properties of reconstructed ancestral proteins/enzymes are commonly reported--high thermostability and high catalytic activity--compared with their contemporaries. Increased protein stability is associated with lower aggregation rates, higher soluble protein abundance and a greater capacity to evolve, and therefore, these proteins could be considered "superior" to their contemporary counterparts. In this study, we investigate the relationship between the favourable in vitro biochemical properties of reconstructed ancestral enzymes and the organismal fitness they confer in vivo. We have previously reconstructed several ancestors of the enzyme LeuB, which is essential for leucine biosynthesis. Our initial fitness experiments revealed that overexpression of ANC4, a reconstructed LeuB that exhibits high stability and activity, was only able to partially rescue the growth of a ΔleuB strain, and that a strain complemented with this enzyme was outcompeted by strains carrying one of its descendants. When we expanded our study to include five reconstructed LeuBs and one contemporary, we found that neither in vitro protein stability nor the catalytic rate was correlated with fitness. Instead, fitness showed a strong, negative correlation with estimated evolutionary age (based on phylogenetic relationships). Our findings suggest that, for reconstructed ancestral enzymes, superior in vitro properties do not translate into organismal fitness in vivo. The molecular basis of the relationship between fitness and the inferred age of ancestral LeuB enzymes is unknown, but may be related to the reconstruction process. We also hypothesise that the ancestral enzymes may be incompatible with the other, contemporary enzymes of the metabolic network.

  12. Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

    CERN Document Server

    Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

    2015-01-01

    The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

  13. The Determination of the Biochemical Properties of Some Monofloral Honey Samples Produced across Turkey

    Directory of Open Access Journals (Sweden)

    Aziz Gül

    2016-12-01

    Full Text Available This study was conducted in 2013 to determine the biochemical properties of 10 different monofloral honey types produced across Turkey. For the study, honey samples were obtained from beekeepers and the identity and relative percentage of dominant pollen types in samples was determined through microscopic analysis. Pollen analysis revealed that honey types chaste tree (Vitex agnus-castus and sunflower (Helianthus annuus contained high proportions of each respective pollen type. These proportions reached as high as 86%, while other honey types such as Anason had low Anasom pollen content, occurring at 45% in whole honey samples. Biochemical analysis revealed that the average honey sample quality characteristics were as followings: ash 0.37±0.04, electricity conductivity 0.79±0.07 mS/cm, moisture 19.15±0.09%, pH 3.97±0.02, acidity 29.07±0.39 meq/kg, hydroxymethylfurfural (HMF, 6.17±0.76 mg/kg, diastase 22.05±0.00, invert sugar 69.72±0.49% and sucrose 2.90±0.30%. These analyses confirmed that honey samples met standards outlined by the Turkish Food Codex Honey Standard, European Union Honey Standard and Codex Standards respectively.

  14. Microbiological, biochemical and organoleptic properties of fermented-probiotic drink produced from camel milk.

    Science.gov (United States)

    Saljooghi, Saideh; Mansouri-Najand, Ladan; Ebrahimnejad, Hadi; Doostan, Farideh; Askari, Nasrin

    2017-01-01

    The microbiological and biochemical changes occurred during the fermentation of camel milk inoculated by three selected bacterial starter, were investigated as well as the sensory evaluation of the product. Milk samples were collected from camel herds of southeastern of Iran. Chr. Hansen ABT-10 starter including Lactobacillus acidophillus, Biphidobacterum biphidum and Sterptococcus thermophilus in ratio of 0.50 g per 100 mL of camel milk was added. This fermented product was examined at the 0, 3 rd , 6 th and 9 th days for microbiological, biochemical and sensory evaluations. The results showed the number of starter bacteria was maintained at least 10 6 CFU mL -1 during nine test days. It was shown that it could be used as fermented-probiotic drink. The product did not show any microbial contamination. The acidity and protein amount of produced drink showed a significant ( p fermented-probiotic drink, in addition to keep maintenance and increased nutritional quantity value, was accepted by consumers in terms of organoleptic properties and it could be used as a healthy and functional drink.

  15. Bio-chemical properties of sandy calcareous soil treated with rice straw-based hydrogels

    Directory of Open Access Journals (Sweden)

    Houssni El-Saied

    2016-06-01

    The results obtained show that, application of the investigated hydrogels positively affects bio-chemical properties of the soil. These effects are assembled in the following: (a slightly decreasing soil pH, (b increasing cation exchange capacity (CEC of the soil indicating improvement in activating chemical reactions in the soil, (c increasing organic matter (OM, organic carbon, total nitrogen percent in the soil. Because the increase in organic nitrogen surpassed that in organic carbon, a narrower CN ratio of treated soils was obtained. This indicated the mineralization of nitrogen compounds and hence the possibility to save and provide available forms of N to growing plants, (d increasing available N, P and K in treated soil, and (e improving biological activity of the soil expressed as total count of bacteria and counts of Azotobacter sp., phosphate dissolving bacteria (PDB, fungi and actinomycetes/g soil as well as the activity of both dehydrogenase and phosphatase.

  16. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  17. The Role of Compost in Stabilizing the Microbiological and Biochemical Properties of Zinc-Stressed Soil.

    Science.gov (United States)

    Strachel, Rafał; Wyszkowska, Jadwiga; Baćmaga, Małgorzata

    2017-01-01

    The progressive development of civilization and intensive industrialization has contributed to the global pollution of the natural environment by heavy metals, especially the soil. Degraded soils generally contain less organic matter, and thus, their homeostasis is more often disturbed, which in turn manifests in changes in biological and physicochemical properties of the soil. Therefore, new possibilities and solutions for possible neutralization of these contaminations are sought, inter alia, through reclamation of degraded land. At present, the use of additives supporting the reclamation process that exhibit heavy metal-sorbing properties is becoming increasingly important in soil recovery. Research was conducted to determine the role of compost in stabilizing the microbial and biochemical balance of the soil due to the significant problem of heavy metal-contaminated areas. The study was conducted on loamy sand, to which zinc was applied at the following doses: 0, 250, 500, 750, 1000, and 1250 mg Zn 2+  kg -1 DM of soil. Compost was introduced to the appropriate objects calculated on the basis of organic carbon content in the amount of 0, 10, and 20 g C org  kg -1 DM of soil. The study was conducted over a period of 20 weeks, maintaining soil moisture at 50% capillary water capacity. Zinc significantly modified soil microbiome status. The abundance of microorganisms and their biological diversity and the enzymatic activity of the soil were affected. The negative effects of contaminating zinc doses were alleviated by the introduction of compost into the soil. Organic fertilization led to microbial growth intensification and increased biochemical activity of the soil already 2 weeks after compost application. These effects persisted throughout the experiment. Therefore, it can be stated that the use of compost is an appropriate method for restoring normal functions of soil ecosystems contaminated with zinc.

  18. Effects of poultry manure on soil biochemical properties in phthalic acid esters contaminated soil.

    Science.gov (United States)

    Gao, Jun; Qin, Xiaojian; Ren, Xuqin; Zhou, Haifeng

    2015-12-01

    This study aimed to evaluate the effects of poultry manure (PM) on soil biological properties in DBP- and DEHP-contaminated soils. An indoor incubation experiment was conducted. Soil microbial biomass C (Cmic), soil enzymatic activities, and microbial phospholipid fatty acid (PLFA) concentrations were measured during incubation period. The results indicated that except alkaline phosphatase activity, DBP and DEHP had negative effects on Cmic, dehydrogenase, urease, protease activities, and contents of total PLFA. However, 5 % PM treatment alleviated the negative effects of PAEs on the above biochemical parameters. In DBP-contaminated soil, 5 % PM amendment even resulted in dehydroenase activity and Cmic content increasing by 17.8 and 11.8 % on the day 15 of incubation, respectively. During the incubation periods, the total PLFA contents decreased maximumly by 17.2 and 11.6 % in DBP- and DEHP-contaminated soils without PM amendments, respectively. Compared with those in uncontaminated soil, the total PLFA contents increased slightly and the value of bacPLFA/fugalPLFA increased significantly in PAE-contaminated soils with 5 % PM amendment. Nevertheless, in both contaminated soils, the effects of 5 % PM amendment on the biochemical parameters were not observed with 10 % PM amendment. In 10 % PM-amended soils, DBP and DEHP had little effect on Cmic, soil enzymatic activities, and microbial community composition. At the end of incubation, the effects of PAEs on these parameters disappeared, irrespective of PM amendment. The application of PM ameliorated the negative effect of PAEs on soil biological environment. However, further work is needed to study the effect of PM on soil microbial gene expression in order to explain the change mechanisms of soil biological properties.

  19. Effect of polyamines on biochemical properties in gamma irradiated Okra (Abelmoschus esculentus L.) varieties

    International Nuclear Information System (INIS)

    Bhushan, Himanshu; Shukla, Pradeep K.; Ramteke, Pramod W.; Misra, Pragati

    2014-01-01

    Gamma rays are electromagnetic radiations and can be useful for the alteration of physiological characters. In plant systems, gamma ray induced free radicals can damage or modify important components of plant cells and also modulate the morphological, anatomical and biochemical characters of the cell and the plant therein. Polyamine possesses protective role against unfavorable conditions because of its highest positive charge due to presence of amine groups. In plants polyamines are involved in organ development, flowering, fruit ripening, and senescence and stress responses. Okra (Abelmoschus esculentus L.) has captured a prominent position among vegetables and in India; it is grown on an area of 3.6 lakh hectares with a production of 34.2 lakh tones. Keeping these facts in mind, an experiment was conducted to study the effect of polyamines on biochemical properties in gamma irradiated Okra (Abelmoschus esculentus L.) varieties. Seeds of four Okra varieties (namely Kaveri 49, Kaveri 54, Deepika and OH2324) were expose to different levels of gamma radiation (T 1 = 200 Gy, T 2 = 400 Gy, T 3 = 600 Gy, and T 4 = 800 Gy) using 60 Co as source at National Botanical Research Institute (NBRI) research institute of CSIR at Lucknow. These plants were also subjected to an exogenous application of 1 mM spermine and 1 mM spermidineas foliar spray. The results showed that application of Polyamines (spermine and spermidine) increased Chlorophyll α content, Chlorophyll b content (mg/g fresh weight) in gamma treated plants as compared to control. Application of polyamines also increased enzymatic and non-enzymatic antioxidants (proline, ascorbte peroxidase and glutathione reductase) level in gamma treated plants as compared to control. Carotenoid and protein content showed variations under polyamine treatment. In general, variety Deepika was relatively tolerant to gamma radiation among all the varieties, whereas, Kaveri 49 and Kaveri 54 were relatively sensitive to gamma

  20. Biochemical properties of human dehydrogenase/reductase (SDR family) member 7.

    Science.gov (United States)

    Stambergova, Hana; Skarydova, Lucie; Dunford, James E; Wsol, Vladimir

    2014-01-25

    Dehydrogenase/reductase (SDR family) member 7 (DHRS7, retSDR4, SDR34C1) is a previously uncharacterized member of the short-chain dehydrogenase/reductase (SDR) superfamily. While human SDR members are known to play an important role in various (patho)biochemical pathways including intermediary metabolism and biotransformation of xenobiotics, only 20% of them are considered to be well characterized. Based on phylogenetic tree and SDR sequence clusters analysis DHRS7 is a close relative to well-known SDR member 11β-hydroxysteroid dehydrogenase 1 (11β-HSD1) that participates in metabolism of endogenous and xenobiotic substances with carbonyl group. The aim of present study is to determine the basic biochemical properties of DHRS7 and its possible involvement in metabolism of substrates with carbonyl group. For the first time the computational predictions of this membrane protein and membrane topology were experimentally confirmed. DHRS7 has been demonstrated to be an integral protein facing the lumen of the endoplasmic reticulum with lack of posttranscriptional glycosylation modification. Subsequently, NADP(H) cofactor preference and enzymatic reducing activity of DHRS7 was determined towards endogenous substrates with a steroid structure (cortisone, 4-androstene-3,17-dion) and also toward relevant exogenous substances bearing a carbonyl group harmful to human health (1,2-naphtoquinone, 9,10-phenantrenequinone). In addition to 11β-HSD1, DHRS7 is another enzyme from SDR superfamily that have been proved, at least in vitro, to contribute to the metabolism of xenobiotics with carbonyl group. Copyright © 2013 Elsevier Ireland Ltd. All rights reserved.

  1. Electronic properties of high Tc superconductors

    International Nuclear Information System (INIS)

    Rojo, A.G.

    1989-01-01

    Using analytical and numerical methods, the electronic properties of the copper-oxygen plane in the normal phase of high Tc superconductors are described. Using the slave-boson technique in the saddle point, a theory of the metal insulator transition which generalizes the notions of a Mott insulator to the case of more than a single band for those planes is presented. A phase-diagram is obtained in the parameter space and effective masses, optical gaps and metallization are calculated as a function of the number of carriers. Based on the experimental evidence, the theory permits classification of superconducting compounds as charge transfer insulators in the stoichiometric case. The insulator state is characterized by a non-zero optical gap and a divergent effective mass which corresponds to the breakage of a Fermi-liquid scheme. The results obtained are applicable to metal-transition-oxides whose behaviour has been traditionally controversial and it is concluded that it is necessary to broaden the meaning of a Mott insulator to the case of more than a single band to better understand them. Based on the ideas of group renormalization in a real space, a lattice approximation is presented, which allows: a) To complement the treatment of slave-bosons in phase diagrams and optical gaps; b) Identification of an attraction mechanism between carriers originating from purely repulsive interactions. Numerical calculations in small clusters show the existence of a pairing mechanism showing a superconducting instability from a charge transfer insulator. (Author) [es

  2. Chemical, Biochemical, and Microbiological Properties of Soils from Abandoned and Extensively Cultivated Olive Orchards

    Science.gov (United States)

    Palese, A. M.; Magno, R.; Casacchia, T.; Curci, M.; Baronti, S.; Miglietta, F.; Crecchio, C.; Xiloyannis, C.; Sofo, A.

    2013-01-01

    The abandonment of olive orchards is a phenomenon of great importance triggered mainly by economic and social causes. The aim of this study was to investigate some chemical, biochemical, and microbiological properties in a soil of a southern olive grove abandoned for 25 years. In order to define the effect of the long-term land abandonment on soil properties, an adjacent olive grove managed according to extensive practices was taken as reference (essentially minimum tillage and no fertilization). Soil organic matter, total nitrogen, and pH were significantly higher in the abandoned olive grove due to the absence of tillage and the natural inputs of organic matter at high C/N ratio which, inter alia, increased the number of cellulolytic bacteria and stimulated the activity of β-glucosidase, an indicator of a more advanced stage of soil evolution. The soil of the abandoned olive orchard showed a lower number of total bacteria and fungi and a lower microbial diversity, measured by means of the Biolog method, as a result of a sort of specialization trend towards low quality organic substrates. From this point of view, the extensive cultivation management seemed to not induce a disturbance to microbiological communities. PMID:24348166

  3. Influence of biochemical composition during hydrothermal liquefaction of algae on product yields and fuel properties.

    Science.gov (United States)

    Shakya, Rajdeep; Adhikari, Sushil; Mahadevan, Ravishankar; Shanmugam, Saravanan R; Nam, Hyungseok; Hassan, El Barbary; Dempster, Thomas A

    2017-11-01

    Hydrothermal liquefaction (HTL) of nine algae species were performed at two reaction temperatures (280 and 320°C) to compare the effect of their biomass composition on product yields and properties. Results obtained after HTL indicate large variations in terms of bio-oil yields and its properties. The maximum bio-oil yield (66wt%) was obtained at 320°C with a high lipid containing algae Nannochloropsis. The higher heating value of bio-oils ranged from 31 to 36MJ/kg and around 50% of the bio-oils was in the vacuum gas oil range while high lipid containing algae Nannochloropsis contained a significant portion (33-42%) in the diesel range. A predictive relationship between bio-oil yields and biochemical compositions was developed and showed a broad agreement between predictive and experimental yields. The aqueous phases obtained had high amount of TOC (12-43g/L), COD (35-160g/L), TN (1-18g/L), ammonium (0.34-12g/L) and phosphate (0.7-12g/L). Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. Soil biochemical properties of grassland ecosystems under anthropogenic emission of nitrogen compounds

    Science.gov (United States)

    Kudrevatykh, Irina; Ivashchenko, Kristina; Ananyeva, Nadezhda

    2016-04-01

    Inflow of pollutants in terrestrial ecosystems nowadays increases dramatically, that might be led to disturbance of natural biogeochemical cycles and landscapes structure. Production of nitrogen fertilizers is one of the air pollution sources, namely by nitrogen compounds (NH4+, NO3-, NO2-). Air pollution by nitrogen compounds of terrestrial ecosystems might be affected on soil biochemical properties, which results increasing mineral nitrogen content in soil, changing soil P/N and Al/Ca ratios, and, finally, the deterioration of soil microbial community functioning. The research is focused on the assessment of anthropogenic emission of nitrogen compounds on soil properties of grassland ecosystems in European Russia. Soil samples (Voronic Chernozem Pachic, upper 10 cm mineral layer, totally 10) were taken from grassland ecosystem: near (5-10 m) nitrogen fertilizer factory (NFF), and far from it (20-30 km, served as a control) in Tula region. In soil samples the NH4+ and NO3- (Kudeyarov's photocolorimetric method), P, Ca, Al (X-ray fluorescence method) contents were measured. Soil microbial biomass carbon (Cmic) was analyzed by substrate-induced respiration method. Soil microbial respiration (MR) was assessed by CO2 rate production. Soil microbial metabolic quotient (qCO2) was calculated as MR/Cmic ratio. Near NFF the soil ammonium and nitrate nitrogen contents were a strongly varied, variation coefficient (CV) was 42 and 86This study was supported by Russian Foundation of Basic Research Grant No. 14-04-00098, 15-44-03220, 15-04-00915.

  5. Chemical, Biochemical, and Microbiological Properties of Soils from Abandoned and Extensively Cultivated Olive Orchards

    Directory of Open Access Journals (Sweden)

    A. M. Palese

    2013-01-01

    Full Text Available The abandonment of olive orchards is a phenomenon of great importance triggered mainly by economic and social causes. The aim of this study was to investigate some chemical, biochemical, and microbiological properties in a soil of a southern olive grove abandoned for 25 years. In order to define the effect of the long-term land abandonment on soil properties, an adjacent olive grove managed according to extensive practices was taken as reference (essentially minimum tillage and no fertilization. Soil organic matter, total nitrogen, and pH were significantly higher in the abandoned olive grove due to the absence of tillage and the natural inputs of organic matter at high C/N ratio which, inter alia, increased the number of cellulolytic bacteria and stimulated the activity of β-glucosidase, an indicator of a more advanced stage of soil evolution. The soil of the abandoned olive orchard showed a lower number of total bacteria and fungi and a lower microbial diversity, measured by means of the Biolog method, as a result of a sort of specialization trend towards low quality organic substrates. From this point of view, the extensive cultivation management seemed to not induce a disturbance to microbiological communities.

  6. Muscle fiber population and biochemical properties of whole body muscles in Thoroughbred horses.

    Science.gov (United States)

    Kawai, Minako; Minami, Yoshio; Sayama, Yukiko; Kuwano, Atsutoshi; Hiraga, Atsushi; Miyata, Hirofumi

    2009-10-01

    We examine the muscle fiber population and metabolic properties of skeletal muscles from the whole body in Thoroughbred horses. Postmortem samples were taken from 46 sites in six Thoroughbred horses aged between 3 and 6 years. Fiber type population was determined on muscle fibers stained with monoclonal antibody to each myosin heavy chain isoform and metabolic enzyme activities were determined spectrophotometrically. Histochemical analysis demonstrated that most of the muscles had a high percentage of Type IIa fibers. In terms of the muscle characteristic in several parts of the horse body, the forelimb muscles had a higher percentage of Type IIa fiber and a significantly lower percentage of Type IIx fiber than the hindlimb muscles. The muscle fiber type populations in the thoracic and trunk portion were similar to those in the hindlimb portion. Biochemical analysis indicated high succinate dehydrogenase activity in respiratory-related muscle and high phosphofructokinase activity in hindlimbs. We suggested that the higher percentage of Type IIa fibers in Thoroughbred racehorses is attributed to training effects. To consider further the physiological significance of each part of the body, data for the recruitment pattern of each muscle fiber type during exercise are needed. The muscle fiber properties in this study combined with the recruitment data would provide fundamental information for physiological and pathological studies in Thoroughbred horses.

  7. Effect of electromagnetic fields on some biomechanical and biochemical properties of rat’s blood

    Science.gov (United States)

    Mohaseb, M. A.; Shahin, F. A.; Ali, F. M.; Baieth, H. A.

    2017-06-01

    In order to study the effect of electromagnetic fields (0.3 mT, 50 Hz) on some biomechanical and biochemical properties of rats’ blood, healthy thirty male albino rats of 150 ± 10 g were divided into three equal groups namely A, B1, B2. Group A used as a control group, group B1 was continuously exposed to a magnetic field of (0.3 mT, 50 Hz) for a period of 21 days for direct effect studies. Group B2 was continuously exposed to the same magnetic field for the same period of time, then was housed away from the magnetic field for a period of 45 days for delayed effects studies. After examination, the results indicated that the apparent viscosity and the consistency index increased significantly and very high significantly for groub B1 and B2 compared to control at Pbone marrow functions. These results are supported by the blood film image, where irregularities and deformations in the RBCs membranes had been occurred. We conclude that the cell membrane properties are highly affected by the extremely low frequency (ELF) magnetic fields, which proved to be biologically toxic.

  8. Electron impact phenomena and the properties of gaseous ions

    CERN Document Server

    Field, F H; Massey, H S W; Brueckner, Keith A

    1970-01-01

    Electron Impact Phenomena and the Properties of Gaseous Ions, Revised Edition deals with data pertaining to electron impact and to molecular gaseous ionic phenomena. This book discusses electron impact phenomena in gases at low pressure that involve low-energy electrons, which result in ion formation. The text also describes the use of mass spectrometers in electron impact studies and the degree of accuracy obtained when measuring electron impact energies. This book also reviews relatively low speed electrons and the transitions that result in the ionization of the atomic system. This text the

  9. Opto-electronic properties of charged conjugated molecules

    NARCIS (Netherlands)

    Fratiloiu, S.

    2007-01-01

    The aim of this thesis is to provide fundamental insight into the nature and opto-electronic properties of charge carriers on conjugated oligomers and polymers. Electronic structure, optical absorption properties and distribution of charge carriers along the chains of different conjugated materials

  10. Ab initio electronic properties of dual phosphorus monolayers in silicon

    DEFF Research Database (Denmark)

    Drumm, Daniel W.; Per, Manolo C.; Budi, Akin

    2014-01-01

    , investigating the fundamental electronic properties of monolayer pairs. Quantitative band splittings and the electronic density are presented, along with effects of the layers’ relative alignment and comments on disordered systems, and for the first time, the effective electronic widths of such device...

  11. Biochemical properties and primary structure of elastase inhibitor AFUEI from Aspergillus fumigatus.

    Science.gov (United States)

    Okumura, Yoshiyuki; Matsui, Takeshi; Ogawa, Kenji; Uchiya, Kei-ichi; Nikai, Toshiaki

    2008-07-01

    An elastase inhibitor from Aspergillus fumigatus (AFUEI) was isolated, and its biochemical properties and primary structure examined. The inhibitor was purified by column chromatography using DE52 cellulose and Sephadex G-75, and was found to be homogeneous as indicated by a single band following discontinuous PAGE and SDS-PAGE. A molecular mass of 7525.1 Da was observed by matrix-assisted desorption/ionization time-of-flight mass spectroscopy. The elastolytic activity of elastases from A. fumigatus, Aspergillus flavus and human leukocytes was inhibited by AFUEI. However, the elastolytic activity of porcine pancreas elastase, Pseudomonas aeruginosa elastase and elastase from snake venom was not affected by AFUEI. No inhibitory effect of DTT or 2-mercaptoethanol on the elastase inhibitory activity of AFUEI was observed. The amino acid sequence of AFUEI peptides derived from digests utilizing clostripain was determined by Edman sequencing. AFUEI was composed of 68 aa and had a calculated molecular mass of 7526.2 Da. The search for amino acid homology with other proteins demonstrated that aa 1-68 of AFUEI are 100 % identical to aa 20-87 of the hypothetical protein AFUA 3G14940 of A. fumigatus.

  12. Effect of irradiation on physiological and biochemical properties of Bt rice seedlings

    International Nuclear Information System (INIS)

    Wang Zhonghua; Chen Xiaojian; Bao Xusheng; Chen Yuling; Gu Qinqin

    2011-01-01

    The seeds of two varieties of Bt rice were treated by 60 Co γ-rays at the doses of 50, 100, 150, 250 and 350 Gy, respectively, their original parent was used as control material. The seedlings cultured from above seeds were used to detect the root activity, seedling growth, chlorophyll content,activities of phenylalanine ammonialyase (PAL), polyphenol oxidase (PPO), catalase(CAT), superoxide dismutase (SOD) and amylase to investigate the effect of irradiation treatment on the physiological and biochemical properties of Bt rice. The results showed that root activity, chlorophyll content, activities of PAL, PPO, CAT, SOD of Bt rice seedlings and amylase of germinating seeds were lower than those of the control group after irradiation treatment of < 250 Gy, but the differences were not significant, which was similar to those of original parent. Meanwhile, it was found that with dose increasing, the seedling height was increased, suggesting that irradiation treatment could stimulate the seedling growth. Therefore, Bt transgene can not change the irradiation sensitivity of rice and the conventional method of rice can be used in Bt rice irradiation mutation breeding. (authors)

  13. Microbial community, and biochemical and physiological properties of Korean traditional black raspberry (Robus coreanus Miquel) vinegar.

    Science.gov (United States)

    Song, Nho-Eul; Cho, Sung-Ho; Baik, Sang-Ho

    2016-08-01

    The aim of this study was to elucidate the changes in microbial community and biochemical and physiological properties of traditional Muju black raspberry (Robus coreanus Miquel) vinegar (TMBV) during fermentation by culture-independent methods. During vinegar fermentation, ethanol produced up to 120 g L(-1) until day 35, with continuously increasing yeast concentration to a total of log 7.6 CFU mL(-1) . After day 35, acetic acid bacteria (AAB) concentrations rose to log 5.8 CFU mL(-1) until day 144. Denaturing gradient gel electrophoresis analysis showed that Saccharomyces cerevisiae was detected until day 87 of the fermentation, at which point Acetobacter pasteurianus gradually took over as the dominant species. Total sugar was reduced to 6.6 °Brix and total acidity produced up to 44 g L(-1) . In this study, we established the physicochemical analysis and growth dynamics of yeast and AAB during alcoholic and acetic acid fermentation of black raspberry by a traditional method. Overall, S. cerevisiae and A. pasteurianus species appeared to dominate the TMBV fermentation. In conclusion, this study demonstrated a suitable fermentation system for TMBV by the static surface method. © 2015 Society of Chemical Industry. © 2015 Society of Chemical Industry.

  14. General and biochemical properties of forest soils on serpentinized areas of Galicia

    International Nuclear Information System (INIS)

    Pena, Wagner; Briceno, Jorge A.; Leiros de la Pena, Maria del Carmen

    2005-01-01

    The use agricultural and forest soils is normal in the territory of the Autonomous Community of Galicia for submitting the physical, chemical and agroclimatic optimum. The region has areas by the characteristics of the environment has been impossible to use agricultural and forestry. Serpentinite soils developed on frequently drew attention to the high degree of infertility, caused by nutrient deficiency and excess toxic metal content. The results of general physical and chemical properties have been analyzed of the total metal content and biochemical parameters of 28 soils on serpentinite in A Coruna Galicia, Spain. The infertility of soil organic matter, nutrients and low microbial activity and biochemistry have been caused by high level of pH and nutritional imbalance due to the high content of Mg 2+ . OM (organic matter) content, total N, soluble P and exchangeable K + , were lower due to the underdevelopment of vegetation and the potential toxic effects that have metal on the biological activity in the middle. (author) [es

  15. Characterization of the biochemical and biophysical properties of the phosphatidylserine receptor (PS-R) gene product.

    Science.gov (United States)

    Tibrewal, Nitu; Liu, Tong; Li, Hong; Birge, Raymond B

    2007-10-01

    The PS-R gene product was originally described as a cell surface receptor that interacts with externalized phosphatidylserine (PS) on apoptotic cells, but more recent studies have shown that it plays a critical role in organ development and terminal differentiation of many cell types during embryogenesis. Despite these important developmental functions, the biochemical and molecular properties of PS-R are poorly understood. Here we have used several approaches to show that PS-R undergoes processive post-translational protein cross-linking to form covalent multimers within the nuclear compartment. Although PS-R has a potential Glu-Glu (QQ) duet that is often targeted by transglutaminase TG-2, the oligomerization of PS-R was not effected by QQ-->AA mutation, or when PS-R gene product was expressed in TG-2 (-/-) fibroblasts. Pulse-chase experiments with (35) S-methionine indicates that the PS-R undergoes an initial proteolytic cleavage, followed by progressive multimerization of the monomeric subunits over time. In summary, we report here that PS-R is modified by an unusual post-translational modification, and we speculate that homomultimer of PS-R might be playing an important function as a scaffolding protein in the nucleus.

  16. Immunodominant role of CCHA subunit of Concholepas hemocyanin is associated with unique biochemical properties.

    Science.gov (United States)

    Becker, María Inés; Fuentes, Alejandra; Del Campo, Miguel; Manubens, Augusto; Nova, Esteban; Oliva, Harold; Faunes, Fernando; Valenzuela, María Antonieta; Campos-Vallette, Marcelo; Aliaga, Alvaro; Ferreira, Jorge; De Ioannes, Alfredo E; De Ioannes, Pablo; Moltedo, Bruno

    2009-03-01

    Hemocyanin, the oxygen transporter metallo-glycoprotein from mollusks, shows strong relationship between its notable structural features and intrinsic immunomodulatory effects. Here we investigated the individual contribution of CCHA and CCHB subunits from Concholepas hemocyanin (CCH) to in vivo humoral immune response and their pre-clinical evaluation as immunotherapeutic agent in a mice bladder cancer model, in relation to their biochemical properties. To this end, subunits were purified and well characterized. Homogeneous subunits were obtained by anionic exchange chromatography, and its purity assessed by electrophoretic and immunochemical methods. While each CCH subunit contains eight functional units showing partial cross reaction, the vibrational spectral analysis showed several spectral differences, suggesting structural differences between them. In addition, we demonstrated differences in the carbohydrate content: CCHA had a 3.6% w/w sugar with both N- and O-linked moieties. In turn, CCHB had a 2.5% w/w sugar with N-linked, while O-linked moieties were nearly absent. Considering these differences, it was not possible to predict a priori whether the immunogenic and immunotherapeutic properties of subunits might be similar. Surprisingly, both subunits by itself induced a humoral response, and showed an antitumor effect in the bladder carcinoma cell line MBT-2. However, when immunologic parameters were analyzed, CCHA showed better efficiency than CCHB. No allergic reactions or any toxic effects were observed in mice treated with CCHA, sustaining its potential therapeutic use. Our study supports that CCHA subunit accounts for the most important features involved in the immunogenicity of CCH, such as better hydrophilicity and higher content of carbohydrates.

  17. Chemical and biochemical properties of Araucaria angustifolia (Bert. Ktze. forest soils in the state of São Paulo

    Directory of Open Access Journals (Sweden)

    Fernanda de Carvalho

    2012-08-01

    Full Text Available Araucaria angustifolia, commonly named Araucaria, is a Brazilian native species that is intensively exploited due to its timber quality. Therefore, Araucaria is on the list of species threatened by extinction. Despite the importance of soil for forest production, little is known about the soil properties of the highly fragmented Araucaria forests. This study was designed to investigate the use of chemical and biological properties as indicators of conservation and anthropogenic disturbance of Araucaria forests in different sampling periods. The research was carried out in two State parks of São Paulo: Parque Estadual Turístico do Alto do Ribeira and Parque Estadual de Campos de Jordão. The biochemical properties carbon and nitrogen in microbial biomass (MB-C and MB-N, basal respiration (BR, the metabolic quotient (qCO2 and the following enzyme activities: β-glucosidase, urease, and fluorescein diacetate hydrolysis (FDA were evaluated. The sampling period (dry or rainy season influenced the results of mainly MB-C, MB-N, BR, and qCO2. The chemical and biochemical properties, except K content, were sensitive indicators of differences in the conservation and anthropogenic disturbance stages of Araucaria forests. Although these forests differ in biochemical and chemical properties, they are efficient in energy use and conservation, which is shown by their low qCO2, suggesting an advanced stage of succession.

  18. Electronic properties of curved graphene sheets

    OpenAIRE

    Cortijo, Alberto; Vozmediano, Maria A. H.

    2006-01-01

    A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces characteristic patterns in the local density of states that can be observed in scanning tunnel and transmission electron microscopy.

  19. Soya bean Gα proteins with distinct biochemical properties exhibit differential ability to complement Saccharomyces cerevisiae gpa1 mutant.

    Science.gov (United States)

    Roy Choudhury, Swarup; Wang, Yuqi; Pandey, Sona

    2014-07-01

    Signalling pathways mediated by heterotrimeric G-proteins are common to all eukaryotes. Plants have a limited number of each of the G-protein subunits, with the most elaborate G-protein network discovered so far in soya bean (Glycine max, also known as soybean) which has four Gα, four Gβ and ten Gγ proteins. Biochemical characterization of Gα proteins from plants suggests significant variation in their properties compared with the well-characterized non-plant proteins. Furthermore, the four soya bean Gα (GmGα) proteins exhibit distinct biochemical activities among themselves, but the extent to which such biochemical differences contribute to their in vivo function is also not known. We used the yeast gpa1 mutant which displays constitutive signalling and growth arrest in the pheromone-response pathway as an in vivo model to evaluate the effect of distinct biochemical activities of GmGα proteins. We showed that specific GmGα proteins can be activated during pheromone-dependent receptor-mediated signalling in yeast and they display different strengths towards complementation of yeast gpa1 phenotypes. We also identified amino acids that are responsible for differential complementation abilities of specific Gα proteins. These data establish that specific plant Gα proteins are functional in the receptor-mediated pheromone-response pathway in yeast and that the subtle biochemical differences in their activity are physiologically relevant.

  20. Electronic, thermal and mechanical properties of carbon nanotubes.

    Science.gov (United States)

    Dresselhaus, M S; Dresselhaus, G; Charlier, J C; Hernández, E

    2004-10-15

    A review of the electronic, thermal and mechanical properties of nanotubes is presented, with particular reference to properties that differ from those of the bulk counterparts and to potential applications that might result from the special structure and properties of nanotubes. Both experimental and theoretical aspects of these topics are reviewed.

  1. Histometric and biochemical properties of the thyroid gland in sheep with high iodine supplementation

    Directory of Open Access Journals (Sweden)

    Zdeněk Peksa

    2013-01-01

    Full Text Available The aim of this study was to evaluate histometric and biochemical properties of the thyroid gland of sheep supplemented with high doses of iodine. The study was conducted on ewes (n = 12 and gimmers (n = 12 of Sumava mountain sheep; each group was subdivided into two groups (group A and B of six animals. Feed of group A was supplemented with 3 mg iodine/kg of dry matter; group B was given 5 mg iodine/kg dry matter. The iodine in feed mineral supplement was in the form of calcium iodide. The ewes were at first carrying, subsequently lambing, lactating and finally remained barren. The experiment ended after 11 months, when all animals were slaughtered and a sample of the thyroid gland was taken for histometric examination and determination of iodine content by modified colorimetric method. Prior to the slaughter, blood samples were collected for determination of thyroidal hormones and the thyroid-stimulating hormone in blood serum. Thyroid glands of sheep from group B showed higher thyroid weight, larger follicles, higher percentage of large follicles and lower follicular cells compared to groups A. Normal or lower content of triiodothyronine and thyroxine, lower content of their free fractions and bordering or elevated concentrations of thyroid-stimulating hormone were detected in blood serum of all four groups. This trend can signalize the tendency of lowering activity of the thyroid gland. The results of this long-term study show impacts of higher iodine intake on the structure and function of the thyroid gland in sheep.

  2. Dynamics of biochemical properties associated with soil nitrogen mineralization following nitrification inhibitor and fungicide applications.

    Science.gov (United States)

    Zhang, Manyun; Wang, Weijin; Wang, Jun; Teng, Ying; Xu, Zhihong

    2017-04-01

    Agrochemical applications may have side effects on soil biochemical properties related to soil nitrogen (N) mineralization and thus affect N cycling. The present study aimed to evaluate the effects of nitrification inhibitor 3,4-dimethylpyrazole phosphate (DMPP) and fungicide iprodione on soil neutral protease (NPR), alkaline protease (APR), chitinase (CHI), and their functional genes (nprA, aprA, and chiA) related to soil N mineralization. The following four treatments were included: blank control (CK), single DMPP application (DAA), weekly iprodione applications (IPR), and the combined applications of DMPP and iprodione (DI). Compared with the CK treatment, DMPP application significantly inhibited the CHI activity in the first 14 days of incubation, and iprodione applications, particularly when applied alone, decreased the NPR, APR, and CHI activities. Relative to the IPR treatment, extra DMPP application had the potential to alleviate the inhibitory effects of iprodione on the activities of these enzymes. DMPP application significantly increased aprA gene abundances after 14 days of incubation. However, repeated iprodione applications, alone or with the DMPP, decreased nprA and chiA gene abundances. Relative to the CK treatment, DMPP application generated negligible effects on the positive/negative correlations between soil enzyme activities and the corresponding functional gene abundances. However, the positive correlation between the CHI activity and chiA gene abundance was changed to negative correlation by repeated iprodione applications, alone or together with the DMPP. Our results demonstrated that agrochemical applications, particularly repeated fungicide applications, can have inadvertent effects on enzyme activities and functional gene abundances associated with soil N mineralization.

  3. Electronic structure and properties of hydroxyalkyl radicals

    International Nuclear Information System (INIS)

    Kosobutskij, V.S.; Majboroda, V.D.; Petryaev, E.P.

    1989-01-01

    Quantum-chemical calculation using the MNDo method of hydroxymethyl and hydroxyethyl radicals and corresponding anion-radicals is made. Electron structure of radical particles differs considerably from the structure of initial alcohols. From the viewpoint of perturbation theory of molecular orbitals it is shown that noncoupled electron in hydroxyalkyl radicals and radical-anions occupies the loosening orbital. For this reason the above-mentioned particles easily enter the reactions of electron transfer on the acceptor and are not active in reactions of break-off and addition via binary bond. Theoretical concepts are confirmed by experimental data, obtained when studying gamma-radiolysis of methanol solution in water and in 5M NaOH aqueous solution (dose rate is 0.478 Gy/s, dose range is 0.796-4.293 kGy)

  4. Electronic structure and transport properties of intermetallics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, A.J.; Ellis, D.E.; Welsh, L.B.

    1975-12-01

    The electronic interactions responsible for the unusual properties of several important classes of materials (including the highly anisotropic layered dichalcogenides, and network and cage structure materials and pseudobinary alloys) have been investigated experimentally and theoretically. The unique ability of NMR to probe the local electronic properties of the various constituents of an intermetallic compound or alloy has provided important new information including correlations with observed changes in superconducting transition temperatures. Novel theoretical models (including relativistic effects) are found to yield energy band structures, Fermi surfaces, transport properties, charge and spin densities, generalized magnetic susceptibilities, and optical properties in very good agreement with experimental determinations of these observable phenomena. (Author) (GRA)

  5. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Unknown

    body of publications since their discovery in 1991 (Iijima. 1991). Recent experimental (Lee et al 1997; Rao et al. 1997; Grigorian et al 1998a, b) and theoretical (Miya- moto et al 1995; Esfarjani et al 1999) studies on doping nanotubes focused on doping by alkali metal or halogene elements as electron donors or acceptors, ...

  6. Spectrum properties of electrons in solids

    International Nuclear Information System (INIS)

    Avron, J.

    1975-11-01

    The electron spectra in the one-particle Bloch model is discussed. The presence of hamiltonian bands is proved, especially for the Dirac and Schrodinger hamiltonians. The analyticity of the quasimomentum k is described as well as the stability of the bands in singular disturbances. (B.G.)

  7. Electronic properties of magnetically doped nanotubes

    Indian Academy of Sciences (India)

    Effect of doping of carbon nanotubes by magnetic transition metal atoms has been considered in this paper. In the case of semiconducting tubes, it was found that the system has zero magnetization, whereas in metallic tubes the valence electrons of the tube screen the magnetization of the dopants: the coupling to the tube ...

  8. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

  9. Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

    International Nuclear Information System (INIS)

    Dagli, Ozlem; Gok, Rabia; Bahat, Mehmet; Ozbay, Akif

    2016-01-01

    Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated. (paper)

  10. Extension of a biochemical model for the generalized stoichiometry of electron transport limited C3 photosynthesis

    NARCIS (Netherlands)

    Yin, X.; Oijen, van M.; Schapendonk, A.H.C.M.

    2004-01-01

    The widely used steady-state model of Farquhar et al. (Planta 149: 78-90, 1980) for C-3 photosynthesis was developed on the basis of linear whole-chain (non-cyclic) electron transport. In this model, calculation of the RuBP-regeneration limited CO2-assimilation rate depends on whether it is

  11. The electronic properties of semiconductor quantum dots

    International Nuclear Information System (INIS)

    Barker, J.A.

    2000-10-01

    This work is an investigation into the electronic behaviour of semiconductor quantum dots, particularly self-assembled quantum dot arrays. Processor-efficient models are developed to describe the electronic structure of dots, deriving analytic formulae for the strain tensor, piezoelectric distribution and diffusion- induced evolution of the confinement potential, for dots of arbitrary initial shape and composition profile. These models are then applied to experimental data. Transitions due to individual quantum dots have a narrow linewidth as a result of their discrete density of states. By contrast, quantum dot arrays exhibit inhomogeneous broadening which is generally attributed to size variations between the individual dots in the ensemble. Interpreting the results of double resonance spectroscopy, it is seen that variation in the indium composition of the nominally InAs dots is also present. This result also explains the otherwise confusing relationship between the spread in the ground-state and excited-state transition energies. Careful analysis shows that, in addition to the variations in size and composition, some other as yet unidentified broadening mechanism must also be present. The influence of rapid thermal annealing on dot electronic structure is also considered, finding that the experimentally observed blue-shift and narrowing of the photoluminescence linewidth may both be explained in terms of normal In/Ga interdiffusion. InAs/GaAs self-assembled quantum dots are commonly assumed to have a pyramidal geometry, so that we would expect the energy separation of the ground-state electron and hole levels in the dot to be largest at a positive applied field. This should also be the case for any dot of uniform composition whose shape tapers inwards from base to top, counter to the results of experimental Stark-shift spectroscopy which show a peak transition energy at a negative applied field. It is demonstrated that this inversion of the ground state

  12. ELECTRONIC PUBLISHING AND THE EVOLVING INTERNATIONAL INTELLECTUAL PROPERTY REGIME

    OpenAIRE

    D. Langenberg

    2000-01-01

    As we leave the Industrial Age behind us and move into the Information Age, the transition from “bricks and mortar” commerce to electronic commerce and from paper to electronic publishing pose major challenges for international intellectual property regimes. Electronic commerce has taken off. Whatever concerns about consumer acceptance there were five years ago have given way to “click and mortar” business models where e-commerce has an established role complementing traditional commerce. The...

  13. The impact of atrazine on several biochemical properties of chernozem soil

    Directory of Open Access Journals (Sweden)

    LJ. RADIVOJEVIC

    2008-10-01

    Full Text Available The impact of the pesticide atrazine on biochemical processes in soil was investigated. Atrazine loadings of 8.0, 40.0 and 80.0 mg/kg soil were laboratory tested in an experiment set up on a clay loam soil. Dehydrogenase activity, change in biomass carbon, soil respiration and metabolic coefficient were examined. The samples were collected for analysis 1, 7, 14, 21, 30 and 60 days after atrazine application. The acquired data indicated that the effect of atrazine on the biochemical activity of the soil depended on its application rate and duration of activity, and the effect was either stimulating or inhibiting. However, the detected changes were found to be transient, indicating that there is no real risk of the compound disrupting the balance of biochemical processes in soil.

  14. Identification and Biochemical Properties of Two New Acetylcholinesterases in the Pond Wolf Spider (Pardosa pseudoannulata.

    Directory of Open Access Journals (Sweden)

    Xiangkun Meng

    Full Text Available Acetylcholinesterase (AChE, an important neurotransmitter hydrolase in both invertebrates and vertebrates, is targeted by organophosphorus and carbamate insecticides. In this study, two new AChEs were identified in the pond wolf spider Pardosa pseudoannulata, an important predatory natural enemy of several insect pests. In total, four AChEs were found in P. pseudoannulata (including two AChEs previously identified in our laboratory. The new putative AChEs PpAChE3 and PpAChE4 contain most of the common features of the AChE family, including cysteine residues, choline binding sites, the conserved sequence 'FGESAG' and conserved aromatic residues but with a catalytic triad of 'SDH' rather than 'SEH'. Recombinant enzymes expressed in Sf9 cells showed significant differences in biochemical properties compared to other AChEs, such as the optimal pH, substrate specificity, and catalytic efficiency. Among three test substrates, PpAChE1, PpAChE3 and PpAChE4 showed the highest catalytic efficiency (Vmax/KM for ATC (acetylthiocholine iodide, with PpAChE3 exhibiting a clear preference for ATC based on the VmaxATC/VmaxBTC ratio. In addition, the four PpAChEs were more sensitive to the AChE-specific inhibitor BW284C51, which acts against ATC hydrolysis, than to the BChE-specific inhibitor ISO-OMPA, which acts against BTC hydrolysis, with at least a 8.5-fold difference in IC50 values for each PpAChE. PpAChE3, PpAChE4, and PpAChE1 were more sensitive than PpAChE2 to the tested Carb insecticides, and PpAChE3 was more sensitive than the other three AChEs to the tested OP insecticides. Based on all the results, two new functional AChEs were identified from P. pseudoannulata. The differences in AChE sequence between this spider and insects enrich our knowledge of invertebrate AChE diversity, and our findings will be helpful for understanding the selectivity of insecticides between insects and natural enemy spiders.

  15. Expression pattern and biochemical properties of zebrafish N-acetylglutamate synthase.

    Directory of Open Access Journals (Sweden)

    Ljubica Caldovic

    Full Text Available The urea cycle converts ammonia, a waste product of protein catabolism, into urea. Because fish dispose ammonia directly into water, the role of the urea cycle in fish remains unknown. Six enzymes, N-acetylglutamate synthase (NAGS, carbamylphosphate synthetase III, ornithine transcarbamylase, argininosuccinate synthase, argininosuccinate lyase and arginase 1, and two membrane transporters, ornithine transporter and aralar, comprise the urea cycle. The genes for all six enzymes and both transporters are present in the zebrafish genome. NAGS (EC 2.3.1.1 catalyzes the formation of N-acetylglutamate from glutamate and acetyl coenzyme A and in zebrafish is partially inhibited by L-arginine. NAGS and other urea cycle genes are highly expressed during the first four days of zebrafish development. Sequence alignment of NAGS proteins from six fish species revealed three regions of sequence conservation: the mitochondrial targeting signal (MTS at the N-terminus, followed by the variable and conserved segments. Removal of the MTS yields mature zebrafish NAGS (zfNAGS-M while removal of the variable segment from zfNAGS-M results in conserved NAGS (zfNAGS-C. Both zfNAGS-M and zfNAGS-C are tetramers in the absence of L-arginine; addition of L-arginine decreased partition coefficients of both proteins. The zfNAGS-C unfolds over a broader temperature range and has higher specific activity than zfNAGS-M. In the presence of L-arginine the apparent Vmax of zfNAGS-M and zfNAGS-C decreased, their Km(app for acetyl coenzyme A increased while the Km(app for glutamate remained unchanged. The expression pattern of NAGS and other urea cycle genes in developing zebrafish suggests that they may have a role in citrulline and/or arginine biosynthesis during the first day of development and in ammonia detoxification thereafter. Biophysical and biochemical properties of zebrafish NAGS suggest that the variable segment may stabilize a tetrameric state of zfNAGS-M and that under

  16. Structure and thermodynamic properties of relativistic electron gases.

    Science.gov (United States)

    Liu, Yu; Wu, Jianzhong

    2014-07-01

    Relativistic effect is important in many quantum systems but theoretically complicated from both fundamental and practical perspectives. Herein we introduce an efficient computational procedure to predict the structure and energetic properties of relativistic quantum systems by mapping the Pauli principle into an effective pairwise-additive potential such that the properties of relativistic nonquantum systems can be readily predicted from conventional liquid-state methods. We applied our theoretical procedure to relativistic uniform electron gases and compared the pair correlation functions with those for systems of nonrelativistic electrons. A simple analytical expression has been developed to correlate the exchange-correlation free energy of relativistic uniform electron systems.

  17. Electronic and magnetic properties of ultrathin rhodium nanowires

    CERN Document Server

    Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

    2003-01-01

    The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.

  18. Variable electronic properties of lateral phosphorene-graphene heterostructures.

    Science.gov (United States)

    Tian, Xiaoqing; Liu, Lin; Du, Yu; Gu, Juan; Xu, Jian-Bin; Yakobson, Boris I

    2015-12-21

    Phosphorene and graphene have a tiny lattice mismatch along the armchair direction, which can result in an atomically sharp in-plane interface. The electronic properties of the lateral heterostructures of phosphorene/graphene are investigated by the first-principles method. Here, we demonstrate that the electronic properties of this type of heterostructure can be highly tunable by the quantum size effects and the externally applied electric field (Eext). At strong Eext, Dirac Fermions can be developed with Fermi velocities around one order smaller than that of graphene. Undoped and hydrogen doped configurations demonstrate three drastically different electronic phases, which reveal the strongly tunable potential of this type of heterostructure. Graphene is a naturally better electrode for phosphorene. The transport properties of two-probe devices of graphene/phosphorene/graphene exhibit tunnelling transport characteristics. Given these results, it is expected that in-plane heterostructures of phosphorene/graphene will present abundant opportunities for applications in optoelectronic and electronic devices.

  19. Electronic and ground state properties of ThTe

    Energy Technology Data Exchange (ETDEWEB)

    Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

    2016-05-06

    The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

  20. Electronic properties of doped gapped graphene

    Energy Technology Data Exchange (ETDEWEB)

    Mousavi, Hamze, E-mail: hamze.mousavi@gmail.com [Department of Physics, Razi University, Kermanshah (Iran, Islamic Republic of); Nano Science and Nano Technology Research Center, Razi University, Kermanshah (Iran, Islamic Republic of)

    2013-04-01

    One of the carbon atoms in each Bravais lattice unit cell of pristine graphene plane is substituted by a foreign atom leading to a band gap in the density of states of the system. Then, the gapped graphene is randomly doped by another impurity. The density of states, electronic heat capacity and electrical conductivity of the gapped and doped gapped graphene are investigated within random tight-binding Hamiltonian model and Green's function formalism. The results show that by presence of impurities in the gapped graphene the band gap moves towards lower (higher) values of energy when dopants act as acceptors (donors). The heat capacity decreases (increases) before (after) the Schottky anomaly as well. It is also found that the electrical conductivity of the doped gapped graphene reduces on all ranges of temperature.

  1. Investigation of electronic transport properties of some liquid transition metals

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

  2. Structural properties of amorphous silicon produced by electron irradiation

    International Nuclear Information System (INIS)

    Yamasaki, J.; Takeda, S.

    1999-01-01

    The structural properties of the amorphous Si (a-Si), which was created from crystalline silicon by 2 MeV electron irradiation at low temperatures about 25 K, are examined in detail by means of transmission electron microscopy and transmission electron diffraction. The peak positions in the radial distribution function (RDF) of the a-Si correspond well to those of a-Si fabricated by other techniques. The electron-irradiation-induced a-Si returns to crystalline Si after annealing at 550 C

  3. Biomechanical and biochemical properties of the thoracic aorta in warmblood horses, Friesian horses, and Friesians with aortic rupture.

    Science.gov (United States)

    Saey, Veronique; Famaey, Nele; Smoljkic, Marija; Claeys, Erik; van Loon, Gunther; Ducatelle, Richard; Ploeg, Margreet; Delesalle, Catherine; Gröne, Andrea; Duchateau, Luc; Chiers, Koen

    2015-11-18

    Thoracic aortic rupture and aortopulmonary fistulation are rare conditions in horses. It mainly affects Friesian horses. Intrinsic differences in biomechanical properties of the aortic wall might predispose this breed. The biomechanical and biochemical properties of the thoracic aorta were characterized in warmblood horses, unaffected Friesian horses and Friesians with aortic rupture in an attempt to unravel the underlying pathogenesis of aortic rupture in Friesian horses. Samples of the thoracic aorta at the ligamentum arteriosum (LA), mid thoracic aorta (T1) and distal thoracic aorta (T2) were obtained from Friesian horses with aortic rupture (A), nonaffected Friesian (NA) and warmblood horses (WB). The biomechanical properties of these samples were determined using uniaxial tensile and rupture assays. The percentages of collagen and elastin (mg/mg dry weight) were quantified. Data revealed no significant biomechanical nor biochemical differences among the different groups of horses. The distal thoracic aorta displayed an increased stiffness associated with a higher collagen percentage in this area and a higher load-bearing capacity compared to the more proximal segments. Our findings match reported findings in other animal species. Study results did not provide evidence that the predisposition of the Friesian horse breed for aortic rupture can be attributed to altered biomechanical properties of the aortic wall.

  4. Biochemical characterization and helix stabilizing properties of HSNP-C' from the thermoacidophilic archaeon Sulfolobus acidocaldarius.

    Science.gov (United States)

    Celestina, F; Suryanarayana, T

    2000-01-19

    Helix stabilizing nucleoid protein HSNP-C' from the thermophilic archaeon Sulfolobus acidocaldarius has been characterized with respect to its interactions with nucleic acids by gel retardation assay, affinities to immobilized matrices, electron microscopy, and fluorescence titration. The amino acids implicated in the DNA binding site of the protein have been shown by selectively modifying specific amino acyl functional groups and looking at their effects on the DNA binding properties of the protein. Lysine, arginine, tryptophan, and tyrosine residues of the protein HSNP-C' were modified with pyridoxal-5-phosphate; 2,3-butanedione; BNPS-skatole; and tetranitromethane, respectively. The modification of residues was assessed according to standard procedures. The effect of the chemical modification on the function of the protein HSNP-C' with respect to DNA protein interactions was studied and the results indicate the definite involvement of tyrosines and also the significant involvement of the flanking tryptophan residues in the DNA binding domain on the protein. Copyright 2000 Academic Press.

  5. Microbiological, biochemical and organoleptic properties of fermented-probiotic drink produced from camel milk

    OpenAIRE

    Saljooghi, Saideh; Mansouri-Najand, Ladan; Ebrahimnejad, Hadi; Doostan, Farideh; Askari, Nasrin

    2017-01-01

    The microbiological and biochemical changes occurred during the fermentation of camel milk inoculated by three selected bacterial starter, were investigated as well as the sensory evaluation of the product. Milk samples were collected from camel herds of southeastern of Iran. Chr. Hansen ABT-10 starter including Lactobacillus acidophillus, Biphidobacterum biphidum and Sterptococcus thermophilus in ratio of 0.50 g per 100 mL of camel milk was added. This fermented product was examined at the 0...

  6. Biochemical studies on antibiotic production from Streptomyces sp.: Taxonomy, fermentation, isolation and biological properties

    OpenAIRE

    Houssam M. Atta

    2015-01-01

    Tunicamycin is a nucleotide antibiotic which was isolated from the fermentation broth of a Streptomyces strain No. T-4. According to the morphological, cultural, physiological and biochemical characteristics, and 16S rDNA sequence analysis, strain T-4 was identified as Streptomyces torulosus. It is active in vitro against some microbial pathogenic viz: Staphylococcus aureus, NCTC 7447; Micrococcus lutea, ATCC 9341; Bacillus subtilis, NCTC 10400; B. pumilus, NCTC; Klebsiella pneumonia, NCIMB 9...

  7. Yield, quality and biochemical properties of various strawberry cultivars under water stress.

    Science.gov (United States)

    Adak, Nafiye; Gubbuk, Hamide; Tetik, Nedim

    2018-01-01

    Although strawberry (Fragaria x ananassa Duch.) species are sensitive to abiotic stress conditions, some cultivars are known to be tolerant to different environmental conditions. We examined the response of different strawberry cultivars to water stress conditions in terms of yield, quality and biochemical features. The trial was conducted under two different irrigation regimes: in grow bags containing cocopeat (control, 30%; water stress, 15% drainage) with four different cultivars (Camarosa, Albion, Amiga and Rubygem). Fruit weight declined by 59.72% and the yield per unit area by 63.62% under water stress conditions as compared to control. Albion and Rubygem were found to be more tolerant and Amiga the most sensitive in terms of yield under stress conditions. Water stress increased all biochemical features in fruits such as total phenol, total anthocyanin, antioxidant activity and sugar contents. Among the cultivars, glucose and fructose was higher in Albion. Considering the rise in global warming, identification of resistant and tolerant cultivars to stress conditions are crucial for future breeding programmes. Our results showed that some of the fruit's physical features were affected negatively by stress conditions whereas many of the biochemical features such as total anthocyanin content, total phenolic content and antioxidant activity were positively modulated. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  8. Surface properties and microporosity of polyhydroxybutyrate under scanning electron microscopy

    International Nuclear Information System (INIS)

    Raouf, A.A.; Samsudin, A.R.; Samian, R.; Akool, K.; Abdullah, N.

    2004-01-01

    This study was designed to investigate the surface properties especially surface porosity of polyhydroxybutyrate (PHB) using scanning electron microscopy. PHB granules were sprinkled on the double-sided sticky tape attached on a SEM aluminium stub and sputtered with gold (10nm thickness) in a Polaron SC515 Coater, following which the samples were placed into the SEM specimen chamber for viewing and recording. Scanning electron micrographs with different magnification of PHB surface revealed multiple pores with different sizes. (Author)

  9. Optical properties and electron transport in low-dimensional nanostructures

    Czech Academy of Sciences Publication Activity Database

    Král, Karel; Menšík, Miroslav

    2011-01-01

    Roč. 54, 2-2 (2011), s. 4-13 ISSN 0021-3411 R&D Projects: GA MŠk(CZ) OC10007 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40500505 Keywords : quantum dots * electron-photon interaction * optical properties * electron relaxation * DNA molecule Subject RIV: BE - Theoretical Physics http:// elibrary .ru/contents.asp?issueid=1010336

  10. Electronic properties of graphene-based bilayer systems

    Energy Technology Data Exchange (ETDEWEB)

    Rozhkov, A.V., E-mail: arozhkov@gmail.com [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); Sboychakov, A.O. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Rakhmanov, A.L. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); All-Russia Research Institute of Automatics, Moscow, 127055 (Russian Federation); Nori, Franco, E-mail: fnori@riken.jp [CEMS, RIKEN, Saitama 351-0198 (Japan); Physics Department, The University of Michigan, Ann Arbor, MI 48109-1040 (United States)

    2016-08-23

    This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers single-electron properties, effects of static electric and magnetic fields, bilayer-based mesoscopic systems, spin–orbit coupling, dc transport and optical response, as well as spontaneous symmetry violation and other interaction effects. The selection of the material aims to introduce the reader to the most commonly studied topics of theoretical and experimental research in bilayer graphene.

  11. Properties of Trapped Electron Bunches in a Plasma Wakefield Accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Kirby, Neil; /SLAC

    2009-10-30

    Plasma-based accelerators use the propagation of a drive bunch through plasma to create large electric fields. Recent plasma wakefield accelerator (PWFA) experiments, carried out at the Stanford Linear Accelerator Center (SLAC), successfully doubled the energy for some of the 42 GeV drive bunch electrons in less than a meter; this feat would have required 3 km in the SLAC linac. This dissertation covers one phenomenon associated with the PWFA, electron trapping. Recently it was shown that PWFAs, operated in the nonlinear bubble regime, can trap electrons that are released by ionization inside the plasma wake and accelerate them to high energies. These trapped electrons occupy and can degrade the accelerating portion of the plasma wake, so it is important to understand their origins and how to remove them. Here, the onset of electron trapping is connected to the drive bunch properties. Additionally, the trapped electron bunches are observed with normalized transverse emittance divided by peak current, {epsilon}{sub N,x}/I{sub t}, below the level of 0.2 {micro}m/kA. A theoretical model of the trapped electron emittance, developed here, indicates that the emittance scales inversely with the square root of the plasma density in the non-linear 'bubble' regime of the PWFA. This model and simulations indicate that the observed values of {epsilon}{sub N,x}/I{sub t} result from multi-GeV trapped electron bunches with emittances of a few {micro}m and multi-kA peak currents. These properties make the trapped electrons a possible particle source for next generation light sources. This dissertation is organized as follows. The first chapter is an overview of the PWFA, which includes a review of the accelerating and focusing fields and a survey of the remaining issues for a plasma-based particle collider. Then, the second chapter examines the physics of electron trapping in the PWFA. The third chapter uses theory and simulations to analyze the properties of the trapped

  12. Electronic and Mechanical Properties of Hydrogen Functionalized Carbon Nanotubes

    Science.gov (United States)

    Yang, Liu; Han, Jie; Jaffe, Richard L.; Arnold, Jim (Technical Monitor)

    2001-01-01

    We examined the electronic and mechanical properties of hydrogen functionalized carbon nanotubes. The functionalization pattern covers two extreme groups. One group has randomly selected functionalization sites including one to twenty percent of the carbon atoms. The other group has regularly patterned functional sites parallel to the tube axis. Metallic, small-gap semiconducting and large-gap semiconducting carbon nanotubes are studied. The results reveal that the electronic properties of the tubes are very sensitive to the degree of functionalization, with even one percent functionalization being enough to render metallic tubes semiconducting. On the other hand, the mechanical properties, like tensile modulus, are much less sensitive to functionalization. For carbon nanotubes functionalized with specific patterns, the electric properties depends strongly on the nature of the functionalization pattern.

  13. Electronic properties of bromine-doped carbon nanotubes

    CERN Document Server

    Jhi, S H; Cohen, M L

    2002-01-01

    Intercalation of bromine molecules (Br2) into single-wall carbon nanotube (SWNT) ropes is studied using the ab initio pseudopotential density functional method. Electronic and vibrational properties of the SWNT and Br2 are studied for various bromine concentrations. A drastic change in the charge transfer, bromine stretching-mode, and bromine bond-length is observed when the bromine-bromine distance decreases. Calculated electronic structures show that, at high bromine concentrations, the bromine ppsigma level broadens due to the interbromine interaction. These states overlap with the electronic bands of the SWNT near the Fermi level which results in a substantial charge transfer from carbon to bromine.

  14. Charge-transfer properties in the gas electron multiplier

    International Nuclear Information System (INIS)

    Han, Sanghyo; Kim, Yongkyun; Cho, Hyosung

    2004-01-01

    The charge transfer properties of a gas electron multiplier (GEM) were systematically investigated over a broad range of electric field configurations. The electron collection efficiency and the charge sharing were found to depend on the external fields, as well as on the GEM voltage. The electron collection efficiency increased with the collection field up to 90%, but was essentially independent of the drift field strength. A double conical GEM has a 10% gain increase with time due to surface charging by avalanche ions whereas this effect was eliminated with the cylindrical GEM. The positive-ion feedback is also estimated. (author)

  15. Specific heat properties of electrons in generalized Fibonacci quasicrystals

    Science.gov (United States)

    Mauriz, P. W.; Vasconcelos, M. S.; Albuquerque, E. L.

    2003-11-01

    The purpose of this paper is to investigate the specific heat properties of electrons in one-dimensional quasiperiodic potentials, arranged in accordance with the generalized Fibonacci sequence. The electronic energy spectra are calculated using the one-dimensional Schrödinger equation in a tight-binding approximation. Both analytical and numerical results on the temperature dependence of the electron's specific heat associated with their multiscale fractal energy spectra are presented. We compare our numerical results with those found for the ordinary Fibonacci structure. A rich and varied behavior is found for the specific heat oscillations when T→0, with interesting physical consequences.

  16. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  17. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na2KSb, Na2RbSb, Na2CsSb, K2RbSb, K2CsSb and Rb2CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties.

  18. Layered Black Phosphorus: Strongly Anisotropic Magnetic, Electronic, and Electron-Transfer Properties.

    Science.gov (United States)

    Sofer, Zdeněk; Sedmidubský, David; Huber, Štěpán; Luxa, Jan; Bouša, Daniel; Boothroyd, Chris; Pumera, Martin

    2016-03-01

    Layered elemental materials, such as black phosphorus, exhibit unique properties originating from their highly anisotropic layered structure. The results presented herein demonstrate an anomalous anisotropy for the electrical, magnetic, and electrochemical properties of black phosphorus. It is shown that heterogeneous electron transfer from black phosphorus to outer- and inner-sphere molecular probes is highly anisotropic. The electron-transfer rates differ at the basal and edge planes. These unusual properties were interpreted by means of calculations, manifesting the metallic character of the edge planes as compared to the semiconducting properties of the basal plane. This indicates that black phosphorus belongs to a group of materials known as topological insulators. Consequently, these effects render the magnetic properties highly anisotropic, as both diamagnetic and paramagnetic behavior can be observed depending on the orientation in the magnetic field. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. MYCbase: a database of functional sites and biochemical properties of Myc in both normal and cancer cells.

    Science.gov (United States)

    Chakravorty, Debangana; Jana, Tanmoy; Das Mandal, Sukhen; Seth, Anuradha; Bhattacharya, Anubrata; Saha, Sudipto

    2017-04-28

    Myc is an essential gene having multiple functions such as in cell growth, differentiation, apoptosis, genomic stability, angiogenesis, and disease biology. A large number of researchers dedicated to Myc biology are generating a substantial amount of data in normal and cancer cells/tissues including Burkitt's lymphoma and ovarian cancer. MYCbase ( http://bicresources.jcbose.ac.in/ssaha4/mycbase ) is a collection of experimentally supported functional sites in Myc that can influence the biological cellular processes. The functional sites were compiled according to their role which includes mutation, methylation pattern, post-translational modifications, protein-protein interactions (PPIs), and DNA interactions. In addition, biochemical properties of Myc are also compiled, which includes metabolism/pathway, protein abundance, and modulators of protein-protein interactions. The OMICS data related to Myc- like gene expression, proteomics expression using mass-spectrometry and miRNAs targeting Myc were also compiled in MYCbase. The mutation and pathway data from the MYCbase were analyzed to look at the patterns and distributions across different diseases. There were few proteins/genes found common in Myc-protein interactions and Myc-DNA binding, and these can play a significant role in transcriptional feedback loops. In this report, we present a comprehensive integration of relevant information regarding Myc in the form of MYCbase. The data compiled in MYCbase provides a reliable data resource for functional sites at the residue level and biochemical properties of Myc in various cancers.

  20. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Abstract. The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations ...

  1. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2014-11-12

    Nov 12, 2014 ... Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation. MICHAEL MANANGHAYA. Department of Chemical Engineering, De La Salle University, 2401 Taft Ave, Manila 1004 Philippines e-mail: mikemananghaya@gmail.com. MS received 31 May ...

  2. Tailoring electronic properties of multilayer phosphorene by siliconization

    Science.gov (United States)

    Malyi, Oleksandr I.; Sopiha, Kostiantyn V.; Radchenko, Ihor; Wu, Ping; Persson, Clas

    Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP$_2$ compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thickness and stacking order. Specifically, siliconization of phosphorene allows to design 2d-SiP$_x$ materials with significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP$_x$ highlighting difference in effective band gaps for different layers. Particularly, our results show that central layers in the multilayer 2d systems determine overall electronic properties, while the role of the outermost layers is noticeably smaller.

  3. Structural, electronic and magnetic properties of MnB 2

    Indian Academy of Sciences (India)

    The self-consistent ab-initio calculations, based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties of the MnB2 compounds. Polarized spin and spin–orbit coupling are included in calculations within ...

  4. Structural, energetic and electronic properties of intercalated boron

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  5. Electronic properties and Compton profiles of silver iodide

    Indian Academy of Sciences (India)

    We have carried out an extensive study of electronic properties of silver iodide in - and -phases. The theoretical Compton profiles, energy bands, density of states and anisotropies in momentum densities are computed using density functional theories. We have also employed full-potential linearized augmented ...

  6. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for ...

  7. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  8. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Abstract. The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crys- tallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FP-. LAPW) method based on the density functional theory (DFT), within the generalized gradient ...

  9. Electronic absorption spectra and nonlinear optical properties of ...

    Indian Academy of Sciences (India)

    Administrator

    These materials find numerous device applications, from lasers to optical switches and electronics. 1. So far, the organic π-conjugated molecules have been considered mostly for this pur- pose because of their easy functionalization to fine tune the desired properties and the ease of fabrica- tion and integration into devices.

  10. Electronic and optical properties of spodumene gemstone: A theoretical study

    Science.gov (United States)

    de Lima, A. F.; Souza, S. O.; Lalic, M. V.

    2008-03-01

    The spodumene (LiAlSi 2O 6) is a natural silicate with monoclinic structure, interesting for a jewel industry and possible application as a scintillator. In this paper we present the electronic structure and some of the basic optical properties of the pure spodumene crystal, as calculated by the first-principles, density functional based, full potential linear augmented plane wave method.

  11. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Structural, electronic and magnetic properties of MnB2 ... University, Rabat, Morocco; Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France; Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco; Hassan II Academy of Science and Technology, Rabat, Morocco ...

  12. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    4Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco. 5Hassan II Academy of Science and Technology, Rabat, ... based on density functional theory approach and using the full potential linear augmented plane wave method, are performed to investigate both electronic and magnetic properties.

  13. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    an ideal non-interacting hosts for these one-dimensional chains of metal atoms. Their electronic properties are insignificantly modified. Keywords. Intercalated boron–nitride nanotubes; quantum chemical calculations. 1. Introduction. According to theoretical studies, carbon nanotubes are pre- dicted to be either metallic or ...

  14. Properties of Commercial PVC Films with Respect to Electron Dosimetry

    DEFF Research Database (Denmark)

    Miller, Arne; Liqing, Xie

    The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respect to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat...

  15. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can ...

  16. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 26; Issue 1. Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag. Ashish Bhattacharjee Mesbahuddin Ahmed Abhijit Mookerjee Amal Halder. Volume 26 Issue 1 January 2003 pp 199-205 ...

  17. Effect of impurity on electronic properties of carbon nano tubes

    International Nuclear Information System (INIS)

    Jalili, S.; Jafari, M.; Habibian, J.

    2008-01-01

    We have studied the effect of impurity on electronic properties of single-walled carbon nano tubes using Density Functional Theory. Electronic band structures and density of states of (4, 4) and (7, 0) carbon nano tubes in the presence of different amount of B and N impurities were calculated. It was found that these impurities have significant effect on the conductivity of carbon nano tubes. The metallic (4, 4) nano tube remains to be metallic after doping with B and N. The electronic properties of small gap semiconducting (7, 0) tube can extensively change in the presence of impurity. Our results indicate that B-doped and N-doped (7, 0) carbon nano tubes can be p-type and n-type semiconductors, respectively

  18. Properties of the electron cloud in a high-energy positron and electron storage ring

    Directory of Open Access Journals (Sweden)

    K. C. Harkay

    2003-03-01

    Full Text Available Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

  19. Properties of the electron cloud in a high-energy positron and electron storage ring

    International Nuclear Information System (INIS)

    Harkay, K.C.; Rosenberg, R.A.

    2003-01-01

    Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

  20. Electronic and mechanical properties of chemically functionalized nanowires

    Science.gov (United States)

    Bidasaria, Sanjay K.

    2009-12-01

    Organic and inorganic nanostructured materials, nano- and mesoscale objects and devices, and their integration into existing microelectronic technologies have been at the center of recent fundamental and applied research in nanotechnology. One of the critical needs is to develop an enhanced predictive capability of structure-property correlations and enable robust high performance systems by design. My thesis work was concerned with the theoretical and experimental studies of electronic and mechanical properties of chemically functionalized nanowires. I will first describe a theoretical approach for investigating structure-property correlations in atomic-sized metallic wires based on the Density Functional Theory (DFT) for structure calculations and the Non-equilibrium Green's Function (NEGF) technique for electronic transport properties simulations. This synergistic approach is shown to yield the atomic structure of the smallest niobium nanowires. Furthermore, the method was applied to simulate electronic properties of chemically functionalized graphene nanoribbons. Further, I will demonstrate an experimental technique for simultaneous measurements of force and conductance in atomic-size objects based on quartz tuning fork piezoelectric sensors. A peculiar scaling effect, relevant for a broad range of test and measurement applications, namely the squeeze film effect, was observed during the development of the sensors. Using theoretical analysis based on finite element simulations of the hydrodynamic behavior of the sensors in a broad range of ambient conditions, I explain the observed phenomenon.

  1. Machine learning of molecular electronic properties in chemical compound space

    International Nuclear Information System (INIS)

    Montavon, Grégoire; Müller, Klaus-Robert; Rupp, Matthias; Gobre, Vivekanand; Hansen, Katja; Tkatchenko, Alexandre; Vazquez-Mayagoitia, Alvaro; Anatole von Lilienfeld, O

    2013-01-01

    The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

  2. Substitutionally doped phosphorene: electronic properties and gas sensing.

    Science.gov (United States)

    Suvansinpan, Nawat; Hussain, Fayyaz; Zhang, Gang; Chiu, Cheng Hsin; Cai, Yongqing; Zhang, Yong-Wei

    2016-02-12

    Phosphorene, a new elemental two-dimensional material, has attracted increasing attention owing to its intriguing electronic properties. In particular, pristine phospohorene, due to its ultrahigh surface-volume ratio and high chemical activity, has been shown to be promising for gas sensing (Abbas et al 2015 ACS Nano 9 5618). To further enhance its sensing ability, we perform first-principles calculations based on density functional theory to study substitutionally doped phosphorene with 17 different atoms, focusing on structures, energetics, electronic properties and gas sensing. Our calculations reveal that anionic X (X = O, C and S) dopants have a large binding energy and highly dispersive electronic states, signifying the formation of covalent X-P bonds and thus strong structural stability. Alkali atom (Li and Na) doping is found to donate most of the electrons in the outer s-orbital by forming ionic bonds with P, and the band gap decreases by pushing down the conduction band, suggesting that the optical and electronic properties of the doped phosphorene can be tailored. For doping with VIIIB-group (Fe, Co and Ni) elements, a strong affinity is predicted and the binding energy and charge transfer are correlated strongly with their electronegativity. By examining NO molecule adsorption, we find that these metal doped phosphorenes (MDPs) in general exhibit a significantly enhanced chemical activity compared with pristine phosphorene. Our study suggests that substitutionally doped phosphorene shows many intriguing electronic and optic properties different from pristine phosphorene and MDPs are promising in chemical applications involving molecular adsorption and desorption processes, such as materials growth, catalysis, gas sensing and storage.

  3. Coupling of mechanical and electronic properties of carbon nanotubes.

    Science.gov (United States)

    Cristancho, Dahiyana; Benitez, Laura; Seminario, Jorge M

    2013-12-01

    Because of the potential importance of carbon nanotubes (CNT) in renewable energy and other fields, molecular orbital ab initio calculations are used to study the relation between mechanical and electronic properties of such structures. We estimate a modulus of elasticity of 1.3 TPa and find out that the mechanism of CNT structure deformation is dependent on their chirality. Armchair and chiral nanotubes have ductile deformation fracture while zigzag have both ductile and brittle; on the other hand armchair nanotubes fracture and form two caps while chiral nanotubes adopt a helical-structure conformation. In addition, the energy gap between occupied and unoccupied molecular orbitals increases when nanotubes are under plastic deformation. This strong coupling between mechanical and electrical properties can be used to tune CNT mechanically to specific electronic bandgaps, affecting directly their electromagnetic absorption properties.

  4. Intellectual property in consumer electronics, software and technology startups

    CERN Document Server

    Halt, Jr , Gerald B; Stiles, Amber R; Fesnak, Robert

    2014-01-01

    This book provides a comprehensive guide to procuring, utilizing and monetizing intellectual property rights, tailored for readers in the high-tech consumer electronics and software industries, as well as technology startups.  Numerous, real examples, case studies and scenarios are incorporated throughout the book to illustrate the topics discussed.  Readers will learn what to consider throughout the various creative phases of a product’s lifespan from initial research and development initiatives through post-production.  Readers will gain an understanding of the intellectual property protections afforded to U.S. corporations, methods to pro-actively reduce potential problems, and guidelines for future considerations to reduce legal spending, prevent IP theft, and allow for greater profitability from corporate innovation and inventiveness. • Offers a comprehensive guide to intellectual property for readers in high-tech consumer electronics, software and technology startups; • Uses real case studies...

  5. Impact of radiation treatment on chemical, biochemical and sensory properties, and microbiological quality of mackerel

    Science.gov (United States)

    Pinter, Nino; Maltar-Strmečki, Nadica; Kozačinski, Lidija; Njari, Bela; Cvrtila Fleck, Željka

    2015-12-01

    The effect of gamma radiation on shelf-life of mackerel (Scomber scombrus) was studied. Changes in raw fish stored at 4 °C were investigated simultaneously, by performing sensory evaluation, chemical analysis (pH value and NH3 concentration), and biochemical analyses of histamine concentration and microbiological quality. Analyses showed that preservation by gamma irradiation prolonged the freshness and sustainability without any unintended sensory changes. Furthermore, increasing the dose during the 10 days of storage considerably reduced the concentration of histamine, but only slightly reduced the concentration of ammonia (NH3). Bacterial examinations showed that gamma radiation decreased the total number of bacteria. Our results indicated that the shelf-life of mackerel stored at 4 °C can be prolonged by irradiation with a dose of 3 kGy.

  6. Two phosphodiesterases from Ustilago maydis share structural and biochemical properties with non-fungal phosphodiesterases

    Directory of Open Access Journals (Sweden)

    Charu eAgarwal

    2010-11-01

    Full Text Available The dependence of Protein Kinase A (PKA activity on cAMP levels is an important facet of the dimorphic switch between budding and filamentous growth as well as for pathogenicity in some fungi. To better understand these processes in the pathogenic fungus Ustilago maydis, we characterized the structure and biochemical functions of two phosphodiesterase (PDE genes. Phosphodiesterases are enzymes involved in cAMP turnover and thus, contribute to the regulation of the cAMP-PKA signaling pathway. Two predicted homologues of PDEs were identified in the genome of U. maydis and hypothesized to be involved in cAMP turnover, thus regulating activity of the PKA catalytic subunit. Both umpde1 and umpde2 genes contain domains associated with phosphodiesterase activity predicted by InterPro analysis. Biochemical characterization of recombinantly produced UmPde1 (U. maydis Phosphodiesterase I and UmPde2 demonstrated that both enzymes have phosphodiesterase activity in vitro, yet neither was inhibited by the phosphodiesterase inhibitor IBMX. Moreover, UmPde1 is specific for cAMP, while UmPde2 has broader substrate specificity, utilizing cAMP and cGMP as substrates. In addition, UmPde2 was also found to have nucleotide phosphatase activity that was higher with GMP compared to AMP. These results demonstrate that UmPde1 is a bona fide phosphodiesterase, while UmPde2 has more general activity as a cyclic nucleotide phosphodiesterase and/or GMP/AMP phosphatase. Thus, UmPde1 and UmPde2 likely have important roles in cell morphology and development and share some characteristics with a variety of non-fungal phosphodiesterases.

  7. Biochemical composition of some Egyptian seaweeds with potent nutritive and antioxidant properties

    Directory of Open Access Journals (Sweden)

    Gehan Ahmed ISMAIL

    Full Text Available Abstract The present study investigated the biochemical composition of three seaweeds; Ulva fasciata (Chlorophyta, Sargassum linifolium (Phaeophyta and Corallina officinalis (Rhodophyta. Total chlorophyll content was maximum in U. fasciata (34.06mg/g dry wt. while carotenoid content was the highest in C. officinalis (3.8 mg/g dry wt.. The uppermost level of carbohydrates was (27.98% of dry wt. in C. officinalis and proteins were maximum (14.89% in S. linifolium. Aspartic, glutamic, alanine, leucine and proline were common amino acids in the three tested species. The polyunsaturated ω6 and ω3 essential fatty acids were recorded in S. linifolium (3.28% and in U. fasciata (3.18%. The results showed that U. fasciata contained the highest amounts of lipids (2.96%, phenols (11.95mgGA/g dry wt., flavonoid (7.04 mgCA/g dry wt. and ascorbic acid (4.11mg/100g, respectively. β-Carotene was maximum (3940.12 IU/100 g in C. officinalis. DPPH antioxidant activities were the highest in U. fasciata (81.3% followed by S. linifolium (79.8% then C. officinalis (72.6%. Among the 12 analyzed minerals, most of them were high in S. linifolium in which ion quotient ratio was the smallest (0.343. Since these algal species are common in the Egyptian coastal waters, their biochemical composition and antioxidant activities made them promising candidates for nutritional, pharmaceutical and medicinal applications.

  8. Electron Density Determination, Bonding and Properties of Tetragonal Ferromagnetic Intermetallics

    Energy Technology Data Exchange (ETDEWEB)

    Wiezorek, Jorg [Univ. of Pittsburgh, PA (United States)

    2016-09-01

    The project developed quantitative convergent-beam electron diffraction (QCBED) methods by energy-filtered transmission electron microscopy (EFTEM) and used them in combination with density functional theory (DFT) calculations to study the electron density distribution in metallic and intermetallic phases with different cubic and non-cubic crystal structures that comprise elements with d-electron shells. The experimental methods developed here focus on the bonding charge distribution as one of the quantum mechanical characteristics central for understanding of intrinsic properties and validation of DFT calculations. Multiple structure and temperature factors have been measured simultaneously from nano-scale volumes of high-quality crystal with sufficient accuracy and precision for comparison with electron density distribution calculations by DFT. The often anisotropic temperature factors for the different atoms and atom sites in chemically ordered phases can differ significantly from those known for relevant pure element crystals due to bonding effects. Thus they have been measured from the same crystal volumes from which the structure factors have been determined. The ferromagnetic ordered intermetallic phases FePd and FePt are selected as model systems for 3d-4d and 3d-5d electron interactions, while the intermetallic phases NiAl and TiAl are used to probe 3d-3p electron interactions. Additionally, pure transition metal elements with d-electrons have been studied. FCC metals exhibit well defined delocalized bonding charge in tetrahedral sites, while less directional, more distributed bonding charge attains in BCC metals. Agreement between DFT calculated and QCBED results degrades as d-electron levels fill in the elements, and for intermetallics as d-d interactions become prominent over p-d interactions. Utilizing the LDA+U approach enabled inclusion of onsite Coulomb-repulsion effects in DFT calculations, which can afford improved agreements with QCBED results

  9. Carbon nanotube on Si(001): structural and electronic properties

    International Nuclear Information System (INIS)

    Orellana, W.; Fazzio, A.; Miwa, R.W.

    2003-01-01

    Full text: The promising nanoscale technology based on carbon nanotubes has attracted much attention due to the unique electronic, chemical and mechanical properties of the nanotubes. Single-wall carbon nanotubes (SWCNs) provide an ideal atomically uniform one dimensional (1D) conductors, having a strong electronic confinement around its circumference, which can be retained up to room temperature[1]. This interesting property may lead one to consider SWCNs as 1D conductors for the development of nanoscale electronic devices. In this work the structural and electronic properties of the contact between a metallic (6,6) SWCN adsorbed on a silicon (001) surface are studied from first-principles total-energy calculations. We consider two adsorption sites for the tube on the Si(001) surface: on the top of the Si-dimer rows and on the surface 'trench' between two consecutive dimer rows. Our results show a chemical bond between the nanotube and Si(001) when the tube is located along the 'trench', which corresponds to the only bound structure. We find a binding energy per tube length of 0.21 eV/angstrom. We also verified that the binding energy depends on the rotation of the tube. Typically, a rotation of 15 deg can reduce the binding energy up to 0.07 eV/angstrom. Our calculated electronic properties indicate that the most stable structure shows a subband associated to the tube/surface bond that cross the Fermi level. This result indicates an enhanced metallic behavior along the tube/surface contact characterizing a 1D quantum wire. The charge transfer between the Si surface and the tube is also discussed. [1] Z. Yao, C. Dekker, and P. Avouris in Carbon Nanotubes, M. S. Dresselhaus, G. Dresselhaus, and P. Avouris Eds., (Springer, Berlin 2001), p. 147. (author)

  10. Magnetic properties and core electron binding energies of liquid water

    Science.gov (United States)

    Galamba, N.; Cabral, Benedito J. C.

    2018-01-01

    The magnetic properties and the core and inner valence electron binding energies of liquid water are investigated. The adopted methodology relies on the combination of molecular dynamics and electronic structure calculations. Born-Oppenheimer molecular dynamics with the Becke and Lee-Yang-Parr functionals for exchange and correlation, respectively, and includes an empirical correction (BLYP-D3) functional and classical molecular dynamics with the TIP4P/2005-F model were carried out. The Keal-Tozer functional was applied for predicting magnetic shielding and spin-spin coupling constants. Core and inner valence electron binding energies in liquid water were calculated with symmetry adapted cluster-configuration interaction. The relationship between the magnetic shielding constant σ(17O), the role played by the oxygen atom as a proton acceptor and donor, and the tetrahedral organisation of liquid water are investigated. The results indicate that the deshielding of the oxygen atom in water is very dependent on the order parameter (q) describing the tetrahedral organisation of the hydrogen bond network. The strong sensitivity of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between σ(17O) and the energy gap between the 1a1[O1s] (core) and the 2a1 (inner valence) orbitals of water. Although several studies discussed the eventual connection between magnetic properties and core electron binding energies, such a correlation could not be clearly established. Here, we demonstrate that for liquid water this correlation exists although involving the gap between electron binding energies of core and inner valence orbitals.

  11. EFEK FERMENTASI DENGAN Saccharomyces cerevisiae TERHADAP KARAKTERISTIK BIOKIMIA TAPIOKA (Effect of Fermentation Using Saccharomyces cerevisiae on the Biochemical Properties Tapioca

    Directory of Open Access Journals (Sweden)

    Maria Erna Kustyawati

    2013-11-01

    Full Text Available Saccharomyces cerevisiae was known to produce extracellular enzyme. Its role on the tapioca production was investigated in relation to the changes in the biochemical properties of the starch. Saccharomyces cerevisiae at 1010sel ml-1  was inoculated into 1000 ml of tapioca suspension and fermented at 12, 24, 36 and 48 h at room temperature (30oC. The result showed that S.cerevisiae could grow during the fermentation and improved the biochemical properties of tapioca. The tapioca produced by the fermentation with S. cerevisiae had significantly higher protein content (2.17% than that of native tapioca (0.28%. Whereas the amylose content of fermented tapioca (24.83% was lower than that of native tapioca (28.57%. The addition of S.cerevisiae increased the mineral Fe, Mg, and Ca of the starch, but it decreased Zn. The structure of starch granules of the fermented tapioca showed the signs of erosion. It can be concluded that the addition of S.cerevisiae can be used as modifying agents for tapoica as to improve protein content and solubility. Keywords: Saccharomyces cerevisiae, cassava starch, modification, biochemical properties   ABSTRAK Saccharomyces cerevisiae diketahui sebagai khamir penghasil enzim ekstraseluler. Penelitian ini bertujuan untuk mengetahui peranan enzim ektraseluler S. cereviciae dalam pembuatan tapioka dengan mengamati perubahan biokimia pati. Sebanyak 1010  sel ml-1  inokulum S.cerevisiae diinokulasikan ke dalam suspensi tapioka, kemudian difermentasi selama 12 jam, 36 jam, dan 48 jam pada suhu ruang (30oC. Hasil penelitian menunjukkan bahwa S.cerevisiae mampu tumbuh selama fermentasi dan memperbaiki sifat biokimia tapioka. Tapioka hasil fermentasi dengan S.cerevisiae memiliki kadar protein (2,17% secara signifikan lebih tinggi dari kadar protein tapioka alami (0,28%. Sementara itu, kadar amilosa tapioka terfermentasi (24,83% lebih rendah dari amilosa tapioka alami (28,57%. Dilain pihak, penambahan S.cerevsiae meningkatkan

  12. Modular evolution of glutathione peroxidase genes in association with different biochemical properties of their encoded proteins in invertebrate animals

    Directory of Open Access Journals (Sweden)

    Zo Young-Gun

    2009-04-01

    Full Text Available Abstract Background Phospholipid hydroperoxide glutathione peroxidases (PHGPx, the most abundant isoforms of GPx families, interfere directly with hydroperoxidation of lipids. Biochemical properties of these proteins vary along with their donor organisms, which has complicated the phylogenetic classification of diverse PHGPx-like proteins. Despite efforts for comprehensive analyses, the evolutionary aspects of GPx genes in invertebrates remain largely unknown. Results We isolated GPx homologs via in silico screening of genomic and/or expressed sequence tag databases of eukaryotic organisms including protostomian species. Genes showing strong similarity to the mammalian PHGPx genes were commonly found in all genomes examined. GPx3- and GPx7-like genes were additionally detected from nematodes and platyhelminths, respectively. The overall distribution of the PHGPx-like proteins with different biochemical properties was biased across taxa; selenium- and glutathione (GSH-dependent proteins were exclusively detected in platyhelminth and deuterostomian species, whereas selenium-independent and thioredoxin (Trx-dependent enzymes were isolated in the other taxa. In comparison of genomic organization, the GSH-dependent PHGPx genes showed a conserved architectural pattern, while their Trx-dependent counterparts displayed complex exon-intron structures. A codon for the resolving Cys engaged in reductant binding was found to be substituted in a series of genes. Selection pressure to maintain the selenocysteine codon in GSH-dependent genes also appeared to be relaxed during their evolution. With the dichotomized fashion in genomic organizations, a highly polytomic topology of their phylogenetic trees implied that the GPx genes have multiple evolutionary intermediate forms. Conclusion Comparative analysis of invertebrate GPx genes provides informative evidence to support the modular pathways of GPx evolution, which have been accompanied with sporadic

  13. Possible Impact of Antioxidant Properties of Cocoa (Theobroma Cacao L.) Against Irradiation - Induced Some Biochemical Disorders in Rats

    International Nuclear Information System (INIS)

    Farag, M.F.S.; Darwish, M.M.

    2016-01-01

    Man is exposed to natural radiations either from cosmic or terrestrial origins. Furthermore, it is well known that the gamma irradiation of animals induce biochemical alterations which depend mostly on oxidative stress. This work aimed at evaluating the radioprotective efficiency of Cocoa (Theobroma cacao L.) against whole body γ-irradiation of rats. The virtue of cocoa aqueous extract (CAE) was given to rats at a dose of 1 g/ kg for 6 weeks to determine changes in hepatic marker enzymes, lipid profile and antioxidant status. The animals exposed to γ-rays exhibited a pronounced increment in serum aspartate transaminase (AST), alanine transaminase (ALT), alkaline phosphatase (ALP) and gamma glutamyl transpeptidase (γ GT), total cholesterol (TC), triglycerides (TG), low density lipoprotein cholesterol (LDL-C) and liver thiobarbituric acid reactive substance (TBARS). On the other hand, a significant decline was demonstrated in high density lipoprotein cholesterol (HDL-C). A decrease of hepatic reduced glutathione (GSH) content, superoxides dismutase (SOD) and catalase (CAT) activities was sustained. The CAE administered orally to rats has significantly modulated all the radiation-induced biochemical alterations. These findings revealed that cocoa would exert radio-protective properties

  14. Electron transport properties of ordered networks using carbon nanotubes

    International Nuclear Information System (INIS)

    Romo-Herrera, J M; Terrones, M; Terrones, H; Meunier, Vincent

    2008-01-01

    The electronic transport properties of ordered networks using carbon nanotubes as building blocks (ON-CNTs) are investigated within the framework of a multiterminal Landauer-Buttiker formalism using an s,p x ,p y ,p z parameterization of the tight-binding Hamiltonian for carbon. The networks exhibit electron pathway selectiveness, which is shown to depend on the atomic structure of the network nodes imposed by the specific architecture of the network and the distribution of its defects (non-hexagonal rings). This work represents the first understandings towards leading current through well-defined trajectories along an organic nanocircuit

  15. Electronic, mechanical and dielectric properties of silicane under tensile strain

    Energy Technology Data Exchange (ETDEWEB)

    Jamdagni, Pooja, E-mail: j.poojaa1228@gmail.com; Sharma, Munish; Ahluwalia, P. K. [Physics Department, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India); Kumar, Ashok [Physics Department, Panjab University, Chandigarh, India, 160014 (India); Thakur, Anil [Physics Department, Govt. Collage Solan, Himachal Pradesh, India,173212 (India)

    2015-05-15

    The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices.

  16. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    Directory of Open Access Journals (Sweden)

    Bruno Pignataro

    2013-03-01

    Full Text Available This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions.

  17. Electronic, mechanical and dielectric properties of silicane under tensile strain

    International Nuclear Information System (INIS)

    Jamdagni, Pooja; Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok; Thakur, Anil

    2015-01-01

    The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices

  18. Acoustic and electronic properties of one-dimensional quasicrystals

    International Nuclear Information System (INIS)

    Nori, F.; Rodriguez, J.P.

    1986-01-01

    We study the acoustic and electronic properties of one-dimensional quasicrystals. Both numerical (nonperturbative) and analytical (perturbative) results are shown. The phonon and electronic spectra exhibit a self-similar hierarchy of gaps and many localized states in the gaps. We study quasiperiodic structures with any number of layers and several types of boundary conditions. We discuss the connection between our phonon model and recent experiments on quasiperiodic GaAs-AlAs superlattices. We predict the existence of many gap states localized at the surfaces

  19. Biochemical and structural properties of cyanases from Arabidopsis thaliana and Oryza sativa.

    Directory of Open Access Journals (Sweden)

    Dan Qian

    Full Text Available Cyanate is toxic to all organisms. Cyanase converts cyanate to CO₂ and NH₃ in a bicarbonate-dependent reaction. The biophysical functions and biochemical characteristics of plant cyanases are poorly studied, although it has been investigated in a variety of proteobacteria, cyanobacteria and fungi. In this study, we characterised plant cyanases from Arabidopsis thaliana and Oryza sativa (AtCYN and OsCYN. Prokaryotic-expressed AtCYN and OsCYN both showed cyanase activity in vitro. Temperature had a similar influence on the activity of both cyanases, but pH had a differential impact on AtCYN and OsCYN activity. Homology modelling provided models of monomers of AtCYN and OsCYN, and a coimmunoprecipitation assay and gel filtration indicated that AtCYN and OsCYN formed homodecamers. The analysis of single-residue mutants of AtCYN indicated that the conserved catalytic residues also contributed to the stability of the homodecamer. KCNO treatment inhibited Arabidopsis germination and early seedling growth. Plants containing AtCYN or OsCYN exhibited resistance to KCNO stress, which demonstrated that one role of cyanases in plants is detoxification. Transcription level of AtCYN was higher in the flower than in other organs of Arabidopsis. AtCYN transcription was not significantly affected by KCNO treatment in Arabidopsis, but was induced by salt stress. This research broadens our knowledge on plant detoxification of cyanate via cyanase.

  20. Biochemical studies on antibiotic production from Streptomyces sp.: Taxonomy, fermentation, isolation and biological properties

    Directory of Open Access Journals (Sweden)

    Houssam M. Atta

    2015-01-01

    Full Text Available Tunicamycin is a nucleotide antibiotic which was isolated from the fermentation broth of a Streptomyces strain No. T-4. According to the morphological, cultural, physiological and biochemical characteristics, and 16S rDNA sequence analysis, strain T-4 was identified as Streptomyces torulosus. It is active in vitro against some microbial pathogenic viz: Staphylococcus aureus, NCTC 7447; Micrococcus lutea, ATCC 9341; Bacillus subtilis, NCTC 10400; B. pumilus, NCTC; Klebsiella pneumonia, NCIMB 9111; Escherichia coli, NCTC 10416; Pseudomonas aeruginosa, ATCC 10145; Saccharomyces cerevisiae ATCC 9763; Candida albicans, IMRU 3669; Aspergillus flavus, IMI 111023; Aspergillus niger IMI 31276; Aspergillus fumigatus ATCC 16424; Fusarium oxysporum; Rhizoctonia solani; Alternaria alternata; Botrytis fabae and Penicillium chrysogenium. The production media were optimized for maximum yield of secondary metabolites. The metabolites were extracted using n-butanol (1:1, v/v at pH 7.0. The chemical structural analysis with UV, IR, and MS spectral analyses confirmed that the compound produced by Streptomyces torulosus, T-4 is tunicamycin antibiotic.

  1. Obtaining edaphic biostimulants/biofertilizers from sewage sludge using fermentative processes. Short-time effects on soil biochemical properties.

    Science.gov (United States)

    Rodríguez-Morgado, Bruno; Caballero, Pablo; Paneque, Patricia; Gómez, Isidoro; Parrado, Juan; Tejada, Manuel

    2017-10-28

    In this manuscript, we study the manufacture and effect on soils of different edaphic biostimulants/biofertilizers (BS) obtained from sewage sludge using Bacillus licheniformis as biological tool. These BS consist of different combinations of organic matter, bacteria and enzymes that were subjected to several treatments. These BS were applied in soil in order to observe their influence on the biochemical properties (enzymatic activities and ergosterol content). Dehydrogenase, urease, β-glucosidase, phosphatase activities and ergosterol content were measured at different incubation days. Only dehydrogenase activity and ergosterol content were significantly stimulated after the application of BS1 and BS4. Rest of the extracellular activities were not stimulated probably because B. licheniformis practically has digested all organic substrates during fermentation process.

  2. Electronic and transport properties of BCN alloy nanoribbons

    Science.gov (United States)

    Darvishi Gilan, Mahdi; Chegel, Raad

    2018-03-01

    The dependence of the carbon (C) concentration on the electronic and transport properties of boron carbonitride (BCN) alloy nanoribbons have been investigated using surface Green's functions technique and random Hamiltonian model by considering random hopping parameters including first and second nearest neighbors. Our calculations indicate that substituting boron (nitrogen) sites with carbon atoms induces a new band close to conduction (valence) band and carbon atoms behave like a donor (acceptor) dopants. Also, while both nitrogen and boron sites are substituted randomly by carbon atoms, new bands are induced close to both valence and conduction bands. The band gap decreases with C substituting and the number of charge carriers increases in low bias voltage. Far from Fermi level in the higher range of energy, transmission coefficient and current of the system are reduced by increasing the C concentration. Based on our results, tuning the electronic and transport properties of BCN alloy nanoribbons by random carbon dopants could be applicable to design nanoelectronics devices.

  3. 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...

  4. Stability, elastic properties, and electronic structure of germanane nanoribbons

    International Nuclear Information System (INIS)

    Dong, Shan; Chen, Chang-Qing

    2015-01-01

    The stability, elastic properties, and electronic structure of germanane nanoribbons (GeNRs) are studied from first-principles calculations. When using atomic H as the hydrogen source, a germanane monolayer spontaneously breaks into ribbons. GeNRs can be easily stretched due to their small in-plane stiffness, suggesting that it is feasible to modulate their properties by strain. All GeNRs show direct band gaps at the Γ point when external strain is zero, with the gap value decreasing with increasing ribbon width. When axial tensile strain is applied, the band gap decreases, and a direct-to-indirect gap transition occurs. The transition can be attributed to different deformation potentials of different states in the valence band. These results suggest potential applications of GeNRs in the fields of pressure sensors and tunable optical electronics. (paper)

  5. Elastic properties and electron transport in InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Migunov, Vadim

    2013-02-22

    The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

  6. The effect of tissue-engineered cartilage biomechanical and biochemical properties on its post-implantation mechanical behavior

    NARCIS (Netherlands)

    Khoshgoftar, M.; Wilson, W.; Ito, K.; Donkelaar, C.C. van

    2013-01-01

    The insufficient load-bearing capacity of today's tissue-engineered (TE) cartilage limits its clinical application. Focus has been on engineering cartilage with enhanced mechanical stiffness by reproducing native biochemical compositions. More recently, depth dependency of the biochemical content

  7. Electronic structure and magnetic properties of Pd sub(3)Fe

    International Nuclear Information System (INIS)

    Kuhnen, C.A.

    1988-01-01

    In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

  8. Signature properties of water: Their molecular electronic origins

    OpenAIRE

    Sokhan, Vlad P.; Jones, Andrew P.; Cipcigan, Flaviu S.; Crain, Jason; Martyna, Glenn J.

    2015-01-01

    Water challenges our fundamental understanding of emergent materials properties from a molecular perspective. It exhibits a uniquely rich phenomenology including dramatic variations in behavior over the wide temperature range of the liquid into water's crystalline phases and amorphous states. We show that many-body responses arising from water's electronic structure are essential mechanisms harnessed by the molecule to encode for the distinguishing features of its condensed states. We treat t...

  9. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  10. Electronic, adsorption, and transport properties of diamondoid-based complexes

    OpenAIRE

    Adhikari, Bibek

    2017-01-01

    Quantum simulation is an invaluable tool to researchers from various fields of scientific research. It allows the investigation of various complex condensed matter in the regimes of physics, chemistry, and biology. In this work, we focused our attention in unraveling the physical, chemical, electronic, transport, and optical properties of diamondoids and their complexes through quantum simulations. We have implemented a bottom-up approach where we move from the doping and functionalization of...

  11. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

  12. Structural and electronic properties of hydrosilylated silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Baumer, A.

    2005-11-15

    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

  13. Local electronic and electrical properties of functionalized graphene nano flakes

    International Nuclear Information System (INIS)

    Chutia, Arunabhiram; Sahnoun, Riadh; Deka, Ramesh C.; Zhu, Zhigang; Tsuboi, Hideyuki; Takaba, Hiromitsu; Miyamoto, Akira

    2011-01-01

    Based on experimental findings models of amorphous graphene related carbon materials were generated using graphene nano flakes. On the optimized structures detailed local electronic properties were investigated using density functional theory. The electrical conductivities of all these models were also estimated using an in-house program based on tight-binding method. The calculated electrical conductivity values of all the models agreed well with the trend of calculated energy gap and graphitic character.

  14. Structural, elastic, electronic and optical properties of bi-alkali

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  15. Quasiparticle properties of a coupled quantum-wire electron-phonon system

    DEFF Research Database (Denmark)

    Hwang, E. H.; Hu, Ben Yu-Kuang; Sarma, S. Das

    1996-01-01

    We study leading-order many-body effects of longitudinal-optical phonons on electronic properties of one-dimensional quantum-wire systems. We calculate the quasiparticle properties of a weakly polar one-dimensional electron gas in the presence of both electron-phonon and electron-electron interac...

  16. Signature properties of water: Their molecular electronic origins.

    Science.gov (United States)

    Sokhan, Vlad P; Jones, Andrew P; Cipcigan, Flaviu S; Crain, Jason; Martyna, Glenn J

    2015-05-19

    Water challenges our fundamental understanding of emergent materials properties from a molecular perspective. It exhibits a uniquely rich phenomenology including dramatic variations in behavior over the wide temperature range of the liquid into water's crystalline phases and amorphous states. We show that many-body responses arising from water's electronic structure are essential mechanisms harnessed by the molecule to encode for the distinguishing features of its condensed states. We treat the complete set of these many-body responses nonperturbatively within a coarse-grained electronic structure derived exclusively from single-molecule properties. Such a "strong coupling" approach generates interaction terms of all symmetries to all orders, thereby enabling unique transferability to diverse local environments such as those encountered along the coexistence curve. The symmetries of local motifs that can potentially emerge are not known a priori. Consequently, electronic responses unfiltered by artificial truncation are then required to embody the terms that tip the balance to the correct set of structures. Therefore, our fully responsive molecular model produces, a simple, accurate, and intuitive picture of water's complexity and its molecular origin, predicting water's signature physical properties from ice, through liquid-vapor coexistence, to the critical point.

  17. Biochemical and Molecular Study of Carpobrotus edulis Bioactive Properties and Their Effects on Dugesia sicula (Turbellaria, Tricladida) Regeneration.

    Science.gov (United States)

    Meddeb, Emna; Charni, Mohamed; Ghazouani, Tesnime; Cozzolino, Autilia; Fratianni, Florinda; Raboudi, Faten; Nazzaro, Filomena; Fattouch, Sami

    2017-07-01

    The traditional medicinal properties of Carpobrotus edulis are well recognized, particularly in Tunisia where it is used for wound healing. Thus, in this study, biochemical and molecular properties of its leaves' bioactive aqueous-acetone extract were investigated. The total phenolic content (TPC) of the extract was estimated to be 184 ± 5 mg/100 g of fresh matter (FM). The qualitative and quantitative polyphenolic profile was determined by ultra performance liquid chromatography with diode array detection (UPLC-DAD) and showed that chlorogenic acid was the major compound (43.7%). The extract exhibits potent antioxidant capacities with IC50 = 56.19 and 58.91 μg/ml, as accessed via the anionic DPPH and cationic ABTS radical scavenging assays, respectively. The extract has high antibacterial properties, especially against the Gram+ Staphylococcus aureus and Bacillus cereus strains. To investigate the extract effect on regeneration, the flatworm Dugesia sicula Lepori, 1948, was used as a model. The macroscopic analysis of planarian cultures in ordinary medium containing phenolic extract at non-toxic concentrations illustrated that the extract caused morphological changes. Additionally, the molecular study through the fluorescence-activated cell sorting (FACS) technique showed that C. edulis polyphenols can harm the stem cells' development. These results emphasize the ecotoxicological impact of phenolic rejections in the environment on flatworms' physiology.

  18. Properties of Whistler Waves in Warm Electron Plasmas

    Science.gov (United States)

    Zhao, Jinsong

    2017-11-01

    Dispersion relation and electromagnetic properties of obliquely propagating whistler waves are investigated on the basis of a warm electron fluid model. The magnetic field of whistler waves is nearly circularly polarized with respect to the wave vector in a plasma where the electron plasma frequency {{{Ω }}}{pe} is much larger than the electron cyclotron frequency {{{Ω }}}{ce}, and the magnetic field polarization can become elliptical, or even linear, polarization as {{{Ω }}}{pe}≲ {{{Ω }}}{ce}. In the plasmas with {{{Ω }}}{pe}fluid model. Near the resonant frequency, the whistler wave approximates a quasi-magnetostatic mode, not a quasi-electrostatic mode in the cold electron plasmas. Moreover, the detailed mode properties are given in Earth’s magnetosphere, the solar active region, and Jupiter’s polar cap. Furthermore, the study proposes that the ratio of the electrostatic to electromagnetic component of the electric field can be used to distinguish the whistler mode from the Z-mode in the frequency range of {{{Ω }}}{pe}< ω < {{{Ω }}}{ce} in the solar active region and Jupiter’s polar cap.

  19. Biocompatibility of a novel cyanoacrylate based tissue adhesive: cytotoxicity and biochemical property evaluation.

    Directory of Open Access Journals (Sweden)

    Young Ju Lee

    Full Text Available Cyanoacrylate (CA is most widely used as a medical and commercial tissue adhesive because of easier wound closure, good cosmetic results and little discomfort. But, CA-based tissue adhesives have some limitations including the release of cytotoxic chemicals during biodegradation. In previous study, we made prepolymerized allyl 2-CA (PACA based tissue adhesive, resulting in longer chain structure. In this study, we investigated a biocompatibility of PACA as alternative tissue adhesive for medical application, comparing with that of Dermabond® as commercial tissue adhesive. The biocompatibility of PACA was evaluated for short-term (24 hr and long-term (3 and 7 days using conventional cytotoxicity (WST, neutral red, LIVE/DEAD and TUNEL assays, hematoxylin-eosin (H&E and Masson trichrome (MT staining. Besides we examined the biochemical changes in cells and DNA induced by PACA and Dermabond® utilizing Raman spectroscopy which could observe the denaturation and conformational changes in protein, as well as disintegration of the DNA/RNA by cell death. In particular, we analyzed Raman spectrum using the multivariate statistical methods including principal component analysis (PCA and support vector machine (SVM. As a result, PACA and Dermabond® tissue adhesive treated cells and tissues showed no difference of the cell viability values, histological analysis and Raman spectral intensity. Also, the classification analysis by means of PCA-SVM classifier could not discriminate the difference between the PACA and Dermabond® treated cells and DNA. Therefore we suggest that novel PACA might be useful as potential tissue adhesive with effective biocompatibility.

  20. Mapping Quantitative Trait Loci affecting biochemical and morphological fruit properties in eggplant (Solanum melongena L.

    Directory of Open Access Journals (Sweden)

    Laura eToppino

    2016-03-01

    Full Text Available Eggplant berries are a source of health-promoting metabolites including antioxidant and nutraceutical compounds, mainly anthocyanins and chlorogenic acid; however, they also contain some anti-nutritional compounds such as steroidal glycoalkaloids (SGA and saponins, which are responsible for the bitter taste of the flesh and with potential toxic effects on humans. Up to now, Quantitative Trait Loci (QTL for the metabolic content are far from being characterized in eggplant, thus hampering the application of breeding programs aimed at improving its fruit quality. Here we report on the identification of some QTL for the fruit metabolic content in an F2 intraspecific mapping population of 156 individuals, obtained by crossing the eggplant breeding lines ‘305E40’ x ‘67/3’. The same population was previously employed for the development of a RAD-tag based linkage map and the identification of QTL associated to morphological and physiological traits. The mapping population was biochemically characterized for both fruit basic qualitative data, like dry matter, °Brix, sugars and organic acids, as well as for health-related compounds such chlorogenic acid, (the main flesh monomeric phenol, the two peel anthocyanins (i.e. delphinidin-3-rutinoside (D3R and delphinidin-3-(p-coumaroylrutinoside-5-glucoside (nasunin and the two main steroidal glycoalkaloids, solasonine and solamargine. For most of the traits, one major QTL (PVE ≥ 10% was spotted and putative orthologies with other Solanaceae crops are discussed. The present results supply valuable information to eggplant breeders on the inheritance of key fruit quality traits, thus providing potential tools to assist future breeding programs.

  1. Biochemical Properties of Soluble and Bound Peroxidases from Artichoke Heads and Leaves

    Directory of Open Access Journals (Sweden)

    Angela Cardinali

    2009-01-01

    Full Text Available Soluble (SP, ionically bound (IBP and covalently bound (CBP peroxidases (POD from artichoke leaves and heads have been characterized for the main biochemical parameters. The three PODs, in both leaves and heads, showed the major apparent catalytic efficiency (vmax,app/Km,app towards ferulic acid, even though, in some cases, they showed higher affinity (Km,app for other substrates. In leaves, SP and IBP showed higher Km,app for ferulic and chlorogenic acids, and CBP for ferulic and caffeic acids. In heads, SP showed higher Km,app for chlorogenic acid, IBP for caffeic and ferulic acids, and CBP for ferulic acid. It was shown that pH optimum for PODs ranged between 5.0 and 6.0 in leaves. In heads, pH optimum for SP and IBP was 5.5, while CBP presented a very low activity in a wide pH range. All PODs showed high thermal stability but different ability to regenerate: the bound forms were more able to regenerate than the soluble one. The results obtained show that (i CBP from heads is able to work under very different cellular conditions, (ii all PODs, in both tissues, have a high apparent catalytic efficiency for ferulic acid, which could explain the effective involvement of POD in lignin biosynthesis, (iii in heads, high Km,app of SP for chlorogenic acid, particularly abundant in artichoke, could justify the possible involvement of PODs in browning mechanism, and (iv in heat-processed artichoke, the ability of PODs to regenerate could contribute to oxidation and loss of product quality.

  2. Patterns of Leaf Biochemical and Structural Properties of Cerrado Life Forms: Implications for Remote Sensing

    Science.gov (United States)

    Ball, Aaron; Sanchez-Azofeifa, Arturo; Portillo-Quintero, Carlos; Rivard, Benoit; Castro-Contreras, Saulo; Fernandes, Geraldo

    2015-01-01

    Aim The general goal of this study is to investigate and analyze patterns of ecophysiological leaf traits and spectral response among life forms (trees, shrubs and lianas) in the Cerrado ecosystem. In this study, we first tested whether life forms are discriminated through leaf level functional traits. We then explored the correlation between leaf-level plant functional traits and spectral reflectance. Location Serra do Cipo National Park, Minas Gerais, Brazil. Methods Six ecophysiological leaf traits were selected to best characterize differences between life forms in the woody plant community of the Cerrado. Results were compared to spectral vegetation indices to determine if plant groups provide means to separate leaf spectral responses. Results Values obtained from leaf traits were similar to results reported from other tropical dry sites. Trees and shrubs significantly differed from lianas in terms of the percentage of leaf water content and Specific Leaf Area. Spectral indices were insufficient to capture the differences of these key traits between groups, though indices were still adequately correlated to overall trait variation. Conclusion The importance of life forms as biochemical and structurally distinctive groups is a significant finding for future remote sensing studies of vegetation, especially in arid and semi-arid environments. The traits we found as indicative of these groups (SLA and water content) are good candidates for spectral characterization. Future studies need to use the full wavelength (400 nm–2500 nm) in order to capture the potential response of these traits. The ecological linkage to water balance and life strategies encourages these traits as starting points for modeling plant communities using hyperspectral remote sensing. PMID:25692675

  3. Electronic and Thermal Properties of Graphene and Carbon Structures

    Science.gov (United States)

    Anthony, Gilmore; Khatun, Mahfuza

    2011-10-01

    We will present the general properties of carbon structures. The research involves the study of carbon structures: Graphene, Graphene nanoribbons (GNRs), and Carbon Nanotubes (CNTs). A review of electrical and thermal conduction phenomena of the structures will be discussed. Particularly carbon nanoribbons and CNTs have many interesting physical properties, and have the potential for device applications. Our research interests include the study of electronic structures, electrical and thermal transport properties of the carbon structures. Results are produced analytically as well as by simulation. The numerical simulations are conducted using various tools such as Visual Molecular Dynamics (VMD), Large Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), NanoHub at Purdue University and the Beowulf Cluster at Ball State University.

  4. Thin Films of Quasicrystals: Optical, Electronic, and Mechanical Properties

    Science.gov (United States)

    Symko, Orest G.

    1998-03-01

    In order to extend some of the unusual properties of quasicrystals toward practical applications and to study fundamental aspects of these properties, we have developed a technology for the deposition of high quality thin films of quasicrystals on a variety of substrates. Mechanical support for the thin films is provided by the substrate as bulk quasicrystals are brittle. We have applied the thin films to studies of their optical, electrical, and mechanical properties as well as to coatings of biomedical devices. An important characteristic of a quasicrystal is its pseudogap in the electronic density of states; it is determined directly from optical transmission measurements. Optical and mechanical characteristics of the thin films provide strong support for the cluster nature of quasicrystals and emphasize their importance for coatings. When used in biomedical devices, thin film quasicrystalline coatings show remarkable strength, low friction, and non-stick behavior. This work was in collaboration with W. Park, E. Abdel-Rahman, and T. Klein.

  5. Baking properties and biochemical composition of wheat flour with bran and shorts.

    Science.gov (United States)

    Kaprelyants, Leonid; Fedosov, Sergey; Zhygunov, Dmytro

    2013-11-01

    Bran, being a by-product of grain grinding, is characterised by a high biological value and is thus widely used in food production. In this study, different streams of bran and shorts from the wheat graded milling process were incorporated into wheat flour at levels of 5, 11, 17 and 23% (w/w) to investigate their influence on the nutritional and baking properties of flour. Bran and shorts streams improved the baking properties of flour blends. The best result in the case of graded flour blends with different bran products was obtained at the 95:5 ratio. The products containing peripheral parts of grain had higher proteolytic enzyme and superoxide dismutase activities and lower trypsin inhibitor content and β-amylase activity compared with graded flour. Streams of wheat milled fractions including peripheral parts of grain increase the content of bioactive substances and dietary fibre in blends with wheat graded flour. © 2013 Society of Chemical Industry.

  6. Pasture degradation modifies soil organic matter properties and biochemical functioning in Tibetan grasslands

    Science.gov (United States)

    Spielvogel, Sandra; Steingräber, Laura; Schleuß, Per; Kuzyakov, Yakov; Guggenberger, Georg

    2015-04-01

    degradation stages 1, 2 and 3 although OC contents and composition in the subsoil changed progressively from stage 1 to 4. Only the PLFA profiles of stage 4 differed from those of the other subsoils, suggesting that microbial communities were mainly controlled by other factors than C and N contents and SOM composition. These findings were also confirmed by the activities of β-glucosidase, xylanase, amino-peptidases and proteases. Those enzyme activities were highest in the subsoil of degradation stage 4, whereas degradation stages 2 and 3 showed low enzyme activities in the subsoil if related to soil OC amount and composition. We conclude that pasture degradation decreases not only mechanical protection of soil surface by Kobresia root mats, but also changes their biochemical and microbial functions.

  7. The Role of Compost in Stabilizing the Microbiological and Biochemical Properties of Zinc-Stressed Soil

    OpenAIRE

    Strachel, Rafa?; Wyszkowska, Jadwiga; Ba?maga, Ma?gorzata

    2017-01-01

    The progressive development of civilization and intensive industrialization has contributed to the global pollution of the natural environment by heavy metals, especially the soil. Degraded soils generally contain less organic matter, and thus, their homeostasis is more often disturbed, which in turn manifests in changes in biological and physicochemical properties of the soil. Therefore, new possibilities and solutions for possible neutralization of these contaminations are sought, inter ali...

  8. Structure, electronic properties and electron energy loss spectra of transition metal nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Koutsokeras, L.E.; Matenoglou, G.M.; Patsalas, P., E-mail: ppats@cc.uoi.gr

    2013-01-01

    We present a thorough and critical study of the electronic properties of the mononitrides of the group IV–V–VI metals (TiN, ZrN, HfN, NbN, TaN, MoN, and WN) grown by Pulsed Laser Deposition (PLD). The microstructure and density of the films have been studied by X-Ray Diffraction (XRD) and Reflectivity (XRR), while their optical properties were investigated by spectral reflectivity at vertical incidence and in-situ reflection electron energy loss spectroscopy (R-EELS). We report the R-EELS spectra for all the binary TMN and we identify their features (metal-d plasmon and N-p + metal-d loss) based on previous ab-initio band structure calculations. The spectral positions of p + d loss peak are rationally grouped according to the electron configuration (i.e. of the respective quantum numbers) of the constituent metal. The assigned and reported R-EELS spectra can be used as a reference database for the colloquial in-situ surface analysis performed in most laboratories. - Highlights: ► Identification of the effect of ionization potential to the structure of PLD nitride films. ► Report of low energy electron loss spectra of NbN, MoN, HfN, TaN, WN. ► Correlation of the Np+Med loss peak with the metal’s valence electron configuration.

  9. 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

  10. A Review on the Role of Vibrational Spectroscopy as An Analytical Method to Measure Starch Biochemical and Biophysical Properties in Cereals and Starchy Foods

    Directory of Open Access Journals (Sweden)

    D. Cozzolino

    2014-12-01

    Full Text Available Starch is the major component of cereal grains and starchy foods, and changes in its biophysical and biochemical properties (e.g., amylose, amylopectin, pasting, gelatinization, viscosity will have a direct effect on its end use properties (e.g., bread, malt, polymers. The use of rapid and non-destructive methods to study and monitor starch properties, such as gelatinization, retrogradation, water absorption in cereals and starchy foods, is of great interest in order to improve and assess their quality. In recent years, near infrared reflectance (NIR and mid infrared (MIR spectroscopy have been explored to predict several quality parameters, such as those generated by instrumental methods commonly used in routine analysis like the rapid visco analyser (RVA or viscometers. In this review, applications of both NIR and MIR spectroscopy to measure and monitor starch biochemical (amylose, amylopectin, starch and biophysical properties (e.g., pasting properties will be presented and discussed.

  11. Hydration effects on the electronic properties of eumelanin building blocks

    International Nuclear Information System (INIS)

    Assis Oliveira, Leonardo Bruno; Fonseca, Tertius L.; Costa Cabral, Benedito J.; Coutinho, Kaline; Canuto, Sylvio

    2016-01-01

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  12. Hydration effects on the electronic properties of eumelanin building blocks

    Energy Technology Data Exchange (ETDEWEB)

    Assis Oliveira, Leonardo Bruno [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO (Brazil); Fonseca, Tertius L. [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Costa Cabral, Benedito J., E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Coutinho, Kaline; Canuto, Sylvio [Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

    2016-08-28

    Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

  13. Novel electronic and transport properties of graphene superlattices

    Science.gov (United States)

    Park, Cheol-Hwan

    2009-03-01

    Charge carriers in graphene show linear and isotropic energy dispersion relation and chiral behavior, like massless neutrinos in particle physics. Because of these novel properties, many interesting and unconventional phenomena occur in graphene. On the other hand, since the 1970's, metallic and semiconducting superlattice structures -- man-made crystals -- have been extensively studied regarding to their fundamental electronic and optical properties as well as many applications. In this talk, I will present calculations on the properties of charge carriers in graphene under an external periodic potential (graphene superlattices) which are found to be greatly different from those of conventional two-dimensional electron gases in similar conditions [1-3]. I will discuss the anisotropies in the group velocity around the Dirac point and in the gap opening at the supercell Brillouin zone boundary [1]. Next, I will focus on the special cases where the group velocity along one direction becomes zero [1,2], emphasizing the phenomena of pseudospin collapse and possible electron beam supercollimation effects in these systems [2]. Finally, I will discuss the properties of a new generation of massless Dirac fermions at the supercell Brillouin zone boundaries and their experimental implications [3]. [4pt] [1] C. -H. Park, L. Yang, Y. -W. Son, M. L. Cohen, and S. G. Louie, Nature Phys. 4, 870 (2008). [0pt] [2] C. -H. Park, Y. -W. Son, L. Yang, M. L. Cohen, and S. G. Louie, Nano Lett. 8, 2920 (2008). [0pt] [3] C. -H. Park, L. Yang, Y. -W. Son, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 101, 126804 (2008).

  14. Local Electronic And Dielectric Properties at Nanosized Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Bonnell, Dawn A. [Univ. of Pennsylvania, Philadelphia, PA (United States)

    2015-02-23

    Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell

  15. Biochemical and biomechanical properties of the pacemaking sinoatrial node extracellular matrix are distinct from contractile left ventricular matrix.

    Directory of Open Access Journals (Sweden)

    Jessica M Gluck

    Full Text Available Extracellular matrix plays a role in differentiation and phenotype development of its resident cells. Although cardiac extracellular matrix from the contractile tissues has been studied and utilized in tissue engineering, extracellular matrix properties of the pacemaking sinoatrial node are largely unknown. In this study, the biomechanical properties and biochemical composition and distribution of extracellular matrix in the sinoatrial node were investigated relative to the left ventricle. Extracellular matrix of the sinoatrial node was found to be overall stiffer than that of the left ventricle and highly heterogeneous with interstitial regions composed of predominantly fibrillar collagens and rich in elastin. The extracellular matrix protein distribution suggests that resident pacemaking cardiomyocytes are enclosed in fibrillar collagens that can withstand greater tensile strength while the surrounding elastin-rich regions may undergo deformation to reduce the mechanical strain in these cells. Moreover, basement membrane-associated adhesion proteins that are ligands for integrins were of low abundance in the sinoatrial node, which may decrease force transduction in the pacemaking cardiomyocytes. In contrast to extracellular matrix of the left ventricle, extracellular matrix of the sinoatrial node may reduce mechanical strain and force transduction in pacemaking cardiomyocytes. These findings provide the criteria for a suitable matrix scaffold for engineering biopacemakers.

  16. Nutrient-deprivation autophagy factor-1 (NAF-1: biochemical properties of a novel cellular target for anti-diabetic drugs.

    Directory of Open Access Journals (Sweden)

    Sagi Tamir

    Full Text Available Nutrient-deprivation autophagy factor-1 (NAF-1 (synonyms: Cisd2, Eris, Miner1, and Noxp70 is a [2Fe-2S] cluster protein immune-detected both in endoplasmic reticulum (ER and mitochondrial outer membrane. It was implicated in human pathology (Wolfram Syndrome 2 and in BCL-2 mediated antagonization of Beclin 1-dependent autophagy and depression of ER calcium stores. To gain insights about NAF-1 functions, we investigated the biochemical properties of its 2Fe-2S cluster and sensitivity of those properties to small molecules. The structure of the soluble domain of NAF-1 shows that it forms a homodimer with each protomer containing a [2Fe-2S] cluster bound by 3 Cys and one His. NAF-1 has shown the unusual abilities to transfer its 2Fe-2S cluster to an apo-acceptor protein (followed in vitro by spectrophotometry and by native PAGE electrophoresis and to transfer iron to intact mitochondria in cell models (monitored by fluorescence imaging with iron fluorescent sensors targeted to mitochondria. Importantly, the drug pioglitazone abrogates NAF-1's ability to transfer the cluster to acceptor proteins and iron to mitochondria. Similar effects were found for the anti-diabetes and longevity-promoting antioxidant resveratrol. These results reveal NAF-1 as a previously unidentified cell target of anti-diabetes thiazolidinedione drugs like pioglitazone and of the natural product resveratrol, both of which interact with the protein and stabilize its labile [2Fe-2S] cluster.

  17. Electronic and magnetic properties of perfect and defected germanium nanoribbons

    International Nuclear Information System (INIS)

    Pang Qing; Zhang Yan; Zhang Jianmin; Ji, Vincent; Xu Kewei

    2011-01-01

    Highlights: · Perfect AGeNRs are NM semiconductor with three-branch band gaps and decaying profiles. · Perfect ZGeNRs are AFM semiconductor with a decreasing band gap as width increases. · The band gap of AGeNRs can be tuned by mono- or di-vacancy at different positions. · Metallization can be realized in ZGeNRs by mono- or di-vacancy at different positions. · Magnetic properties of ZGeNRs depend closely upon the vacancy positions. - Abstract: The electronic and magnetic properties of both perfect and defected germanium nanoribbons (GeNRs) are investigated by using projector-augmented wave method based on density-functional theory. All the GeNRs with different edge shapes (armchair or zigzag) and widths are cut from the buckled Ge hexagonal sheet which is found to be semi-metallic as the planar graphene sheet. The results show that the perfect armchair GeNRs are nonmagnetic semiconductors and their band gaps exhibit three branches with decaying profiles, while the perfect zigzag GeNRs show the stable antiferromagnetic semiconducting ground state and their band gaps monotonously decrease with increasing ribbon width. These properties of the GeNRs are similar to graphene nanoribbons and should be important for designing new functional Ge-based nanodevices. The effects of the monovacancy or divacancy on the electronic and magnetic properties of the GeNRs are also considered. We found that the band gap of armchair GeNRs can be easily tuned by a monovancancy or divacancy at different positions, which provides a way of band gap engineering of armchair GeNRs for actual applications. Different from the defected armchair GeNRs, the metallization can be realized in zigzag GeNRs by a monovacancy or a divacancy, however, their magnetic properties depend closely upon the vacancy positions.

  18. Electronic and thermodynamic properties of transition metal elements and compounds

    International Nuclear Information System (INIS)

    Haeglund, J.

    1993-01-01

    This thesis focuses on the use of band-structure calculations for studying thermodynamic properties of solids. We discuss 3d-, 4d- and 5d-transition metal carbides and nitrides. Through a detailed comparison between theoretical and experimental results, we draw conclusions on the character of the atomic bonds in these materials. We show how electronic structure calculations can be used to give accurate predictions for bonding energies. Part of the thesis is devoted to the application of the generalized gradient approximation in electronic structure calculations on transition metals. For structures with vibrational disorder, we present a method for calculating averaged phonon frequencies without using empirical information. For magnetic excitations, we show how a combined use of theoretical results and experimental data can yield information on magnetic fluctuations at high temperatures. The main results in the thesis are: Apart for an almost constant shift, theoretically calculated bonding energies for transition metal carbides and nitrides agree with experimental data or with values from analysis of thermochemical information. The electronic spectrum of transition metal carbides and nitrides can be separated into bonding, antibonding and nonbonding electronic states. The lowest enthalpy of formation for substoichiometric vanadium carbide VC 1-X at zero temperature and pressure occurs for a structure containing vacancies (x not equal to 0). The generalized gradient approximation improves theoretical calculated cohesive energies for 3d-transition metals. Magnetic phase transitions are sensitive to the description of exchange-correlation effects in electronic structure calculations. Trends in Debye temperatures can be successfully analysed in electronic structure calculations on disordered lattices. For the elements, there is a clear dependence on the crystal structure (e.g., bcc, fcc or hcp). Chromium has fluctuating local magnetic moments at temperatures well above

  19. Effect of Maillard reaction on biochemical properties of peanut 7S globulin (Ara h 1) and its interaction with a human colon cancer cell line (Caco-2)

    NARCIS (Netherlands)

    Teodorowicz, M.; Fiedorowicz, E.; Kostyra, H.; Wichers, H.J.; Kostyra, E.

    2013-01-01

    Purpose The purpose of this study was to determine the influence of Maillard reaction (MR, glycation) on biochemical and biological properties of the major peanut allergen Ara h 1. Methods Three different time/temperature conditions of treatment were applied (37, 60, and 145 °C). The extent of MR

  20. Electronic properties of Be and Al by Compton scattering technique

    International Nuclear Information System (INIS)

    Aguiar, J.C.; Di Rocco, H.O.

    2011-01-01

    In this work, electronic properties of beryllium and aluminum are examined by using Compton scattering technique. The method is based on the irradiation of samples using a beam narrow of mono- energetic photons of 59.54 keV product of radioactive decay of Am -241 . Scattered radiation is collected by a high resolution semiconductor detector positioned at an angle of 90°. The measured spectrum is commonly called Compton profile and contains useful information about the electronic structure of the material. The experimental results are compared with theoretical calculations such as density functional theory showing a good agreement. However, these results show some discrepancies with many libraries used in codes such as Monte Carlo simulation. Since these libraries are based on the values tabulated by Biggs, Mendelsohn and Mann 1975 thus overestimating the scattered radiation on the material. (authors) [es

  1. Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

    Science.gov (United States)

    Heda, N. L.; Ahuja, Ushma

    2015-01-01

    We present the first ever Compton profile measurement of WO2 using a 20 Ci 137Cs γ-ray source. The experimental data have been used to test different approximations of density functional theory in linear combination of atomic orbitals (LCAO) scheme. It is found that theoretical Compton profile deduced using generalized gradient approximation (GGA) gives a better agreement than local density approximation and second order GGA. The computed energy bands, density of states and Mulliken's populations (MP) data confirm a metal-like behavior of WO2. The electronic properties calculated using LCAO approach are also compared with those obtained using full potential linearized augmented plane wave method. The nature of bonding in WO2 is also compared with isoelectronic WX2 (X=S, Se) compounds in terms of equal-valence-electron-density profiles and MP data, which suggest an increase in ionic character in the order WSe2→WS2→WO2.

  2. Impact of electron beam irradiation on fish gelatin film properties.

    Science.gov (United States)

    Benbettaïeb, Nasreddine; Karbowiak, Thomas; Brachais, Claire-Hélène; Debeaufort, Frédéric

    2016-03-15

    The objective of this work was to display the effect of electron beam accelerator doses on properties of plasticized fish gelatin film. Electron spin resonance indicates free radical formation during irradiation, which might induce intermolecular cross-linking. Tensile strength for gelatin film significantly increases after irradiation (improved by 30% for 60 kGy). The vapour permeability is weakly affected by irradiation. Surface tension and its polar component increase significantly and are in accordance with the increase of wettability. So, irradiation may change the orientation of polar groups of gelatin at the film surface and crosslink the hydrophobic amino acids. No modification of the crystallinity of the film is observed. These findings suggest that if structure changes, it only occurs in the amorphous phase of the gelatin matrix. It is also observed that irradiation enhances the thermal stability of the gelatin film, by increasing the glass transition temperature and the degradation temperature. Copyright © 2015 Elsevier Ltd. All rights reserved.

  3. Electronic transport properties of the armchair silicon carbide nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Song Jiuxu; Yang Yintang; Liu Hongxia [Key Laboratory of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi' an 710071 (China); Guo Lixin [School of Science, Xidian University, Xi' an 710071 (China); Zhang Zhiyong, E-mail: songjiuxu@126.com [Information Science and Technology Institution, Northwest University, Xi' an 710069 (China)

    2010-11-15

    The electronic transport properties of the armchair silicon carbide nanotube (SiCNT) are investigated by using the combined nonequilibrium Green's function method with density functional theory. In the equilibrium transmission spectrum of the nanotube, a transmission valley of about 2.12 eV is discovered around Fermi energy, which means that the nanotube is a wide band gap semiconductor and consistent with results of first principle calculations. More important, negative differential resistance is found in its current voltage characteristic. This phenomenon originates from the variation of density of states caused by applied bias voltage. These investigations are meaningful to modeling and simulation in silicon carbide nanotube electronic devices.

  4. Electronic properties of polycrystalline graphene under large local strain

    International Nuclear Information System (INIS)

    He, Xin; Tang, Ning; Duan, Junxi; Mei, Fuhong; Meng, Hu; Lu, Fangchao; Xu, Fujun; Yang, Xuelin; Gao, Li; Wang, Xinqiang; Shen, Bo; Ge, Weikun

    2014-01-01

    To explore the transport properties of polycrystalline graphene under large tensile strain, a strain device has been fabricated using piezocrystal to load local strain onto graphene, up to 22.5%. Ionic liquid gate whose capability of tuning carrier density being much higher than that of a solid gate is used to survey the transfer characteristics of the deformed graphene. The conductance of the Dirac point and field effect mobility of electrons and holes is found to decrease with increasing strain, which is attributed to the scattering of the graphene grain boundaries, the strain induced change of band structure, and defects. However, the transport gap is still not opened. Our study is helpful to evaluate the application of graphene in stretchable electronics.

  5. Electronic transport properties of carbon nanotube metal-semiconductor-metal

    Directory of Open Access Journals (Sweden)

    F Khoeini

    2008-07-01

    Full Text Available  In this work, we study electronic transport properties of a quasi-one dimensional pure semi-conducting Zigzag Carbon Nanotube (CNT attached to semi-infinite clean metallic Zigzag CNT leads, taking into account the influence of topological defect in junctions. This structure may behave like a field effect transistor. The calculations are based on the tight-binding model and Green’s function method, in which the local density of states(LDOS in the metallic section to semi-conducting section, and muli-channel conductance of the system are calculated in the coherent and linear response regime, numerically. Also we have introduced a circuit model for the system and investigated its current. The theoretical results obtained, can be a base, for developments in designing nano-electronic devices.

  6. Electronic properties of single-walled chiral carbon nanotube

    International Nuclear Information System (INIS)

    Mensah, S.Y.; Allotey, F.K.A.; Mensah, N.G.; Nkrumah, G.

    2001-09-01

    The electronic properties of single-walled chiral carbon nanotube has been studied using the model based on infinitely long carbon atoms wrapped along a base helix of single-walled carbon nanotubes(SWNTs). The problem is solved semiclassically, and current density J, resistivity ρ, thermopower α z , and electrical power factor P calculated. It is noted that the current density j displays negative differential conductivity, whiles the resistivity ρ increases with increasing electrical field. ρ also slowly increases at low temperatures and then gradually increases with increasing temperature. The thermopower α z shows interesting behaviour. Very intriguing is the electrical power factor which shows relatively large values. (author)

  7. Quantum theory of the optical and electronic properties of semiconductors

    CERN Document Server

    Haug, Hartmut

    1990-01-01

    The current technological revolution in the development of computing devices has created a demand for a textbook on the quantum theory of the electronic and optical properties of semiconductors and semiconductor devices. This book successfully fulfills this need. Based on lectures given by the authors, it is a comprehensive introduction for researchers or graduate-level students to the subject. Certain sections can also serve as a graduate-level textbook for use in solid state physics courses or for more specialized courses. The final chapters establish a direct link to current research in sem

  8. Stability and electronic properties of silicene on WSe2

    KAUST Repository

    Zhu, Jiajie

    2015-03-17

    Many semiconducting substrates, such as GaS and MgBr2, have been explored for silicene. However, large lattice mismatches, complicated control of terminal layers and small band gaps are critical limiting factors. First-principles results on the stability and electronic properties of silicene on WSe2 show that the energy barriers for lateral translation between the two subsystems are very small due to weak van der Waals interactions. For the same reason, the Dirac physics of silicene is preserved. It turns out that the induced band gap is sufficient to withstand thermal fluctuations. This journal is © The Royal Society of Chemistry 2015.

  9. Complex structure of triangular graphene: electronic, magnetic and electromechanical properties.

    Science.gov (United States)

    Ezawa, Motohiko

    2012-01-01

    We have investigated electronic and magnetic properties of graphene nanodisks (nanosize triangular graphene) as well as electromechanical properties of graphene nanojunctions. Nanodisks are nanomagnets made of graphene, which are robust against perturbation such as impurities and lattice defects, where the ferromagnetic order is assured by Lieb's theorem. We can generate a spin current by spin filter, and manipulate it by a spin valve, a spin switch and other spintronic devices made of graphene nanodisks. We have analyzed nanodisk arrays, which have multi-degenerate perfect flat bands and are ferromagnet. By connecting two triangular graphene corners, we propose a nanomechanical switch and rotator, which can detect a tiny angle rotation by measuring currents between the two corners. By making use of the strain induced Peierls transition of zigzag nanoribbons, we also propose a nanomechanical stretch sensor, in which the conductance can be switched off by a nanometer scale stretching.

  10. Structure and Electronic Properties of Cerium Orthophosphate: Theory and Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Adelstein, Nicole; Mun, B. Simon; Ray, Hannah; Ross Jr, Phillip; Neaton, Jeffrey; De Jonghe, Lutgard

    2010-07-27

    Structural and electronic properties of cerium orthophosphate (CePO{sub 4}) are calculated using density functional theory (DFT) with the local spin-density approximation (LSDA+U), with and without gradient corrections (GGA-(PBE)+U), and compared to X-ray diffraction and photoemission spectroscopy measurements. The density of states is found to change significantly as the Hubbard parameter U, which is applied to the Ce 4f states, is varied from 0 to 5 eV. The calculated structural properties are in good agreement with experiment and do not change significantly with U. Choosing U = 3 eV for LDSA provides the best agreement between the calculated density of states and the experimental photoemission spectra.

  11. Plant Glyoxylate/Succinic Semialdehyde Reductases: Comparative Biochemical Properties, Function during Chilling Stress, and Subcellular Localization

    Directory of Open Access Journals (Sweden)

    Adel Zarei

    2017-08-01

    Full Text Available Plant NADPH-dependent glyoxylate/succinic semialdehyde reductases 1 and 2 (cytosolic GLYR1 and plastidial/mitochondrial GLYR2 are considered to be of particular importance under abiotic stress conditions. Here, the apple (Malus × domestica Borkh. and rice (Oryza sativa L. GLYR1s and GLYR2s were characterized and their kinetic properties were compared to those of previously characterized GLYRs from Arabidopsis thaliana [L.] Heynh. The purified recombinant GLYRs had an affinity for glyoxylate and succinic semialdehyde, respectively, in the low micromolar and millimolar ranges, and were inhibited by NADP+. Comparison of the GLYR activity in cell-free extracts from wild-type Arabidopsis and a glyr1 knockout mutant revealed that approximately 85 and 15% of the cellular GLYR activity is cytosolic and plastidial/mitochondrial, respectively. Recovery of GLYR activity in purified mitochondria from the Arabidopsis glyr1 mutant, free from cytosolic GLYR1 or plastidial GLYR2 contamination, provided additional support for the targeting of GLYR2 to mitochondria, as well as plastids. The growth of plantlets or roots of various Arabidopsis lines with altered GLYR activity responded differentially to succinic semialdehyde or glyoxylate under chilling conditions. Taken together, these findings highlight the potential regulation of highly conserved plant GLYRs by NADPH/NADP+ ratios in planta, and their roles in the reduction of toxic aldehydes in plants subjected to chilling stress.

  12. Biochemical and Functional Properties of Sardinella (Sardinella aurita By-Product Hydrolysates

    Directory of Open Access Journals (Sweden)

    Ali Bougatef

    2007-01-01

    Full Text Available Fish protein hydrolysates (FPHs with different degrees of hydrolysis (DH of 6.62, 9.31 and 10.16 were prepared from heads and viscera of sardinella (Sardinella aurita by treatment with Alcalase®. The liquid hydrolysates were spray dried. All spray dried by-product hydrolysates contained 73 to 75 % of proteins and low content of lipids. Reversed-phase HPLC profiles showed that low DH hydrolysates contained high hydrophobic peptides and the extent of hydrolysis resulted in an increase of fish hydrophilic peptides. Some functional properties of FPHs were assessed and compared with those of casein or the undigested sardinella protein. Solubility increased while emulsifying capacity and whippability decreased with the increase in the degree of hydrolysis. The product, with a DH of 10.16 %, had an excellent solubility (100 % over a pH range of 6.0–10.0. The antioxidant activity of the hydrolysates was also tested. All FPHs exhibited more than 50 % inhibition of linoleic acid peroxidation. The antioxidant activity of FPH with 10.16 % DH was about 73 % of that of α-tocopherol, a natural antioxidative agent.

  13. Biochemical Properties and Neuroprotective Effects of Compounds in Various Species of Berries

    Directory of Open Access Journals (Sweden)

    Erin Kelly

    2017-12-01

    Full Text Available Several species of berries, such as blueberries (Vaccinium angustifolium and lingonberries (Vaccinium vitis-idaea L., have attracted much scientific attention in recent years, especially due to their reported antioxidant and anti-inflammatory properties. Berries, as with other types of plants, have developed metabolic mechanisms to survive various environmental stresses, some of which involve reactive oxygen species. In addition, the fruits and leaves of berries have high amounts of polyphenols, such as flavonoids, which act as potent antioxidants. These compounds could potentially be beneficial for brain aging and neurodegenerative disorders. There are now several studies documenting the beneficial effects of various berries in cell models of neurotoxicity as well as in vivo models of neurodegenerative disease. In the current review, we discuss the metabolic strategies that plants and animals have developed in order to combat reactive oxygen species. We then discuss issues of bioavailability of various compounds in mammals and provide a synopsis of studies demonstrating the neuroprotective ability of berries and polyphenols. We also summarize findings from our own research group. For example, we have detected various polyphenols in samples of blueberries and lingonberries and have found that the leaves have a much higher antioxidant capacity than the fruits. Extracts from these species have also demonstrated neuroprotective effects in cellular models of toxicity and inflammation, which are being further pursued in animal models.

  14. Combining measurements to estimate properties and characterization extent of complex biochemical mixtures; applications to Heparan Sulfate

    Science.gov (United States)

    Pradines, Joël R.; Beccati, Daniela; Lech, Miroslaw; Ozug, Jennifer; Farutin, Victor; Huang, Yongqing; Gunay, Nur Sibel; Capila, Ishan

    2016-04-01

    Complex mixtures of molecular species, such as glycoproteins and glycosaminoglycans, have important biological and therapeutic functions. Characterization of these mixtures with analytical chemistry measurements is an important step when developing generic drugs such as biosimilars. Recent developments have focused on analytical methods and statistical approaches to test similarity between mixtures. The question of how much uncertainty on mixture composition is reduced by combining several measurements still remains mostly unexplored. Mathematical frameworks to combine measurements, estimate mixture properties, and quantify remaining uncertainty, i.e. a characterization extent, are introduced here. Constrained optimization and mathematical modeling are applied to a set of twenty-three experimental measurements on heparan sulfate, a mixture of linear chains of disaccharides having different levels of sulfation. While this mixture has potentially over two million molecular species, mathematical modeling and the small set of measurements establish the existence of nonhomogeneity of sulfate level along chains and the presence of abundant sulfate repeats. Constrained optimization yields not only estimations of sulfate repeats and sulfate level at each position in the chains but also bounds on these levels, thereby estimating the extent of characterization of the sulfation pattern which is achieved by the set of measurements.

  15. Biochemical properties of Cu/Zn-superoxide dismutase from fungal strain Aspergillus niger 26

    Science.gov (United States)

    Dolashki, Aleksandar; Abrashev, Radoslav; Stevanovic, Stefan; Stefanova, Lilyana; Ali, Syed Abid; Velkova, Ludmila; Hristova, Rumyana; Angelova, Maria; Voelter, Wolfgang; Devreese, Bart; Van Beeumen, Jozef; Dolashka-Angelova, Pavlina

    2008-12-01

    The fungal strain Aspergillus niger produces two superoxide dismutases, Cu/Zn-SOD and Mn-SOD. The primary structure of the Cu/Zn-SOD has been determined by Edman degradation of peptide fragments derived from proteolytic digests. A single chain of the protein, consisting of 153 amino acid residues, reveals a very high degree of structural homology with the amino acid sequences of other Aspergillus Cu/Zn-SODs. The molecular mass of ANSOD, measured by MALDI-MS and ESI-MS, and calculated by its amino acid sequence, was determined to be 15 821 Da. Only one Trp residue, at position 32, and one disulfide bridge were identified. However, neither a Tyr residue nor a carbohydrate chain occupying an N-linkage site (-Asn-Ile-Thr-) were found. Studies on the temperature and pH dependence of fluorescence, and on the temperature dependence of CD spectroscopic properties, confirmed that the enzyme is very stable, which can be explained by the stabilising effect of the disulfide bridge. The enzyme retains about 53% of its activity after incubation for a period of 30 min at 60 °C, and 15% at 85 °C.

  16. PR2ALIGN: a stand-alone software program and a web-server for protein sequence alignment using weighted biochemical properties of amino acids.

    Science.gov (United States)

    Kuznetsov, Igor B; McDuffie, Michael

    2015-05-07

    Alignment of amino acid sequences is the main sequence comparison method used in computational molecular biology. The selection of the amino acid substitution matrix best suitable for a given alignment problem is one of the most important decisions the user has to make. In a conventional amino acid substitution matrix all elements are fixed and their values cannot be easily adjusted. Moreover, most existing amino acid substitution matrices account for the average (dis)similarities between amino acid types and do not distinguish the contribution of a specific biochemical property to these (dis)similarities. PR2ALIGN is a stand-alone software program and a web-server that provide the functionality for implementing flexible user-specified alignment scoring functions and aligning pairs of amino acid sequences based on the comparison of the profiles of biochemical properties of these sequences. Unlike the conventional sequence alignment methods that use 20x20 fixed amino acid substitution matrices, PR2ALIGN uses a set of weighted biochemical properties of amino acids to measure the distance between pairs of aligned residues and to find an optimal minimal distance global alignment. The user can provide any number of amino acid properties and specify a weight for each property. The higher the weight for a given property, the more this property affects the final alignment. We show that in many cases the approach implemented in PR2ALIGN produces better quality pair-wise alignments than the conventional matrix-based approach. PR2ALIGN will be helpful for researchers who wish to align amino acid sequences by using flexible user-specified alignment scoring functions based on the biochemical properties of amino acids instead of the amino acid substitution matrix. To the best of the authors' knowledge, there are no existing stand-alone software programs or web-servers analogous to PR2ALIGN. The software is freely available from http://pr2align.rit.albany.edu.

  17. Theory of electronic and optical properties of nanostructures

    Science.gov (United States)

    Hewageegana, Prabath S.

    "There is plenty of room at the bottom." This bold and prophetic statement from Nobel laureate Richard Feynman back in 1950s at Cal Tech launched the Nano Age and predicted, quite accurately, the explosion in nanoscience and nanotechnology. Now this is a fast developing area in both science and technology. Many think this would bring the greatest technological revolution in the history of mankind. To understand electronic and optical properties of nanostructures, the following problems have been studied. In particular, intensity of mid-infrared light transmitted through a metallic diffraction grating has been theoretically studied. It has been shown that for s-polarized light the enhancement of the transmitted light is much stronger than for p-polarized light. By tuning the parameters of the diffraction grating enhancement can be increased by a few orders of magnitude. The spatial distribution of the transmitted light is highly nonuniform with very sharp peaks, which have the spatial widths about 10 nm. Furthermore, under the ultra fast response in nanostructures, the following two related goals have been proved: (a) the two-photon coherent control allows one to dynamically control electron emission from randomly rough surfaces, which is localized within a few nanometers. (b) the photoelectron emission from metal nanostructures in the strong-field (quasistationary) regime allows coherent control with extremely high contrast, suitable for nanoelectronics applications. To investigate the electron transport properties of two dimensional carbon called graphene, a localization of an electron in a graphene quantum dot with a sharp boundary has been considered. It has been found that if the parameters of the confinement potential satisfy a special condition then the electron can be strongly localized in such quantum dot. Also the energy spectra of an electron in a graphene quantum ring has been analyzed. Furthermore, it has been shown that in a double dot system some

  18. Stability and electronic properties of low-dimensional nanostructures

    Science.gov (United States)

    Guan, Jie

    As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and

  19. Effects of electron beam irradiation on fluoroelastomer properties

    International Nuclear Information System (INIS)

    Giovedi, Claudia; Leitao Junior, Claudio B.; Carvalho, Alvaro A.S.; Pino, Eddy S.; Machado, Luci D.B.

    2005-01-01

    Fluoroelastomer is a polymer usually used as a sealing material due to some excellent properties comparing to other elastomers, such as good resistance to high temperatures and to the attack of chemical substances. The fluoroelastomer used in this work was a commercial product obtained from two monomers, vinylidene and hexafluoropropylene, containing also carbon black and inorganic fillers. The aim of this work was to study the effect of the ionizing radiation of electron beam (EB) on the tensile, hardness and thermal properties of this sealing material obtained by a conventional curing process. The overall doses applied were 10, 25, 50, 75, 100, 125, 150, 175, 200 and 250 kGy. Tension tests showed that the tensile stress at break increases 34 % in the range of radiation dose applied. On the other hand, the total strain decreases considerably, from 347 % to 109 %, with the increase of the radiation dose. Hardness Shore A values increase 15 % in the range of radiation dose studied. Thermogravimetric curves showed that there are no considerable variations on the onset temperatures for all samples in the range of radiation doses applied. These results indicate that EB radiation produces modifications on the fluoroelastomer mechanical properties, but without promoting considerable chain scission. The modifications on the mechanical properties can be related to a better adhesion, induced by radiation, between the fluoroelastomer and the fillers. (author)

  20. Nitrogen additions affect litter quality and soil biochemical properties in a peatland of Northeast China

    Science.gov (United States)

    Song, Yanyu; Song, Changchun; Meng, Henan; Swarzenski, Christopher M.; Wang, Xianwei; Tan, Wenwen

    2017-01-01

    Nitrogen (N) is a limiting nutrient in many peatland ecosystems. Enhanced N deposition, a major component of global climate change, affects ecosystem carbon (C) balance and alters soil C storage by changing plant and soil properties. However, the effects of enhanced N deposition on peatland ecosystems are poorly understood. We conducted a two-year N additions field experiment in a peatland dominated by Eriophorum vaginatum in the Da Xing’an Mountains, Northeast China. Four levels of N treatments were applied: (1) CK (no N added), (2) N1 (6 g N m−2 yr−1), (3) N2 (12 g N m−2 yr−1), and (4) N3 (24 g N m−2  yr−1). Plant and soil material was harvested at the end of the second growing season. N additions increased litter N and phosphorus (P) content, as well as β-glucosidase, invertase, and acid-phosphatase activity, but decreased litter C:N and C:P ratios. Litter carbon content remained unchanged. N additions increased available NH4+–N and NO3−–N as well as total Gram-positive (Gram+), Gram-negative (Gram−), and total bacterial phospholipid fatty acids (PLFA) in shallow soil (0–15 cm depth). An increase in these PLFAs was accompanied by a decrease in soil labile organic C (microbial biomass carbon and dissolved organic carbon), and appeared to accelerate decomposition and reduce the stability of the soil C pool. Invertase and urease activity in shallow soils and acid-phosphatase activity in deep soils (15–30 cm depth) was inhibited by N additions. Together, these findings suggest that an increase in N deposition in peatlands could accelerate litter decomposition and the loss of labile C, as well as alter microbial biomass and function.

  1. The study of the biochemical properties of Nigelia Sativa L. and their use as radiation protectors

    International Nuclear Information System (INIS)

    Rzayev, N.R; Guliyev, N.T.; Kiseleva, T.L; Pavlova, L.A; Bereza, N.S.

    2012-01-01

    Full text : Recently in order to protect organisms from the of radiation effect radio protectors have been applied principally concerning to sulfur compounds, aminothioles and indolilalkins. Due to the long-term exploitations and misuse of soil under man-made factor the area of eroded soils has significantly increased. Consequently, cultivation and pasture areas have decreased. Recently the use of synthetic medicinal preparations has increased in order to meet the demands of people. Race mates are not observed in natural substances. The presence of race mates and isomers in human organism causes different diseases. Therefore its required to set new soils in operation and cultivate highly-productive species. The seeds and seed oil have been used as a diuretic, appetitive, hemorrhagic and anti dandruff therapy in folk medicine. The seeds have also been used traditionally for centuries in the Middle East, Far East, and some Mediterranean and European countries for the treatment of deferent ailments such as diabetes, hypertension, cardiac diseases, hemorrhoids, and sexual diseases and a s an abortifacient. Essential oil plants are potential radio protectors. Many plants are applied according to radio protector features of essential oils. Radiotherapy is one of the most common therapies for treating human cancers. Several studies have indicated that irradiation induces reactive oxygen species which play an important role in radiation damage of the cell. In the scientific literature there results as alcoholic and non-alcoholic beverages have been used to treat burns radioactive substances and their removal from the body. Our progress in the preparation of liqueurs, sadofos, soft drinks from plants, will allow the successful use. Clean oil of sea buck thorn, black cumin and basil have strong radio protective properties. The production of these oils without determinant of impurities has been tested in laboratory conditions, the implementations of this technology

  2. Biochemical and physical kernel properties of a standard maize hybrid in different TopCross™ Blends

    Directory of Open Access Journals (Sweden)

    Jelena Vancetovic

    Full Text Available ABSTRACT A pilot experiment was undertaken in order to examine high oil populations of maize (Zea mays L. to be used as pollinators in TopCross blends with commercial ZP341 standard hybrid. Five high oil populations (HOPs from the Maize Research Institute (MRI gene bank were chosen for this research, according to their high grain oil content, synchrony between silking of ZP341 and anthesis of the populations and good agronomic performances in 2012. Selfing of ZP341 and HOPs, as well as crosses of ZP341 cmsS sterile × HOPs were carried out in 2013. Oil content, fatty acid composition, protein and tryptophan content, and physical characteristics of the obtained kernels were measured. Four HOPs showed significant positive influence on the oil content in the TopCrosses (TC, 16.85 g kg−1 on average. Oleic acid, which is the principal monounsaturated fatty acid, was significantly lower in all HOPs and all TCs, while selfed ZP341 had almost twice the average value typical for standard maize. However, this decrease in TCs was in a narrow range from 1 % (in TC-3 to 5 % (in TC-4 and the oleic content of TCs was on average higher by 60 % compared to the typical standard maize. Different favorable and unfavorable significant changes were detected in fatty acid compositions, protein and tryptophan contents and physical kernel properties for each potential TC combination. Results indicate differences in gene effects present in different TC combinations and underscore the need to examine each potential TC blend by conducting similar simple experiments.

  3. Biochemical Properties of α-Amylase from Midgut of Alphitobius diaperinus (Panzer) (Coleoptera: Tenebrionidae) Larvae.

    Science.gov (United States)

    Cruz, W O; Sinhori, G G C; de Lima, C A R; Pontes, E G

    2018-02-26

    The lesser mealworm, Alphitobius diaperinus (Panzer), is the main insect pest in the poultry industry, thus causing serious damage to production. In this work, the properties of midgut α-amylase from larvae of A. diaperinus were characterized, and its in vitro activity to proteinaceous preparations from different cultivars of common bean (Phaseolus vulgaris) was determined, as well as the amylolitic activity of insects reared on different types of poultry diet. In order to establish some assay conditions, time course and enzyme concentration upon the reaction rate were determined. Product proceeded linearly with time, and the activity was directly proportional to the enzyme concentration. Banding patterns in mildly denaturing electrophoresis showed a single band with apparent molecular weight of 42 kDa. α-Amylase reached optimal temperature at 45°C and pH 5.0 as the optimal one. It maintained 34.6% of the activity after being kept at 60°C for 5 min, and 23%, after 60 min. However, at 80°C, only 14 and 6% remained after 5 and 60 min, respectively. The presence of Ca 2+ and Na + ions decreased the enzyme activity at concentrations higher than 2 and 100 mM, respectively. The activity was significantly inhibited by some proteinaceous extracts from common bean cultivars, and it declined with increasing proteinaceous concentration. No significant difference was observed when the amylolytic activity was determined in A. diaperinus reared on different poultry diets, offered to broilers in the starter, grower, finisher, and layer phases.

  4. Comparing Effects Of GAMMA And Electron Beam Irradiation On Microbiological And Biochemical Characters Of Selected Egyptian Aromatic Herbs

    International Nuclear Information System (INIS)

    FARAG, S.A.; YUSSEF, B.M.; SHAMS EL DIEEN, N.M.; ABDALLA, M.

    2009-01-01

    Selected Egyptian aromatic herbs (AH) which face demand for exporting abroad, such as spearmint (Mentha viridis Linn.), rosemary (Rosmarinus officinalis L.) and marjoram (Origanum majorana L.), were exposed to gamma and electron beam (EB) irradiation at different doses (5 and 10 kGy). The evaluation of irradiation efficiency was based on microbiological and biochemical studies including changes in volatile compounds and antioxidative activity. The microbiological assay revealed presence of high load levels in raw AH with log of total bacteria of rosemary (6.862 cfu.g-1) and spearmint (6.762 cfu.g -1 ) while marjoram was the lowest one (5.771 cfu.g -1 ). The highest levels of the log of total molds and yeast counts were observed in marjoram (5.097 cfu.g -1 ) while the less levels were observed in rosemary and spearmint. Using gamma irradiation was more effective than EB in decontamination of microbes either in reducing numbers to safe levels at 5 kGy or completely elimination at high dose (10 kGy) in all tested samples. Some specific bacteria were present in AH such as Enterococcus faecalis, Bacillus cereus and Clostridium perfringens at different levels whereas the log of E. faecalis was detected only in marjoram and spearmint with heavy load as 4.554 and 3.427 cfu.g -1 , respectively, while rosemary was less than 2 cfu.g -1 . Irradiation with both sources at 5 kGy reduced the count by about 2 log cycles in marjoram and 1 log cycle in spearmint. No colonies of the same microbe were detected at high dose (10 kGy) in all herbs with exception of marjoram. The log of B. cereus contamination was higher in spearmint than marjoram then rosemary. Irradiation of AH at 5 kGy reduced these values whereas high dose (10 kGy) caused complete elimination of B. cereus.GLC analysis of AH volatile oils showed presence of 22 compounds in spearmint included mainly carvon specific smells of spearmint besides monoterpens as α- -pinen (1.6%), Β-pinen (2.06%), limonene (4.75%). Also

  5. Electronic and magnetic properties of MnAu nanoparticles

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O; El moussaoui, H.

    2014-01-01

    Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles

  6. Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Tao; Hong, Jisang, E-mail: hongj@pknu.ac.kr [Department of Physics, Pukyong National University, Busan 608-737 (Korea, Republic of)

    2015-08-07

    We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

  7. Electronic properties of hydrogenated quasi-free-standing graphene

    Energy Technology Data Exchange (ETDEWEB)

    Haberer, D.; Knupfer, M.; Buechner, B. [IFW Dresden (Germany); Petaccia, L. [Elettra Synchrotron Light Laboratory, Sincrotrone Trieste SCpA, Trieste (Italy); Wang, Y.; Quian, H.; Irle, S. [Department of Chemistry, Nagoya University (Japan); Farjam, M. [Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Jafari, S.A. [Institute for Research in Fundamental Sciences (IPM), Tehran (Iran, Islamic Republic of); Department of Physics, Sharif University of Technology, Tehran (Iran, Islamic Republic of); Sachdev, H. [Anorganische Chemie 8.11, Universitaet des Saarlandes, Saarbruecken (Germany); Max-Planck-Institut fuer Polymerforschung, Mainz (Germany); Federov, A.V.; Usachov, D.; Adamchuk, V.K. [St. Petersburg State University, St. Petersburg (Russian Federation); Vyalikh, D.V.; Vilkov, O. [St. Petersburg State University, St. Petersburg (Russian Federation); Institut fuer Festkoerperphysik, TU Dresden (Germany); Liu, X. [Faculty of Physics, University of Vienna (Austria); Grueneis, A. [IFW Dresden (Germany); Faculty of Physics, University of Vienna (Austria)

    2011-11-15

    Tailoring the electronic properties of graphene is of fundamental interest regarding its application in electronic devices. One of the key strategies is chemical functionalization which modifies the {pi}-electron system and thus can induce band gaps. However, in order to control the degree of functionalization it is crucial to know the exact amount of the chemisorbed species. We show with angle-resolved photoemission spectroscopy (ARPES) the formation of a band gap in graphene and estimate the hydrogen coverage from the scattering rate. Using X-ray photoemission spectroscopy (XPS) we identify the chemical environments in hydrogenated graphene and determine the total hydrogen to carbon (H/C)-ratio directly from the spectra. We then compare ARPES and XPS as tools for determining the H/C-ratio and discuss the results from molecular dynamics (MD) simulations. Angle-resolved photoemission spectra of (left panel) pristine graphene intercalated with Au and (right panel) hydrogenated graphene on Au with an estimated H-coverage of 5.8%. Besides the formation of a band gap, a broadening is observable which can be used to determine the H amount. Both spectra show the {pi}-band at the K-point. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  8. The effect of the cytoplasmic tail of influenza C virus CM2 protein on its biochemical properties and intracellular processing.

    Science.gov (United States)

    Shimotai, Yoshitaka; Goto, Takanari; Matsuzaki, Yoko; Muraki, Yasushi; Sugawara, Kanetsu; Hongo, Seiji

    2015-09-01

    CM2 is an integral membrane protein encoded by the influenza C virus M gene. To examine the effects of the cytoplasmic tail of CM2 on its biochemical properties, deletion and substitution mutations were introduced into CM2 cytoplasmic tail at residues 47-115, and the expressed CM2 mutants were investigated. Although the cytoplasmic tail is not essential for the oligomerization of CM2, it may affect the degree of oligomerization. The residues 47-48, 67-69, 73-90 and 113-115 were all required for the proper expression of CM2. Pulse-chase experiments suggest that residues 47-48, 67-69, 73-75 and 79-87 stabilize CM2, thereby affecting CM2 expression. The C-terminal region at residues 61-115 is not essential for CM2 transport to the cell surface, and a 14-amino-acid, but not an 11-amino-acid, cytoplasmic tail is sufficient for the cell surface expression of CM2. These results suggest that either certain amino acid sequences or the length of the CM2 cytoplasmic tail are necessary for the proper conformational maturation, stability, expression level and intracellular transport of CM2.

  9. Soil restoration under pasture after lignite mining - management effects on soil biochemical properties and their relationships with herbage yields

    Energy Technology Data Exchange (ETDEWEB)

    Ross, D.J.; Speir, T.W.; Cowling, J.C.; Feltham, C.W. (DSIR, Lower Hutt (New Zealand))

    1992-01-01

    The recovery of soil biochemical properties under grazed, grass-clover pasture after simulated lignite mining was studied over a 5-year period in a mesic Typic Dystrochrept soil at Waimumu, Southland, New Zealand. Restoration procedures involved four replacement treatments, after A,B and C horizon materials had been separately removed, from all except the control, and stockpiled for 2-3 weeks. Replacement treatment markedly influenced the recovery of herbage production and soil organic C and total N contents, N mineralization, microbial biomass (as indicated by mineral-N flush) and invertase and sulphatase activities. The effectiveness of replacement treatments decreased in the order: 1. control (no stripping or replacement). 2. A,B and C horizon materials replaced in the same order. 3. A,B and C horizon materials each mixed with an equal amount of siltstone overburden and replaced in order, 4. A and B horizon materials mixed before replacing over C horizon materials. Ripping increased herbage production, net N mineralization and microbial biomass. Fertilizer N also stimulated herbage production but depressed clover growth. Increases in soil invertase and, to a lesser extent, sulphatase activity were closely related to changes in herbage production. Microbial biomass increased more rapidly than soil organic C in early stages in the trial. Rates of net N mineralization suggest that N availability would have limited pasture growth.

  10. [Physical properties of f electron systems]: Progress report, February 1987-January 1988

    International Nuclear Information System (INIS)

    Riseborough, P.S.

    1988-01-01

    This paper discusses the progress in research on f electron systems. The major properties discussed in this paper are: magnetic properties, transport properties, heavy fermion superconductivity, and photo-emission spectroscopy

  11. Organic/metal interfaces. Electronic and structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Duhm, Steffen

    2008-07-17

    This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

  12. Electronic properties of thermally formed thin iron oxide films

    International Nuclear Information System (INIS)

    Wielant, J.; Goossens, V.; Hausbrand, R.; Terryn, H.

    2007-01-01

    The oxide layer, present between an organic coating and the substrate, guarantees adhesion of the coating and plays a determinating role in the delamination rate of the organic coating. The purpose of this study is to compare the resistive and semiconducting properties of thermal oxides formed on steel in two different atmospheres at 250 deg. C: an oxygen rich atmosphere, air, and an oxygen deficient atmosphere, N 2 . In N 2 , a magnetite layer grows while in air a duplex oxide film forms composed by an inner magnetite layer and a thin outer hematite scale. The heat treatment for different amounts of time at high temperature was used as method to sample the thickness variation and change in electronic and semiconducting properties of the thermal oxide layers. Firstly, linear voltammetric measurements were performed to have a first insight in the electrochemical behavior of the thermal oxides in a borate buffer solution. Electrochemical impedance spectroscopy in the same buffer combined with the Mott-Schottky analysis were used to determine the semiconducting properties of the thermal oxides. By spectroscopic ellipsometry (SE) and atomic force microscopy (AFM), respectively, the thickness and roughness of the oxide layers were determined supporting the physical interpretation of the voltammetric and EIS data. These measurements clearly showed that oxide layers with different constitution, oxide resistance, flatband potential and doping concentration can be grown by changing the atmosphere

  13. Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method

    Directory of Open Access Journals (Sweden)

    E Ghasemikhah

    2012-03-01

    Full Text Available This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT, employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients (EFGs at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.

  14. Electronic properties of semiconductor surfaces and metal/semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tallarida, M.

    2005-05-15

    This thesis reports investigations of the electronic properties of a semiconductor surface (silicon carbide), a reactive metal/semiconductor interface (manganese/silicon) and a non-reactive metal/semiconductor interface (aluminum-magnesium alloy/silicon). The (2 x 1) reconstruction of the 6H-SiC(0001) surface has been obtained by cleaving the sample along the (0001) direction. This reconstruction has not been observed up to now for this compound, and has been compared with those of similar elemental semiconductors of the fourth group of the periodic table. This comparison has been carried out by making use of photoemission spectroscopy, analyzing the core level shifts of both Si 2p and C 1s core levels in terms of charge transfer between atoms of both elements and in different chemical environments. From this comparison, a difference between the reconstruction on the Si-terminated and the C-terminated surface was established, due to the ionic nature of the Si-C bond. The growth of manganese films on Si(111) in the 1-5 ML thickness range has been studied by means of LEED, STM and photoemission spectroscopy. By the complementary use of these surface science techniques, two different phases have been observed for two thickness regimes (<1 ML and >1 ML), which exhibit a different electronic character. The two reconstructions, the (1 x 1)-phase and the ({radical}3 x {radical}3)R30 -phase, are due to silicide formation, as observed in core level spectroscopy. The growth proceeds via island formation in the monolayer regime, while the thicker films show flat layers interrupted by deep holes. On the basis of STM investigations, this growth mode has been attributed to strain due to lattice mismatch between the substrate and the silicide. Co-deposition of Al and Mg onto a Si(111) substrate at low temperature (100K) resulted in the formation of thin alloy films. By varying the relative content of both elements, the thin films exhibited different electronic properties

  15. Electronic structure and properties of uranyl compounds. Problems of electron-donor conception

    International Nuclear Information System (INIS)

    Glebov, V.A.

    1982-01-01

    Comparison of the series of the ligand mutual substitution in the uranyl compounds with the ligand series of d-elements and with the uranyl ''covalent model'', is made. The data on ionization potentials of the ligand higher valent levels and on the structure of some uranyl nitrate compounds are considered. It is concluded that the mechanism of the ligand effect on the properties of uranyl grouping is more complex, than it is supposed in the traditional representations on the nature of electron-donor interactions in the uranyl compounds

  16. Distinct Properties Underlie Flavin-Based Electron Bifurcation in a Novel Electron Transfer Flavoprotein FixAB from Rhodopseudomonas palustris

    Energy Technology Data Exchange (ETDEWEB)

    King, Paul W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lubner, Carolyn E [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Duan, H. Diessel [University of Kentucky; Tokmina-Lukaszewska, Monika [Montana State University; Gauss, George H. [Montana State University; Bothner, Brian [Montana State University; Peters, John W. [Washington State University; Miller, Anne-Frances [University of Kentucky

    2018-02-09

    A newly-recognized third fundamental mechanism of energy conservation in biology, electron bifurcation, uses free energy from exergonic redox reactions to drive endergonic redox reactions. Flavin-based electron bifurcation furnishes low potential electrons to demanding chemical reactions such as reduction of dinitrogen to ammonia. We employed the heterodimeric flavoenzyme FixAB from the diazotrophic bacterium Rhodopseudomonas palustris to elucidate unique properties that underpin flavin-based electron bifurcation.

  17. Organic and inorganic amendment application on mercury-polluted soils: effects on soil chemical and biochemical properties.

    Science.gov (United States)

    García-Sánchez, Mercedes; Klouza, Martin; Holečková, Zlata; Tlustoš, Pavel; Száková, Jiřina

    2016-07-01

    On the basis of a previous study performed in our laboratory, the use of organic and inorganic amendments can significantly modify the Hg mobility in soil. We have compared the effectiveness of organic and inorganic amendments such as digestate and fly ash, respectively, reducing the Hg mobility in Chernozem and Luvisol soils differing in their physicochemical properties. Hence, the aim of this work was to compare the impact of digestate and fly ash application on the chemical and biochemical parameters in these two mercury-contaminated soils in a model batch experiment. Chernozem and Luvisol soils were artificially contaminated with Hg and then incubated under controlled conditions for 21 days. Digestate and fly ash were applied to both soils in a dose of 10 and 1.5 %, respectively, and soil samples were collected after 1, 7, 14, and 21 days of incubation. The presence of Hg in both soils negatively affected to processes such as nitrification, provoked a decline in the soil microbial biomass C (soil microbial biomass C (MBC)), and the microbial activities (arylsulfatase, and β-glucosaminidase) in both soils. Meanwhile, the digestate addition to Chernozem and Luvisol soils contaminated with Hg improved the soil chemical properties (pH, dissolved organic carbon (DOC), N (Ntot), inorganic-N forms (N-NH4 (+) and N-NO3 (-))), as consequence of high content in C and N contained in digestate. Likewise, the soil MBC and soil microbial activities (dehydrogenase, arylsulfatase, and β-glucosaminidase) were greatly enhanced by the digestate application in both soils. In contrast, fly ash application did not have a remarkable positive effect when compared to digestate in Chernozem and Luvisol soil contaminated with mercury. These results may indicate that the use of organic amendments such as digestate considerably improved the soil health in Chernozem and Luvisol compared with fly ash, alleviating the detrimental impact of Hg. Probably, the chemical properties present in

  18. Electronic Properties of Graphene–PtSe2 Contacts

    KAUST Repository

    Sattar, Shahid

    2017-04-26

    In this article, we study the electronic properties of graphene in contact with monolayer and bilayer PtSe2 using first-principles calculations. It turns out that there is no charge transfer between the components because of the weak van der Waals interaction. We calculate the work functions of monolayer and bilayer PtSe2 and analyze the band bending at the contact with graphene. The formation of an n-type Schottky contact with monolayer PtSe2 and a p-type Schottky contact with bilayer PtSe2 is demonstrated. The Schottky barrier height is very low in the bilayer case and can be reduced to zero by 0.8% biaxial tensile strain.

  19. Electronic properties of graphene nanoribbons: A density functional investigation

    International Nuclear Information System (INIS)

    Kumar, Sandeep; Sharma, Hitesh

    2015-01-01

    Density functional theory calculations have been performed on graphene nano ribbons (GNRs) to investigate the electronic properties as a function of chirality, size and hydrogenation on the edges. The calculations were performed on GNRs with armchair and zigzag configurations with 28, 34, 36, 40, 50, 56, 62, 66 carbon atoms. The structural stability of AGNR and ZGNR increases with the size of nanoribbon where as hydrogenation of GNR tends to lowers their structural stability. All GNRs considered have shown semiconducting behavior with HOMO-LUMO gap decreasing with the increase in the GNR size. The hydrogenation of GNR decreases its HOMO-LUMO gap significantly. The results are in agreement with the available experimental and theoretical results

  20. Tuning of electronic properties of fullerene-oligothiophene layers

    Energy Technology Data Exchange (ETDEWEB)

    Lewandowska, Kornelia [Institute of Molecular Physics, Polish Academy of Sciences, ul. Smoluchowskiego 17, 60-179 Poznań (Poland); Pilarczyk, Kacper, E-mail: kacper.pilarczyk@fis.agh.edu.pl, E-mail: szacilow@agh.edu.pl [Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Podborska, Agnieszka [Faculty of Non-Ferrous Metals, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Kim, Tae-Dong; Lee, Kwang-Sup [Department of Advanced Materials, Hannam University, 305-811 Daejeon (Korea, Republic of); Szaciłowski, Konrad, E-mail: kacper.pilarczyk@fis.agh.edu.pl, E-mail: szacilow@agh.edu.pl [Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland); Faculty of Non-Ferrous Metals, AGH University of Science and Technology, al. A. Mickiewicza 30, 30-059 Kraków (Poland)

    2015-01-26

    Electronic properties of fullerene derivatives containing oligothiophene pendant chain (1–3 thiophene moieties) were investigated using the Kelvin probe technique and quantum chemistry methods. For electrochemical examination of these systems, Langmuir–Blodgett (LB) layers were prepared by the deposition on a gold substrate. The analysis of the experimental data shows that the value of the work function depends strongly on the length of oligothiophene chain. Similar dependence was also found for the surface photovoltage measurements conducted for the layers consisting of multiple LB films of the examined compounds deposited on gold surfaces. The assumption has been made that these changes are associated with the influence of oligothiophene chain on the electrostatic potential distribution near the surface of the sample. The hypothesis was confirmed by the results of DFT calculations, which revealed that the value of Fermi level energy shifts in the opposite direction to the determined work function. The key highlights of this study are as follows: electronic structure tuning by oligothiophene side chain; DFT calculation on fullerene-thiophene system; work function measurements of thin molecular layers.

  1. Electronic transport properties of copper and gold at atomic scale

    Energy Technology Data Exchange (ETDEWEB)

    Mohammadzadeh, Saeideh

    2010-11-23

    The factors governing electronic transport properties of copper and gold atomic-size contacts are theoretically examined in the present work. A two-terminal conductor using crystalline electrodes is adopted. The non-equilibrium Green's function combined with the density functional tight-binding method is employed via gDFTB simulation tool to calculate the transport at both equilibrium and non-equilibrium conditions. The crystalline orientation, length, and arrangement of electrodes have very weak influence on the electronic characteristics of the considered atomic wires. The wire width is found to be the most effective geometric aspect determining the number of conduction channels. The obtained conductance oscillation and linear current-voltage curves are interpreted. To analyze the conduction mechanism in detail, the transmission channels and their decomposition to the atomic orbitals are calculated in copper and gold single point contacts. The presented results offer a possible explanation for the relation between conduction and geometric structure. Furthermore, the results are in good agreement with available experimental and theoretical studies. (orig.)

  2. Electronic and magnetic 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 theoretical study of the electronic and magnetic properties of rhodium-atomic clusters. The lowest energy structures at the semi-empirical level of rhodium clusters are first obtained from a novel global-minimum search algorithm, known as PTMBHGA, where Gupta potential is used to describe the atomic interaction among the rhodium atoms. The structures are then re-optimized at the density functional theory (DFT) level with exchange-correlation energy approximated by Perdew-Burke-Ernzerhof generalized gradient approximation. For the purpose of calculating the magnetic moment of a given cluster, we calculate the optimized structure as a function of the spin multiplicity within the DFT framework. The resultant magnetic moments with the lowest energies so obtained allow us to work out the magnetic moment as a function of cluster size. Rhodium atomic clusters are found to display a unique variation in the magnetic moment as the cluster size varies. However, Rh{sub 4} and Rh{sub 6} are found to be nonmagnetic. Electronic structures of the magnetic ground-state structures are also investigated within the DFT framework. The results are compared against those based on different theoretical approaches available in the literature.

  3. Electronic properties and Compton scattering studies of monoclinic tungsten dioxide

    International Nuclear Information System (INIS)

    Heda, N.L.; Ahuja, Ushma

    2015-01-01

    We present the first ever Compton profile measurement of WO 2 using a 20 Ci 137 Cs γ-ray source. The experimental data have been used to test different approximations of density functional theory in linear combination of atomic orbitals (LCAO) scheme. It is found that theoretical Compton profile deduced using generalized gradient approximation (GGA) gives a better agreement than local density approximation and second order GGA. The computed energy bands, density of states and Mulliken's populations (MP) data confirm a metal-like behavior of WO 2 . The electronic properties calculated using LCAO approach are also compared with those obtained using full potential linearized augmented plane wave method. The nature of bonding in WO 2 is also compared with isoelectronic WX 2 (X=S, Se) compounds in terms of equal-valence-electron-density profiles and MP data, which suggest an increase in ionic character in the order WSe 2 →WS 2 →WO 2 . - Highlights: • Presented first-ever Compton profile (CP) measurements on WO 2 . • Analyzed CP data in terms of LCAO–DFT calculations. • Discussed energy band, DOS and Mulliken's population. • Discussed equally scaled CPs and bonding of isoelectronic WO 2 , WS 2 and WSe 2 . • Reported metallic character and Fermi surface topology of WO 2

  4. Structural and electronic properties of La C[sub 82

    Energy Technology Data Exchange (ETDEWEB)

    Laasonen, K.; Andreoni, W.; Parrinello, M. (Zurich Research Lab., Rueschlikon (Switzerland))

    1992-12-18

    The structural and electronic properties of the La C[sub 82] fullerene have been investigated by means of the Car-Parrinello method, which is based on the local density approximation of the density functional theory. The topological arrangement of the C[sub 82] cage was assumed to be a C[sub 3v] symmetry isomer. Three configurations were considered, one with the lanthanum atom at the center of the cluster, one with it along the threefold axis, and one with it at a low-symmetry, highly coordinated site. The structure was fully relaxed and it was found that the last of these configurations is energetically preferred. In this position, the lanthanum atom is nearly in a La[sup 3+] state and the unpaired electron is somewhat delocalized on the cage, in agreement with available experimental data. This arrangement suggests that the chemical shifts of the 5s and 5p lanthanum states can be used as a structural probe and as a way of further validating this picture. It is argued that this conclusion is not affected by the assumed fullerene structure.

  5. Edge effects on the electronic properties of phosphorene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Xihong, E-mail: xihong.peng@asu.edu [School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States); Copple, Andrew [Department of Physics, Arizona State University, Tempe, Arizona 85287 (United States); Wei, Qun [School of Letters and Sciences, Arizona State University, Mesa, Arizona 85212 (United States); School of Physics and Optoelectronic Engineering, Xidian University, Xi' an 710071 (China)

    2014-10-14

    Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the p{sub z} orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.

  6. Electronic properties of carbon nanotubes complexed with a DNA nucleotide.

    Science.gov (United States)

    Chehelamirani, Morteza; da Silva, Maurício C; Salahub, Dennis R

    2017-03-08

    Electronic properties of carbon nanotubes (CNTs) play an important role in their interactions with nano-structured materials. In this work, interactions of adenosine monophosphate (AMP), a DNA nucleotide, with metallic and semi-conducting CNTs are studied using the density functional tight binding (DFTB) method. The electronic structure of semi-conducting CNTs was found to be changed as they turned to metallic CNTs in a vacuum upon interaction with the nucleotide while metallic CNTs remain metallic. Specifically, the band gap of semi-conducting CNTs was decreased by 0.79 eV on average while nearly no change was found in the metallic tubes. However, our investigations showed that the presence of explicit water molecules prevents the metallicity change and only small changes in the CNT band gap occur. According to our charge analysis, the average negative charge accumulated on CNTs upon interaction with the AMP was determined to be 0.77 e in a vacuum while it was 0.03 e in solution. Therefore, it is essential to include explicit water molecules in simulating complexes formed by DNA nucleotides and CNTs which were ignored in several past studies performed using quantum mechanical approaches.

  7. Optical and electronic properties of semiconducting Sn2S3

    Science.gov (United States)

    Singh, David J.

    2016-07-01

    We report the electronic and optical properties of Sn2S3 as obtained from first principles calculations with the modified Becke-Johnson potential. The electronic structure shows that Sn occurs in both divalent and tetravalent forms. The fundamental band gap of 0.82 eV is indirect. The direct gap is 0.97 eV, but the onset of strong optical absorption is much higher at ˜1.75 eV. This is as a consequence of the Sn2+ s and Sn4+ s characters of the valence and conduction band extrema, respectively. We also find strong and different anisotropies for conduction in p- and n-type Sn2S3. This should be taken into account in device structures in order to obtain efficient charge collection. The thermopowers are reasonably high for both p- and n-type materials. p-type Sn2S3 shows complex corrugated isosurface sections, while the n-type material shows multiple band extrema.

  8. Biochemical characterization and anti-inflammatory properties of an isothiocyanate-enriched moringa (Moringa oleifera) seed extract.

    Science.gov (United States)

    Jaja-Chimedza, Asha; Graf, Brittany L; Simmler, Charlotte; Kim, Youjin; Kuhn, Peter; Pauli, Guido F; Raskin, Ilya

    2017-01-01

    Moringa oleifera Lam. is a tropical plant, used for centuries as food and traditional medicine. The aim of this study was to develop, validate and biochemically characterize an isothiocyanate-enriched moringa seed extract (MSE), and to compare the anti-inflammatory effects of MSE-containing moringa isothiocyanate-1 (MIC-1) with a curcuminoid-enriched turmeric extract (CTE), and a material further enriched in its primary phytochemical, curcumin (curcumin-enriched material; CEM). MSE was prepared by incubating ground moringa seeds with water to allow myrosinase-catalyzed enzymatic formation of bioactive MIC-1, the predominant isothiocyanate in moringa seeds. Optimization of the extraction process yielded an extract of 38.9% MIC-1. Phytochemical analysis of MSE revealed the presence of acetylated isothiocyanates, phenolic glycosides unique to moringa, flavonoids, fats and fatty acids, proteins and carbohydrates. MSE showed a reduction in the carrageenan-induced rat paw edema (33% at 500 mg/kg MIC-1) comparable to aspirin (27% at 300 mg/kg), whereas CTE did not have any significant effect. In vitro, MIC-1 at 1 μM significantly reduced the production of nitric oxide (NO) and at 5 μM, the gene expression of LPS-inducible nitric oxide synthase (iNOS) and interleukins 1β and 6 (IL-1β and IL-6), whereas CEM did not show any significant activity at all concentrations tested. MIC-1 (10μM) was also more effective at upregulating the nuclear factor (erythroid-derived 2)-like 2 (Nrf2) target genes NAD(P)H:quinone oxidoreductase 1 (NQO1), glutathione S-transferase pi 1 (GSTP1), and heme oxygenase 1 (HO1) than the CEM. Thus, in contrast to CTE and CEM, MSE and its major isothiocyanate MIC-1 displayed strong anti-inflammatory and antioxidant properties in vivo and in vitro, making them promising botanical leads for the mitigation of inflammatory-mediated chronic disorders.

  9. In vivo biochemical and gene expression analyses of the antioxidant activities and hypocholesterolaemic properties of Tamarindus indica fruit pulp extract.

    Directory of Open Access Journals (Sweden)

    Chor Yin Lim

    Full Text Available BACKGROUND: Tamarindus indica (T. indica is a medicinal plant with many biological activities including anti-diabetic, hypolipidaemic and anti-bacterial activities. A recent study demonstrated the hypolipidaemic effect of T. indica fruit pulp in hamsters. However, the biochemical and molecular mechanisms responsible for these effects have not been fully elucidated. Hence, the aims of this study were to evaluate the antioxidant activities and potential hypocholesterolaemic properties of T. indica, using in vitro and in vivo approaches. METHODOLOGY/PRINCIPAL FINDINGS: The in vitro study demonstrated that T. indica fruit pulp had significant amount of phenolic (244.9 ± 10.1 mg GAE/extract and flavonoid (93.9 ± 2.6 mg RE/g extract content and possessed antioxidant activities. In the in vivo study, hamsters fed with high-cholesterol diet for ten weeks showed elevated serum triglyceride, total cholesterol, HDL-C and LDL-C levels. Administration of T. indica fruit pulp to hypercholesterolaemic hamsters significantly lowered serum triglyceride, total cholesterol and LDL-C levels but had no effect on the HDL-C level. The lipid-lowering effect was accompanied with significant increase in the expression of Apo A1, Abcg5 and LDL receptor genes and significant decrease in the expression of HMG-CoA reductase and Mtp genes. Administration of T. indica fruit pulp to hypercholesterolaemic hamsters also protected against oxidative damage by increasing hepatic antioxidant enzymes, antioxidant activities and preventing hepatic lipid peroxidation. CONCLUSION/SIGNIFICANCE: It is postulated that tamarind fruit pulp exerts its hypocholesterolaemic effect by increasing cholesterol efflux, enhancing LDL-C uptake and clearance, suppressing triglyceride accumulation and inhibiting cholesterol biosynthesis. T. indica fruit pulp has potential antioxidative effects and is potentially protective against diet-induced hypercholesterolaemia.

  10. In vivo biochemical and gene expression analyses of the antioxidant activities and hypocholesterolaemic properties of Tamarindus indica fruit pulp extract.

    Science.gov (United States)

    Lim, Chor Yin; Mat Junit, Sarni; Abdulla, Mahmood Ameen; Abdul Aziz, Azlina

    2013-01-01

    Tamarindus indica (T. indica) is a medicinal plant with many biological activities including anti-diabetic, hypolipidaemic and anti-bacterial activities. A recent study demonstrated the hypolipidaemic effect of T. indica fruit pulp in hamsters. However, the biochemical and molecular mechanisms responsible for these effects have not been fully elucidated. Hence, the aims of this study were to evaluate the antioxidant activities and potential hypocholesterolaemic properties of T. indica, using in vitro and in vivo approaches. The in vitro study demonstrated that T. indica fruit pulp had significant amount of phenolic (244.9 ± 10.1 mg GAE/extract) and flavonoid (93.9 ± 2.6 mg RE/g extract) content and possessed antioxidant activities. In the in vivo study, hamsters fed with high-cholesterol diet for ten weeks showed elevated serum triglyceride, total cholesterol, HDL-C and LDL-C levels. Administration of T. indica fruit pulp to hypercholesterolaemic hamsters significantly lowered serum triglyceride, total cholesterol and LDL-C levels but had no effect on the HDL-C level. The lipid-lowering effect was accompanied with significant increase in the expression of Apo A1, Abcg5 and LDL receptor genes and significant decrease in the expression of HMG-CoA reductase and Mtp genes. Administration of T. indica fruit pulp to hypercholesterolaemic hamsters also protected against oxidative damage by increasing hepatic antioxidant enzymes, antioxidant activities and preventing hepatic lipid peroxidation. It is postulated that tamarind fruit pulp exerts its hypocholesterolaemic effect by increasing cholesterol efflux, enhancing LDL-C uptake and clearance, suppressing triglyceride accumulation and inhibiting cholesterol biosynthesis. T. indica fruit pulp has potential antioxidative effects and is potentially protective against diet-induced hypercholesterolaemia.

  11. Human dehydrogenase/reductase (SDR family) member 8 (DHRS8): a description and evaluation of its biochemical properties.

    Science.gov (United States)

    Lundová, Tereza; Štambergová, Hana; Zemanová, Lucie; Svobodová, Markéta; Havránková, Jana; Šafr, Miroslav; Wsól, Vladimír

    2016-01-01

    Dehydrogenase/reductase (SDR family) member 8 (DHRS8, SDR16C2) belongs to the short-chain dehydrogenase/reductase (SDR) superfamily, one of the largest enzyme groups. In addition to the well-known members which participate in the metabolism of important eobiotics and xenobiotics, this superfamily contains many poorly characterized proteins. DHRS8 is a member of the Multisubstrate NADP(H)-dependent SDR16C family, which generally contains insufficiently described enzymes. Despite the limited knowledge about DHRS8, preliminary indicators have emerged regarding its significant function in the modulation of steroidal activity, at least in the case of 3α-adiol, lipid metabolism and detoxification. The aim of this study was to describe additional biochemical properties of DHRS8 and to unify knowledge about this enzyme. The DHRS8 was prepared in recombinant form and its membrane topology in the endoplasmic reticulum as an integral protein with cytosolic orientation was demonstrated. The enzyme participates in the NAD(+)-dependent oxidation of steroid hormones as β-estradiol and testosterone in vitro; apparent K m and V max values were 39.86 µM and 0.80 nmol × mg(-1) × min(-1) for β-estradiol and 1207.29 µM and 3.45 nmol × mg(-1) × min(-1) for testosterone. Moreover, synthetic steroids (methyltestosterone and nandrolone) used as anabolics as well as all-trans-retinol were for the first time identified as substrates of DHRS8. This knowledge of its in vitro activity together with a newly described expression pattern at the protein level in tissues involved in steroidogenesis (adrenal gland and testis) and detoxification (liver, lung, kidney and small intestine) could suggest a potential role of DHRS8 in vivo.

  12. Biochemical characterization and anti-inflammatory properties of an isothiocyanate-enriched moringa (Moringa oleifera seed extract.

    Directory of Open Access Journals (Sweden)

    Asha Jaja-Chimedza

    Full Text Available Moringa oleifera Lam. is a tropical plant, used for centuries as food and traditional medicine. The aim of this study was to develop, validate and biochemically characterize an isothiocyanate-enriched moringa seed extract (MSE, and to compare the anti-inflammatory effects of MSE-containing moringa isothiocyanate-1 (MIC-1 with a curcuminoid-enriched turmeric extract (CTE, and a material further enriched in its primary phytochemical, curcumin (curcumin-enriched material; CEM. MSE was prepared by incubating ground moringa seeds with water to allow myrosinase-catalyzed enzymatic formation of bioactive MIC-1, the predominant isothiocyanate in moringa seeds. Optimization of the extraction process yielded an extract of 38.9% MIC-1. Phytochemical analysis of MSE revealed the presence of acetylated isothiocyanates, phenolic glycosides unique to moringa, flavonoids, fats and fatty acids, proteins and carbohydrates. MSE showed a reduction in the carrageenan-induced rat paw edema (33% at 500 mg/kg MIC-1 comparable to aspirin (27% at 300 mg/kg, whereas CTE did not have any significant effect. In vitro, MIC-1 at 1 μM significantly reduced the production of nitric oxide (NO and at 5 μM, the gene expression of LPS-inducible nitric oxide synthase (iNOS and interleukins 1β and 6 (IL-1β and IL-6, whereas CEM did not show any significant activity at all concentrations tested. MIC-1 (10μM was also more effective at upregulating the nuclear factor (erythroid-derived 2-like 2 (Nrf2 target genes NAD(PH:quinone oxidoreductase 1 (NQO1, glutathione S-transferase pi 1 (GSTP1, and heme oxygenase 1 (HO1 than the CEM. Thus, in contrast to CTE and CEM, MSE and its major isothiocyanate MIC-1 displayed strong anti-inflammatory and antioxidant properties in vivo and in vitro, making them promising botanical leads for the mitigation of inflammatory-mediated chronic disorders.

  13. Biochemical assessment of the hibernator skeletal muscle properties in search of a potential countermeasure against muscle atrophy in space microgravity

    Science.gov (United States)

    Lee, K.; Park, J. Y.; Gwag, T.; Yoo, W.; Choi, I.

    Mammalian skeletal muscle undergoes significant loss of mass and tension capacity during spaceflight or hindlimb suspension This is contrasted by observed features of hibernators in that muscle mass and contractility remain fairly unchanged during a prolonged period of dormancy In an effort of finding potential countermeasure against muscle atrophy in space microgravity we thereby investigated the biochemical properties of the pectoral muscle in a winter-hibernating bat Murina leucogaster Two-dimensional electrophoresis on overall muscle proteins and western blot analysis on heat shock proteins HSP 60 kD 70 kD and 90 kD were conducted to compare levels of myofiber proteins and the stress responsive chaperone molecules in winter-hibernation WH versus summer-active bats SA No seasonal difference was found in the ratio of muscle mass to body mass for the pectoral muscles confirming similar results in previous reports Among more than thirty proteins identified only 14 of the proteins showed significant reduction in the level for WH compared to SA The level of HSP60 and HSP90 in WH were 63 and 71 that in SA respectively P quad 0 05 whereas that of HSP70 was not different between the two groups However when the WH were forced to arouse for 40 min from hibernation the level of HSP70 increased 1 4-fold and 1 51-fold that of WH and SA respectively while the level of HSP90 increased 1 57-fold that of WH These results suggest that the levels of many key contractile and regulatory proteins were retained during

  14. Structural and electronic properties of hybrid silicon-germanium nanosheets

    Directory of Open Access Journals (Sweden)

    F. L. Pérez Sánchez

    2014-12-01

    Full Text Available Using first principles molecular calculations, based on the Density Functional Theory (DFT, structural and electronic properties of hybrid graphene—like silicon—germanium circular nanosheets of hexagonal symmetry are investigated. The exchange—correlation functional of Perdew—Wang (PW in the local spin density approximation (LSDA based on the pseudopotentials of Dolg—Bergnre is applied. The finite extension nanosheets are represented by the CnHm—like cluster model with mono—hydrogenated armchair edges. Changes of the physicochemical properties were analyzed to learn on the chemical composition. We have obtained that the corrugation of the hybrid nanosheets is maintained (with respect to the pristine nanosheets of Ge and Si and is more pronounced when there is a high percentage of germanium. Moreover, hybrid nanosheets have ionic bonds (polarity in the interval from 0.18 to 0.77 D and exhibit a semimetal behavior. Three types of chemical compositions are considered: 1 the one—one relationship, 2 formation of Ge dimers and 3 formation of Ge hexagons. In each case it is observed an increase in the chemical reactivity. Finally, analyzing the work function we conclude that in cases 1 and 2 the chemical compositions improve the efficiency of the field emission and thereby they could expand the scope of nanotechnology applications.

  15. Geometry, electronic structures and optical properties of phosphorus nanotubes

    International Nuclear Information System (INIS)

    Hu, Tao; Hashmi, Arqum; Hong, Jisang

    2015-01-01

    Using a first principles approach, we investigated the geometry, electronic structures, and optical properties of phosphorus nanotubes (PNTs). Two possible 1D configurations, the so-called α-PNTs and β-PNTs, are proposed, which are structurally related to blue and black phosphorus monolayers, respectively. Hereby, we predict that both armchair and zigzag geometries can be synthesized in α-PNTs, but the zigzag form of β-PNT is highly unfavorable because of large strain and conformation energies. The band gap of α-PNTs is expected to be ∼2.67 eV, and this is insensitive to the chirality when the tube’s inner diameter is larger than 1.3 nm, while the armchair β-PNTs have a much smaller band gap. Interestingly, we find nearly flat band structures in the zigzag α-PNT system. This may indicate that an excited particle–hole pair has a huge effective mass. We also find asymmetric optical properties with respect to the polarization direction. The armchair α-PNT for parallel polarization shows a large refractive index of 2.6 near the ultraviolet wavelength, and also we find that the refractive index can be even smaller than 1 in certain frequency ranges. The zigzag tubes show very weak reflectivity for parallel polarization, while the armchair tube displays high reflectivity. (paper)

  16. Electronic properties of graphene nanoribbons with periodically hexagonal nanoholes

    Science.gov (United States)

    Tian, W.; Zeng, Y. C.; Zhang, Z. H.

    2013-08-01

    By using the first-principles method based on the density-functional theory, electronic properties of graphene nanoribbons punched with periodic nanoholes (GNRPNHs) are studied systematically. It has been shown that the zigzag-edge GNRPNH at the nonmagnetic state is always metal regardless of neck widths, but its metallic properties is obviously weakened due to nanohole effects, and at the anti-ferromagnetic states, its spin degeneracy still remains and the energy gap has only a smaller change. While for armchair-edge GNRPNHs, the situations are complicated. As compared with the perfect AGNRs, their band gaps become smaller or larger depending on the ribbon widths satisfying W = 3p + 1, 3p, or 3p - 1. The analysis in depth shows that underlying origins are closely related to the width and edge shape (zigzag or armchair) of the neck subprime nanoribbon and edge subprime nanoribbon, which leads to the different quantum confinement effect. And also shown is the phenomenon of the odd-even oscillation for the band gap with the change of the neck width. These findings presented here provide theoretical references for experimentally punching desirable periodic nanoholes on the graphene nanoribbons to meet the special characteristics requirements of nanodevices.

  17. Magnetic and electronic properties of porphyrin-based molecular nanowires

    Directory of Open Access Journals (Sweden)

    Jia-Jia Zheng

    2016-01-01

    Full Text Available Using spin-polarized density functional theory calculations, we performed theoretical investigations on the electronic and magnetic properties of transition metal embedded porphyrin-based nanowires (TM-PNWs, TM = Cr, Mn, Co, Ni, Cu, and Zn. Our results indicate that Ni-PNW and Zn-PNW are nonmagnetic while the rest species are magnetic, and the magnetic moments in TM-PNWs and their corresponding isolated monomer structures are found to be the same. In addition, the spin coupling in the magnetic nanowires can be ignored leading to their degenerate AFM and FM states. These results can be ascribed to the weak intermetallic interactions because of the relatively large distances between neighbor TM atoms. Among all TM-PNW structures considered here, only Mn-PNW shows a half-metallic property while the others are predicted to be semiconducting. The present work paves a new way of obtaining ferromagnetic porphyrin-based nanowires with TM atoms distributed separately and orderly, which are expected to be good candidates for catalysts, energy storage and molecular spintronics.

  18. Electronic properties of topological insulator candidate CaAgAs

    Science.gov (United States)

    Nayak, Jayita; Kumar, Nitesh; Wu, Shu-Chun; Shekhar, Chandra; Fink, Jӧrg; Rienks, Emile D. L.; Fecher, Gerhard H.; Sun, Yan; Felser, Claudia

    2018-01-01

    The topological phases of matter provide the opportunity to observe many exotic properties, such as the existence of 2D topological surface states in the form of Dirac cones in topological insulators and chiral transport through the open Fermi arc in Weyl semimetals. However, these properties affect the transport characteristics and, therefore, may be useful for applications only if the topological phenomena occur near the Fermi level. CaAgAs is a promising candidate for which the ab initio calculations predict line-nodes at the Fermi energy. However, the compound transforms into a topological insulator on considering spin–orbit interaction. In this study, we investigated the electronic structure of CaAgAs with angle-resolved photoemission spectroscopy (ARPES), ab initio calculations, and transport measurements. The results from ARPES show that the bulk valence band crosses the Fermi energy at the Γ-point. The measured band dispersion matches the ab initio calculations closely when shifting the Fermi energy in the calculations by  ‑0.5 eV. The ARPES results are in good agreement with transport measurements, which show abundant p-type carriers.

  19. Electronic properties of disordered Weyl semimetals at charge neutrality

    Science.gov (United States)

    Holder, Tobias; Huang, Chia-Wei; Ostrovsky, Pavel M.

    2017-11-01

    Weyl semimetals have been intensely studied as a three-dimensional realization of a Dirac-like excitation spectrum where the conduction bands and valence bands touch at isolated Weyl points in momentum space. Like in graphene, this property entails various peculiar electronic properties. However, recent theoretical studies have suggested that resonant scattering from rare regions can give rise to a nonzero density of states even at charge neutrality. Here, we give a detailed account of this effect and demonstrate how the semimetallic nature is suppressed at the lowest scales. To this end, we develop a self-consistent T -matrix approach to investigate the density of states beyond the limit of weak disorder. Our results show a nonvanishing density of states at the Weyl point, which exhibits a nonanalytic dependence on the impurity density. This unusually strong effect of rare regions leads to a revised estimate for the conductivity close to the Weyl point and emphasizes possible deviations from semimetallic behavior in dirty Weyl semimetals at charge neutrality even with very low impurity concentration.

  20. Contrast-Enhanced CT using a Cationic Contrast Agent Enables Non-Destructive Assessment of the Biochemical and Biomechanical Properties of Mouse Tibial Plateau Cartilage

    OpenAIRE

    Lakin, Benjamin A.; Patel, Harsh; Holland, Conor; Freedman, Jonathan D.; Shelofsky, Joshua S.; Snyder, Brian D.; Stok, Kathryn S.; Grinstaff, Mark W.

    2016-01-01

    Mouse models of osteoarthritis (OA) are commonly used to study the disease’s pathogenesis and efficacy of potential treatments. However, measuring the biochemical and mechanical properties of articular cartilage in these models currently requires destructive and time-consuming histology and mechanical testing. Therefore, we examined the feasibility of using contrast-enhanced CT (CECT) to rapidly and non-destructively image and assess the glycosaminoglycan (GAG) content. Using three ex vivo C5...

  1. Effect of contrasting crop rotation systems on soil chemical and biochemical properties and plant root growth in organic farming: First results

    OpenAIRE

    Elga Monaci; Serena Polverigiani; Davide Neri; Michele Bianchelli; Rodolfo Santilocchi; Marco Toderi; Paride D'Ottavio; Costantino Vischetti

    2017-01-01

    Organic farming is claimed to improve soil fertility. Nonetheless, among organic practices, net C-inputs may largely vary in amount and composition and produce different soil conditions for microbial activity and plant-root system adaptation and development. In this study, we hypothesised that, in the regime of organic agriculture, soil chemical and biochemical properties can substantially differ under contrasting crop rotation systems and produce conditions of soil fertility to which the pla...

  2. Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

    Science.gov (United States)

    Huang, Shouting

    Reduced-dimensional materials have attracted tremendous attention because of their new physics and exotic properties, which are of great interests for fundamental science. More importantly, the manipulation and engineering of matter on an atomic scale yield promising applications for many fields including nanoelectronics, nanobiotechnology, environments, and renewable energy. Because of the unusual quantum confinement and enhanced surface effect of reduced-dimensional materials, traditional empirical models suffer from necessary but unreliable parameters extracted from previously-studied bulk materials. In this sense, quantitative, parameter-free approaches are highly useful for understanding properties of reduced-dimensional materials and, furthermore, predicting their novel applications. The first-principles density functional theory (DFT) is proven to be a reliable and convenient tool. In particular, recent progress in many-body perturbation theory (MBPT) makes it possible to calculate excited-state properties, e.g., quasiparticle (QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles calculations based on DFT and MBPT to systematically study fundamental properties of typical reduced-dimensional semiconductors, i.e., the electronic structure, phonons, and optical excitations of core-shell nanowires (NWs) and graphene-like two-dimensional (2D) structures of current interests. First, I present first-principles studies on how to engineer band alignments of nano-sized radial heterojunctions, Si/Ge core-shell NWs. Our calculation reveals that band offsets in these one-dimensional (1D) nanostructures can be tailored by applying axial strain or varying core-shell sizes. In particular, the valence band offset can be efficiently tuned across a wide range and even be diminished via applied strain. Two mechanisms contribute to this tuning of band offsets. Furthermore, varying the

  3. Nanostructured hybrid films containing nanophosphor: Fabrication and electronic spectral properties

    International Nuclear Information System (INIS)

    Camacho, S.A.; Aoki, P.H.B.; Constantino, C.J.L.; Aroca, R.F.; Pires, A.M.

    2012-01-01

    Highlights: ► Hybrid film containing the cationic polyelectrolyte PAH and Y 2 O 3 : Er, Yb nanophosphor. ► LbL film growth was monitored by absorbance x concentration in UV–Vis absorption. ► FTIR indicated existence of secondary interactions between PAH – nanophosphor layers. ► The morphology and the spatial distribution of the LbL film were analyzed by Raman. ► We observed intense electronic emission lines from doping ions in the micro-Raman. - Abstract: The intensive research of the optical properties of rare-earth ions is due to the high quantum efficiency of their emission, very narrow bands, and excellent fluorescence monochromaticity. The photoluminescence data presented here show that the nanophosphor remains a green emitter in Layer-by-Layer (LbL) films leading to potential application in optical devices or biological labeling. The LbL technique, an established method for thin film fabrication with molecular architecture control, is used in the manufacture of a hybrid film containing the cationic polyelectrolyte poly (allylamine hydrochloride) (PAH) and Y 2 O 3 : Er, Yb nanophosphor. The spectroscopic properties of this luminescent nanomaterial are extracted from the spectral data of the powder, cast film and LbL films. The growth of the LbL film was monitored by absorbance versus concentration plots in ultraviolet–visible (UV–Vis) absorption spectroscopy. The presence of both PAH and nanophosphor in the LbL film was confirmed by Fourier transform infrared (FTIR) absorption spectroscopy. The FTIR data also ruled out the existence of chemical interactions between the PAH and nanophosphor layers, which means that secondary interactions (like Van der Waals forces) might be the driving forces for LbL film growth. The morphology and the spatial distribution of the LbL film components along the film surface were probed with micrometer spatial resolution combining optical microscopy and Raman mapping. In addition, the observation of intense

  4. Chemical and electronic properties of Fe/MgO/Ge heterostructures for spin electronics

    Energy Technology Data Exchange (ETDEWEB)

    Petti, D; Cantoni, M; Rinaldi, C; Bertacco, R, E-mail: matteo.cantoni@polimi.it [LNESS, Dipartimento di Fisica - Politecnico di Milano, Via Anzani 42, 22100 Como (Italy)

    2011-04-01

    We report on the chemical and electronic properties of epitaxial Fe/MgO/Ge(001) heterostructures probed by X-ray Photoemission Spectroscopy. At variance with the Fe/MgO/Fe system, annealing at 570 K produces a sizable interdiffusion at the upper Fe/MgO interface, while at 470 K this process is inhibited. The XPS analysis of band alignment in heterostructures annealed at 470 K grown onto an intrinsic Ge substrate indicates that the Fermi level is placed at the center of the MgO gap and that the Schottky barrier height is 0.35{+-}0.1 eV, thus indicating a partial depinning of the Fermi level.

  5. Electronic and Thermal Properties of Puckered Orthorhombic Materials

    Science.gov (United States)

    Fei, Ruixiang

    Puckered orthorhombic crystals, such as black phosphorus and group IV monochalcogenides, are attracting tremendous attention because of their new exotic properties, which are of great interests for fundamental science and novel applications. Unlike those well studied layered hexagonal materials such as graphene and transition metal dichalcogenides, the puckered orthorhombic crystals possess highly asymmetrical in-plane crystal structures. Understanding the unique properties emerginge from their low symmetries is an intriguing and useful process, which gives insight into experimental observation and sheds light on manipulating their properties. In this thesis, we study and predict various properties of orthorhombic materials by using appropriate theoretical techniques such as first-principles calculations, Monte-Carlo simulations, and k · p models. In the first part of the thesis, we deal with the anisotropic electric and thermal properties of a typical puckered orthorhombic crystal, black phosphorus. We first study the electric properties in monolayer and few-layer black phosphorus, where the unique, anisotropic electrical conductance is founded. Furthermore, we find that the anisotropy of the electrical conductance can be rotated by 90° through applying appropriate uniaxial or biaxial strain. Beyond electrical conductance, we, for the first time, predict that the thermal conductance of black phosphorus is also anisotropic and, particularly, the preferred conducting direction is perpendicular to the preferred electrical conducting direction. Within the reasonable estimation regime, the thermoelectric figure of merit (ZT) ultimately reaches 1 at room temperature using only moderate doping. The second part of this thesis focuses on the electronic polarization of non-centrosymmetric puckered materials-group IV monochalcogenide. We propose that monolayer group IV monochalcogenides are a new class of two-dimensional (2D) ferroelectric materials with spontaneous in

  6. Molecular Data for a Biochemical Model of DNA Radiation Damage: Electron Impact Ionization and Dissociative Ionization of DNA Bases and Sugar-Phosphate Backbone

    Science.gov (United States)

    Dateo, Christopher E.; Fletcher, Graham D.

    2004-01-01

    As part of the database for building up a biochemical model of DNA radiation damage, electron impact ionization cross sections of sugar-phosphate backbone and DNA bases have been calculated using the improved binary-encounter dipole (iBED) model. It is found that the total ionization cross sections of C3'- and C5'-deoxyribose-phospate, two conformers of the sugar-phosphate backbone, are close to each other. Furthermore, the sum of the ionization cross sections of the separate deoxyribose and phosphate fragments is in close agreement with the C3'- and C5'-deoxyribose-phospate cross sections, differing by less than 10%. Of the four DNA bases, the ionization cross section of guanine is the largest, then in decreasing order, adenine, thymine, and cytosine. The order is in accordance with the known propensity of oxidation of the bases by ionizing radiation. Dissociative ionization (DI), a process that both ionizes and dissociates a molecule, is investigated for cytosine. The DI cross section for the formation of H and (cytosine-Hl)(+), with the cytosine ion losing H at the 1 position, is also reported. The threshold of this process is calculated to be 17.1 eV. Detailed analysis of ionization products such as in DI is important to trace the sequential steps in the biochemical process of DNA damage.

  7. Hemostatic properties of the free-electron laser

    International Nuclear Information System (INIS)

    Cram, G.P. Jr.; Copeland, M.L.

    1998-01-01

    We have investigated the hemostatic properties of the free-electron laser (FEL) and compared these properties to the most commonly used commercial lasers in neurosurgery, CO 2 and Nd:YAG, using an acute canine model. Arterial and venous vessels, of varying diameters from 0.1 to 1.0 mm, were divided with all three lasers. Analysis of five wavelengths of the FEL (3.0, 4.5, 6.1, 6.45, and 7.7 microns) resulted in bleeding without evidence of significant coagulation, regardless of whether the vessel was an artery or vein. Hemorrhage from vessels less than 0.4 mm diameter was subsequently easily controlled with Gelfoam registered (topical hemostatic agent) alone, whereas larger vessels required bipolar electrocautery. No significant charring, or contraction of the surrounding parenchyma was noted with any of the wavelengths chosen from FEL source. The CO 2 laser, in continuous mode, easily coagulated vessels with diameters of 4 mm and less, while larger vessels displayed significant bleeding requiring bipolar electrocautery for control. Tissue charring was noted with application of the CO 2 laser. In super pulse mode, the CO 2 laser exhibited similar properties, including significant charring of the surrounding parenchyma. The Nd:YAG coagulated all vessels tested up to 1.4 mm, which was the largest diameter cortical artery found, however this laser displayed significant and extensive contraction and retraction of the surrounding parenchyma. In conclusion, the FEL appears to be a poor hemostatic agent. Our results did not show any benefit of the FEL over current conventional means of achieving hemostasis. However, control of hemorrhage was easily achieved with currently used methods of hemostasis, namely Gelfoam registered or bipolar electrocuatery. Although only cortical vessels in dogs were tested, we feel this data can be applied to all animals, including humans, and the peripheral, as well as central, vasculature, as our data on the CO 2 and Nd:YAG appear to closely

  8. Electronic properties and stability of graphene oxyradical systems

    International Nuclear Information System (INIS)

    Wang Jinhua; Guo Liyuan; Li Zepeng

    2015-01-01

    An investigation about the electronic properties of a series of graphene patches with O-bonding to zigzag or armchair edges is performed by density functional theory (DFT). The stability, orbital hybridization, spin density, HOMO and LUMO energy for 4a4z-O, 5a5z-O and 6a6z-O graphene oxyradicals are discussed. The 4a4z-z2, 5a5z-z3 and 6a6z-z3 are the most stable structure in their individual graphene oxyradicals systems and the corresponding C=O bond length is about 0.1231 nm. This shows that the structure with O-bonding to central positions of zigzag edges is the most stable one indicating its “safe harbor” status. Meanwhile, spin density changes obviously after O-bonding to zigzag edge of graphene. As the presumptive outer effects, folding along an axis at z3 position would deprive the “safe harbor” status with O-bonding to zigzag edge. This inspires the exploration of new ways in absorbing or storage energy behavior and intermediate of combustion can be understood better. (author)

  9. Improvement in properties of plastic teeth by electron beam irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Sano, Yuko, E-mail: sano@meirin-c.ac.jp [Department of Biomaterials, Meirin College, Masago 3-16-10, Nishi-ku, Niigata 950-2086 (Japan); Ishikawa, Shun-ichi [Toushinyoukou Co. Ltd., Masago 3-16-10, Nishi-ku, Niigata 950-2086 (Japan); Seguchi, Tadao [Japan Atomic Energy Agency (Japan)

    2011-11-15

    Improvement of the comfort and esthetics of artificial plastic teeth is desirable for the recently increasing numbers of elderly in society. Plastic teeth made of polycarbonate (PC) were modified by electron beam (EB) irradiation under specific conditions, and the change in the chemical properties of the PC was investigated. The water absorption, glucose attachment, level of bis-phenol-A (BPA) extraction, maltose adhesion, and mucin adhesion on the PC teeth were measured before and after EB irradiation. EB irradiation to a dose of 3.5 kGy at 150 {sup o}C in a nitrogen gas atmosphere reduced the water absorption by 20%, glucose absorption by 40%, maltose adhesion by 20%, and the amount of various amino acids, formed as the hydrolysis products of mucin, adhering on the PC teeth were reduced by 60-99%. The BPA content was lower than the detection limit for analysis of both the original and the EB irradiated PC teeth. - Highlights: > Radiation improvement of polycarbonate for plastic teeth by EB irradiation 3.5 kGy at 150 {sup o}C in inert gas. > Water and glucose absorption and maltose adhesion on PC teeth were much reduced. > Bis-phenol-A content from PC teeth was lower than the detection limit after irradiation.

  10. The electronic transport properties of porous zigzag graphene clusters

    Science.gov (United States)

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi; Mazidabadi, Hossein

    2013-12-01

    By omitting some carbon atoms from middle of a zigzag graphene cluster, and Hydrogen termination of sp2 orbital, we make the different porous zigzag graphene clusters, and investigate the electron transport properties of the structures by the non-equilibrium Green function method at zero bias regime. It is shown that, the conductance of porous clusters depends on the final symmetry of porous cluster and the local imbalance number (nA-nB), in which nA and nB are the number of omitted atoms from A-sublattice and B-sublattice respectively. Also it is shown that, if three carbon atoms (one type-A and two type-B sites) are omitted the conductance for |E-Ef|≥5 eV is significantly higher than the conductance of original zigzag graphene cluster due to the increment in less affected conducting channels. We show that, spin flipping occurs under Rashba spin orbit interaction at E=Ef, when three atoms are omitted from the original cluster. Therefore the local imbalance number and final symmetry of porous graphene cluster can be used as a rule for designing porous graphene devices and the device can be used in spintronic applications.

  11. Structural phase transition and electronic properties in samarium chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

  12. Dynamical photo-induced electronic properties of molecular junctions

    Science.gov (United States)

    Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.

    2018-03-01

    Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.

  13. Ordering tendencies and electronic properties in quaternary Heusler derivatives

    Science.gov (United States)

    Neibecker, Pascal; Gruner, Markus E.; Xu, Xiao; Kainuma, Ryosuke; Petry, Winfried; Pentcheva, Rossitza; Leitner, Michael

    2017-10-01

    The phase stabilities and ordering tendencies in the quaternary full-Heusler alloys NiCoMnAl and NiCoMnGa have been investigated by in situ neutron diffraction, calorimetry, and magnetization measurements. NiCoMnGa was found to adopt the L 21 structure, with distinct Mn and Ga sublattices but a common Ni-Co sublattice. A second-order phase transition to the B 2 phase with disorder also between Mn and Ga was observed at 1160 K . In contrast, in NiCoMnAl slow cooling or low-temperature annealing treatments are required to induce incipient L 21 ordering, otherwise the system displays only B 2 order. Linked to L 21 ordering, a drastic increase in the magnetic transition temperature was observed in NiCoMnAl, while annealing affected the magnetic behavior of NiCoMnGa only weakly due to the low degree of quenched-in disorder. First principles calculations were employed to study the thermodynamics as well as order-dependent electronic properties of both compounds. It was found that a near half-metallic pseudogap emerges in the minority spin channel only for the completely ordered Y structure. However, this structure is energetically unstable compared to a tetragonal structure with alternating layers of Ni and Co, which is predicted to be the low-temperature ground state. The experimental inaccessibility of the totally ordered structures is explained by kinetic limitations due to the low ordering energies.

  14. Structure, electronic properties, and aggregation behavior of hydroxylated carbon nanotubes.

    Science.gov (United States)

    López-Oyama, A B; Silva-Molina, R A; Ruíz-García, J; Gámez-Corrales, R; Guirado-López, R A

    2014-11-07

    We present a combined experimental and theoretical study to analyze the structure, electronic properties, and aggregation behavior of hydroxylated multiwalled carbon nanotubes (OH-MWCNT). Our MWCNTs have average diameters of ~2 nm, lengths of approximately 100-300 nm, and a hydroxyl surface coverage θ~0.1. When deposited on the air/water interface the OH-MWCNTs are partially soluble and the floating units interact and link with each other forming extended foam-like carbon networks. Surface pressure-area isotherms of the nanotube films are performed using the Langmuir balance method at different equilibration times. The films are transferred into a mica substrate and atomic force microscopy images show that the foam like structure is preserved and reveals fine details of their microstructure. Density functional theory calculations performed on model hydroxylated carbon nanotubes show that low energy atomic configurations are found when the OH groups form molecular islands on the nanotube's surface. This patchy behavior for the OH species is expected to produce nanotubes having reduced wettabilities, in line with experimental observations. OH doping yields nanotubes having small HOMO-LUMO energy gaps and generates a nanotube → OH direction for the charge transfer leading to the existence of more hole carriers in the structures. Our synthesized OH-MWCNTs might have promising applications.

  15. Magnetostructural, mechanical and electronic properties of manganese tetraboride

    Directory of Open Access Journals (Sweden)

    Yongcheng Liang

    2015-11-01

    Full Text Available Magnetostructural stabilities, mechanical behaviors and electronic structures of various phases of manganese tetraboride (MnB4 have been investigated systematically by density functional theory (DFT based first-principles methods. It is found that MnB4 undergoes temperature-induced phase transitions from the nonmagnetic (NM monoclinic mP20 structure to the ferromagnetic (FM orthorhombic oP10 structure at 438 K, then to the antiferromagnetic (AFM orthorhombic oP10 structure at 824 K. We reveal that the NM insulating mP20 phase stabilizes by the Peierls distortion breaking the structural degeneracy, while the FM and AFM metallic oP10 phases stabilize by the Stoner magnetism lifting the spin degeneracy. Furthermore, the calculated mechanical properties show that the NM mP20, FM oP10, and AFM oP10 phases exhibit low compressibility and high hardness, which originate from their three-dimensional covalent boron networks. Therefore, this unique temperature-assisted insulator-metal transition, strong stiffness and high hardness suggest that MnB4 may find promising technological applications as thermoelectric switches and field effect transistors at the extreme conditions.

  16. Optical properties of electron-irradiated gallium phosphide

    International Nuclear Information System (INIS)

    Brailovskii, E.Yu.; Grigoryan, N.E.; Eritsyan, G.N.

    1980-01-01

    Results of optical absorption and photoconductivity measurements in the 0.1 to 2.4 eV range of GaP crystals irradiated with 7.5 and 50 MeV electrons are presented. The absorption of irradiated crystals near the edge can be represented by two exponential regions. In the free carrier absorption region one can observe as a result of irradiation a decrease of the power index p in the dependence α proportional to lambdap. Photoconductivity with long-time relaxation takes place in the spectral interval where the additional absorption is observed. The quenching of residual conductivity can be observed at hν=1.0eV. Variations in absorption and photoconductivity are attributed to the 'tails' of density states near the zone edges arising at introduction of both point defects and disordered regions. At hν=2.1eV one can observe a resonance band which is attributed to intra-centre transitions on point defects. A recovery of the optical properties of GaP at annealing is studied. In heavily irradiated GaP crystals point defects can form gatherings which display themselves as disordered regions. (author)

  17. Electron donating and acid-base properties of cerium oxide and its mixed oxides with alumina

    International Nuclear Information System (INIS)

    Sugunan, S.; Jalaja, J.M.

    1994-01-01

    The electron donating properties of cerium oxide activated at 300, 500 and 800 degC and of its mixed oxides with alumina were examined based on the adsorption of electron acceptors exhibiting different electron affinities. The surface acidity/basicity of the oxides was determined by titrimetry; the H 0,max values are given. The limit of electron transfer from the oxide surface lies within the region of 1.77 and 2.40 eV in terms of the electron affinity of the electron acceptor. Cerium oxide promotes the electron donor nature of alumina while leaving the limit of electron transfer unchanged. 2 tabs., 4 figs., 13 refs

  18. [Physical properties of f electron systems]: Progress report, February 1986-December 1986

    International Nuclear Information System (INIS)

    Riseborough, P.S.

    1986-01-01

    This paper discusses the progress in research on f electron systems. The major properties discussed in this paper are: transport properties, heavy fermion superconductivity, and photo-emission spectroscopy

  19. Electronic properties of interfaces produced by silicon wafer hydrophilic bonding

    Energy Technology Data Exchange (ETDEWEB)

    Trushin, Maxim

    2011-07-15

    The thesis presents the results of the investigations of electronic properties and defect states of dislocation networks (DNs) in silicon produced by wafers direct bonding technique. A new insight into the understanding of their very attractive properties was succeeded due to the usage of a new, recently developed silicon wafer direct bonding technique, allowing to create regular dislocation networks with predefined dislocation types and densities. Samples for the investigations were prepared by hydrophilic bonding of p-type Si (100) wafers with same small misorientation tilt angle ({proportional_to}0.5 ), but with four different twist misorientation angles Atw (being of < , 3 , 6 and 30 , respectively), thus giving rise to the different DN microstructure on every particular sample. The main experimental approach of this work was the measurements of current and capacitance of Schottky diodes prepared on the samples which contained the dislocation network at a depth that allowed one to realize all capabilities of different methods of space charge region spectroscopy (such as CV/IV, DLTS, ITS, etc.). The key tasks for the investigations were specified as the exploration of the DN-related gap states, their variations with gradually increasing twist angle Atw, investigation of the electrical field impact on the carrier emission from the dislocation-related states, as well as the establishing of the correlation between the electrical (DLTS), optical (photoluminescence PL) and structural (TEM) properties of DNs. The most important conclusions drawn from the experimental investigations and theoretical calculations can be formulated as follows: - DLTS measurements have revealed a great difference in the electronic structure of small-angle (SA) and large-angle (LA) bonded interfaces: dominating shallow level and a set of 6-7 deep levels were found in SA-samples with Atw of 1 and 3 , whereas the prevalent deep levels - in LA-samples with Atw of 6 and 30 . The critical twist

  20. New imaging methods for non-invasive assessment of mechanical, structural and biochemical properties of Human Achilles tendon: a mini review

    Directory of Open Access Journals (Sweden)

    Alexandre Fouré

    2016-07-01

    Full Text Available The mechanical properties of tendon play a fundamental role to passively transmit forces from muscle to bone, withstand sudden stretches and act as a mechanical buffer allowing the muscle to work more efficiently. The use of non-invasive imaging methods for the assessment of human tendon’s mechanical, structural and biochemical properties in vivo is relatively young in sports medicine, clinical practice and basic science. Non-invasive assessment of the tendon properties may enhance the diagnosis of tendon injury and the characterization of recovery treatments. While ultrasonographic imaging is the most popular tool to assess the tendon’s structural and, indirectly, mechanical properties, ultrasonographic elastography and ultra-high field magnetic resonance imaging (UHF MRI have recently emerged as potentially powerful techniques to explore tendon tissues. This paper highlights some methodological cautions associated with conventional ultrasonography and perspectives for in vivo human Achilles tendon assessment using ultrasonographic elastography and UHF MRI.

  1. Influence of the kind of peat and the depth of sampling on the biochemical properties of Tagan peatland

    Science.gov (United States)

    Wojciech Szajdak, Lech; Inisheva, Lydia I.

    2010-05-01

    The upper layer of a peat bog in which organic matter decomposes aerobically much more rapidly than in the underlying, anaerobic catotelm. As litter accumulates at the surface the size of the catotelm increases, because the thickness of the acrotelm is limited to depth at which aerobic respiration can occur. Although the rate of decomposition per unit volume of material is much greater in the acrotelm than in the catotelm, a point is reached at which the difference in volume between the two layers is such that the total rate of decomposition in the catotelm is equal to that in the acrotelm. This limits the thickness to which the bog can grow. Should there be a climate change (e.g. an increase in precipitation) growth can resume. Bogs therefore preserve a record of climatic conditions. Soils samples were taken from four places marked as No 1, 2, 3 and 4 each from two depth 0-25 and 50-75 cm of the peatland Tagan. Peatlands Tagan is located near Tomsk, West Siberia, Russia. Place No 1 in both layers represents grasses peat with the degree of the decomposition ranged from 25 to 35% (pH 6.31-7.95). Point 2 is characterized by wooden and wooden grasses peat with 35% degree of the decomposition (pH 5.16-9.31. There is buckbean peat in the points 3 and 4 (pH 6.4-6.49). However, 1.5 m depth of sapropel is located in point 4. The activity of the following enzymes: xanthine oxidase, phenolic oxidase, peroxidase, urease, nitrate reductase were measured and two forms of organic carbon (total organic carbon and dissolved organic carbon) and two form of iron Fe(II) and Fe(III) were determined in these samples. These enzymes participate in several biochemical pathways in soil connected with redox potential. The concentrations of indole-3-acetic acid, very famous fitohormone were also measured. It was observed in all places of sampling significant increase of the total organic carbon with an increase of the depth. However, the quantity of dissolved organic carbon closely decreased

  2. Electronic properties of assemblies of zno quantum dots

    NARCIS (Netherlands)

    Roest, Aarnoud Laurens

    2003-01-01

    Electron transport in an assembly of ZnO quantum dots has been studied using an electrochemically gated transistor. The electron mobility shows a step-wise increase as a function of the electron occupation per quantum dot. When the occupation number is below two, transport occurs by tunnelling

  3. Acetylcholinesterases of Rhipicephalus (Boophilus) microplus and Phlebotomus papatasi: Gene identification, expression and biochemical properties of recombinant proteins

    Science.gov (United States)

    Rhipicephalus (Boophilus) microplus (Bm) is a vector of bovine babesiosis and anaplasmosis. Tick resistance to organophosphate (OP) acaricide involves acetylcholinesterase (AChE) insensitivity to OP and metabolic detoxification. In vitro expression of Bm genes encoding AChE allowed biochemical chara...

  4. NMR studies of actinide carbide and nitride electronic properties

    International Nuclear Information System (INIS)

    Boutard, Jean-Louis

    1976-12-01

    N.M.R. studies applied to 13 C and 15 N in the solid solutions ThCsub(1-x)Nsub(x), UCsub(1-x)Nsub(x) and in the compounds ThCsub(1-x) and U 2 C 3 , were undertaken to study carbon and nitrogen contribution to chemical bonds and magnetism. For THORIUM MONOCARBIDE AND CARBONITRIDE: ThCsub(1-x) and ThCsub(1-x)Nsub(x), the very strong orbital contribution to the frequency shift reveals an important covalent character of the valence band 6d metal and 2p metalloid states. The ThCsub(1-x) band structure stoichiometry variation is due to 6dγ metal states appearing at the Fermi level and is in-opposition to a rigid band model. A non-saturated bond mechanism is suggested. For URANIUM CARBONITRIDE: UCsub(1-x)Nsub(x), in the concentration range in which no magnetic order appears at low temperature (x<0.90), the results are in opposition to a localized 5f 2 configuration model, and show that the uranium fundamental state is non-magnetic. Nevertheless two qualitatively different behaviors exist: nitrogen concentration lower than 40%: and nitrogen concentration higher than 40%. A model is proposed to account for those domains: it relies on the 5f-2p hybridization parameter which is maximum on 2p band edge (UC) and almost nul for UN. For URANIUM SESQUICARBIDE: U 2 C 3 : the N.M.R. line observation at 4.2 K indicates a non-magnetic fundamental state although the magnetic susceptibility presents a maximum at 60 K. Spin fluctuations in 5f bands are proposed to describe the electronic properties of this compound. [fr

  5. Synthesis, electronic and optical properties of Si nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Dinh, L.N.

    1996-09-01

    Silicon and silicon oxide nanostructures have been deposited on solid substrates, in an ultra high vacuum (UHV) chamber, by laser ablation or thermal vaporization. Laser ablation followed by substrate post annealing produced Si clusters with average size of a few nanometers, on highly oriented pyrolytic graphite (HOPG) surfaces. This technique, which is based on surface diffusion, is limited to the production of less than one layer of clusters on a given surface. The low coverage of Si clusters and the possibility of nonradiative decay of excitation in the Si cores to the HOPG substrates in these samples rendered them unsuitable for many optical measurements. Thermal vaporization of Si in an Ar buffer gas, on the contrary, yielded multilayer coverage of Si nanoclusters with a fairly narrow size distribution of about 2 nm, full width at half maximum (FWHM). As a result, further study was performed only on Si nanoclusters synthesized by thermal vaporization in a buffer gas. High resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD) revealed that these nanoclusters were crystalline. However, during synthesis, if oxygen was the buffer gas, a network of amorphous Si oxide nanostructures (an-SiO{sub x}) with occasional embedded Si dots was formed. All samples showed strong infrared and/or visible photoluminescence (PL) with varying decay times from nanoseconds to microseconds depending on synthesis conditions. There were differences in PL spectra for hydrogen and oxygen passivated nc-Si, while many common PL properties between oxygen passivated nc-Si and an SiO{sub x} were observed. The observed experimental results can be best explained by a model involving absorption between quantum confined states in the Si cores and emission for which the decay times are very sensitive to surface and/or interface states.

  6. Proposed ultraviolet free-electron laser at Brookhaven National Laboratory: A source for time-resolved biochemical spectroscopy

    International Nuclear Information System (INIS)

    Johnson, E.D.; Sutherland, J.C.; Laws, W.R.

    1992-01-01

    Brookhaven National Laboratory is designing an ultraviolet free- electron laser (UV-FEL) user facility that will provide pico-second and sub-picosecond pulses of coherent ultraviolet radiation for wavelengths from 300 to 75 nm. Pulse width will be variable from abut 7 ps to ∼ 200 fs, with repetition rates as high as 10 4 Hz, single pulse energies > 1 mJ and hence peak pulse power >200 MW and average beam power > 10 W. The facility will be capable of ''pump-probe'' experiments utilizing the FEL radiation with: (1) synchronized auxiliary lasers, (2) a second, independently tunable FEL beam, or (3) broad-spectrum, high-intensity x-rays from the adjacent National Synchrotron Light Source. The UV-FEL consists of a high repetition rate recirculating superconducting linear accelerator which feeds pulses of electrons to two magnetic wigglers. Within these two devices, photons from tunable ''conventional'' laser would be frequency multiplied and amplified. By synchronously tuning the seed laser and modulating the energy of the electron beam, tuning of as much as 60% in wavelength is possible between alternating pulses supplied to different experimental stations, with Fourier transform limited resolution. Thus, up to four independent experiments may operate at one time, each with independent control of the wavelength and pulse duration. The UV-FEL will make possible new avenues of inquiry in time studies of diverse field including chemical, surface, and solid state physics, biology and materials science. The experimental area is scheduled to include a station dedicated to biological research. The complement of experimental and support facilities required by the biology station will be determined by the interests of the user community. 7 refs., 5 figs

  7. Electronic Structure and Optical Properties Of EuIn2P2

    KAUST Repository

    Singh, Nirpendra

    2011-10-25

    The electronic structures and, optical and magneto‐optical properties of a newly found Zintl compound EuIn2P2 have been investigated within the density‐functional theory using the highly precise full‐potential linear‐augmented‐plane‐wave method. Results of detailed investigation of the electronic structure and related properties are reported.

  8. Morphology and electronic properties of silicon carbide surfaces

    Science.gov (United States)

    Nie, Shu

    2007-12-01

    Several issues related to SiC surfaces are studied in the thesis using scanning tunneling microscopy/spectroscopy (STM/S) and atomic force microscopy (AFM). Specific surfaces examined include electropolished SiC, epitaxial graphene on SiC, and vicinal (i.e. slightly miscut from a low-index direction) SiC that have been subjected to high temperature hydrogen-etching. The electropolished surfaces are meant to mimic electrochemically etched SiC, which forms a porous network. The chemical treatment of the surface is similar between electropolishing and electrochemical etching, but the etching conditions are slightly different such that the former produces a flat surface (that is amenable to STM study) whereas the latter produces a complex 3-dimensional porous network. We have used these porous SiC layers as semi-permeable membranes in a biosensor, and we find that the material is quite biocompatible. The purpose of the STM/STS study is to investigate the surface properties of the SiC on the atomic scale in an effort to explain this biocompatibility. The observed tunneling spectra are found to be very asymmetric, with a usual amount of current at positive voltages but no observable current at negative voltages. We propose that this behavior is due to surface charge accumulating on an incompletely passivated surface. Measurements on SiC surfaces prepared by various amounts of hydrogen-etching are used to support this interpretation. Comparison with tunneling computations reveals a density of about 10 13 cm-2 fixed charges on both the electro-polished and the H-etched surfaces. The relatively insulating nature observed on the electro-polished SiC surface may provide an explanation for the biocompatibility of the surface. Graphene, a monolayer of carbon, is a new material for electronic devices. Epitaxial graphene on SiC is fabricated by the Si sublimation method in which a substrate is heated up to about 1350°C in ultra-high vacuum (UHV). The formation of the graphene is

  9. Electronic properties of Mn-phthalocyanine–C60 bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

    International Nuclear Information System (INIS)

    Roth, Friedrich; Herzig, Melanie; Knupfer, Martin; Lupulescu, Cosmin; Darlatt, Erik; Gottwald, Alexander; Eberhardt, Wolfgang

    2015-01-01

    The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C 60 (MnPc:C 60 ) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C 60 . Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that of the related CuPc:C 60 bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C 60 to MnPc thin films

  10. Electronic properties of asymmetrical quantum dots dressed by laser field

    Energy Technology Data Exchange (ETDEWEB)

    Kibis, O.V. [Department of Applied and Theoretical Physics, Novosibirsk State Technical University, Karl Marx Avenue 20, 630092 Novosibirsk (Russian Federation); Slepyan, G.Ya.; Maksimenko, S.A. [Institute for Nuclear Problems, Belarus State University, Bobruyskaya St. 11, 220050 Minsk (Belarus); Hoffmann, A. [Institut fuer Festkoerperphysik, Technische Universitaet Berlin, Hardenbergstrasse 36, 10623 Berlin (Germany)

    2012-05-15

    In the present paper, we demonstrate theoretically that the strong non-resonant interaction between asymmetrical quantum dots (QDs) and a laser field results in harmonic oscillations of their band gap. It is shown that such oscillations change the spectrum of elementary electron excitations in QDs: in the absence of the laser pumping there is only one resonant electron frequency, but QDs dressed by the laser field have a set of electron resonant frequencies. One expects that this modification of elementary electron excitations in QDs can be observable in optical experiments. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Calculation of molecular response properties with the second-order coupled perturbed electron propagator

    Energy Technology Data Exchange (ETDEWEB)

    Deleuze, M.S.; Pickup, B.T.; Wilton, D.J.

    2000-04-05

    The authors present the theory of the electron propagator perturbed by an external electric field and show how it can be used to calculate a variety of one-electron linear response properties that are accurate through second order in electron correlation. Some illustrative calculations are discussed.

  12. Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

    Science.gov (United States)

    Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

    2018-04-01

    The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

  13. Construction and validation of an atomic model for bacterial TSPO from electron microscopy density, evolutionary constraints, and biochemical and biophysical data.

    Science.gov (United States)

    Hinsen, Konrad; Vaitinadapoule, Aurore; Ostuni, Mariano A; Etchebest, Catherine; Lacapere, Jean-Jacques

    2015-02-01

    The 18 kDa protein TSPO is a highly conserved transmembrane protein found in bacteria, yeast, animals and plants. TSPO is involved in a wide range of physiological functions, among which the transport of several molecules. The atomic structure of monomeric ligand-bound mouse TSPO in detergent has been published recently. A previously published low-resolution structure of Rhodobacter sphaeroides TSPO, obtained from tubular crystals with lipids and observed in cryo-electron microscopy, revealed an oligomeric structure without any ligand. We analyze this electron microscopy density in view of available biochemical and biophysical data, building a matching atomic model for the monomer and then the entire crystal. We compare its intra- and inter-molecular contacts with those predicted by amino acid covariation in TSPO proteins from evolutionary sequence analysis. The arrangement of the five transmembrane helices in a monomer of our model is different from that observed for the mouse TSPO. We analyze possible ligand binding sites for protoporphyrin, for the high-affinity ligand PK 11195, and for cholesterol in TSPO monomers and/or oligomers, and we discuss possible functional implications. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Electronic and magnetic properties of UPdSn: the itinerant 5f electrons approach

    CERN Document Server

    Sandratskii, L M

    1997-01-01

    Density functional theory, modified to include spin-orbit coupling and an effective orbital field to simulate Hound's second rule, is applied to investigate the magnetic structure and electronic properties of the compound Upends. Our theoretical results are in overall good agreement with experiment. Thus both theory and experiment find the magnetic structure of Upends to be non collinear, the calculated magnetic U-moments being in very good agreement with the measurements. Also, the calculated density of states is found to simulate closely the photoemission spectrum and the very low experimental value of 5 mJ mol sup - sup 1 K sup - sup 2 for the specific heat gamma is reproduced reasonably well by the calculated value of 7.5 mJ mol sup - sup 1 K sup - sup 2. Furthermore, the interconnection of the magnetic structure with the crystal structure is investigated. Here theory and experiment agree concerning the planar non collinear antiferromagnetic configuration in the orthorhombic crystal structure and for the ...

  15. Ecological restoration of a copper polluted vineyard: Long-term impact of farmland abandonment on soil bio-chemical properties and microbial communities.

    Science.gov (United States)

    Cavani, Luciano; Manici, Luisa M; Caputo, Francesco; Peruzzi, Elisabetta; Ciavatta, Claudio

    2016-11-01

    This study aimed at investigating the degree of interference of high soil copper (Cu) contamination when an old vineyard is converted into a protected area. This study was performed within an intensive agricultural system; it was organized into a two-factorial nested design to analyze the impact of management (conventional vs re-naturalized orchard) and position within each orchard (tree-rows and strips). Chemical and biochemical properties along with bacterial and fungal communities, evaluated with PCR-DGGE starting from total soil DNA, were analyzed. Total Cu was localized in tree rows in the old vineyard at 1000 mg kg(-1) of soil, whereas it did not exceed 80 mg kg(-1) soil in the other treatments. Total organic carbon and all biochemical properties significantly improved in re-naturalized compared to conventionally cultivated site, while no significant differences were observed between tree row and strip. Moreover, a higher extractable carbon-extractable nitrogen (Cext-to-Next) ratio in the re-naturalized (19.3) site than in the conventionally managed site (10.2) indicated a shift of soil system from C-limited to N-limited, confirming a successful ecological restoration. Deep improvement of soil biochemical properties exceeded the negative impact of Cu contamination. A shift of bacterial community composition as well as increased bacterial diversity in Cu contaminated treatment indicated a bacterial response to Cu stress; to the contrary, soil fungi were less susceptible than bacteria, though an overall reduction of fungal DNA was detected. Findings suggest that ecological restoration of highly polluted agricultural soils leads to overcoming the reduction of soil functionalities linked to Cu contamination and opens interesting perspectives for mitigating Cu stress in agricultural soils with strategies based on conservative agriculture. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Modeling of Electronic Properties in Organic Semiconductor Device Structures

    Science.gov (United States)

    Chang, Hsiu-Chuang

    Organic semiconductors (OSCs) have recently become viable for a wide range of electronic devices, some of which have already been commercialized. With the mechanical flexibility of organic materials and promising performance of organic field effect transistors (OFETs) and organic bulk heterojunction devices, OSCs have been demonstrated in applications such as radio frequency identification tags, flexible displays, and photovoltaic cells. Transient phenomena play decisive roles in the performance of electronic devices and OFETs in particular. The dynamics of the establishment and depletion of the conducting channel in OFETs are investigated theoretically. The device structures explored resemble typical organic thin-film transistors with one of the channel contacts removed. By calculating the displacement current associated with charging and discharging of the channel in these capacitors, transient effects on the carrier transport in OSCs may be studied. In terms of the relevant models it is shown that the non-linearity of the process plays a key role. The non-linearity arises in the simplest case from the fact that channel resistance varies during the charging and discharging phases. Traps can be introduced into the models and their effects examined in some detail. When carriers are injected into the device, a conducting channel is established with traps that are initially empty. Gradual filling of the traps then modifies the transport characteristics of the injected charge carriers. In contrast, dc measurements as they are typically performed to characterize the transport properties of organic semiconductor channels investigate a steady state with traps partially filled. Numerical and approximate analytical models of the formation of the conducting channel and the resulting displacement currents are presented. For the process of transient carrier extraction, it is shown that if the channel capacitance is partially or completely discharged through the channel

  17. Electronic structure and equilibrium properties of hcp titanium

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  18. Electronic structure and optical properties of thorium monopnictides

    Indian Academy of Sciences (India)

    We have calculated the electronic density of states (DOS) and dielectric function for the ThX (X = P, As and Sb) using the linear muffin tin orbital method within atomic sphere approximation (LMTO–ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the available ...

  19. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  20. Electronic structure and optical properties of thorium monopnictides

    Indian Academy of Sciences (India)

    Unknown

    Abstract. We have calculated the electronic density of states (DOS) and dielectric function for the ThX. (X = P, As and Sb) using the linear muffin tin orbital method within atomic sphere approximation (LMTO–. ASA) including the combined correction terms. The calculated electronic DOS of ThSb has been compared with the ...

  1. Electronic and Magnetic Properties of Trans-Polyacetylene

    Science.gov (United States)

    Cruz-Cruz, Luis R.

    In the first part of this work we present a study of the stability of soliton and polaron excitations in a single strand of trans-polyacetylene. We proceed by first solving exactly the continuum version of the SSH Hamiltonian for the single particle states that arise when n-doped electrons are added to a single polymer chain. The role of on-site (U), nearest-neighbor (V), and bond repulsion (W) Coulomb interactions are obtained from a first-order perturbative calculation with the exact single-particle states. By minimizing the total energy we show that, at a fixed doping level, a polaron lattice is favored over a soliton configuration provided that U and V exceed critical values. However, as the doping level is increased, we show that these critical values increase beyond experimentally -accepted estimates. Our work then supports the view of a soliton lattice that persists into the metallic phase of polyacetylene. In addition, we show that the bound state soliton levels merge to fill the gap sufficiently that the magnetic susceptibility becomes non-zero and comparable to the corresponding experimental values. This picture also accounts for the onset of a Pauli susceptibility at a doping level of 6% in terms of the rate of closure of the gap. In the second part, the transport properties in the highly doped regime are analyzed considering the density of states of an impurity in the chain. It is calculated as a function of the atomic impurity level and the hybridization energy. The inclusion of a gap in the spectrum of the chain takes into account the remaining charge alternation pattern observed in this high doping regime. It is shown that a Kondo-like resonance exists at the top of the gap and that a logT behavior should be exhibited in the resistivity of the sample, as experiments have revealed. It is shown that in order to observe the Kondo resonance, the gap must be smaller than the Kondo Temperature of the system without the gap. (Copies available exclusively

  2. Making of an electronic interferometer to study emissive properties of field-effect microtips. Diffraction and interferences of slow electrons

    International Nuclear Information System (INIS)

    Py, C.

    1993-10-01

    The substitution of hot filaments by field-effect microtips has several advantages in many electronic applications. LETI has already proved the interest of this principle for flat panel displays; many people believe it could also provide novel microwave sources. Moreover, the properties of the emission enable to seek new electron optics applications that were not possible with hot filaments. An interferometry experiment was designed, developed and characterized in order to evaluate the potential of the microtips fabricated in the LETI for such applications. This experiment is composed of a Mollenstedt biprism, of electrostatic lenses and an imaging system composed of deflection plates, a small aperture diaphragm (1 μm) and a channel electron multiplier. Quantum wave effects have been observed, which confirms the good coherence properties of the source. Moreover, this experimental setup enables to better understand the physical phenomenon of the emission of the tips fabricated in the LETI, and to propose some technological improvements for the applications we seek. It is also designed for electron holography applications, and should allow the study of new compact electron optics apparatus taking account of the wave properties of the electrons emitted by microtips. (author). 68 figs. 2 annexes. 41 refs

  3. Electronic structure and properties of rare earth and actinide intermetallics

    International Nuclear Information System (INIS)

    Kirchmayr, H.R.

    1984-01-01

    There are 188 contributions, experimental and theoretical, a few on rare earth and actinide elements but mostly on rare earth and actinide intermetallic compounds and alloys. The properties dealt with include 1) crystal structure, 2) magnetic properties and magnetic structure, 3) magnetic phase transformations and valence fluctuations, 4) electrical properties and superconductivity and their temperature, pressure and magnetic field dependence. A few papers deal with crystal growth and novel measuring methods. (G.Q.)

  4. Predicting and analyzing DNA-binding domains using a systematic approach to identifying a set of informative physicochemical and biochemical properties

    Science.gov (United States)

    2011-01-01

    Background Existing methods of predicting DNA-binding proteins used valuable features of physicochemical properties to design support vector machine (SVM) based classifiers. Generally, selection of physicochemical properties and determination of their corresponding feature vectors rely mainly on known properties of binding mechanism and experience of designers. However, there exists a troublesome problem for designers that some different physicochemical properties have similar vectors of representing 20 amino acids and some closely related physicochemical properties have dissimilar vectors. Results This study proposes a systematic approach (named Auto-IDPCPs) to automatically identify a set of physicochemical and biochemical properties in the AAindex database to design SVM-based classifiers for predicting and analyzing DNA-binding domains/proteins. Auto-IDPCPs consists of 1) clustering 531 amino acid indices in AAindex into 20 clusters using a fuzzy c-means algorithm, 2) utilizing an efficient genetic algorithm based optimization method IBCGA to select an informative feature set of size m to represent sequences, and 3) analyzing the selected features to identify related physicochemical properties which may affect the binding mechanism of DNA-binding domains/proteins. The proposed Auto-IDPCPs identified m=22 features of properties belonging to five clusters for predicting DNA-binding domains with a five-fold cross-validation accuracy of 87.12%, which is promising compared with the accuracy of 86.62% of the existing method PSSM-400. For predicting DNA-binding sequences, the accuracy of 75.50% was obtained using m=28 features, where PSSM-400 has an accuracy of 74.22%. Auto-IDPCPs and PSSM-400 have accuracies of 80.73% and 82.81%, respectively, applied to an independent test data set of DNA-binding domains. Some typical physicochemical properties discovered are hydrophobicity, secondary structure, charge, solvent accessibility, polarity, flexibility, normalized Van Der

  5. Shape-dependent electronic properties of blue phosphorene nano-flakes

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok, E-mail: ashok@cup.ac.in [Center for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda-151001 (India)

    2016-05-06

    In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ∼2.9 eV with H-passivations and ∼0.7 – 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructures are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.

  6. Thermodynamic and electronic properties of liquid Na-Bi alloys

    Energy Technology Data Exchange (ETDEWEB)

    Pfeiffer, H.P.; Heus, R.J.; Egn, J.J.

    1981-01-01

    The electrical conductivity of liquid Na-Bi alloys was measured between 850/sup 0/C and 900/sup 0/C for mole fractions of Na between 0.70 and 0.80. The behavior shows that Na/sub 3+delta/Bi is a liquid compound semiconductor. The Gibbs energy of mixing was also measured at 850/sup 0/C over the same composition range using a boiling point tehnique and an emf technique with CaF/sub 2/ as a solid electrolyte. Results were interpreted in terms of a simple model of Carl Wagner. The analysis yields the number of conduction electrons and electron holes as a function of composition as well as the mobility of electrons and electron holes.

  7. Structural and electronic properties of ion-implanted superconductors

    International Nuclear Information System (INIS)

    Bernas, H.; Nedellec, P.

    1980-01-01

    Recent work on ion implanted superconductors is reviewed. In situ x-ray, channeling, resistivity, and electron tunneling experiments now approach the relation between lattice order (or disorder) and superconductivity

  8. Quasirelativism, narrowband properties and forced dynamics of electrons in solids

    CERN Document Server

    Pavlov, B S; Strepetov, A V

    2002-01-01

    The narrow-zone semiconductors, which are applied for creating the quantum networks, characterized by small effective masses of electrons at the Fermi level and consequently by high electron mobility in the lattice. The obviously soluble model, clarifying one of the possible mechanisms for the small effective masses origination, is constructed in the proposed work. The other mathematical model, constructed in this work, describes the possible mechanism for controlling the alternating quantum current by the one-dimensional lattice through a travelling wave

  9. Comparative Study on Biochemical Properties and Antioxidative Activity of Cuttlefish (Sepia officinalis) Protein Hydrolysates Produced by Alcalase and Bacillus licheniformis NH1 Proteases.

    Science.gov (United States)

    Balti, Rafik; Bougatef, Ali; El Hadj Ali, Nedra; Ktari, Naourez; Jellouli, Kemel; Nedjar-Arroume, Naima; Dhulster, Pascal; Nasri, Moncef

    2011-01-01

    Antioxidative activities and biochemical properties of protein hydrolysates prepared from cuttlefish (Sepia officinalis) using Alcalase 2.4 L and Bacillus licheniformis NH1 proteases with different degrees of hydrolysis (DH) were determined. For the biochemical properties, hydrolysis by both enzymes increased protein solubility to above 75% over a wide pH range. The antioxidant activities of cuttlefish protein hydrolysates (CPHs) increase with increasing DH. In addition, all CPHs exhibited antioxidative activity in a concentration-dependent manner. NH1-CPHs generally showed greater antioxidative activity than Alcalase protein hydrolysates (P Alcalase and NH1 protein hydrolysates were able to retard lipid peroxidation and β-carotene-linoleic acid oxidation. Alcalase-CPH (DH = 12.5%) and NH1-CPH (DH = 15%) contained 75.36% and 80.11% protein, respectively, with histidine and arginine as the major amino acids, followed by glutamic acid/glutamine, serine, lysine, and leucine. In addition, CPHs have a high percentage of essential amino acids made up 48.85% and 50.04%. Cuttlefish muscle protein hydrolysates had a high nutritional value and could be used as supplement to poorly balanced dietary proteins.

  10. Electronic Properties of Low-Dimensional Materials Under Periodic Potential

    Science.gov (United States)

    Jamei, Mehdi

    In the quest for the further miniaturization of electronic devices, numerous fabrication techniques have been developed. The semiconductor industry has been able to manifest miniaturization in highly complex and ultra low-power integrated circuits and devices, transforming almost every aspect of our lives. However, we may have come very close to the end of this trend. While advanced machines and techniques may be able to overcome technological barriers, theoretical and fundamental barriers are inherent to the top-down miniaturization approach and cannot be circumvented. As a result, the need for novel and natural alternatives to replace old materials is valued now more than ever. Fortunately, there exists a large group of materials that essentially has low-dimensional (quasi-one- or quasi-two-dimensional) structures. Graphene, a two-dimensional form of carbon, which has attracted a lot of attention in recent years, is a perfect example of a prime material from this group. Niobium tri-selenide (NbSe3), from a family of trichalcogenides, has a highly anisotropic structure and electrical conductivity. At sufficiently low temperatures, NbSe3 also exhibits two independent "sliding charge density waves"-- an exciting phenomenon, which could be altered by changing the overall size of the material. In NbSe3 (and Blue Bronze K0.3MoO3 which has a similar structure and electrical behavior), the effect of a periodic potential could be seen in creating a charge density wave (CDW) that is incommensurate to the underlying lattice. The required periodic potential is provided by the crystal ions when ordered in a particular way. The consequence is a peculiar non-linear conductivity behavior, as well as a unique narrow-band noise spectrum. Theoretical and experimental studies have concluded that the dynamic properties of resulting CDW are directly related to the crystal impurity density, and other pinning potentials. Therefore, reducing the overall size of the crystal could

  11. Determination of the regulatory properties of Yucca schidigera extracts on the biochemical parameters and plasma hormone levels associated with obesity

    Directory of Open Access Journals (Sweden)

    Ismail Kucukkurt

    Full Text Available ABSTRACT Yucca schidigera Ortgies, Asparagaceae, is a herbaceous plant. Due to the high saponin content the powdered branches and leaves are used as natural food additive for human and animal. The aim of this study was to investigate the effects of Y. schidigera extracts on plasma leptin, ghrelin, adiponectin, insulin, thyroid hormones and some biochemical parameters in mice fed a high-fat diet. Male Swiss Albino mice were divided into seven equal groups. Group I (negative control group was given standard diet; Group II was given high-fat diet; Group III was given high-fat diet with carboxymethylcellulose; Groups IV–VII were given hexane, petroleum ether, ethyl acetate, and methanol extracts of Y. schidigera and high-fat diet via gastric gavage for 60 days. High-fat diet significantly increased plasma leptin, insulin, free T3 hormone, glucose, cholesterol, low-density lipoprotein, triacylglyceride, aspartate aminotransferase and alanine aminotransferase levels, and significantly decreased plasma ghrelin, adiponectin and free T4 hormone levels. On the other hand, hormone levels, lipid profile and biochemical parameters were improved by the administration of the PE extract. Y. schidigera extracts could be used as preventive medicine in nutritional disorders via regulating energy metabolism and hormonal functions.

  12. Culture of Desmodesmus communis (E.Hegewald E.Hegewald and Its Determination of the Biochemical Properties

    Directory of Open Access Journals (Sweden)

    Rıza Akgül

    2017-04-01

    Full Text Available In this study, culture medium and growth conditions were detected for Desmodesmus communis (E. Hegewald E. Hegewald (Sphaeropleales with KF470792 Accession Number that isolated from Thrace inland water (Bahçedere Stream, Tekirdağ, Turkey and determined by molecular taxonomy techniques. The microalgae was cultured under detected conditions (nutrients, pH, temperature, light density and aeration and when the culture was reached to stationary phase microalgae biomass was harvested for biochemical analysis. Total protein, total lipid, fatty acid and amino acid compositions, vitamin E amounts and variety were detected. Cell density was 9.76x105 colony/ml; dry biomass was 0.762 g/l; chlorophyll-a was 13.3 mg/l in BG11 culture medium (7.5 pH, 24±2ºC, 500 ml/min. aeration. According to biochemical analysis; total protein amount was 42.59% (dw/w; total lipid amount was 5.23% (dw/w and vitamin E amount was 3694.24 µg/glipid. The most abundant fatty acid was linolenic acid (35.18%; amino acid was glutamic acid (46.9 mg/g.

  13. Electronic Properties of Functional Biomolecules at Metal/Aqueous Solution Interfaces

    DEFF Research Database (Denmark)

    Zhang, Jingdong; Chi, Qijin; Kuznetsov, A.M.

    2002-01-01

    in electronic properties and stochastic single-molecule features and can be probed by new methods which approach the single-molecule level. Olle of these is in situ scanning tunneling microscopy (STM) in which single-molecule electronic properties directly in aqueous solution are probed. In situ STM combined...... single-molecule interfacial electron transfer (ET) steps. Theories of electrochemical ET and in situ STM of redox molecules as well as specific cases are addressed. Two-step in situ STM represents different molecular mechanisms and even new ET phenomena, related to coherent many-electron transfer...

  14. Electronic properties of single-molecule junction: Effect of the molecular distortion

    International Nuclear Information System (INIS)

    Gao, W.; Zhao, M.; Jiang, Q.

    2009-01-01

    For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

  15. Dynamical and electronic properties of rare-earth aluminides

    Science.gov (United States)

    Sharma, Ramesh; Sharma, Yamini

    2018-04-01

    Rare-earth dialuminides belong to a large family of compounds that stabilize in cubic MgCu2 structure. A large number of these compounds are superconducting, amongst these YAl2, LaAl2 and LuAl2 have been chosen as reference materials for studying 4f-electron systems. In order to understand the role of the RE atoms, we have applied the FPLAPW and PAW methods within the density functional theory (DFT). Our results show that the contribution of RE atoms is dominant in both electronic structure and phonon dispersion. The anomalous behavior of superconducting LaAl2 is well explained from an analysis of the electron localization function (ELF), Bader charge analysis, density of electronic states as well as the dynamical phonon vibrational modes. The interaction of phonon modes contributed by low frequency vibrations of La atoms with the high density La 5d-states at EF in LaAl2 lead to strong electron-phonon coupling.

  16. Superconducting properties and electronic structure of NaBi

    International Nuclear Information System (INIS)

    Kushwaha, S K; Krizan, J W; Gibson, Q D; Cava, R J; Xiong, J; Liang, T; Ong, N P; Klimczuk, T

    2014-01-01

    Resistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. T c , the electronic contribution to the specific heat γ, the ΔC p /γT c ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol −1  K −2 , 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λ ep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence length are found to be 250 Oe and 115 nm, respectively. Electronic structure calculations show NaBi to be a good metal, in agreement with the experiments; the p x and p y orbitals of Bi dominate the electronic states at the Fermi Energy. (fast track communication)

  17. Somatic embryogenesis, scanning electron microscopy, histology and biochemical analysis at different developing stages of embryogenesis in six date palm (Phoenix dactylifera L.) cultivars

    Science.gov (United States)

    Aslam, Junaid; Khan, Saeed Ahmad; Cheruth, Abdul Jaleel; Mujib, Abdul; Sharma, Maheshwar Pershad; Srivastava, Prem Shanker

    2011-01-01

    An efficient somatic embryogenesis system has been established in six date palm (Phoenix dactylifera L.) cultivars (Barhee, Zardai, Khalasah, Muzati, Shishi and Zart). Somatic embryogenesis (SE) was growth regulators and cultivars dependent. Friable embryogenic callus was induced from excised shoot tips on MS medium supplemented with various auxins particularly 2,4-dichlorophenoxyacetic acid (2,4-D, 1.5 mg 1−l). Suspension culture increased embryogenesis potentiality. Only a-naphthaleneacetic acid (NAA, 0.5 mg 1−1) produced somatic embryos in culture. Somatic embryos germinated and converted into plantlets in N6-benzyladenine (BAP, 0.75 mg 1−l) added medium following a treatment with thidiazuron (TDZ, 1.0 mg 1−l) for maturation. Scanning electron microscopy showed early stages of somatic embryo particularly, globular types, and was in masses. Different developing stages of embryogenesis (heart, torpedo and cotyledonary) were observed under histological preparation of embryogenic callus. Biochemical screening at various stages of somatic embryogenesis (embryogenic callus, somatic embryos, matured, germinated embryos and converted plantlets) of date palm cultivars has been conducted and discussed in detail. The result discussed in this paper indicates that somatic embryos were produced in numbers and converted plantlets can be used as a good source of alternative propagation. Genetic modification to the embryo precursor cell may improve the fruit quality and yield further. PMID:23961149

  18. Plasma sheath properties calculated using measured secondary electron emission coefficients

    International Nuclear Information System (INIS)

    Pedgley, J.M.; McCracken, G.M.

    1993-01-01

    Measurements of secondary electron emission (SEE) are presented for graphite, hydrogen-implanted graphite and an amorphous graphite (a-C:H) carbon layer, over a wide range of energies and angles of incidence. These data have been integrated over a Maxwellian velocity distribution to simulate the effect of SEE due to plasma electrons. The SEE yields have then been used to calculate plasma sheath potentials, sheath heat transmission coefficients and sputtering yields for a range of ions as a function of plasma temperature. The increased SEE yield with temperature reduces the normalized sheath potential and increases the sheath transmission coefficient markedly. The role of space charge in the sheath is discussed. (Author)

  19. Electronic and gas sensing properties of soluble phthalocyanines

    Czech Academy of Sciences Publication Activity Database

    Pochekaylov, Sergey; Rais, David; Nešpůrek, Stanislav; Rakušan, J.; Karásková, M.

    2009-01-01

    Roč. 27, č. 3 (2009), s. 781-795 ISSN 0137-1339. [International Conference on Electtrical and Related Properties of Organic Solids /11./. Wroclaw, 13.07.2008-17.07.2008] R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : substituted phthalocyanine * nitrogen dioxide sensor * optical properties Subject RIV: CD - Macromolecular Chemistry Impact factor: 0.384, year: 2009

  20. Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

    KAUST Repository

    Sutton, Christopher

    2015-10-30

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

  1. Biochemical properties of the plasma of rats with the experimentally induced hepatitis after oral administration of sodium diclofenac

    Directory of Open Access Journals (Sweden)

    V. Gryshchenko

    2017-04-01

    Full Text Available We conducted an analysis of the metabolic activity of the liver and defined the peculiarities of biochemical parameters and macroelement composition of blood plasma of rats with experimentally induced toxic hepatitis. Hepatopathology was modeled by oral administration of sodium diclofenac at a dose of 12.5 mg/kg of body mass to rats during 14 days. For the preparation of plasma, rat blood was collected from the abdominal aorta into test-tubes with heparin, and then it was centrifuged at 1500 rev./min for 15–20 min. Then we studied biochemical parameters of blood indicators (level of total protein, albumin, total and conjugated bilirubin, glucose, creatinine, urea, triacylglycerols, cholesterol, thymol test value, activities of ALT, AST, LP and GGT, amylase and lipase and also its macroelement composition: concentration of sodium, potassium, phosphorus, calcium, magnesium and chlorine using automatic biochemical analyzer «BioSystem A15» (Spain according to the recommendations of the International Federation of Clinical Chemistry (IFCC Experts Panel. The results of the introduction in the laboratory rats of drug-induced toxic hepatitis indicate a decrease of metabolic activity of hepatocytes under this hepatopathology. The results showed a decrease in total protein by 17%, albumin by 11%, glucose by 6% , triacylglycerols by 53%, cholesterol by 54%, and an appreciable increase in thymol test value (by a factor of 2.8. Besides this, disruption of the liver pigment function, development of cytolytic syndrome and intrahepatic cholestasis were revealed in the affected animals. The increased activity of the studied blood enzymes (ALT by 28%, AST by 45%, LP by 30%, GGT by a factor of 2.1 confirmed these disruptions. The increase in AST/ALT by 12% ratio confirmed destructive changes in cell membranes, including mitochondrial membranes, caused by metabolic changes under the toxic influence of sodium diclofenac. The increased activities of α-amylase by

  2. Acetylcholinesterase of the sand fly, Phlebotomus papatasi (Scopoli): cDNA sequence, baculovirus expression, and biochemical properties.

    Science.gov (United States)

    Temeyer, Kevin B; Brake, Danett K; Tuckow, Alexander P; Li, Andrew Y; Pérez de León, Adalberto A

    2013-02-04

    Millions of people and domestic animals around the world are affected by leishmaniasis, a disease caused by various species of flagellated protozoans in the genus Leishmania that are transmitted by several sand fly species. Insecticides are widely used for sand fly population control to try to reduce or interrupt Leishmania transmission. Zoonotic cutaneous leishmaniasis caused by L. major is vectored mainly by Phlebotomus papatasi (Scopoli) in Asia and Africa. Organophosphates comprise a class of insecticides used for sand fly control, which act through the inhibition of acetylcholinesterase (AChE) in the central nervous system. Point mutations producing an altered, insensitive AChE are a major mechanism of organophosphate resistance in insects and preliminary evidence for organophosphate-insensitive AChE has been reported in sand flies. This report describes the identification of complementary DNA for an AChE in P. papatasi and the biochemical characterization of recombinant P. papatasi AChE. A P. papatasi Israeli strain laboratory colony was utilized to prepare total RNA utilized as template for RT-PCR amplification and sequencing of cDNA encoding acetylcholinesterase 1 using gene specific primers and 3'-5'-RACE. The cDNA was cloned into pBlueBac4.5/V5-His TOPO, and expressed by baculovirus in Sf21 insect cells in serum-free medium. Recombinant P. papatasi acetylcholinesterase was biochemically characterized using a modified Ellman's assay in microplates. A 2309 nucleotide sequence of PpAChE1 cDNA [GenBank: JQ922267] of P. papatasi from a laboratory colony susceptible to insecticides is reported with 73-83% nucleotide identity to acetylcholinesterase mRNA sequences of Culex tritaeniorhynchus and Lutzomyia longipalpis, respectively. The P. papatasi cDNA ORF encoded a 710-amino acid protein [GenBank: AFP20868] exhibiting 85% amino acid identity with acetylcholinesterases of Cx. pipiens, Aedes aegypti, and 92% amino acid identity for L. longipalpis. Recombinant P

  3. Innovation and development of exhibition electronic-commerce based on the properties of electronic-commerce

    Science.gov (United States)

    Zhang, Jiankang

    2017-06-01

    There are two roadmaps of accomplishing exhibition electronic-commerce innovation and development. The first roadmap is that the exhibition organizers should seek mutual benefit cooperation with professional electronic-commerce platform of correspondent area with exhibition projects, thus help exhibitors realize their market object. The second roadmap is to promote innovation and development of electronic-commerce (Business-to-Customer) between both exhibitors and purchasers. Exhibition electronic-commerce must focus on innovative development in the following functions: market research and information service; advertising and business negotiation; online trading and online payment. With the aid of electronic-commerce, exhibition enterprise could have distinctive strengths such as transactions with virtualization, transparency, high efficiency and low cost, enhancing market link during enterprise research and development, promoting the efficiency of internal team collaboration and the individuation of external service, and optimizing resource allocation.

  4. Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

    KAUST Repository

    Goumri-Said, Souraya

    2010-08-01

    In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. © 2010 Elsevier B.V. All rights reserved.

  5. Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

    Science.gov (United States)

    Kazemi, Samira; Moradian, Rostam

    2018-05-01

    We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

  6. Electronic properties and Compton profiles of silver iodide

    Indian Academy of Sciences (India)

    scattering correction upto triple scattering. The contribution from the higher-order scattering is expected within the statistical errors of the experiment. Further, as suggested by our group [26], we have also corrected the experimental profile for the bremsstrahlung (BS) background due to photo and Compton recoiled electrons.

  7. Density functional study of : Electronic and optical properties

    Indian Academy of Sciences (India)

    K C Bhamu

    2017-06-20

    Jun 20, 2017 ... used as an inner layer of solar cells for electricity gen- eration. This peculiar characteristic has established a benchmark in invisible electronics and opened a new era in solar cell technology [5–9]. Dietrich and Jansen [10] synthesized and reported the 3R phase of AgScO2. Shannon et al [11] reported.

  8. Super heavy element Copernicium: Cohesive and electronic properties revisited

    Science.gov (United States)

    Gyanchandani, Jyoti; Mishra, Vinayak; Dey, G. K.; Sikka, S. K.

    2018-01-01

    First principles scalar relativistic (SR) calculations with and without including the spin orbit (SO) interactions have been performed for solid Copernicium (Cn) to determine its ground state equilibrium structure, volume, bulk modulus, pressure derivative of the bulk modulus, density of states and band structure. Both SR and SR+SO calculations have been performed with 6p levels treated as part of core electrons and also as part of valence electrons. These calculations have been performed for the rhombohedral, BCT, FCC, HCP, BCC and SC structures. Results have been compared with the results for Hg which is lighter homologue of Cn in the periodic table. We find hcp to be the stable crystal structure at SR level of theory and also at SR+SO level of theory when the 6p electrons are treated as part of core electrons. With 6p as part of valence electrons, SR+SO level of computations, however, yield bcc structure to be the most stable structure. Equilibrium volume (V0) of the most stable crystal structure at SR level of theory viz. hcp structure is 188.66 a.u.3whereas its value for the bcc structure, the equilibrium ground state structure at SR+SO level of theory is 165.71 a.u.3 i.e a large change due to relativistic effects is seen. The density of states at Fermi level is much smaller in Cn than in Hg, making it a poorer metal than mercury. In addition the cohesive energy of Cn is computed to be almost two times that of Hg for SR+SO case.

  9. Structural and optical properties of electron beam evaporated CdSe ...

    Indian Academy of Sciences (India)

    electronic applications such as photo detection or solar energy conversion, due to its optical and electrical properties, as well as its good chemical and mechanical stability. In order to explore the possibility of using this in optoelectronics, ...

  10. Proton disorder in cubic ice: Effect on the electronic and optical properties

    International Nuclear Information System (INIS)

    Garbuio, Viviana; Pulci, Olivia; Cascella, Michele; Kupchak, Igor; Seitsonen, Ari Paavo

    2015-01-01

    The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder, a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation

  11. Electron transport and electrocatalytic properties of MWCNT/nickel nanocomposites: hydrazine and diethylaminoethanethiol as analytical probes

    CSIR Research Space (South Africa)

    Adekunle, AS

    2010-06-01

    Full Text Available This work describes the electron transport and electrocatalytic properties of chemically-synthesized nickel (Ni) and nickel oxide (NiO) nanoparticles supported on multi-walled carbon nanotubes (MWCNT) platforms. Successful modification...

  12. Electronic properties of one-dimensional C36 polymers

    International Nuclear Information System (INIS)

    Huang Yuanhe; Du Shixuan; Chen Yuanmei; Li Yuxue; Liu Ruozhuang

    2002-01-01

    Electronic structures for several neutral and anionic one-dimensional (1D) C 36 polymers are investigated by using the ab initio self-consistent-field crystal orbital method based on the B3LYP (Becke-Lee-Yang-Parr) density functional theory. Calculations show that all the neutral polymers are semiconductors with energy gaps in the range from 0.55 to 2.04 eV. The possibilities of superconducting and Peierls phase transitions are also explored for these metallic anionic polymers at the same time. It is found that the intramolecular electron-phonon (e-p) coupling in metallic 1D C 36 polymers plays an important role in producing high superconducting transition temperatures (T c ). The estimated Peierls phase transition temperatures (T p ) are very small due to the very weak intermolecular e-p interactions. (author)

  13. Temperature dependence of electronic transport property in ferroelectric polymer films

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, X.L.; Wang, J.L., E-mail: jlwang@mail.sitp.ac.cn; Tian, B.B.; Liu, B.L.; Zou, Y.H.; Wang, X.D.; Sun, S.; Sun, J.L., E-mail: jlsun@mail.sitp.ac.cn; Meng, X.J.; Chu, J.H.

    2014-10-15

    Highlights: • The ferroelectric polymer was fabricated by Langmuir–Blodgett method. • The electrons as the dominant injected carrier were conformed in the ferroelectric polymer films. • The leakage current conduction mechanisms in ferroelectric polymer were investigated. - Abstract: The leakage current mechanism of ferroelectric copolymer of polyvinylidene fluoride with trifluoroethylene prepared by Langmuir–Blodgett was investigated in the temperature range from 100 K to 350 K. The electron as the dominant injected carrier was observed in the ferroelectric copolymer films. The transport mechanisms in copolymer strongly depend on the temperature and applied voltage. From 100 K to 200 K, Schottky emission dominates the conduction. With temperature increasing, the Frenkel–Poole emission instead of the Schottky emission to conduct the carrier transport. When the temperature gets to 260 K, the leakage current becomes independent of temperature, and the space charge limited current conduction was observed.

  14. Properties of the steady state distribution of electrons in semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Muscato, Orazio; Di Stefano, Vincenza [Catania Univ. degli Studi (Italy). Dipt. di Matematica e Informatica; Wagner, Wolfgang [Weierstrass-Institut fuer Angewandte Analysis und Stochastik (WIAS) im Forschungsverbund Berlin e.V. (Germany)

    2010-07-01

    This paper studies a Boltzmann transport equation with several electronphonon scattering mechanisms, which describes the charge transport in semiconductors. The electric field is coupled to the electron distribution function via Poisson's equation. Both the parabolic and the quasi-parabolic band approximations are considered. The steady state behaviour of the electron distribution function is investigated by a Monte Carlo algorithm. More precisely, several nonlinear functionals of the solution are calculated that quantify the deviation of the steady state from a Maxwellian distribution with respect to the wave-vector. On the one hand, the numerical results illustrate known theoretical statements about the steady state and indicate possible directions for future studies. On the other hand, the nonlinear functionals provide tools that can be used in the framework of Monte Carlo algorithms for detecting regions in which the steady state distribution has a relatively simple structure, thus providing a basis for domain decomposition methods. (orig.)

  15. Protonated serotonin: Geometry, electronic structures and photophysical properties

    Science.gov (United States)

    Omidyan, Reza; Amanollahi, Zohreh; Azimi, Gholamhassan

    2017-07-01

    The geometry and electronic structures of protonated serotonin have been investigated by the aim of MP2 and CC2 methods. The relative stabilities, transition energies and geometry of sixteen different protonated isomers of serotonin have been presented. It has been predicted that protonation does not exhibit essential alteration on the S1 ← S0 electronic transition energy of serotonin. Instead, more complicated photophysical nature in respect to its neutral analogue is suggested for protonated system owing to radiative and non-radiative deactivation pathways. In addition to hydrogen detachment (HD), hydrogen/proton transfer (H/PT) processes from ammonium to indole ring along the NH+⋯ π hydrogen bond have been predicted as the most important photophysical consequences of SERH+ at S1 excited state. The PT processes is suggested to be responsible for fluorescence of SERH+ while the HD driving coordinate is proposed for elucidation of its nonradiative deactivation mechanism.

  16. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 39; Issue 1. Structural and electronic ... S Méçabih1 B Abbar1 B Bouhafs1. Laboratoire de Modélisation et de Simulation en Sciences des Matériaux, Département de Physique, Faculté des Sciences, Université Djillali Liabès, Bp 89, Sidi Bel Abbes 22000, Algeria ...

  17. Vibrational properties of water under confinement: Electronic effects

    Energy Technology Data Exchange (ETDEWEB)

    Donadio, D; Cicero, G; Schwegler, E; Sharma, M; Galli, G

    2008-10-17

    We compare calculations of infrared (IR) spectra of water confined between non polar surfaces, carried out using ab initio and classical simulations. Ab-initio results show important differences between IR spectra and vibrational density of state, unlike classical simulations. These differences originate from electronic charge fluctuations at the interface, whose signature is present in IR spectra but not in the density of states. The implications of our findings for the interpretation of experimental data are discussed.

  18. Magnetic properties of metallic impurities with strongly correlated electrons

    Czech Academy of Sciences Publication Activity Database

    Janiš, Václav; Ringel, Matouš

    2009-01-01

    Roč. 115, č. 1 (2009), s. 30-35 ISSN 0587-4246 R&D Projects: GA ČR GA202/07/0644 Institutional research plan: CEZ:AV0Z10100520 Keywords : And erson impurity * strong electron correlations * spin-polarized solution * three-channel parquet equations * magnetic field Subject RIV: BE - Theoretical Physics Impact factor: 0.433, year: 2009 http://przyrbwn.icm.edu.pl/APP/ABSTR/115/a115-1-5.html

  19. Allenylidene Complexes of Ruthenium: Synthesis, Spectroscopy and Electron Transfer Properties

    Czech Academy of Sciences Publication Activity Database

    Winter, R. F.; Záliš, Stanislav

    2004-01-01

    Roč. 248, 15/16 (2004), s. 1565-1583 ISSN 0010-8545 R&D Projects: GA ČR GA203/03/0821; GA MŠk OC D14.20 Institutional research plan: CEZ:AV0Z4040901 Keywords : spectroscopy * allenylidine complexes of ruthenium * electron transfer Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 6.446, year: 2004

  20. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The hcp structure is very common among the metals and the two atoms per unit cell gives an electronic structure which is more complex than that of the cubic metals. Quite a few .... into 384 sub-prisms. The centroid of each sub-prism is chosen as the g-point. To each g point so chosen, a weighting factor in proportion to the.

  1. TECHNIQUES FOR THE STUDY OF THE ELECTRONIC PROPERTIES.

    Energy Technology Data Exchange (ETDEWEB)

    FERNANDEZ-GARCIA, M.; RODRIGUEZ, J.A.

    2006-06-30

    The electronic structure of a solid is affected by size and altered from the continuous electronic levels forming a band, characteristic of bulk or microsized solids, to discrete-like or quantized levels. This is drastically observed when the particle size goes down to the nano-meter range and is the origin of the so-called ''quantum confinement'' terminology referring to this phenomenon. From a solid state point of view, electronic states of confined materials can be considered as being a superposition of bulk-like states with a concomitant increase of the oscillator strength. The valence/conduction band-width and position observables of a solid oxide are functions of the crystal potential and this, in turn, is perturbed by effect of the size in two ways; a short-range effect induced by the presence of ions with a different coordination number and bond distance, and a large-range one, induced by changes in the Madelung potential of the oxide. Theoretical analyses for oxides show a redistribution of charge when going from large periodic structures to small clusters which is roughly considered small for ionic solids and significantly important for covalent ones. Chapter 1 of this book describes the most recent theoretical frameworks employed to deal with these physical phenomena while here we will describe their influence in physico-chemical observables obtained by spectroscopical techniques.

  2. Mechanical properties and the electronic structure of transition of metal alloys

    Science.gov (United States)

    Arsenault, R. J.; Drew, H. D.

    1977-01-01

    This interdiscipline research program was undertaken in an effort to investigate the relationship between the mechanical strength of Mo based alloys with their electronic structure. Electronic properties of these alloys were examined through optical studies, and the classical solid solution strengthening mechanisms were considered, based on size and molecular differences to determine if these mechanisms could explain the hardness data.

  3. Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

    Energy Technology Data Exchange (ETDEWEB)

    Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

    2012-10-26

    Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

  4. Electronic structure and magnetic properties of selected lanthanide and actinide intermetallic Laves-phase alloys

    DEFF Research Database (Denmark)

    Eriksson, Olle; Johansson, Börje; Brooks, M. S. S.

    1989-01-01

    The electronic structure and magnetic properties of some yttrium and uranium Laves-phase pseudobinary alloys with 3d elements have been calculated. The calculations were done by simulating the electronic structure of the alloy by that of an ordered compound with the same stoichiometry. In general...

  5. Electronic properties and orbital-filling mechanism in Rb-intercalated copper phthalocyanine

    NARCIS (Netherlands)

    Evangelista, F.; Gotter, R.; Mahne, N.; Nannarone, S.; Ruocco, A.; Rudolf, P.

    2008-01-01

    The evolution of the electronic properties of a thin film of copper phthalocyanine deposited on Al(100) and progressively intercalated with rubidium atoms was followed by photoemission and X-ray absorption spectroscopies. Electron donation from the Rb atoms to the C32H16N8Cu molecules results in the

  6. Electronic absorption spectra and nonlinear optical properties of ...

    Indian Academy of Sciences (India)

    Administrator

    To calculate the spectroscopic and NLO properties, we use correction vector method,. 24 which implicitly ... Lewis acid–Lewis base interactions within the CO2 molecules. The O–C–O angle in this case becomes ..... Ishii R, Okazaki S, Odawara O, Okada I, Misawa M and Fukunaga T 1995 Fluid Phase Equilibria 104 291. 16.

  7. Electronic absorption spectra and nonlinear optical properties of CO ...

    Indian Academy of Sciences (India)

    We have investigated the structural aspects of several carbon dioxide molecular aggregates and their spectroscopic and nonlinear optical properties within the quantum chemical theory framework. We find that, although the single carbon dioxide molecule prefers to be in a linear geometry, the puckering of angles occur in ...

  8. Electronic properties of H-terminated diamond in electrolyte solutions

    Czech Academy of Sciences Publication Activity Database

    Nebel, C.E.; Rezek, Bohuslav; Shin, D.; Watanabe, H.; Yamamoto, T.

    2006-01-01

    Roč. 99, č. 3 (2006), 033711/1-033711/4 ISSN 0021-8979 Institutional research plan: CEZ:AV0Z10100521 Keywords : surface conductivity * electrochemical analytical methods * electrical properties of semiconductor–electrolyte contacts Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.316, year: 2006

  9. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    and efficient method for the calculation of the ground-state properties of materials [22 ... Murnaghan equation of state [28]. The optimization curves for the compounds are shown in figure 2. In the ground state, a (Å), B (GPa) and Bo are evaluated. The calculated ... the cubic structure only three elastic constants are required.

  10. Density functional study of : Electronic and optical properties

    Indian Academy of Sciences (India)

    K C Bhamu

    2017-06-20

    Jun 20, 2017 ... the refractive index in zero frequency limits is 2.42. The absorption coefficient predicts the applicability of AgScO2 in solar cells and flat panel liquid crystal display as a transparent top window layer. Keywords. Density functional theory; band structure; optical properties. PACS Nos 71.15.Mb; 71.20.−b; 78.20.

  11. Electronic properties of germanane field-effect transistors

    NARCIS (Netherlands)

    Madhushankar, B.N.; Kaverzin, A.; Giousis, T.; Potsi, G.; Gournis, D.; Rudolf, P.; Blake, G.R.; van der Wal, C.H.; van Wees, B.J.

    2017-01-01

    A new two dimensional (2D) material—germanane—has been synthesised recently with promising electrical and optical properties. In this paper we report the first realisation of germanane field-effect transistors fabricated from multilayer single crystal flakes. Our germanane devices show transport in

  12. DFT study on structure, electronic properties, and reactivity of cis ...

    Indian Academy of Sciences (India)

    bases (HSAB) principle. HSAB principle states that,. 'hard acids prefer to coordinate with hard bases and soft acids prefer to coordinate with soft bases for both their thermodynamic and kinetic properties'.24,25. The relationship between OC–Fe–CO bond angles and backbonding to CO for the isomers discussed above.

  13. First Principle Calculation of Electronic, Optical Properties and Photocatalytic Potential of CuO Surfaces

    OpenAIRE

    Ahmad, Faozan

    2016-01-01

    We have performed DFT calculations of electronic structure, optical properties and photocatalytic potential of the low-index surfaces of CuO. Photocatalytic reaction on the surface of semiconductor requires the appropriate band edge of the semiconductor surface to drive redox reactions. The calculation begins with the electronic structure of bulk system; it aims to determine realistic input parameters and band gap prediction. CuO is an antiferromagnetic material with strong electronic correla...

  14. Effect of contrasting crop rotation systems on soil chemical and biochemical properties and plant root growth in organic farming: First results

    Directory of Open Access Journals (Sweden)

    Elga Monaci

    2017-12-01

    Full Text Available Organic farming is claimed to improve soil fertility. Nonetheless, among organic practices, net C-inputs may largely vary in amount and composition and produce different soil conditions for microbial activity and plant-root system adaptation and development. In this study, we hypothesised that, in the regime of organic agriculture, soil chemical and biochemical properties can substantially differ under contrasting crop rotation systems and produce conditions of soil fertility to which the plant responds through diverse growth and production. The impact of 13 years of alfalfa-crop rotation (P-C and annual crop rotation (A-C was evaluated on the build up of soil organic carbon (SOC, active (light fraction organic matter, LFOM; water soluble organic carbon, WSOC and humic fraction [fulvic acids carbon (FAC, humic acids carbon (HAC], soil biochemical properties [microbial biomass carbon (MBC, basal respiration (dBR, alkaline phosphatase (AmP, arylsulfatase (ArS, orto-diphenoloxidase (o- DPO] and the amount of available macro-nutrients (N, P, and S at two different soil depths (0-10 cm and 10-30 cm before and after cultivation of wheat. We also studied the response of root morphology, physiology and yield of the plant-root system of wheat. Results showed that the level of soil fertility and plant-root system behaviour substantially differed under the two crop rotation systems investigated here. We observed high efficiency of the P-C soil in the build up of soil organic carbon, as it was 2.9 times higher than that measured in the A-C soil. With the exception of o-DPO, P-C soil always showed a higher level of AmP and ArS activity and an initial lower amount of available P and S. The P-C soil showed higher rootability and promoted thinner roots and higher root density. In the P-C soil conditions, the photosynthesis and yield of durum wheat were also favoured. Finally, cultivation of wheat caused an overall depletion of the accrued fertility of soil

  15. Understanding the properties of inorganic benzenes based on π-electron densities.

    Science.gov (United States)

    Wu, Wenjie; Li, Xiaoyan; Meng, Lingpeng; Zheng, Shijun; Zeng, Yanli

    2015-03-12

    The properties of inorganic benzenes have been investigated by means of second-order Møller-Plesset perturbation theory (MP2) calculations and quantum theory of atoms in molecules (QTAIM) studies. In this work, the σ- and π-electron densities were separated from the total electron densities, and it was therefore possible to evaluate the contributions of σ and π electrons to the chemical bonds and properties of inorganic benzenes. The following conclusions are given: (1) The π-attractors' positions correlate to their respective atomic radii. With increasing atomic number in the same period, the attractor of π-electron densities becomes closer to its respective nucleus. With increasing atomic number in the main group, the position of the π attractor becomes farther from its respective nucleus. (2) The strength of the chemical bonds of the inorganic benzene rings is determined by σ-electron densities, not π-electron densities; their bonding character is mainly determined by the σ-electron density; however, the role of the π-electron density cannot be neglected. (3) For the inorganic benzenes studied, the electron localization function for π (ELFπ) values are related to the differences of the electronegativity between the neighboring atoms of the inorganic benzene rings, Δχ(X,Y). The smaller the difference of Δχ(X,Y), the higher the value of ELFπ, resulting in more aromatic properties of the inorganic benzenes.

  16. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    of describing the core electrons employed - is also presented. The investigation of the binding of graphene on metallic model surfaces is presented comparing the results from traditional exchange and correlation functionals to the results obtained with a new type of non-local functional, which includes van der...... hydrogen passivation. A joint experimental and theoretical study of the mechanism by which suspended graphene is etched by catalytically active silver nanoparticles have been studied. The experimental observation of zigzag channels is elucidated by the DFT calculations, which show that the armchair edges...

  17. Structural and electronic properties of Ag-Pd superlattices

    Science.gov (United States)

    Verstraete, Matthieu J.; Dumont, Jacques; Sporken, Robert; Johnson, R. L.; Wiame, Frédéric; Temst, Kristiaan; Swerts, Johan; Mirabella, Frédéric; Ghijsen, Jacques; Gonze, Xavier

    2004-11-01

    The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab initio calculations. Synchrotron-radiation induced photoelectron spectroscopy characterizations of the work function and the valence band structure are compared to and explained by calculations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with synchrotron-radiation induced photoelectron spectroscopy, x-ray diffraction and scanning tunneling microscopy measurements. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the calculations.

  18. Structures and electronic properties of WmCun(n+m≤7) clusters

    Indian Academy of Sciences (India)

    46

    Keywords: WmCun(m+n≤7)clusters, structure and stability, electronic property, density functional theory. 1. Introduction ... studied physically and chemically on their unique properties for the characters like large specific surface and catalytic activity which are ..... No matter whether the average atomic binding energies of ...

  19. Biochemical Properties of a New Cold-Active Mono- and Diacylglycerol Lipase from Marine Member Janibacter sp. Strain HTCC2649

    Directory of Open Access Journals (Sweden)

    Dongjuan Yuan

    2014-06-01

    Full Text Available Mono- and di-acylglycerol lipase has been applied to industrial usage in oil modification for its special substrate selectivity. Until now, the reported mono- and di-acylglycerol lipases from microorganism are limited, and there is no report on the mono- and di-acylglycerol lipase from bacteria. A predicted lipase (named MAJ1 from marine Janibacter sp. strain HTCC2649 was purified and biochemical characterized. MAJ1 was clustered in the family I.7 of esterase/lipase. The optimum activity of the purified MAJ1 occurred at pH 7.0 and 30 °C. The enzyme retained 50% of the optimum activity at 5 °C, indicating that MAJ1 is a cold-active lipase. The enzyme activity was stable in the presence of various metal ions, and inhibited in EDTA. MAJ1 was resistant to detergents. MAJ1 preferentially hydrolyzed mono- and di-acylglycerols, but did not show activity to triacylglycerols of camellia oil substrates. Further, MAJ1 is low homologous to that of the reported fungal diacylglycerol lipases, including Malassezia globosa lipase 1 (SMG1, Penicillium camembertii lipase U-150 (PCL, and Aspergillus oryzae lipase (AOL. Thus, we identified a novel cold-active bacterial lipase with a sn-1/3 preference towards mono- and di-acylglycerides for the first time. Moreover, it has the potential, in oil modification, for special substrate selectivity.

  20. Biochemical characterization and pharmacological properties of a phospholipase A2 myotoxin inhibitor from the plasma of the snake Bothrops asper.

    Science.gov (United States)

    Lizano, S; Lomonte, B; Fox, J W; Gutiérrez, J M

    1997-01-01

    A protein that neutralizes the biological activities of basic phospholipase A2 (PLA2) myotoxin isoforms from the venom of the snake Bothrops asper was isolated from its blood by affinity chromatography with Sepharose-immobilized myotoxins. Biochemical characterization of this B. asper myotoxin inhibitor protein (BaMIP) indicated a subunit molecular mass of 23-25 kDa, an isoelectric point of 4, and glycosylation. Gel-filtration studies revealed a molecular mass of 120 kDa, suggesting that BaMIP possesses an oligomeric structure composed of five 23-25 kDa subunits. Functional studies indicated that BaMIP inhibits the PLA2 activity of B. asper basic myotoxins I and III, as well as the myotoxicity and edema-forming activity in vivo and cytolytic activity in vitro towards cultured endothelial cells, of all four myotoxin isoforms (I-IV) tested. Sequence analysis of the first 63 amino acid residues from the N-terminus of BaMIP indicated more than 65% sequence similarity to the PLA2 inhibitors isolated from the blood of the crotalid snakes Trimeresurus flavoviridis and Agkistrodon blomhoffii siniticus. These inhibitors also share sequences similar to the carbohydrate-recognition domains of human and rabbit cellular PLA2 receptors, suggesting a common domain evolution among snake plasma PLA2 inhibitors and mammalian PLA2 receptors. Despite this similarity, this is the first description of a natural anti-myotoxic factor from snake blood. PMID:9307037

  1. Analyzing the performance of PROSPECT model inversion based on different spectral information for leaf biochemical properties retrieval

    Science.gov (United States)

    Sun, Jia; Shi, Shuo; Yang, Jian; Du, Lin; Gong, Wei; Chen, Biwu; Song, Shalei

    2018-01-01

    Leaf biochemical constituents provide useful information about major ecological processes. As a fast and nondestructive method, remote sensing techniques are critical to reflect leaf biochemistry via models. PROSPECT model has been widely applied in retrieving leaf traits by providing hemispherical reflectance and transmittance. However, the process of measuring both reflectance and transmittance can be time-consuming and laborious. Contrary to use reflectance spectrum alone in PROSPECT model inversion, which has been adopted by many researchers, this study proposes to use transmission spectrum alone, with the increasing availability of the latter through various remote sensing techniques. Then we analyzed the performance of PROSPECT model inversion with (1) only transmission spectrum, (2) only reflectance and (3) both reflectance and transmittance, using synthetic datasets (with varying levels of random noise and systematic noise) and two experimental datasets (LOPEX and ANGERS). The results show that (1) PROSPECT-5 model inversion based solely on transmission spectrum is viable with results generally better than that based solely on reflectance spectrum; (2) leaf dry matter can be better estimated using only transmittance or reflectance than with both reflectance and transmittance spectra.

  2. Role of first-neighbor geometry in the electronic and mechanical properties of atomic contacts

    Science.gov (United States)

    Sabater, C.; Dednam, W.; Calvo, M. R.; Fernández, M. A.; Untiedt, C.; Caturla, M. J.

    2018-02-01

    We study in detail, via experimental measurements, atomistic simulations, and density functional theory transport calculations, the process of formation and the resulting electronic properties of atomic-sized contacts made of Au, Ag, and Cu. Our data analysis of both experimental results and simulations leads to a precise relationship between geometry and electronic transmission—we reestablish the significant influence of the number of first neighbors on the electronic properties of atomic-sized contacts. This result allows us also to interpret subtle differences between the metals during the process of contact formation as well as the characteristics of the resulting contacts.

  3. Effects of breathing and oblong mode phonons on transport properties in a single-electron transistor.

    Science.gov (United States)

    Nishiguchi, Norihiko; Wybourne, Martin N

    2010-02-17

    We investigate theoretically the transport characteristics of a single-electron transistor affected by the dynamic deformation of the device configuration due to phonons. By considering changes in capacitances and tunnel resistances caused by the breathing and oblong vibrations of the island that forms part of the transistor, we formulate the electron-phonon interaction peculiar to the device and derive its transport properties by means of the master equation. For a single electron transistor with a gold nanoparticle island of radius 1 nm, we demonstrate the contribution to the transport properties that originates from tunneling channels associated with THz phonon emission and absorption.

  4. Computation and analysis of the electron transport properties for nitrogen and air inductively-coupled plasmas

    Science.gov (United States)

    Yu, Minghao; Kihara, Hisashi; Abe, Ken-ichi; Takahashi, Yusuke

    2015-06-01

    A relatively simple method for calculating accurately the third-order electron transport properties of nitrogen and air thermal plasmas is presented. The electron transport properties, such as the electrical conductivity and the electron thermal conductivity, were computed with the best and latest available collision cross-section data in the temperature and pressure ranges of T = 300 - 15000 K and p = 0.01 - 1.0 atm, respectively. The results obtained under the atmospheric pressure condition showed good agreements with the experimental and the high-accuracy theoretical results. The presently-introduced method has good application potential in numerical simulations of nitrogen and air inductively-coupled plasmas.

  5. Effects of a Wildfire on Selected Physical, Chemical and Biochemical Soil Properties in a Pinus massoniana Forest in South China

    Directory of Open Access Journals (Sweden)

    Li Xue

    2014-11-01

    Full Text Available Pinus massoniana forests bordering South China are often affected by wildfires. Fires cause major changes in soil properties in many forest types but little is known about the effects of fire on soil properties in these P. massoniana forests. Such knowledge is important for providing a comprehensive understanding of wildfire effects on soil patterns and for planning appropriate long-term forest management in these forests. Changes in soil physical properties, carbon, nutrients, and enzymes were investigated in a P. massoniana forest along a wildfire-induced time span consisting of an unburned soil, and soils 0, one, four, and seven years post-fire. Soil (0–10 cm was collected from burned and unburned sites immediately and one, four, and seven years after a wildfire. The wildfire effects on soil physical and chemical properties and enzyme activities were significantly different among treatment variation, time variation, and treatment-by-time interaction. Significant short-term effects on soil physical, chemical, and biological properties were found, which resulted in a deterioration of soil physical properties by increasing soil bulk density and decreasing macropores and capillary moisture. Soil pH increased significantly in the soil one-year post-fire. Carbon, total nitrogen (N and phosphorus (P, and available N and P increased significantly immediately and one year after the wildfire and decreased progressively to concentrations lower than in the unburned soil. Total potassium (K and exchangeable K increased immediately after the wildfire and then continuously decreased along the burned time-span. Urease, acid phosphatase, and catalase activities significantly decreased compared to those in the unburned soil. In fire-prone P. massoniana forests, wildfires may significantly influence soil physical properties, carbon, nutrients, and enzyme activity.

  6. The effect of running, strength, and vibration strength training on the mechanical, morphological, and biochemical properties of the Achilles tendon in rats

    DEFF Research Database (Denmark)

    Legerlotz, Kirsten; Schjerling, Peter; Langberg, Henning

    2007-01-01

    (HVST; n = 6), and high strength-trained (HST; n = 6) group. After a 12-wk-long experimental period, the Achilles tendon was tested mechanically and the cross-sectional area, the soleus and gastrocnemius muscle mass, and mRNA concentration of collagen I, collagen III, tissue inhibitor...... on the mechanical, morphological, and biochemical properties of the Achilles tendon. Sixty-four female Sprague-Dawley rats were divided into five groups: nonactive age-matched control (AMC; n = 20), voluntary wheel running (RT; n = 20), vibration strength-trained (LVST; n = 12), high-vibration strength-trained...... of metalloproteinase-1 (TIMP-1), transforming growth factor-beta, connective tissue growth factor, and matrix metalloproteinase-2 was determined. Neither in the LVST nor in the HVST group could any adaptation of the Achilles tendon be detected, although the training had an effect on the gastrocnemius muscle mass...

  7. Electron beam properties and impedance characterization for storage rings used for free electron lasers

    International Nuclear Information System (INIS)

    Dattoli, G.; Mezi, L.; Renieri, A.; Migliorati, M.; Walker, R.

    2000-01-01

    Good electron beam qualities and stability are the crucial features of Storage Rings dedicated to synchrotron radiation sources or to Free Electron Laser. Most of these characteristics depends on the coupling of the e-beam with the machine environment, which can be in turn modelled in terms of a characteristic impedance, whose absolute value and structure can be used to specify both the stability (longitudinal and transverse) of the beam and its qualities (energy spread, bunch length, peak current ...). In this paper are considered two specific examples of Storage Rings used for FEL operation and analyze their performances by means of semi analytical and numerical methods. The analysis is aimed at clarifying the dependence of beam energy spread and bunch length on beam current and at providing a set of parameters useful for the optimization of Free Electron Laser or synchrotron radiation sources [it

  8. Electronic properties of core-shell nanowire resonant tunneling diodes

    Science.gov (United States)

    2014-01-01

    The electronic sub-band structure of InAs/InP/InAs/InP/InAs core-shell nanowire resonant tunneling diodes has been investigated in the effective mass approximation by varying the core radius and the thickness of the InP barriers and InAs shells. A top-hat, double-barrier potential profile and optimal energy configuration are obtained for core radii and surface shells >10 nm, InAs middle shells barriers. In this case, two sub-bands exist above the Fermi level in the InAs middle shell which belongs to the m = 0 and m = 1 ladder of states that have similar wave functions and energies. On the other hand, the lowest m = 0 sub-band in the core falls below the Fermi level but the m = 1 states do not contribute to the current transport since they reside energetically well above the Fermi level. We compare the case of GaAs/AlGaAs/GaAs/AlGaAs/GaAs which may conduct current with smaller applied voltages due to the larger effective mass of electrons in GaAs and discuss the need for doping. PMID:25288912

  9. Compton profile study and electronic properties of tantalum diboride

    International Nuclear Information System (INIS)

    Raykar, Veera; Bhamu, K.C.; Ahuja, B.L.

    2013-01-01

    We have reported the first-ever experimental Compton profile (CP) of TaB 2 using 20 Ci 137 Cs Compton spectrometer. To compare the experimental data, we have also computed the theoretical CPs using density functional theory (DFT) and hybridization of DFT and Hartree–Fock (HF) within linear combination of the atomic orbitals (LCAO) method. In addition, we have reported energy bands and density of states of TaB 2 using LCAO and full potential-linearized augmented plane wave (FP-LAPW) methods. A real space analysis of CP of TaB 2 confirms its metallic character which is in tune with the cross-overs of Fermi level by energy bands and Fermi surface topology. A comparison of equal-valence-electron-density (EVED) experimental profiles of isoelectronic TaB 2 and NbB 2 show more covalent (or less ionic) character of TaB 2 than that of NbB 2 which is in agreement with available ionicity data. - Highlights: ► Reported first-ever experimental Compton profile (CP) of TaB 2 . ► Interpreted experimental CP using theoretical CP within density functional theory. ► Analyzed equal-valence-electron-density experimental CPs of TaB 2 and NbB 2 . ► Established metallic character by taking Fourier transform of experimental CP. ► Reported energy bands, DOS and Fermi surface of TaB 2 using LCAO and FP-LAPW

  10. Electronic Structure and Properties of Deformed Carbon Nanotubes

    Science.gov (United States)

    Yang, Liu; Arnold, Jim (Technical Monitor)

    2001-01-01

    A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

  11. Electronic and magnetic properties of transition metal doped graphyne

    Science.gov (United States)

    Gangan, Abhijeet Sadashiv; Yadav, Asha S.; Chakraborty, Brahmananda; Ramaniah, Lavanya M.

    2017-05-01

    We have theoretically investigated the interaction of few 3d (V,Mn) and 4d (Y,Zr) transition metals with the γ-graphyne structure using the spin-polarized density functional theory for its potentials application in Hydrogen storage, spintronics and nano-electronics. By doping different TMs we have observed that the system can be either metallic(Y), semi-conducting or half metallic. The system for Y and Zr doped graphyne becomes non-magnetic while V and Mn doped graphyne have a magnetic moments of l μB and 3 μB respectively From bader charge analysis it is seen that there is a charge transfer from the TM atom to the graphyne. Zr and Y have a net charge transfer of 2.15e and 1.73e respectively. Charge density analysis also shows the polarization on the carbon skeleton which becomes larger as the charge transfer for the TM atom increases. Thus we see Y and Zr are better candidates for hydrogen storage devices since they are non-magnetic and have less d electrons which is ideal for kubas-type interactions between hydrogen molecule and TM.

  12. Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

    International Nuclear Information System (INIS)

    Lashgari, Hamed; Boochani, Arash; Shekaari, Ashkan; Solaymani, Shahram; Sartipi, Elmira; Mendi, Rohollah Taghavi

    2016-01-01

    Graphical abstract: - Highlights: • DFT has been applied to investigate the optical properties of 2D-ZnS and 3D-ZnS. • The electronic and the optical properties of 3D-ZnS and 2D-ZnS are compared. • At visible range of energies the transparency of 2D-ZnS is more than the 3D. - Abstract: Density-functional theory has been applied to investigate the electronic and optical properties of graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS have been derived by the examination of the electronic band structures and density of states. The optical properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the dielectric function has been performed so that the peaks and the transition bands have been specified. The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at 11.22 and 19.93 eV within the PBE-GGA, respectively.

  13. Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lashgari, Hamed [Department of Physics, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Boochani, Arash, E-mail: arash_bch@yahoo.com [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Shekaari, Ashkan [Department of Physics, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Solaymani, Shahram [Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Sartipi, Elmira [Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah (Iran, Islamic Republic of); Mendi, Rohollah Taghavi [Department of Physics, Mashhad Branch, Islamic Azad University, Mashhad (Iran, Islamic Republic of)

    2016-04-30

    Graphical abstract: - Highlights: • DFT has been applied to investigate the optical properties of 2D-ZnS and 3D-ZnS. • The electronic and the optical properties of 3D-ZnS and 2D-ZnS are compared. • At visible range of energies the transparency of 2D-ZnS is more than the 3D. - Abstract: Density-functional theory has been applied to investigate the electronic and optical properties of graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS have been derived by the examination of the electronic band structures and density of states. The optical properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the dielectric function has been performed so that the peaks and the transition bands have been specified. The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at 11.22 and 19.93 eV within the PBE-GGA, respectively.

  14. Disentangling the intricate atomic short-range order and electronic properties in amorphous transition metal oxides.

    Science.gov (United States)

    Triana, C A; Araujo, C Moyses; Ahuja, R; Niklasson, G A; Edvinsson, T

    2017-05-17

    Solid state materials with crystalline order have been well-known and characterized for almost a century while the description of disordered materials still bears significant challenges. Among these are the atomic short-range order and electronic properties of amorphous transition metal oxides [aTMOs], that have emerged as novel multifunctional materials due to their optical switching properties and high-capacity to intercalate alkali metal ions at low voltages. For decades, research on aTMOs has dealt with technological optimization. However, it remains challenging to unveil their intricate atomic short-range order. Currently, no systematic and broadly applicable methods exist to assess atomic-size structure, and since electronic localization is structure-dependent, still there are not well-established optical and electronic mechanisms for modelling the properties of aTMOs. We present state-of-the-art systematic procedures involving theory and experiment in a self-consistent computational framework to unveil the atomic short-range order and its role for the electronic properties. The scheme is applied to amorphous tungsten trioxide aWO 3 , which is the most studied electrochromic aTMO in spite of its unidentified atomic-size structure. Our approach provides a one-to-one matching of experimental data and corresponding model structure from which electronic properties can be directly calculated in agreement with the electronic transitions observed in the XANES spectra.

  15. Controlling the electronic properties of the graphene nanoflakes by BN impurities

    Science.gov (United States)

    Mohammed, Mohammed H.

    2018-01-01

    Electronic properties of the graphene nanoflakes (GNFs) can be controlled by using chemical doping method. First-principle of the density functional theory (DFT) method, which is implemented in the Gaussian 09W program are used to investigate the electronic properties, such as electronic band gap, DOS, total energy, dipole moment, HOMO, and LOMO energies of the GNFs with and without various concentrations of the BN impurities in various sites. There are very significant results. My founding results show that these properties of the GNFs depend on the concentrations of BN impurities and the geometrical pattern of the BN impurities in the GNFs. By increasing the distance between these impurities, the electronic band gap and the shape of the DOS are reduced and altered, respectively. So, the results offer that the electronic band gap value depends on the concentrations of BN impurities and sites of these impurities in the GNFs. The electronic dipole moments value is increased by increased the concentrations of the BN impurities. All structures became more stable due to the total energy is increased, excepted B, BN and B2N impurities, which is reduced and make GNFs structure unstable. Then, GNFs can be used in various applications because the electronic properties of the GNFs are controlled and modified with BN impurities.

  16. Electrical properties of irradiated PVA film by using ion/electron beam

    Science.gov (United States)

    Abdelrahman, M. M.; Osman, M.; Hashhash, A.

    2016-02-01

    Ion/electron beam bombardment has shown great potential for improving the surface properties of polymers. Low-energy charged (ion/electron) beam irradiation of polymers is a good technique to modify properties such as electrical conductivity, structural behavior, and their mechanical properties. This paper reports on the effect of nitrogen and electron beam irradiation on the electrical properties of polyvinyl alcohol (PVA) films. PVA films of 4 mm were exposed to a charged (ion/electron) beam for different treatment times (15, 30, and 60 minutes); the beam was produced from a dual beam source using nitrogen gas with the other ion/electron source parameters optimized. The dielectric loss tangent tan δ , electrical conductivity σ , and dielectric constant ɛ ^' } in the frequency range 100 Hz-100 kHz were measured at room temperature. The variation of dielectric constant and loss tangent as a function of frequency was also studied at room temperature. The dielectric constant was found to be strongly dependent on frequency for both ion and electron beam irradiation doses. The real (ɛ ^' }) and imaginary (ɛ ^' ' }) parts of the dielectric constant decreased with frequency for all irradiated and non-irradiated samples. The AC conductivity showed an increase with frequency for all samples under the influence of both ion and electron irradiation for different times. Photoluminescence (PL) spectral changes were also studied. The formation of clusters and defects (which serve as non-radiative centers on the polymer surface) is confirmed by the decrease in the PL intensity.

  17. Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules.

    Science.gov (United States)

    Zhou, Xia-Yu; Rong, Chunying; Lu, Tian; Zhou, Panpan; Liu, Shubin

    2016-05-26

    How to accurately predict electronic properties of a Columbic system with the electron density obtained from experiments such as X-ray crystallography is still an unresolved problem. The information-theoretic approach recently developed in the framework of density functional reactivity theory is one of the efforts to address the issue. In this work, using 27 atoms and 41 molecules as illustrative examples, we present a study to demonstrate that one is able to satisfactorily describe such electronic properties as the total energy and its components with information-theoretic quantities like Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, and Onicescu information energy. Closely related to the earlier attempt of expanding density functionals using simple homogeneous functionals, this work not only confirms Nagy's proof that Shannon entropy alone should contain all the information needed to adequately describe an electronic system but also provides a feasible pathway to map the relationship between the experimentally available electron density and various electronic properties for Columbic systems such as atoms and molecules. Extensions to other electronic properties are straightforward.

  18. Study on the Electronic Transport Properties of Zigzag GaN Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Li Enling; Wang Xiqiang; Hou Liping; Zhao Danna; Dai Yuanbin [Sciences School, Xi' an University of Technology, Xi' an, China 710054 (China); Wang Xuewen [Electronic Information Science and Technology, Northwest University, Xi' an, China 710068 (China)

    2011-02-01

    The electronic transport properties of zigzag GaN nanotubes (n, 0) (4 {<=} n {<=} 9) have been calculated using the density functional theory and non-equilibrium Green's functions method. Firstly, the density functional theory (DFT) is used to optimize and calculate the electronic structure of GaNNTs (n, 0) (4{<=}n{<=}9). Secondly, DFT and non-equilibrium Green function (NEGF) method are also used to predict the electronic transport properties of GaNNTs two-probe system. The results showed: there is a corresponding relation between the electronic transport properties and the valley of state density of each GaNNT. In addition, the volt-ampere curve of GaNNT is approximately linear.

  19. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

    2009-01-01

    techniques and tight-binding calculations to illustrate these materials' transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy we find a strong reduction in electron transmission due to localized states in certain regions of the structure......Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab initio...

  20. Study of 60 Co gamma radiation effects on the biochemical, biological and immunological properties of the Bothrops jararaca venom

    International Nuclear Information System (INIS)

    Guarnieri, M.C.

    1992-01-01

    Gamma radiation, by including different modifications on the toxic, enzymatic and immunological activities of proteins, could be an useful implement for detoxification of snake venoms. The present work was done to study the mechanism of action and effects of gamma rays on the Bothrops jararaca venom, determining the radiation dose that attenuates the toxic and enzymatic activities maintaining the immunological properties of venom, and also the most important free radicals on this process. The results of immuno diffusion, immunoblotting, immunoprecipitation, immunization of mice and rabbits, and neutralization tests, showed the maintenance of antigenic and immunogenic properties and decrease of neutralizing capacity of antibodies induced by 3,000 and 4,000 Gy irradiated venom. Since the immunological properties were the most radioresistant, it was possible to determine the dose of 2,000 Gy, as the ideal radiation dose in the treatment of venoms aiming the improvement of the immunization schedule to obtain bothropic antisera. (author). 164 refs, 19 tabs, 54 figs

  1. Experimental Investigation of Charging Properties of Interstellar Type Silica Dust Grains by Secondary Electron Emissions

    Science.gov (United States)

    Tankosic, D.; Abbas, M. M.

    2013-01-01

    The dust charging by electron impact is an important dust charging processes in astrophysical and planetary environments. Incident low energy electrons are reflected or stick to the grains charging the dust grains negatively. At sufficiently high energies electrons penetrate the grains, leading to excitation and emission of electrons referred to as secondary electron emission (SEE). Available classical theoretical models for calculations of SEE yields are generally applicable for neutral, planar, or bulk surfaces. These models, however, are not valid for calculations of the electron impact charging properties of electrostatically charged micron/submicron-size dust grains in astrophysical environments. Rigorous quantum mechanical models are not yet available, and the SEE yields have to be determined experimentally for development of more accurate models for charging of individual dust grains. At the present time, very limited experimental data are available for charging of individual micron-size dust grains, particularly for low energy electron impact. The experimental results on individual, positively charged, micron-size lunar dust grains levitated carried out by us in a unique facility at NASA-MSFC, based on an electrodynamic balance, indicate that the SEE by electron impact is a complex process. The electron impact may lead to charging or discharging of dust grains depending upon the grain size, surface potential, electron energy, electron flux, grain composition, and configuration (Abbas et al, 2010, 2012). In this paper, we discuss SEE charging properties of individual micron-size silica microspheres that are believed to be analogs of a class of interstellar dust grains. The measurements indicate charging of the 0.2m silica particles when exposed to 25 eV electron beams and discharging when exposed to higher energy electron beams. Relatively large size silica particles (5.2-6.82m) generally discharge to lower equilibrium potentials at both electron energies

  2. Electronic and magnetic properties of 3D transition-metal atom adsorbed arsenene

    Science.gov (United States)

    Liu, Ming-Yang; Chen, Qing-Yuan; Huang, Yang; Li, Ze-Yu; Cao, Chao; He, Yao

    2018-03-01

    To utilize arsenene as the electronic and spintronic material, it is important to enrich its electronic properties and induce useful magnetic properties in it. In this paper, we theoretically studied the electronic and magnetic properties of arsenene functionalized by 3D transition-metal (TM) atoms (TM@As). Although pristine arsenene is a nonmagnetic material, the dilute magnetism can be produced upon TM atoms chemisorption, where the magnetism mainly originates from TM adatoms. We find that the magnetic properties can be tuned by a moderate external strain. The chemisorption of 3D TM atoms also enriches the electronic properties of arsenene, such as metallic, half-metallic, and semiconducting features. Interestingly, we can classify the semiconducting feature into three types according to the band-gap contribution of spin channels. On the other hand, the chemisorption properties can be modified by introducing monovacancy defect in arsenene. Present results suggest that TM-adsorbed arsenene may be a promising candidate for electronic and spintronic applications.

  3. Impact of oral contraceptive use and menstrual phases on patellar tendon morphology, biochemical composition and biomechanical properties in female athletes

    DEFF Research Database (Denmark)

    Hansen, Mette; Couppe, Christian; Hansen, Christina S

    2013-01-01

    biomechanical properties, tendon fibril characteristics or collagen cross-linking was observed between the OC-users and non-users, or between the different phases of the menstrual cycle. In athletes, tendon CSA in the preferred jumping leg tended to be larger than the contra-lateral leg (p=0.09), and a greater...... absolute (p=0.01) and normalized tendon stiffness (p=0.02), as well as a lower strain (p=0.04) were observed in the jumping leg compared to the contra-lateral leg. Conclusion: The results indicate that long-term OC use or menstrual phases does not influence structure or mechanical properties...

  4. Mechanical and thermal properties of electron beam-irradiated polypropylene reinforced with Kraft lignin

    Science.gov (United States)

    Sugano-Segura, A. T. R.; Tavares, L. B.; Rizzi, J. G. F.; Rosa, D. S.; Salvadori, M. C.; dos Santos, D. J.

    2017-10-01

    Polypropylene reinforced with Kraft lignin composites (0, 2.5, 5.0 and 10.0 wt% lignin) were submitted to electron beam (EB) irradiation at doses of 0, 50, 100 and 250 kGy. Kraft lignin incorporation maintained Young´s modulus values, even at electron beam doses up to 100 kGy (10 wt% lignin). The yield stress losses were also reduced by the addition of lignin to polypropylene. Fourier transform infrared spectroscopy (FTIR) results showed low formation of carboxyl and hydroxyl groups for composites containing lignin. Dynamic mechanical analysis (DMA) curves indicated a synergistic effect between Kraft lignin and electron beam irradiation on the storage modulus (E´). Several properties evolved as a function of the Kraft lignin content. Synergistic effects between Kraft lignin incorporation and electron beam radiation contribute to applications that require the mechanical and thermal properties of iPP to be maintained, even after high doses of electron beam radiation.

  5. Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

    International Nuclear Information System (INIS)

    Ahmad, F; Agusta, M K; Dipojono, H K

    2016-01-01

    We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result. (paper)

  6. Synthesis and electrical properties of silver nanoplates for electronic applications

    Directory of Open Access Journals (Sweden)

    Xiong Nana

    2015-06-01

    Full Text Available In this paper, silver nanoplates of 100 to 500 nm size were synthesized by reduction of silver nitrate with N,Ndimethylformamide, using poly(vinylpyrolidone as a surfactant and ferric chloride as a controlling agent, at 120 to 160 °C for 5 to 24 hours. The influence of the concentration of ferric chloride, the reaction temperature and reaction time on the morphology of the product has been investigated by transmission electron microscopy, scanning electron microscopy and UV-Vis spectroscopy. The results indicated that the products obtained at the low reaction temperature and short reaction time in the presence of FeCl3 in the reaction solution were in the form of silver nanoplates, whose morphology was mainly triangular and hexagonal. In addition, the size and thickness of the nanoplates increased with increasing of the FeCl3 concentration. At a high reaction temperature and long reaction time, the truncated triangle and hexagonal nanoplates were mainly produced. Furthermore, the sintering behavior of nanoplates was studied and the results showed that sintering of the silver nanoplates started at 180 °C, and a typical sintering behavior was observed at higher temperatures. The incorporation of the silver nanoplates into the polymer matrix with micro-sized silver flakes led to an increase in the matrix resistivity in almost all cases, especially at high fractions and low curing temperatures. The curing temperature had an influence on the resistivity of the conductive adhesives filled with micro-sized silver flakes and silver nanoplates due to sintering of the silver nanoplates.

  7. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  8. Electronic structure and spectral properties of RCuSi (R=Nd,Gd) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Knyazev, Yu.V., E-mail: knyazev@imp.uran.ru [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Lukoyanov, A.V. [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Ural Federal University, 620002 Yekaterinburg (Russian Federation); Kuz’min, Yu.I. [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Gupta, Sachin; Suresh, K.G. [Department of Physics, Indian Institute of Technology Bombay, 400076 Mumbai (India)

    2016-04-15

    We report a joint experimental and theoretical investigation of optical properties and electronic structure of NdCuSi and GdCuSi compounds. Optical characteristics have been studied employing ellipsometry in a spectral range 0.22–15 μm. Spin-polarized calculations of the electronic structure have been performed using LSDA+U method accounting for electronic correlations in the 4f shell of rare earth elements. Additionally, we probe our electronic structures by calculating the interband optical conductivities and comparing them with spectral measurement. We find that all main features of the experimental curves have been qualitative interpreted using the calculated densities of states.

  9. Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

    Science.gov (United States)

    Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

    2018-02-01

    The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

  10. Electronic Properties of Beryllium-Chalcogenides BeX (S, Se and Te)

    Science.gov (United States)

    Munjal, N.; Sharma, G.; Sharma, V.; Vyas, V.; Sharma, B. K.

    2011-10-01

    A first-principles method has been employed to investigate the electronic properties of Be-chalcogenides namely BeS, BeSe and BeTe. The electron momentum density, autocorrelation function, energy band gap and density of states have been computed using linear combination of atomic orbitals (LCAO) method. The calculated electronic energy band gap and density of states are found to be in good agreement with available earlier data. The bonding in the BeX compounds also been compared on the basis of equal-valence-electron-density profiles and the trend of ionicity is found as BeS>BeSe>BeTe.

  11. Vacuum-ultraviolet electronic properties of liquids. Annual progress report, November 1, 1980-January 31, 1982

    International Nuclear Information System (INIS)

    Painter, L.R.

    1980-01-01

    Progress is reviewed on the following research areas: (1) electron mean free paths in liquid formamide; (2) yields and mean free paths of photoelectrons from liquid hexamethylphosphorictricamide; (3) evidence for collective electronic oscillations in electron bombarded liquid siloxane; (4) a new technique for measuring the reflectance of high vapor pressure liquids; (5) construction of soft x-ray monochromator; (6) electronic properties of benzene and methyl benzene derivatives; (7) optical and dielectric functions of squalane and squalene; and (8) photoemission of squalene and tetraglyme. Separate abstracts were prepared for the two papers included, and are entered in the data base separately

  12. Electronic and magnetic properties of orthorhombic iron selenide

    Science.gov (United States)

    Lovesey, S. W.

    2016-02-01

    Iron orbitals in orthorhombic iron selenide (FeSe) can produce chargelike multipoles that are polar (parity-odd). Orbitals in question include Fe (3 d ), Fe (4 p ), and p -type ligands that participate in transport properties and bonding. The polar multipoles may contribute weak, space-group forbidden Bragg spots to diffraction patterns collected with x rays tuned in energy to a Fe atomic resonance (Templeton & Templeton scattering). Ordering of conventional, axial magnetic dipoles does not accompany the tetragonal-orthorhombic structural phase transition in FeSe, unlike other known iron-based superconductors. We initiate a new line of inquiry for this puzzling property of orthorhombic FeSe, using a hidden magnetic order that belongs to the m'm'm' magnetic crystal class. It is epitomized by the absence of ferromagnetism and axial magnetic dipoles and the appearance of magnetic monopoles and magnetoelectric quadrupoles. A similar magnetic order occurs in cuprate superconductors, yttrium barium copper oxide and Hg1201, where it was unveiled with the Kerr effect and in Bragg diffraction patterns revealed by polarized neutrons.

  13. Effect of fire severity on physical and biochemical soil properties in Zagros oak (Quercus brantii Lindl.) forests in Iran

    Science.gov (United States)

    M. Heydari; A. Rostamy; F. Najafi; D. C. Dey

    2017-01-01

    Fire affects the physical and chemical properties and soil biological activity of natural ecosystems. This study was conducted in the Miyan Tang region, Ilam Province in western Iran. The study site was 110 hectares, where we sampled soils in areas that were classified by fire severity: low (LS), high (HS) and medium severity (MS), and unburned (UB), which served as...

  14. Physical characterization of functionalized spider silk: electronic and sensing properties

    Directory of Open Access Journals (Sweden)

    Eden Steven, Jin Gyu Park, Anant Paravastu, Elsa Branco Lopes, James S Brooks, Ongi Englander, Theo Siegrist, Papatya Kaner and Rufina G Alamo

    2011-01-01

    Full Text Available This work explores functional, fundamental and applied aspects of naturally harvested spider silk fibers. Natural silk is a protein polymer where different amino acids control the physical properties of fibroin bundles, producing, for example, combinations of β-sheet (crystalline and amorphous (helical structural regions. This complexity presents opportunities for functional modification to obtain new types of material properties. Electrical conductivity is the starting point of this investigation, where the insulating nature of neat silk under ambient conditions is described first. Modification of the conductivity by humidity, exposure to polar solvents, iodine doping, pyrolization and deposition of a thin metallic film are explored next. The conductivity increases exponentially with relative humidity and/or solvent, whereas only an incremental increase occurs after iodine doping. In contrast, iodine doping, optimal at 70 °C, has a strong effect on the morphology of silk bundles (increasing their size, on the process of pyrolization (suppressing mass loss rates and on the resulting carbonized fiber structure (that becomes more robust against bending and strain. The effects of iodine doping and other functional parameters (vacuum and thin film coating motivated an investigation with magic angle spinning nuclear magnetic resonance (MAS-NMR to monitor doping-induced changes in the amino acid-protein backbone signature. MAS-NMR revealed a moderate effect of iodine on the helical and β-sheet structures, and a lesser effect of gold sputtering. The effects of iodine doping were further probed by Fourier transform infrared (FTIR spectroscopy, revealing a partial transformation of β-sheet-to-amorphous constituency. A model is proposed, based on the findings from the MAS-NMR and FTIR, which involves iodine-induced changes in the silk fibroin bundle environment that can account for the altered physical properties. Finally, proof

  15. Modification of electronic properties in insulators using ion microprobe

    International Nuclear Information System (INIS)

    Jaksic, M.; Karlusic, M.; Bogdanovic Radovic, I.; Pastuovic, Z.; Skukan, N.; Medunic, Z.

    2008-01-01

    Development of techniques that use focused ion beams of MeV energy range for creation of new structures in materials by modifying their properties has been initiated in order to expand application possibilities of ion accelerators at the Ruder Boskovic Institute. In particular we have focused on heavy ions that create significantly larger radiation damage in materials when compared to protons and He ions. Structuring of radiation damage using the ion microbeam in crystalline materials has been developed and tested on silicon and diamond. Application possibilities of created structures came from the fact that radiation damage can decrease charge collection properties in silicon which may be of interest in production of position sensitive sensors. This approach has been demonstrated by creating position dependent response of silicon pin diodes. In the case of diamond, excessive radiation damage can increase conductivity which may be of interest for production of diamond based devices. Buried conductive lines have been produced in single crystal diamond. Additional application that use ion tracks created in different materials by heavy ion beams from 6.0 MV Tandem accelerator has also been developed. Application was first tested on polymers and subsequently on other materials of technological interest (such as SrTiO 3 ). Cl and I ion beams of energies above 18 MeV have been used in this application. Implantation of lower energy ions such as carbon between 800 and 2000 keV has been performed also, using both broad and micro beam in order to form nanodiamonds in SiO 2 . (author)

  16. Transmission properties of Dirac electrons through Cantor monolayer graphene superlattices

    Directory of Open Access Journals (Sweden)

    R. Rodríguez-González

    2014-01-01

    Full Text Available En este trabajo usamos el método de la matriz de transferencia para estudiar el tunelamiento de los electrones de Dirac a través de superredes aperiodicas en grafeno. Consideramos una hoja de grafeno depositada encima de bloques de sustratos de Óxido de Silicio (SiO2 y Carburo de Silicio (SiC, en los cuales aplicamos la serie de Cantor. Calculamos la transmitancia para diferentes parámetros fundamentales tales como: ancho de partida, energía de incidencia, ángulo de incidencia y número de generación de la serie de Cantor. En este caso, la transmitancia como función de la energía presenta rasgos autosimilares al variar el número de generación. También computamos la distribución angular de la transmitancia para energías fijas econtrando un patrón autosimilar entre generaciones. Por último, calculamos los factores de escala para algunos espectros de la transmitancia, los cuales efectivamente muestran escalabilidad.

  17. Electronic properties of aluminum, gallium and indium pnictides

    International Nuclear Information System (INIS)

    Yadav, Dheerendra Singh; Singh, S P

    2010-01-01

    The Phillips and Van Vechten theory was applied to aluminum, gallium and indium pnictides (AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs and InSb). The values of the homopolar gap, ionic gap and Penn gap were evaluated for these binary semiconductors. The derived values of E h and E p were found to be in good agreement with the values obtained from the Phillips model and the Penn model. Electronic polarizability was investigated using the Chemla relation and the values were found to be in agreement with the results obtained from the Clausius-Mossotti relation. The Phillips ionicity (f i ) was evaluated and the obtained values were compared with the values obtained from the Tubbs model and the Pauling ionicity model. The evaluated values of various ionicities were used to determine the microhardness (H), cohesive energy or total energy (E) and bulk modulus (B) of these materials. The values of these parameters thus obtained are in good agreement with previously reported experimental data and theoretical findings.

  18. Electronic structure and thermoelectric properties of skutterudite compounds

    International Nuclear Information System (INIS)

    Kurmaev, E Z; Moewes, A; Shein, I R; Finkelstein, L D; Ivanovskii, A L; Anno, H

    2004-01-01

    We present soft x-ray fluorescence measurements of skutterudite compounds (CoAs 3 and CoSb 3 ). Our results are compared with x-ray photoelectron spectra (XPS) and band structure calculations. The occupancy of d states is found to increase in transition metal antimonides with respect to that of pure metals. The experimental spectra are interpreted in terms of our LDA band structure calculations and we find that electron correlation does not have to be taken into account. The intensity ratio of the Co L 2 to L 3 emission lines is found to be 0.20 and 0.15 for CoAs 3 and CoSb 3 , respectively, which we attribute to the decrease in Coster-Kronig processes in CoAs 3 compared to CoSb 3 with its smaller carrier density. The calculated values of the thermoelectric figures of merit show that CoSb 3 is the most promising thermoelectric material, which is in accordance with experimental measurements of the electrical conductivity and Seebeck coefficient

  19. Compton profile study and electronic properties of tantalum diboride.

    Science.gov (United States)

    Raykar, Veera; Bhamu, K C; Ahuja, B L

    2013-07-01

    We have reported the first-ever experimental Compton profile (CP) of TaB2 using 20 Ci(137)Cs Compton spectrometer. To compare the experimental data, we have also computed the theoretical CPs using density functional theory (DFT) and hybridization of DFT and Hartree-Fock (HF) within linear combination of the atomic orbitals (LCAO) method. In addition, we have reported energy bands and density of states of TaB2 using LCAO and full potential-linearized augmented plane wave (FP-LAPW) methods. A real space analysis of CP of TaB2 confirms its metallic character which is in tune with the cross-overs of Fermi level by energy bands and Fermi surface topology. A comparison of equal-valence-electron-density (EVED) experimental profiles of isoelectronic TaB2 and NbB2 show more covalent (or less ionic) character of TaB2 than that of NbB2 which is in agreement with available ionicity data. Copyright © 2013 Elsevier Ltd. All rights reserved.

  20. Structural, electrical, electronic and optical properties of melanin films

    Science.gov (United States)

    Abbas, M.; D'Amico, F.; Morresi, L.; Pinto, N.; Ficcadenti, M.; Natali, R.; Ottaviano, L.; Passacantando, M.; Cuccioloni, M.; Angeletti, M.; Gunnella, R.

    2009-03-01

    We present thick, uniform and rather flat melanin films obtained using spray deposition. The morphology of the films was investigated using Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). Temperature-dependent electrical resistance of melanin thin films evidenced a semiconductor-like character and a hysteretic behavior linked to an irreversible process of water molecule desorption from the melanin film. X-ray Photoelectron Spectroscopy (XPS) was carried out to analyze the role of the functional groups in the primary and secondary structure of the macromolecule, showing that the contribution of the 5,6-dihydroxyindole-2-carboxylic acid (DHICA) subunit to the molecule is about 35%. Comparison of the optical absorption of the thick (800nm) and thin (80nm) films showed a spectral change when the thickness increases. From in vacuum photoconductivity (PC) measured at controlled temperatures, we suggest that the melanin films exhibit a possible charge transport mechanism by means of delocalized π states along the stacked planar secondary structure.

  1. Nanomaterial engineering and property studies in a transmission electron microscope.

    Science.gov (United States)

    Golberg, Dmitri; Costa, Pedro M F J; Wang, Ming-Sheng; Wei, Xianlong; Tang, Dai-Ming; Xu, Zhi; Huang, Yang; Gautam, Ujjal K; Liu, Baodan; Zeng, Haibo; Kawamoto, Naoyki; Zhi, Chunyi; Mitome, Masanori; Bando, Yoshio

    2012-01-10

    Modern methods of in situ transmission electron microscopy (TEM) allow one to not only manipulate with a nanoscale object at the nanometer-range precision but also to get deep insights into its physical and chemical statuses. Dedicated TEM holders combining the capabilities of a conventional high-resolution TEM instrument and atomic force -, and/or scanning tunneling microscopy probes become the powerful tools in nanomaterials analysis. This progress report highlights the past, present and future of these exciting methods based on the extensive authors endeavors over the last five years. The objects of interest are diverse. They include carbon, boron nitride and other inorganic one- and two-dimensional nanoscale materials, e.g., nanotubes, nanowires and nanosheets. The key point of all experiments discussed is that the mechanical and electrical transport data are acquired on an individual nanostructure level under ultimately high spatial, temporal and energy resolution achievable in TEM, and thus can directly be linked to morphological, structural and chemical peculiarities of a given nanomaterial. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Modulation of electronic and magnetic properties in InSe nanoribbons: edge effect

    Science.gov (United States)

    Wu, Meng; Shi, Jun-jie; Zhang, Min; Ding, Yi-min; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang; Zhu, Yao-hui

    2018-05-01

    Quite recently, the two-dimensional (2D) InSe nanosheet has become a hot material with great promise for advanced functional nano-devices. In this work, for the first time, we perform first-principles calculations on the structural, electronic, magnetic and transport properties of 1D InSe nanoribbons with/without hydrogen or halogen saturation. We find that armchair ribbons, with various edges and distortions, are all nonmagnetic semiconductors, with a direct bandgap of 1.3 (1.4) eV for bare (H-saturated) ribbons, and have the same high electron mobility of about 103 cm2V‑1s‑1 as the 2D InSe nanosheet. Zigzag InSe nanoribbons exhibit metallic behavior and diverse intrinsic ferromagnetic properties, with the magnetic moment of 0.5–0.7 μ B per unit cell, especially for their single-edge spin polarization. The edge spin orientation, mainly dominated by the unpaired electrons of the edge atoms, depends sensitively on the edge chirality. Hydrogen or halogen saturation can effectively recover the structural distortion, and modulate the electronic and magnetic properties. The binding energy calculations show that the stability of InSe nanoribbons is analogous to that of graphene and better than in 2D InSe nanosheets. These InSe nanoribbons, with novel electronic and magnetic properties, are thus very promising for use in electronic, spintronic and magnetoresistive nano-devices.

  3. Modulation of electronic and magnetic properties in InSe nanoribbons: edge effect.

    Science.gov (United States)

    Wu, Meng; Shi, Jun-Jie; Zhang, Min; Ding, Yi-Min; Wang, Hui; Cen, Yu-Lang; Guo, Wen-Hui; Pan, Shu-Hang; Zhu, Yao-Hui

    2018-05-18

    Quite recently, the two-dimensional (2D) InSe nanosheet has become a hot material with great promise for advanced functional nano-devices. In this work, for the first time, we perform first-principles calculations on the structural, electronic, magnetic and transport properties of 1D InSe nanoribbons with/without hydrogen or halogen saturation. We find that armchair ribbons, with various edges and distortions, are all nonmagnetic semiconductors, with a direct bandgap of 1.3 (1.4) eV for bare (H-saturated) ribbons, and have the same high electron mobility of about 10 3 cm 2 V -1 s -1 as the 2D InSe nanosheet. Zigzag InSe nanoribbons exhibit metallic behavior and diverse intrinsic ferromagnetic properties, with the magnetic moment of 0.5-0.7 μ B per unit cell, especially for their single-edge spin polarization. The edge spin orientation, mainly dominated by the unpaired electrons of the edge atoms, depends sensitively on the edge chirality. Hydrogen or halogen saturation can effectively recover the structural distortion, and modulate the electronic and magnetic properties. The binding energy calculations show that the stability of InSe nanoribbons is analogous to that of graphene and better than in 2D InSe nanosheets. These InSe nanoribbons, with novel electronic and magnetic properties, are thus very promising for use in electronic, spintronic and magnetoresistive nano-devices.

  4. Study on time of flight property of electron optical systems by differential algebraic method

    International Nuclear Information System (INIS)

    Cheng Min; Tang Tiantong; Yao Zhenhua

    2002-01-01

    Differential algebraic method is a powerful and promising technique in computer numerical analysis. When applied to nonlinear dynamics systems, the arbitrary high-order transfer properties of the systems can be computed directly with high precision. In this paper, the principle of differential algebra is applied to study on the time of flight (TOF) property of electron optical systems and their arbitrary order TOF transfer properties can be numerically calculated out. As an example, TOF transfer properties of a uniform magnetic sector field analyzer have been studied by differential algebraic method. Relative errors of the first-order and second-order TOF transfer coefficients of the magnetic sector field analyzer are of the order 10 -11 or smaller compared with the analytic solutions. It is proved that differential algebraic TOF method is of high accuracy and very helpful for high-order TOF transfer property analysis of electron optical systems. (author)

  5. Interface engineering for oxide electronics: tuning electronic properties by atomically controlled growth

    NARCIS (Netherlands)

    Huijben, Mark

    2006-01-01

    The main aim of this thesis is to develop a controlled growth with atomic precision for the realization of artificial perovskite structures, to exploit the exceptional physical properties of complex oxide materials such as high-temperature superconductors and conducting interfaces between band

  6. GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

    KAUST Repository

    Ul Haq, Bakhtiar

    2014-08-01

    Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. © 2014 Elsevier B.V. All rights reserved.

  7. Polyimide-Epoxy Composites with Superior Bendable Properties for Application in Flexible Electronics

    Science.gov (United States)

    Lee, Sangyoup; Yoo, Taewon; Han, Youngyu; Kim, Hanglim; Han, Haksoo

    2017-08-01

    The need for flexible electronics with outstanding bending properties is increasing due to the demand for wearable devices and next-generation flexible or rollable smartphones. In addition, the requirements for flexible or rigid-flexible electronics are sharply increasing to achieve the design of space-saving electronic devices. In this regard, coverlay (CL) film is a key material used in the bending area of flexible electronics, albeit infrequently. Because flexible electronics undergo folding and unfolding numerous times, CL films with superior mechanical and bending properties are required so that the bending area can endure such severe stress. However, because current CL films are only used for a designated bending area in the flexible electronics panel, their highly complicated and expensive manufacturing procedure is a disadvantage. In addition, the thickness of CL films must be decreased to satisfy the ongoing requirement for increasingly thin products. However, due to the limitations of the two-layer structure of existing CL films, the manufacturing process cannot be made more cost effective by simply applying more thin film onto the board. To address this problem, we have developed liquid coverlay inks (LCIs) with superior bendable properties, in comparison with CL films, when applied onto flexible electronics using a screen-printing method. The results show that LCIs have the potential to become one of the leading candidates to replace existing CL films because of their lower cost and faster manufacturing process.

  8. GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

    International Nuclear Information System (INIS)

    Ul Haq, Bakhtiar; Ahmed, R.; Shaari, A.; Goumri-Said, Souraya

    2014-01-01

    Stimulation of novel features in ZnO by impurity electrons has attracted a remarkable attention of researchers from the past decade. Consequently, ZnO has found several applications in the field of spintronics and optoelectronics. We report, the effect of 3d-(V, Ag) electrons on the properties of ZnO in stable wurtzite (WZ) and metastable zincblende (ZB) phase using the density functional theory. Introduction of V-3d electrons was found to induce a high magnetic moment value of 5.22 in WZ and 3.26 in the ZB phase, and moreover transform the semiconductor character of ZnO into a metallic nature. Ag-d electrons result in the p-type half-metallic nature of ZnO with a weak ferromagnetic background. Our calculations for ground-state magnetic ordering show that ZnO in the presence of impure 3d-(V, Ag) electrons favors ferromagnetic ordering, and obey the double exchange mechanism. However, impurity atoms have very marginal effect on the lattice parameters of ZnO, thereby exposing its potential to absorb the impurity atoms in high concentration. - Graphical abstract: - Highlights: • Doping 3d-(V, Ag) electrons on ZnO factors FM order. • The use of GGA+U is more accurate and complete than pure DFT. • The electronic structure of Ag and V:ZnO is drastically changed. • Spin-density maps show the polarization of O and Zn due to Ag and V doping

  9. Effect of electron beam irradiation on thermal and mechanical properties of aluminum based epoxy composites

    International Nuclear Information System (INIS)

    Visakh, P.M.; Nazarenko, O.B.; Sarath Chandran, C.; Melnikova, T.V.; Nazarenko, S.Yu.; Kim, J.-C.

    2017-01-01

    The epoxy resins are widely used in nuclear and aerospace industries. The certain properties of epoxy resins as well as the resistance to radiation can be improved by the incorporation of different fillers. This study examines the effect of electron beam irradiation on the thermal and mechanical properties of the epoxy composites filled with aluminum nanoparticles at percentage of 0.35 wt%. The epoxy composites were exposed to the irradiation doses of 30, 100 and 300 kGy using electron beam generated by the linear electron accelerator ELU-4. The effects of the doses on thermal and mechanical properties of the aluminum based epoxy composites were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The results revealed that the studied epoxy composites showed good radiation resistance. The thermal and mechanical properties of the aluminum based epoxy composites increased with increasing the irradiation dose up to 100 kGy and decreased with further increasing the dose. - Highlights: • The effects of electron beam irradiation on aluminum/epoxy composites were studied. • Changes in thermal and mechanical properties were analyzed. • Irradiation improved the thermal and mechanical properties of aluminum/epoxy composites up to dose of 100 kGy. • The aluminum/epoxy composites appeared more stable to irradiation than the neat epoxy polymer.

  10. Biochemical properties and evaluation of washing performance in commercial detergent compatibility of two collagenolytic serine peptidases secreted by Aspergillus fischeri and Penicillium citrinum.

    Science.gov (United States)

    Ida, Érika Lika; da Silva, Ronivaldo Rodrigues; de Oliveira, Tássio Brito; Souto, Tatiane Beltramini; Leite, Juliana Abigail; Rodrigues, André; Cabral, Hamilton

    2017-03-16

    Filamentous fungi secrete diverse peptidases with different biochemical properties, which is of considerable importance for application in various commercial sectors. In this study, we describe the isolation of two fungal species collected from the soil of decayed organic matter: Aspergillus fischeri and Penicillium citrinum. In a submerged bioprocess, we observed better peptidase production with the fungus P. citrinum, which reached a peak production at 168 h with 760 U/mL, in comparison with the fungus A. fischeri, which reached a peak production at 72 h with 460 U/mL. In both situations, the fermentative medium contained 0.5% crushed feathers as a source of nitrogen. On performing biochemical characterization, we detected two alkaline serine peptidases: The one secreted by P. citrinum had optimal activity at pH 7.0 and at 45°C, while the one secreted by A. fischeri had optimal activity in pH 6.5-8 and at 55-60°C. Metallic ions were effective in modulating these peptidases; in particular, Cu 2+ promoted negative modulation of both peptidases. The peptidases were stable and functional under conditions of nonionic surfactants, temperatures up to 45°C for 1 h, and incubation over a wide pH range. In addition, it was observed that both peptidases had the capacity to hydrolyze collagen and performed well in removing an egg protein stain when supplemented into a commercial powder detergent; this was especially true for the peptidase from P. citrinum.

  11. BIOTECHNOLOGICAL APPROACHES FOR CONSERVATION OF THE ENDANGERED SPECIES Crambe koktebelica (JUNGE N. BUSCH AND EFFECT OF ASEPTIC IN VITRO CULTIVATION ON ITS BIOCHEMICAL PROPERTIES

    Directory of Open Access Journals (Sweden)

    Pushkarova

    2016-08-01

    Full Text Available The aim of the study was to establish efficient protocols of seed surface sterilization with further multiplication in vitro for threatened species Crambe koktebelica (Junge N. Busch and to show the effect of biotechnological approach (in vitro cultivation of biodiversity conservation on plants biochemical properties. Seed surface sterilization was carried out according to the original method with further microclonal multiplication of aseptic sprouts from lateral buds on the Murashige and Skoog (MS medium supplemented with different concentrations of growth regulators. Fatty acid content was determined using Gas chromatography-mass spectrophotometry of fatty acid ethers. Antioxidant activity was determined using 2.2-diphenyl-1-picrylhydrazyl radical scavenging method. Total soluble protein content was measured using Bradford method and polyfructan content determination was based upon ketosugars ability to color in the acidic environment with resorcinol. Plants that were grown under in vitro and in vivo conditions and seeds were used in this research. Efficient protocol of surface sterilization that resulted in 45% of aseptic seed material 50% of which has sprouted was elaborated for C. koktebelica as well as fast microclonal multiplication methods that provided with up to 5.25 ± 0.50 new formed plantlets from 1 lateral bud (on the MS medium that contained 1 mg/L of 6-benzylaminopurine. It was also shown that aseptic cultivation benefits to saturated fatty acid accumulation and increases protein content but on the other hand it reduces unsaturated fatty acid amount and polyfructan content as well as antioxidant activity of plant material. Obtained data confirms the prospect of biotechnology approach to biodiversity conservation and suggest the necessity of father in vitro cultivation effect on biochemical composition of plant study.

  12. Fcγ1 fragment of IgG1 as a powerful affinity tag in recombinant Fc-fusion proteins: immunological, biochemical and therapeutic properties.

    Science.gov (United States)

    Soleimanpour, Saman; Hassannia, Tahereh; Motiee, Mahdieh; Amini, Abbas Ali; Rezaee, S A R

    2017-05-01

    Affinity tags are vital tools for the production of high-throughput recombinant proteins. Several affinity tags, such as the hexahistidine tag, maltose-binding protein, streptavidin-binding peptide tag, calmodulin-binding peptide, c-Myc tag, glutathione S-transferase and FLAG tag, have been introduced for recombinant protein production. The fragment crystallizable (Fc) domain of the IgG1 antibody is one of the useful affinity tags that can facilitate detection, purification and localization of proteins and can improve the immunogenicity, modulatory effects, physicochemical and pharmaceutical properties of proteins. Fcγ recombinant forms a group of recombinant proteins called Fc-fusion proteins (FFPs). FFPs are widely used in drug discovery, drug delivery, vaccine design and experimental research on receptor-ligand interactions. These fusion proteins have become successful alternatives to monoclonal antibodies for drug developments. In this review, the physicochemical, biochemical, immunological, pharmaceutical and therapeutic properties of recombinant FFPs were discussed as a new generation of bioengineering strategies.

  13. Biochemical and antioxidant properties of peptidic fraction of carotenoproteins generated from shrimp by-products by enzymatic hydrolysis.

    Science.gov (United States)

    Sila, Assaâd; Sayari, Nadhem; Balti, Rafik; Martinez-Alvarez, Oscar; Nedjar-Arroume, Naima; Moncef, Nasri; Bougatef, Ali

    2014-04-01

    The composition, functional properties and in vitro antioxidative activity of the peptidic fraction of carotenoproteins from shrimp (Parapenaeus longirostris) by-products generated by enzymatic treatment with Alcalase was evaluated. The peptidic fraction of carotenoproteins (PFCP) contained 80.8 ± 0.21% protein, 2.74 ± 0.3% lipid, 14.4 ± 0.14% ash, 1.13 ± 0.08% chitin and 1.08 ± 0.02 μg total carotenoid/g of sample. The amino acid profile of PFCP showed a high percentage of essential amino acids, such as arginine, lysine, histidine and leucine. Therefore, PFCP had a high nutritional value and could be used as a supplement to poorly balanced dietary proteins. PFCP showed an excellent solubility and possessed interfacial properties, which were governed by their concentrations. The antioxidant activities of PFCP at different concentrations were evaluated using various in vitro antioxidant assays, including the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical method, reducing power, chelating effects assay and β-carotene bleaching. The antioxidant activity of PFCP, based on their protection of supercoiled DNA strand from scission by peroxyl and hydroxyl radicals into the nicked circular form was also investigated. Results from this study suggest that the peptidic fraction of carotenoproteins is a good source of natural antioxidants and peptides with interesting functionalities. Copyright © 2013 Elsevier Ltd. All rights reserved.

  14. Study of the effects of ionizing radiation on the biochemical and biological properties of garlic (Allium sativum)

    International Nuclear Information System (INIS)

    Meddeb, Wiem

    2008-01-01

    Garlic is used since sevral hundred years to deal with various health issues. During last decades sevral works was interested to specify these problems, in this work we studied the effects of the gamma irradiation on the physico-chemical and biological properties of Allium sativum. This study was undertaken on the bulb irradiated by implying amounts of differents irradiation from 140 to 260Gy. First we proceeded to analyse the effects of these irradiations on the composition of garlic such as : allicin, protein, reducing sugars, total sugars, triglycerides and polyphenols. Second we tested the effect of these extracts radiotreated on the cell multiplication and the enzymatic activity of salmonella Hadar. The obtained results showed that the irradiated garlic extracts, present a slight nonsignificant reduction in the allicine proteinn sugar reducers, triglyceride and polyphenols concentration. However, this reduction is significant during application of the amount 260Ky. In addition, a deterioration of the growth observed after treatment by different concentrations of aqueous irradiated garlic extract. This inhibition is dependent on the concentration of aqueous extract of garlic used and the used irradiation dose. These observations would be in favor that the irradiations induce a slight midification of physico-chemical properties and they affect the anbacterial activity against salmonella Hdar. (Author)

  15. Biochemical characterization of Helichrysum italicum (Roth) G.Don subsp. italicum (Asteraceae) from Montenegro: phytochemical screening, chemotaxonomy, and antioxidant properties.

    Science.gov (United States)

    Kladar, Nebojša V; Anačkov, Goran T; Rat, Milica M; Srđenović, Branislava U; Grujić, Nevena N; Šefer, Emilia I; Božin, Biljana N

    2015-03-01

    The chemical composition and antioxidant properties of the essential oil and EtOH extract of immortelle (Helichrysum italicum (Roth) G.Don subsp. italicum, Asteraceae) collected in Montenegro were evaluated. The essential oil was characterized by GC/MS analysis, and the content of total phenolics and flavonoids in the EtOH extract was determined using the FolinCiocalteu reagent. The free-radical-scavenging capacity (RSC) of both the essential oil and the EtOH extract was assessed with the 2,2-diphenyl-1-pycrylhydrazyl (DPPH) method. Moreover, the inhibition of hydroxyl radical ((.) OH) generation by the EtOH extract of immortelle was evaluated for the first time here. Neryl acetate (28.2%) and γ-curcumene (18.8%) were the main compounds in the essential oil, followed by neryl propionate (9.1%) and ar-curcumene (8.3%). The chemical composition of the oils of the examined and additional 16 selected Helichrysum italicum taxa described in literature were compared using principal component (PCA) and cluster (CA) analyses. The results of the statistical analyses implied the occurrence of at least four different main and three subchemotypes of essential oils. Considering the antioxidant properties, the EtOH extract of immortelle exhibited similar potential as propyl gallate and quercetin, while the essential oil exhibited relatively weak DPPH(.) -scavenging capacity. Copyright © 2015 Verlag Helvetica Chimica Acta AG, Zürich.

  16. First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes

    Science.gov (United States)

    Nagarajan, V.; Chandiramouli, R.

    2018-03-01

    The electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method. The structural stability of antimonene nanostructures is confirmed with the formation energy. The electronic properties of hydrogenated zigzag and armchair antimonene nanostructures are studied in terms of highest occupied molecular orbital (HOMO) & lowest unoccupied molecular orbital (LUMO) gap and density of states (DOS) spectrum. Moreover, due to the influence of buckled orientation, hydrogen passivation and width of antimonene nanostructures, the HOMO-LUMO gap widens in the range of 0.15-0.41 eV. The findings of the present study confirm that the electronic properties of antimonene nanostructures can be tailored with the influence of width, orientation of the edges, passivation with hydrogen and morphology of antimonene nanostructures (nanoribbons, nanotubes), which can be used as chemical sensor and for spintronic devices.

  17. Modulation of the electron transport properties in graphene nanoribbons doped with BN chains

    Directory of Open Access Journals (Sweden)

    Wu Liu

    2014-06-01

    Full Text Available Using density-functional theory and the non-equilibrium Green's function method, the electron transport properties of zigzag graphene nanoribbons (ZGNRs doped with BN chains are studied by systematically calculating the energy band structure, density of states and the transmission spectra for the systems. The BN chains destroyed the electronic transport properties of the ZGNRs, and an energy gap appeared for the ZGNRs, and displayed variations from a metal to a wide-gap semiconductor. With an increase in the number of BN chains, the band gap increased gradually in the band structure and the transmission coefficient decreased near the Fermi surface. Additionally, the doping position had a significant effect on the electronic properties of the ZGNRs.

  18. Density functional theory description of electronic properties of wurtzite zinc oxide

    Science.gov (United States)

    Franklin, L.; Ekuma, C. E.; Zhao, G. L.; Bagayoko, D.

    2013-05-01

    We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39 eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices.

  19. Electronic properties of hafnium oxide: A contribution from defects and traps

    Science.gov (United States)

    Gritsenko, Vladimir A.; Perevalov, Timofey V.; Islamov, Damir R.

    2016-02-01

    In the present article, we give a review of modern data and latest achievements pertaining to the study of electronic properties of oxygen vacancies in hafnium oxide. Hafnium oxide is a key dielectric for use in many advanced silicon devices. Oxygen vacancies in hafnium oxide largely determine the electronic properties of the material. We show that the electronic transitions between the states due to oxygen vacancies largely determine the optical absorption and luminescent properties of hafnium oxide. We discuss the role of oxygen vacancies as traps that facilitate charge transport in hafnium oxide films. Also, we demonstrate the fact that the electrical conductivity in hafnium oxide is controlled by the phonon-assisted tunnelling of charge carriers between traps that were identified as oxygen vacancies.

  20. Electronic properties of two-dimensional MoS2 and its nanoribbons: a theoretical study

    Science.gov (United States)

    Hsu, Cheng-Hsiang; Soleimanikahnoj, Sina; Karimi, Farhad; Knezevic, Irena

    Recent advances in producing monolayer and bilayer molybdenum disulfide (MoS2) have generated considerable interest in its fundamental properties. Two-dimensional MoS2 has a variety of intriguing but unexplored electronic and optical properties that are dependent on the number of layers in the material. Here, we present calculations of the electronic properties of two-dimensional MoS2 and its nanoribbons based on a semi-empirical tight-binding model and ballistic quantum transport theory. Utilizing simulation results, we discuss the potential of two-dimensional MoS2 and its nanostructures for low-power electronic applications. UW-Madison Hilldale Undergraduate Research Fellowship.

  1. Investigation on electronic properties of functionalized arsenene nanoribbon and nanotubes: A first-principles study

    Science.gov (United States)

    Nagarajan, V.; Chandiramouli, R.

    2017-09-01

    The electronic properties of arsenene nanotubes and nanoribbons with hydrogenation along the zigzag and armchair edges are studied using density functional theory (DFT) technique. The structural stability of hydrogenated zigzag and armchair arsenene nanostructures are confirmed with formation energy. The electronic properties of arsenene nano-conformers are described in terms of energy band structure and projected density of states spectrum. Furthermore, owing to the influence of hydrogen passivation, buckled orientation and width of arsenene nanostructures, the band gap widens in the range of 0.38-1.13 eV. The findings of the present work confirm that the electronic properties of arsenene nanomaterial, can be fine-tuned with the influence of passivation with hydrogen, zigzag or armchair border shapes and effect of the width of nanoribbons or nanotubes, which can be utilized as spintronic device and chemical sensor.

  2. Structural, electronic and thermal properties of Mo{sub 3}Ir superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Subhashree, G., E-mail: g.subha21@gmail.com; Sankar, S.; Krithiga, R.; Devi, L. Vimala [Condensed Matter Lab, Department of Physics, Madras Institute of Technology Campus, Anna University, Chrompet, Chennai-600044, Tamilnadu (India)

    2015-06-24

    Self consistent first principle calculations on superconducting material Mo{sub 3}Ir of A15 phase have been performed to understand their fundamental characteristics of the structural, electronic and thermal properties. The bulk modulus (B{sub 0}), Debye temperature (θ{sub D}), density of states (N (E{sub F})) and electronic specific heat coefficient (γ) have been computed in terms of the electronic structure results obtained by using the tight-binding linear muffin tin orbital (TB-LMTO) method based on the density functional theory (DFT) within the local density approximation (LDA). Structural, electronic and thermal properties calculated here are found to corroborate well with the experimental and theoretical results of literature.

  3. Ab initio structural and electronic properties of hydrogenated silicon nanoclusters in the ground and excited state

    International Nuclear Information System (INIS)

    Degoli, Elena; Bisi, O.; Ossicini, Stefano; Cantele, G.; Ninno, D.; Luppi, Eleonora; Magri, Rita

    2004-01-01

    Electronic and structural properties of small hydrogenated silicon nanoclusters as a function of dimension are calculated from ab initio technique. The effects induced by the creation of an electron-hole pair are discussed in detail, showing the strong interplay between the structural and optical properties of the system. The distortion induced on the structure after an electronic excitation of the cluster is analyzed together with the role of the symmetry constraint during the relaxation. We point out how the overall effect is that of significantly changing the electronic spectrum if no symmetry constraint is imposed to the system. Such distortion can account for the Stokes shift and provides a possible structural model to be linked to the four-level scheme invoked in the literature to explain recent results for the optical gain in silicon nanoclusters. Finally, formation energies for clusters with increasing dimension are calculated and their relative stability discussed

  4. Multilayer epitaxial graphene grown on the SiC (000- 1) surface; structure and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Sprinkle, M.; Hicks, J.; Tejeda, A.; Taleb-Ibrahimi, A.; Le Fevre, P.; Bertran, F.; Tinkey, H.; Clark, M.C.; Soukiassian, P.; Martinotti, D.; Hass, J.; Conrad, E.H. (CNRS-UMR); (CEAS); (GIT)

    2010-10-22

    We review the progress towards developing epitaxial graphene as a material for carbon electronics. In particular, we discuss improvements in epitaxial graphene growth, interface control and the understanding of multilayer epitaxial graphene's (MEG's) electronic properties. Although graphene grown on both polar faces of SiC will be discussed, our discussions will focus on graphene grown on the (000{bar 1}) C-face of SiC. The unique properties of C-face MEG have become apparent. These films behave electronically like a stack of nearly independent graphene sheets rather than a thin Bernal stacked graphite sample. The origins of multilayer graphene's electronic behaviour are its unique highly ordered stacking of non-Bernal rotated graphene planes. While these rotations do not significantly affect the inter-layer interactions, they do break the stacking symmetry of graphite. It is this broken symmetry that leads to each sheet behaving like isolated graphene planes.

  5. EPR and DNP Properties of Certain Novel Single Electron Contrast Agents Intended for Oximetric Imaging

    DEFF Research Database (Denmark)

    Ardenkjær-Larsen, J. H.; Laursen, I; Leunbach, I.

    1998-01-01

    Parameters of relevance to oximetry with Overhauser magnetic resonance imaging (OMRI) have been measured for three single electron contrast agents of the triphenylmethyl type. The single electron contrast agents are stable and water soluble. Magnetic resonance properties of the agents have been...... examined with electron paramagnetic resonance (EPR), nuclear magnetic resonance (NMR), and dynamic nuclear polarization (DNP) at 9.5 mT in water, isotonic saline, plasma, and blood at 23 and 37°C. The relaxivities of the agents are about 0.2–0.4 mM−1s−1and the DNP enhancements extrapolate close...... than 1 μT in water at room temperature. The longitudinal electron spin relaxation rate is calculated from the DNP enhancement curves. The oxygen broadening in water is about 50 μT/mM O2at 37°C. These agents have good properties for oximetry with OMRI....

  6. Opto-electronic and quantum transport properties of semiconductor nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Sabathil, M.

    2005-01-01

    In this work a novel and efficient method for the calculation of the ballistic transport properties of open semiconductor nanostructures connected to external reservoirs is presented. It is based on the Green's function formalism and reduces the effort to obtain the transmission and the carrier density to a single solution of a hermitian eigenvalue problem with dimensions proportional to the size of the decoupled device and the multiple inversion of a small matrix with dimensions proportional to the size of the contacts to the leads. Using this method, the 4-band GaAs hole transport through a 2-dimensional three-terminal T-junction device, and the resonant tunneling current through a 3-dimensional InAs quantum dot molecule embedded into an InP heterostructure have been calculated. The further extension of the method into a charge self-consistent scheme enables the efficient prediction of the IV-characteristics of highly doped nanoscale field effect transistors in the ballistic regime, including the influence of quasi bound states and the exchange-correlation interaction. Buettiker probes are used to emulate the effect of inelastic scattering on the current for simple 1D devices, systematically analyzing the dependence of the density of states and the resulting self-consistent potential on the scattering strength. The second major topic of this work is the modeling of the optical response of quantum confined neutral and charged excitons in single and coupled self-assembled InGaAs quantum dots. For this purpose the existing device simulator nextnano{sup 3} has been extended to incorporate particle-particle interactions within the means of density functional theory in local density approximation. In this way the exciton transition energies for neutral and charged excitons as a function of an externally applied electric field have been calculated, revealing a systematic reduction of the intrinsic dipole with the addition of extra holes to the exciton, a finding

  7. Study of beam transverse properties of a thermionic electron gun for application to a compact THz free electron laser

    International Nuclear Information System (INIS)

    Hu, Tongning; Qin, Bin; Tan, Ping; Chen, Qushan; Yang, Lei; Pei, Yuanji; Li, Ji

    2014-01-01

    A novel thermionic electron gun adopted for use in a high power THz free electron laser (FEL) is proposed in this paper. By optimization of the structural and radiofrequency (RF) parameters, the physical design of the gun is performed using dynamic calculations. Velocity bunching is used to minimize the bunch's energy spread, and the dynamic calculation results indicate that high quality beams can be provided. The transverse properties of the beams generated by the gun are also analyzed. The novel RF focusing effects of the resonance cavity are investigated precisely and are used to establish emittance compensation, which enables the injector length to be reduced. In addition, the causes of the extrema of the beam radius and the normalized transverse emittance are analyzed and interpreted, respectively, and slice simulations are performed to illustrate how the RF focusing varies along the bunch length and to determine the effects of that variation on the emittance compensation. Finally, by observation of the variations of the beam properties in the drift tube behind the electron gun, prospective assembly scenarios for the complete THz-FEL injector are discussed, and a joint-debugging process for the injector is implemented

  8. Dielectric properties of electron irradiated PbZrO3 thin films

    Indian Academy of Sciences (India)

    The present paper deals with the study of the effects of electron (8 MeV) irradiation on the dielectric and ferroelectric properties of PbZrO3 thin films grown by sol–gel technique. The films were (0.62 m thick) subjected to electron irradiation using Microtron accelerator (delivered dose 80, 100, 120 kGy). The films were well ...

  9. Dielectric properties of electron irradiated PbZrO 3 thin films

    Indian Academy of Sciences (India)

    The present paper deals with the study of the effects of electron (8 MeV) irradiation on the dielectric and ferroelectric properties of PbZrO3 thin films grown by sol–gel technique. The films were (0.62 m thick) subjected to electron irradiation using Microtron accelerator (delivered dose 80, 100, 120 kGy). The films were well ...

  10. Nonlinear and Nonsymmetric Single-Molecule Electronic Properties Towards Molecular Information Processing.

    Science.gov (United States)

    Tamaki, Takashi; Ogawa, Takuji

    2017-09-05

    This review highlights molecular design for nonlinear and nonsymmetric single-molecule electronic properties such as rectification, negative differential resistance, and switching, which are important components of future single-molecule information processing devices. Perspectives on integrated "molecular circuits" are also provided. Nonlinear and nonsymmetric single-molecule electronics can be designed by utilizing (1) asymmetric molecular cores, (2) asymmetric anchoring groups, (3) an asymmetric junction environment, and (4) asymmetric electrode materials. This review mainly focuses on the design of molecular cores.

  11. Electron beam properties and impedance characterization for storage rings used for free electron lasers

    Energy Technology Data Exchange (ETDEWEB)

    Dattoli, G.; Mezi, L.; Renieri, A. [ENEA, Divisione Fisica Applicata, Centro Ricerche Frascati, Frascati, RM (Italy); Migliorati, M. [Rome Univ. La Sapienza, Rome (Italy). Dipt. di Energetica; Couprie, M.E.; Garzella, D.; Nutarelli, D.; Thomas, C.; De Ninno, G. [Service de Photons, Atomes et Molecules DSM/DRECAM, Gif Sur Yvette (France); Walker, R. [Sincrotrone, Basorizza, TS (Italy)

    2000-07-01

    Good electron beam qualities and stability are the crucial features of Storage Rings dedicated to synchrotron radiation sources or to Free Electron Laser. Most of these characteristics depends on the coupling of the e-beam with the machine environment, which can be in turn modelled in terms of a characteristic impedance, whose absolute value and structure can be used to specify both the stability (longitudinal and transverse) of the beam and its qualities (energy spread, bunch length, peak current ...). In this paper are considered two specific examples of Storage Rings used for FEL operation and analyze their performances by means of semi analytical and numerical methods. The analysis is aimed at clarifying the dependence of beam energy spread and bunch length on beam current and at providing a set of parameters useful for the optimization of Free Electron Laser or synchrotron radiation sources. [Italian] La qualita' di fascio di un anello di accumulazione e la sua stabilita' sono le caratteristiche cruciali di un anello di accumulazione dedicato a sorgenti di Luce di Sincrotrone o al Laser ad Elettroni Liberi. La gran parte di tali caratteristiche dipende dall'accoppiamento del fascio di elettroni con la macchina stessa, tale accoppiamento puo' essere descritto in termini di una impedenza caratteristica, il cui valore assoluto e struttura possono essere utilizzati per specificarne sia la stabilita' del fascio (longitudinale e trasversale) e le sue qualita' (dispersione di energia, lunghezza del pacchetto, corrente di picco ...). In questo articolo si considerano due esempi specifici di anelli di accumulazione utilizzati per l'operazione Laser ed Elettroni Liberi e si analizzano le loro caratteristiche per mezzo di metodi semianalitici e numerici. L'analisi e' essenzialmente dedicata a chiarire la dipendenza della dispersione di energia e della lunghezza del pacchetto dalla corrente media e a fornire un insieme di

  12. Electronic and Optical Properties of Aluminum Oxide Before and After Surface Reduction by Ar+ Bombardment

    Directory of Open Access Journals (Sweden)

    D. Tahir

    2014-08-01

    Full Text Available The electronic and optical properties of a-Al2O3 after induced by 3-keV Ar+ sputtering have been studied quantitatively by use of reflection electron energy loss spectroscopy (REELS spectra. The band gap values of a-Al2O3 was determined from the onset values of the energy loss spectrum to the background level of REELS spectra as a function of time Ar+ bombardment. The bandgap changes from 8.4 eV before sputtering to 6.2 eV after 4 minutes of sputtering.The optical properties of α-Al2O3 thin films have been determined by comparing the experimental cross section obtained from reflection electron energy loss spectroscopy with the theoretical inelastic scattering cross section, deduced from the simulated energy loss function (ELF by using QUEELS-ε(k-REELS software. The peak assignments are based on ELF and compared with reported data on the electronic structure of α-Al2O3 obtained using different techniques. The results demonstrate that the electronic and optical properties before and after surface reduction will provide further understanding in the fundamental properties of α-Al2O3 which will be useful in the design, modeling and analysis of devices applications performance.

  13. First principles investigation of the electronic, elastic and vibrational properties of tungsten disilicide

    International Nuclear Information System (INIS)

    Briquet, Ludovic G.V.; Philipp, Patrick

    2013-01-01

    Highlights: ► Full electronic structure description. ► Elastic properties. ► Phonon band structure and DOS. ► Analysis of vibration modes. -- Abstract: Interest in tungsten disilicide is growing due to its use as protective coatings and non-volatile memory devices but fundamental investigations on tungsten disilicide vibrational properties are lacking in literature. In particular, the phonon vibration modes have never been described. This paper presents a first-principles investigation of the vibrational properties of WSi 2 crystals. The elastic and electronic properties are considered as well. First, the electron band structure is computed. Extra electronic levels for the valence electrons as compared to previously published results are found, highlighting the need for state-of-the-art DFT calculations. It is shown that the ionicity plays only a little role in the W–Si bonding. Instead, a strong degree of covalency is found. The elastic constants are computed in good agreement with the available experimental data. The complete phonon density of state as well as band structure are presented and all vibration modes are described. The phonon vibrations are also correlated to IR and Raman investigations available in the literature

  14. High-Resolution Structural and Electronic Properties of Epitaxial Topological Crystalline Insulator Films

    Science.gov (United States)

    Dagdeviren, Omur; Zhou, Chao; Zou, Ke; Simon, Georg; Albright, Stephen; Mandal, Subhasish; Morales-Acosta, Mayra; Zhu, Xiaodong; Ismail-Beigi, Sohrab; Walker, Frederick; Ahn, Charles; Schwarz, Udo; Altman, Eric

    Revealing the local electronic properties of surfaces and their link to structural properties is an important problem for topological crystalline insulators (TCI) in which metallic surface states are protected by crystal symmetry. The microstructure and electronic properties of TCI SnTe film surfaces grown by molecular beam epitaxy were characterized using scanning probe microscopy. These results reveal the influence of various defects on the electronic properties: tilt boundaries leading to dislocation arrays that serve as periodic nucleation sites for pit growth; screw dislocations, and point defects. These features have varying length scale and display variations in the electronic structure of the surface, which are mapped with scanning tunneling microscopy images as standing waves superimposed on atomic scale images of the surface topography that consequently shape the wave patterns. Since the growth process results in symmetry breaking defects that patterns the topological states, we propose that the scanning probe tip can pattern the surface and electronic structure and enable the fabrication of topological devices on the SnTe surface. Financial support from the National Science Foundation through the Yale Materials Research Science and Engineering Center (Grant No. MRSEC DMR-1119826) and FAME.

  15. Effects of aging procedures on the molecular, biochemical, morphological, and mechanical properties of vacuum-formed retainers.

    Science.gov (United States)

    Ahn, Hyo-Won; Ha, Hye-Ryun; Lim, Ho-Nam; Choi, Samjin

    2015-11-01

    The influence of intraoral exposure procedures on the physical characteristics of thermoplastic vacuum-formed retainers (VFRs) is still unclear. The effects of thermoforming and intraoral use on the molecular, chemical, morphological, and mechanical properties of thermoplastic VFRs were investigated. VFRs with a 0.8-mm-thick thermoplastic PETG sheet acquired from 48 patients were investigated with two aging procedures, including vacuum forming and intraoral exposure, for 2-week and 6-month. Eight evaluating sites for thermoplastic VFRs were assessed with seven analytical techniques. LM, SEM, and AFM microscopic findings showed that the surface characteristics increased with increasing in vivo exposure time (a four-fold increase) and varied depending on the sites evaluated (an occlusal surface). Raman and EDX spectroscopic findings showed that aging procedures led to a significant change in the molecular composition of VFRs, leading to a decrease in the composition rate of carbon (C) and the presence of silicon (Si), phosphorus (P), and calcium (Ca). Compressive strength and tensile tests showed that aging procedures led to a significant increase (P<0.01) in ultimate tensile strength, elastic modulus, the stored energy at a 6-mm deflection (u6 mm), and the compressed load at a 3-mm deflection (σ3 mm). Thermoforming led to a smoother surface and no crystallization of PETG sheets. Intraoral exposure accelerated changes in surface morphology, tensile strength, and elastic modulus of VFRs. This change was site-specific and enhanced with an increase in intraoral exposure time. Therefore, thermoforming and in vivo oral exposure procedures led to the molecular, morphological, and mechanical properties of thermoplastic VFRs. Copyright © 2015 Elsevier Ltd. All rights reserved.

  16. Structural characterization, AC conductivity, optical properties and biochemical study of a new hybrid phosphate: Scavenger of free radicals

    Science.gov (United States)

    Fezai, Ramzi; Hemissi, Hanene; Mezni, Ali; Rzaigui, Mohamed

    2017-12-01

    Single crystal of the hybrid compound [p-(F)C6H4NH3]6P6O18·2H2O has been grown with sizes up to 0.65 × 0.45 × 0.3 mm3 by the slow evaporation method. The crystal structure of this material was determined by single crystal X-ray diffraction. It crystallizes in the triclinic space group P 1 bar with the lattice parameters a = 10.16(3) Å, b = 15.87(3) Å, c = 16.36(4) Å, α = 80.93(2)°, β = 85.92(18)°, γ = 85.31(2)°, V = 2591.1(12) Å3 and Z = 2. Its crystal structure is a packing of alternated inorganic and organic layers parallel to (a, c) planes. The cohesion of the structure is essentially ensured by a hydrogen bonding network as well as electrostatic and Van Der Waals interactions and also F…F interactions so as to increase the stability of the 3D-network. The effect of the nature of the substituent in para-position with respect to amine group on obtained structures and on other studied properties was discussed. Crystal symmetry is confirmed by 31P MAS-NMR. Furthermore, IR characteristics and thermal analysis are given. The luminescent properties of this material have been carried out at room temperature based on UV absorption spectroscopy data. AC conductivity of this compound has been investigated by means of impedance spectroscopy measurements in the 303-383 K temperature range. The antioxidant study was determined, in vitro, using 1,1-diphenyl-2-picrylhydrazyl (DPPH), hydroxyl radical and reducing power and with ascorbic acid as a control. X-rays structural results are correlated with electrical and antioxidant findings.

  17. Transport properties of V4 and Mo4-cluster compounds: An electron glass?

    International Nuclear Information System (INIS)

    Rastogi, A.K.; Niazi, A.

    1996-01-01

    DC and AC conductivity, thermopower and non-ohmic conduction properties have been reported for GaV 4 S 8 and GaMo 4 Se 4 Te 4 . The transport properties indicate the formation of electron glass state at low temperature. In a simplified model the band spread of localised states, DOS and localisation length are estimated. Coulomb gap effects in variable range hopping (VRH) and AC conductivity σ ac (ω) are found in the more ordered Mo 4 compound. Both the compounds show negative resistance behaviour at high current densities that may indicate the melting of the electron glass. (orig.)

  18. Shape and edge dependent electronic and magnetic properties of silicene nano-flakes

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Pooja,; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, Shimla-171005 (India); Kumar, Ashok [Department of Physics, Panjab University, Chandigarh-160014 (India)

    2015-06-24

    We performed first-principle study of the geometric, electronic and magnetic properties of arm-chair and zigzag edge silicene nano-flakes of triangular and hexagonal shapes. Electronic properties of silicene nano-flakes show strong dependence on their edge structure and shape. The considered nanostructures shows energy gap ranging ∼ 0.4 – 1.0 eV. Zigzag edged triangular nano-flake is magnetic and semiconducting in nature with 4.0 µ{sub B} magnetic moment and ∼ 0.4 eV energy gap.

  19. Spinel ferrite nanocrystals embedded inside ZnO: magnetic, electronic andmagneto-transport properties

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Shengqiang; Potzger, K.; Xu, Qingyu; Kuepper, K.; Talut, G.; Marko, D.; Mucklich, A.; Helm, M.; Fassbender, J.; Arenholz, E.; Schmidt, H.

    2009-08-21

    In this paper we show that spinel ferrite nanocrystals (NiFe{sub 2}O{sub 4}, and CoFe{sub 2}O{sub 4}) can be texturally embedded inside a ZnO matrix by ion implantation and post-annealing. The two kinds of ferrites show different magnetic properties, e.g. coercivity and magnetization. Anomalous Hall effect and positive magnetoresistance have been observed. Our study suggests a ferrimagnet/semiconductor hybrid system for potential applications in magneto-electronics. This hybrid system can be tuned by selecting different transition metal ions (from Mn to Zn) to obtain various magnetic and electronic properties.

  20. Electronic and Magnetic Properties of Double Perovskite Ca2CrSbO6

    International Nuclear Information System (INIS)

    Zhao Yuan; Ni Guangxin; Liu Huiping; Yi Lin

    2010-01-01

    First-principles calculations have been performed for the study of the electronic hand structure and ferromagnetic properties of double perovskite Ca 2 CrSbO 6 . The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca 2 CrSbO 6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99μ B . The chromium contributes the most in the total magnetic moments. The results indicate that Ca 2 CrSbO 6 is half-metallic. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  1. Effects of gas adsorption on the electronic properties of graphene nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Fathalian, Ali, E-mail: a.fathalian@gmail.com [Department of Physics, Razi University, Kermanshah (Iran, Islamic Republic of); Computational Physical Science Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), PO Box 19395-1795 Tehran (Iran, Islamic Republic of); Jalilian, Jaafar [Young Researchers Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran. (Iran, Islamic Republic of); Shahidi, Sahar [Department of Chemistry, Razi University, Kermanshah (Iran, Islamic Republic of)

    2013-05-15

    We have investigated the effects of O{sub 2} molecule gas adsorption on the electronic properties of semiconductor armchair hydrogenated edges graphene nanoribbons (AHEGN) via density functional theory as implemented in the code WIEN2k. The energy adsorption and electronic properties are calculated for different positions of O{sub 2}. It is found that adsorption energy in the edges is lower than in the other positions. By increasing adsorption of gas concentration, the energy gap of AHEGN decreases and at a critical concentration a semiconducting-metallic phase transition takes place. This system could be used for detection of oxygen molecule gas.

  2. Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

    International Nuclear Information System (INIS)

    Leite Alves, H.W.; Silva, C.C.; Lino, A.T.; Borges, P.D.; Scolfaro, L.M.R.; Silva, E.F. da

    2008-01-01

    We present our theoretical results for the structural, electronic, vibrational and optical properties of MO 2 (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure

  3. Improve the hydrophilic properties of nonwovens high-energy electron beam irradiation grafting method

    International Nuclear Information System (INIS)

    Liu Wei; Hao Jiangang; Zhang Yi; Zhang Zongyang; Xian Runzhou; Zhao Wenying

    2014-01-01

    In order to improve the hydrophilic properties of nonwovens, we use the Dinami type electron accelerator to radiation the nonwovens for grafting acrylic acid monomer. The influence of different radiation grafting rate to nonwovens hydrophilic properties was studied. We use scanning electron microscopy (SEM) to observe nonwovens sample irradiation grafting and surface roughness comparison specimens before and after grafting, and changes in surface morphology. The contact angle was used to show the nonwoven fabric surface hydrophilicity. The water retaining rate was used to show the nonwovens hydrophilic. (authors)

  4. Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

    KAUST Repository

    Kaloni, Thaneshwor P.

    2013-11-01

    This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.

  5. Contribution of Brazil nut shell fiber and electron-beam irradiation in thermomechanical properties of HDPE

    International Nuclear Information System (INIS)

    Polato, Pamella; Lorusso, Leandro Alex; Souza, Clecia de Moura; Moura, Esperidiana Augusta Barretos de; Chinellato, Anne; Rosa, Ricardo de

    2010-01-01

    In the present work, the influence of electron-beam irradiation on thermo-mechanical properties of HDPE and HDPE/Brazil nut shell fiber composite was investigated. The materials were irradiated at radiation dose 50 kGy using a 1.5 MeV electron beam accelerator, at room temperature in presence of air. The irradiated and non-irradiated samples were submitted to thermo-mechanical tests and the correlation between their properties was discussed. The results showed that the incorporation of Brazil nut shell fiber represented a significant gain (p < 0,05) in tensile strength at break, flexural strength, flexural module, Vicat softening temperature and heat distortion temperature (HDT) properties of the HDPE. In addition, the irradiated HDPE/Brazil nut shell fiber composite presented a significant increase (p < 0.05) in this properties compared with irradiated HDPE. (author)

  6. A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Sheng; Zhu, Hao; Eshun, Kwesi; Arab, Abbas; Badwan, Ahmad; Li, Qiliang [Department of Electrical and Computer Engineering, George Mason University, Fairfax, Virginia 22033 (United States)

    2015-10-28

    We have performed a comprehensive first-principle computational study of the electronic properties of one-dimensional phosphorene nanotubes (PNTs), and the strain effect on the mechanical and electrical properties of PNTs, including the elastic modulus, energy bandstructure, and carrier effective mass. The study has demonstrated that the armchair PNTs have semiconducting properties along the axial direction and the carrier mobility can be significantly improved by compressive strain. The hole mobility increases from 40.7 cm{sup 2}/V s to 197.0 cm{sup 2}/V s as the compressive strain increases to −5% at room temperature. The investigations of size effect on armchair PNTs indicated that the conductance increases significantly as the increasing diameter. Overall, this study indicated that the PNTs have very attractive electronic properties for future application in nanomaterials and devices.

  7. Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

    DEFF Research Database (Denmark)

    Lyalin, Andrey; Solov'yov, Ilia; Solov'yov, Andrey V.

    2007-01-01

    . It is shown that the excessive charge essentially affects the optimized geometry of strontium clusters. Ionization of small strontium clusters results in the alteration of the magic numbers. The strong dependence of the DOS spectra on details of ionic structure allows one to perform a reliable geometry...... that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters...

  8. Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

    KAUST Repository

    Tummala, Naga Rajesh

    2017-10-06

    We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.

  9. Electronic and dielectric properties of vacancy clusters as quantum dot in silicane

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Sharma, Munish; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, Shimla-171005 (India); Kumar, Ashok [Department of Physics, Panjab University, Chandigarh-160014 (India)

    2015-06-24

    First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.

  10. Electronic and dielectric properties of MoS{sub 2}-MoX{sub 2} heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Munish, E-mail: munishsharmahpu@live.com; Jamdagni, Pooja; Ahluwalia, P. K, E-mail: pk-ahluwalia7@yahoo.com [Department. of Physics, Himachal Pradesh University, Shimla, H. P., 171005 (India); Kumar, Ashok [Department. of Physics, Panjab University, Chandigarh, 160014 (India)

    2015-05-15

    We present a comparative study of electronic and dielectric properties of MoS{sub 2}−MoX{sub 2} heteostructures (where X=S, Se, Te) within the framework of density functional theory (DFT). Electronic band structure, real and imaginary part of dielectric function, electron energy loss spectra and static dielectric constant have been calculated for each system and compared with one another. A systematic decrease/increase in band gap/static dielectric constant is observed as the X changes from S to Te. These results provide a physical basis for the potential applications of these heterostructures in optoelectronic devices.

  11. The structural and electronic properties of metal atoms adsorbed on graphene

    Science.gov (United States)

    Liu, Wenjiang; Zhang, Cheng; Deng, Mingsen; Cai, Shaohong

    2017-09-01

    Based on density functional theory (DFT), we studied the structural and electronic properties of seven different metal atoms adsorbed on graphene (M + graphene). The geometries, adsorption energies, density of states (DOS), band structures, electronic dipole moment, magnetic moment and work function (WF) of M + graphene were calculated. The adsorption energies ΔE indicated that Li, Na, K, Ca and Fe adsorbed on graphene were tending to form stable structures. However, diffusion would occur on Cu and Ag adsorbed on graphene. In addition, the electronic structure near the Fermi level of graphene was significantly affected by Fe (Cu and Ag), compared with Li (Na, K and Ca). The electronic dipole moment and magnetic moment of M + graphene were sensitive to the adsorbed metal atoms. Moreover, we found electropositive (electronegative) adsorption can decrease (increase) the WF of the surface. Specially, the WF of Ag + graphene and Fe + graphene would increase because surface dipole moment make a contribution to electron.

  12. Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

    Science.gov (United States)

    Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

    2015-07-01

    The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

  13. Phosphorene Oxide: Stability and electronic properties of a novel 2D material

    OpenAIRE

    Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

    2014-01-01

    Phosphorene, the monolayer form of the (black) phosphorus, was recently exfoliated from its bulk counterpart. Phosphorene oxide, by analogy to graphene oxide, is expected to have novel chemical and electronic properties, and may provide an alternative route to synthesis of phosphorene. In this letter, we investigate physical and chemical properties of the phosphorene oxide including its formation by the oxygen adsorption on the bare phosphorene. Analysis of the phonon dispersion curves finds ...

  14. Improved Conservation Properties for Particle-in-cell Simulations with Kinetic Electrons

    International Nuclear Information System (INIS)

    Lewandowski, J.L.V.

    2003-01-01

    It is shown that a simple algorithm which exactly segregates between adiabatic and non-adiabatic electrons in particle-in-cell simulations of drift modes yields excellent conservation properties (e.g. particle number, energy) compared to the conventional df scheme. The removal of the free streaming term in the evolution of the marker weight is shown to be responsible for the improved linear and nonlinear properties of the simulated plasma

  15. Investigation of the Optical and Electronic Properties of Crystalline Organic Materials

    Science.gov (United States)

    1990-06-14

    their crystal structures. Recently, we have measured the dielectric properties of an archetype crystalline organic material --- PTCDA6 , and found... archetype compound PTCDA in order to understand their optical and electronic properties. Crystalline organic semiconductor heterojunctions (HJs) have...Mendez, L.L. Chang, and Esaki, Phys. Rev., B26 1974(1982) 26 y. Shinozuka and M. Matsuura, Phys. Rev., B28, 487 8(1983) 2 7 E.O. Gobel, H. Jung , J

  16. ANALYSIS OF KEY FUEL PROPERTIES INSIDE COMBINATION ELECTRONIC UNIT PUMP FUEL PIPELINE

    OpenAIRE

    Hayat, Qaisar; Liyun, Fan; Ma, Xiuzhen; Bingqi, Tian; Farouk, Naeim

    2013-01-01

    Because of high pressure fluctuations in Combination Electronic Unit Pump (CEUP) system during fuel injection cycles, physical properties of diesel fuel including density, acoustic wave speed and bulk modulus also vary. These physical properties of fuel have significant importance in predicting the fuel injection behavior and its optimization. A 1D viscous damped mathematical model of wave equation has been developed in MATLAB not only to simulate the pressure fluctuations in fuel pipeline at...

  17. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  18. Schizosaccharomyces pombe Rad22A and Rad22B have similar biochemical properties and form multimeric structures

    Energy Technology Data Exchange (ETDEWEB)

    Vries, Femke A.T. de [Department of Toxicogenetics, Leiden University Medical Center, P.O. Box 9600, 2300 RC Leiden (Netherlands); Zonneveld, Jose B.M. [Department of Toxicogenetics, Leiden University Medical Center, P.O. Box 9600, 2300 RC Leiden (Netherlands); Groot, Anton J. de [Department of Toxicogenetics, Leiden University Medical Center, P.O. Box 9600, 2300 RC Leiden (Netherlands); Koning, Roman I. [Department of Molecular Cell Biology, Leiden University Medical Center, Leiden (Netherlands); Zeeland, Albert A. van [Department of Toxicogenetics, Leiden University Medical Center, P.O. Box 9600, 2300 RC Leiden (Netherlands); Pastink, Albert [Department of Toxicogenetics, Leiden University Medical Center, P.O. Box 9600, 2300 RC Leiden (Netherlands)]. E-mail: A.Pastink@lumc.nl

    2007-02-03

    The Saccharomyces cerevisiae Rad52 protein has a crucial role in the repair of DNA double-strand breaks by homologous recombination. In vitro, Rad52 displays DNA binding and strand annealing activities and promotes Rad51-mediated strand exchange. Schizosaccharomyces pombe has two Rad52 homologues, Rad22A and Rad22B. Whereas rad22A deficient strains exhibit severe defects in repair and recombination, rad22B mutants have a much less severe phenotype. To better understand the role of Rad22A and Rad22B in double-strand break repair, both proteins were purified to near homogeneity. Using gel retardation and filter binding assays, binding of Rad22A and Rad22B to short single-stranded DNAs was demonstrated. Binding of Rad22A to double-stranded oligonucleotides or linearized plasmid molecules containing blunt ends or short single-stranded overhangs could not be detected. Rad22B also does not bind efficiently to short duplex oligonucleotides but binds readily to DNA fragments containing 3'-overhangs. Rad22A as well as Rad22B efficiently promote annealing of complementary single-stranded DNAs. In the presence of Rad22A annealing of complementary DNAs is almost 90%. Whereas in reactions containing Rad22B the maximum level of annealing is 60%, most likely due to inhibition of the reaction by duplex DNA. Gel-filtration experiments and electron microscopic analyses indicate self-association of Rad22A and Rad22B and the formation of multimeric structures as has been observed for Rad52 in yeast and man.

  19. Biochemical properties and crystal structure of ethylmethylglyoxal bis(guanylhydrazone) sulfate--an extremely powerful novel inhibitor of adenosylmethionine decarboxylase.

    Science.gov (United States)

    Elo, H; Mutikainen, I; Alhonen-Hongisto, L; Laine, R; Jänne, J; Lumme, P

    1986-01-01

    Ethylmethylglyoxal bis(guanylhydrazone) (EMGBG) sulfate, an analog of the well-known anti-leukemic drug methylglyoxal bis(guanylhydrazone), was synthesized. It was shown to be an extremely powerful competitive inhibitor of eukaryotic S-adenosylmethionine decarboxylase, with an apparent Ki value 12 nM. Thus, it appears to be the most powerful known inhibitor of the enzyme, being almost an order of magnitude more powerful than the corresponding ethylglyoxal derivative. It neither inhibited the proliferation of mouse L1210 leukemia cells in vitro, nor did it potentiate the growth inhibition produced by alpha-difluoromethyl ornithine. In this respect, its properties are closely related to those of dimethylglyoxal, ethylglyoxal and propylglyoxal bis(guanylhydrazones), while in striking contrast to those of the antiproliferative glyoxal and methylglyoxal analogs. EMGBG also inhibited intestinal diamine oxidase activity (Ki 0.7 microM). EMGBG sulfate was crystallized from water, giving orthorhombic crystals (space group Pbcn). Their crystal and molecular structure was determined by X-ray diffraction methods. The carbon-nitrogen double bonds between the ethylmethylglyoxal part and the aminoguanidine moieties were found to have the same configuration as they are known to have in the salts of glyoxal, methylglyoxal and propylglyoxal bis(guanylhydrazones). The glyoxal bis(guanylhydrazone) chain of the EMGBG cation deviated strongly from planarity, thus differing dramatically from the corresponding chains of the glyoxal, methylglyoxal and propylglyoxal analogs.

  20. Microbial mat of the thermal springs Kuchiger Republic of Buryatia: species composition, biochemical properties and electrogenic activity in biofuel cell

    Science.gov (United States)

    Aleksandrovich Yuriev, Denis; Viktorovna Zaitseva, Svetlana; Olegovna Zhdanova, Galina; Yurievich Tolstoy, Mikhail; Dondokovna Barkhutova, Darima; Feodorovna Vyatchina, Olga; Yuryevna Konovalova, Elena; Iosifovich Stom, Devard

    2018-02-01

    Electrogenic, molecular and some other properties of a microbial mat isolated from the Kuchiger hot spring (Kurumkansky District, Republic of Buryatia) were studied. Molecular analysis showed that representatives of Proteobacteria (85.5 % of the number of classified bacterial sequences) prevailed in the microbial mat of the Kuchiger springs, among which sulfur bacteria of the genus Thiothrix were the most numerous. In the microbial mat there were bacteria from the families Rhodocyclaceae, Comamonadaceae and Flavobacteriaceae. Phylum Bacteroidetes, Cyanobacteria/Chloroplast, Fusobacteria, Fibrobacteres, Acidobacteria, Chlorobi, Spirochaetes, Verrucomicrobia, Firmicutes, Deinococcus-Thermus, Chloroflexi and Actinobacteria are also noted in the composition of the microbial mat. Under the experimental conditions using Kuchiger-mat 16 as bioagents, glucose and peptone as substrates, the power of BFC was 240 and 221 mW / m2, respectively. When replacing the substrate with sodium acetate, the efficiency of the BFC was reduced by a factor of 10 (20 mW / m2). The prospects of using a microbial mat “Kuchiger-16” as an electrogen in BFC when utilizing alkaline waste water components to generate electricity are discussed.

  1. Effects of deformation on the electronic properties of B-C-N nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Azevedo, S., E-mail: sazevedo@fisica.ufpb.br [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Rosas, A. [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Machado, M. [Departamento de Fisica, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900 Pelotas-RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Av. Amazonas 3150, 45030-220 Vitoria da Conquista-BA (Brazil); Chacham, H. [Departamento de Fisica, ICEX, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970 Belo Horizonte-MG (Brazil)

    2013-01-15

    We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. - Graphical Abstract: We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. Highlights: Black-Right-Pointing-Pointer We investigated electronic properties of flattened BC{sub 2}N nanotubes. Black-Right-Pointing-Pointer The electronic states depend strongly on compression. Black-Right-Pointing-Pointer It is studied flattened BN nanotubes doped with a carbon atom. Black-Right-Pointing-Pointer The flattened C-doped structures, presents a significant reduction of the gap.

  2. Immobilization of Lecitase® Ultra onto a novel polystyrene DA-201 resin: characterization and biochemical properties.

    Science.gov (United States)

    Liu, Ning; Fu, Min; Wang, Yong; Zhao, Qiangzhong; Sun, Weizheng; Zhao, Mouming

    2012-11-01

    A simple, rapid, and economic method of enzyme immobilization was developed for phospholipase Lecitase® ultra (LU) via interfacial adsorption. The effect of nature of the polystyrene supports and the kinetic behavior and stability of immobilized lecitase® ultra (IM-LU) were evaluated. Six macroporous resins (AB-8, X-5, DA-201, NKA-9, D101, D4006) and two anion resins (D318 and D201) were studied as the supports. DA-201 resin was selected because of its best immobilization effect for LU. Immobilization conditions were investigated, including immobilization time, pH, and enzyme concentration. IM-LU with a lipase activity of 1,652.4 ± 8.6 U/g was obtained. The adsorption process was modeled by Langmuir and Freundlich equations, and the experimental data were better fit for the former one. The kinetic constant (K (m)) values were found to be 192.7 ± 2.2 mM for the free LU and 249.3 ± 5.4 mM for the IM-LU, respectively. The V (max) value of free LU (169.5 ± 4.3 mM/min) was higher than that of the IM-LU (53.8 ± 1.5 mM/min). Combined strategies of scanning electron micrograph, thermogravimetric analysis, and Fourier transform infrared (FTIR) spectroscopy were employed to characterize the IM-LU. FTIR spectroscopy showed that the secondary conformation of the enzyme had changed after immobilization, through which a decrease of α-helix content and an increase of β-sheet content were observed. The IM-LU possessed an improved thermal stability as well as metal ionic tolerance when compared with its free form. The reusability of IM-LU was also evaluated through catalyzing esterification reaction between oleic acid and glycerol. It exhibited approximately 70 % of relative esterification efficiency after six successive cycles. This immobilized enzyme on hydrophobic support may well be used for the synthesis of structural lipids in lipid area.

  3. Novel insights into changes in biochemical properties of keratins 8 and 18 in griseofulvin-induced toxic liver injury.

    Science.gov (United States)

    Fortier, Anne-Marie; Riopel, Kathleen; Désaulniers, Martin; Cadrin, Monique

    2010-10-01

    Keratins 8 and 18 (K8/18) intermediate filament proteins are believed to play an essential role in the protection of hepatocytes against mechanical and toxic stress. This assertion is mainly based on increased hepatocyte fragility observed in transgenic mice deficient in K8/18, or carrying mutations on K8/18. The molecular mechanism by which keratins accomplish their protective functions has not been totally elucidated. Liver diseases such as alcoholic hepatitis and copper metabolism diseases are associated with modifications, in hepatocytes, of intermediate filament organisation and the formation of K8/18 containing aggregates named Mallory-Denk bodies. Treatment of mice with a diet containing griseofulvin induces the formation of Mallory-Denk bodies in hepatocytes. This provides a reliable animal model for assessing the molecular mechanism by which keratins accomplish their protective role in the response of hepatocytes to chemical injuries. In this study, we found that griseofulvin intoxication induced changes in keratin solubility and that there was a 5% to 25% increase in the relative amounts of soluble keratin. Keratin phosphorylation on specific sites (K8 pS79, K8 pS436 and K18 pS33) was increased and prominent in the insoluble protein fractions. Since at least six K8 phosphoepitopes were detected after GF treatment, phosphorylation sites other than the ones studied need to be accounted for. Immunofluorescence staining showed that K8 pS79 epitope was present in clusters of hepatocytes that surrounded apoptotic cells. Activated p38 MAPK was associated with, but not present in K8 pS79-positive cells. These results indicate that griseofulvin intoxication mediates changes in the physicochemical properties of keratin, which result in the remodelling of keratin intermediate filaments which in turn could modulate the signalling pathways in which they are involved by modifying their binding to signalling proteins. Copyright © 2010 Elsevier Inc. All rights reserved.

  4. Varied effects of untreated textile wastewater onto soil carbon mineralization and associated biochemical properties of a dryland agricultural soil.

    Science.gov (United States)

    Roohi, Mahnaz; Riaz, Muhammad; Arif, Muhammad Saleem; Shahzad, Sher Muhammad; Yasmeen, Tahira; Riaz, Muhammad Atif; Tahir, Shermeen; Mahmood, Khalid

    2016-12-01

    Wastewater is an alternative, valuable and cost effective resource for irrigation in water-scarce arid and sami-arid regions of the world including Pakistan. Soils near urban centers are cultivated for vegetable and cash crops using untreated wastewater. Current study was performed with objectives of assessing impacts of untreated textile wastewater on some soil chemical, biological and enzymatic activities. The microcosm incubation study used a clay loam soil that received 0 (distilled-water), 25, 50 and 100% wastewater concentrations and incubated for 30 and 60 days under optimum temperature and moisture conditions. Soil respiration was measured periodically throughout the experiment over 60 days. After the incubation periods of 30- and 60-d, soils were destructively analyzed for pH, electrical conductivity (EC), water extractable organic matter (WEOM), microbial biomass carbon (MBC), microbial metabolic quotient (qCO 2 ) and dehydrogenase enzymatic activity. Results revealed that wastewater and incubation time significantly altered chemical, biological and enzymatic properties of soils. The observed large surge in soil respiration, at initial stage, was stimulated by dissolved organic matter in wastewater. Dehydrogenase activity increased significantly with increasing wastewater concentrations. Increase in qCO 2 with wastewater concentration and incubation time suggested more stress to microorganisms but also enhanced microbial activity under stress to synthesize biomass. We found significant positive (R 2  = 0.64, p soil respiration and MBC, however, correlation between WEOM and MBC was significant negative (R 2  = 0.18, p soil respiration and buildup of MBC pool. Wastewater concentration and incubation time interaction had significant (p soil physico-chemical and biological health should be assessed before its use for crop production. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Biominerals at the nanoscale: transmission electron microscopy methods for studying the special properties of biominerals

    DEFF Research Database (Denmark)

    Posfai, Mihaly; Kasama, Takeshi; Dunin-Borkowski, Rafal E.

    2013-01-01

    textures, and magnetic properties of biominerals at the nanoscale. In this chapter, we review the state of the art in the application of TEM techniques to the study of these properties, both in biomineral crystals and at the inorganic-organic interface. Examples are taken primarily from studies of magnetic...... fields. In order to fulfill their roles in organisms, biominerals have strictly controlled physical and chemical properties. Transmission electron microscopy (TEM) is ideally suited for the study of the structures, arrangements, compositions, morphologies, crystallographic orientations, crystallographic...

  6. Effect of Electron Beam Irradiation on the Properties of Polypropylene / EPDM Blends

    International Nuclear Information System (INIS)

    Abou Zeid, M.A.

    2008-01-01

    Blends of polypropylene (PP) / ethylene propylene diene rubber (EPDM) were prepared in a laboratory internal mixer at various ratios. The films obtained were subjected to various doses of electron beam irradiation. The physico-mechanical, thermal and morphological properties were evaluated. The results obtained indicated a marked improvement in mechanical properties on increasing irradiation dose up to 20 kGy while the increase of EPDM content in the blend leads to a decrease in mechanical properties . Also, the thermal stability of PP has been improved by blending with EPDM

  7. effect of gamma irradiation on the biochemical and microbiological properties of the volatile constituents of coriander fruits

    International Nuclear Information System (INIS)

    Abdelaleem, M.A.

    2008-01-01

    This study was carried out to examine how irradiation can enrich the application of both coriander fruits (irradiated or not irradiated) at dose 2, 4 and 8 kGy and their essential oil at dose 4, 8 and 12 kGy as antimicrobial, antioxidant and enrich biological effect. The data could be summarized as follow:The essential oil content of irradiated coriander at dose 8 kGy was the lowest content. Moreover, the storage period of coriander fruits 12 months reduce the essential oil content to reach 0.33% in irradiated coriander at dose 8 kGy and 0.35 % in unirradiated coriander. The results found that the irradiation at dose 8 kGy eliminate most of microbial contamination of coriander fruits. In addition, 4 kGy was sufficient dose to lower the microbial load up to 0.1 x 10 2 cfu/g. Thus, 4 kGy was not only a typical dose for decontaminating coriander fruits, but also keeping the quality and sensory characteristics of coriander fruits and its essential oil.The essential oil content obtained by supercritical fluid extraction was 0.6%. Chemical properties of essential oil from irradiated coriander acid value and ester number was increased related to irradiation dose and highly increased related to storage period. While, physical properties were not showed any differences compared to control samples.GC/MS analysis represented that Linalool was 57.21% in control, increased to 63.69% and 60.24% in essential oil obtained from irradiated coriander fruits and irradiated essential oil.The threshold level of coriander essential oil added to sunflower oil was 0.1%. Oxidative stability period of sunflower oil free from antioxidants was 224 hr, while addition of 0.02% BHT to sunflower oil increased the oxidative stability to 125 %. While, addition of 0.05%, 0.1% and 0.2% essential oil obtained from irradiated coriander fruits caused detectable increments in the relative stability percentage of sunflower oil by 113.8%, 117.8% and 119.6%, respectively. The results illustrated that

  8. Predicting the Electronic Properties of 3D, Million-atom Semiconductor nanostructure Architectures

    Energy Technology Data Exchange (ETDEWEB)

    Jack Dongarra; Stanimire Tomov

    2012-03-15

    This final report describes the work done by Jack Dongarra (University Distinguished Professor) and Stanimire Tomov (Research Scientist) related to the DOE project entitled Predicting the Electronic Properties of 3D, Million-Atom Semiconductor Nanostructure Architectures. In this project we addressed the mathematical methodology required to calculate the electronic and transport properties of large nanostructures with comparable accuracy and reliability to that of current ab initio methods. This capability is critical for further developing the field, yet it is missing in all the existing computational methods. Additionally, quantitative comparisons with experiments are often needed for a qualitative understanding of the physics, and for guiding the design of new nanostructures. We focused on the mathematical challenges of the project, in particular on solvers and preconditioners for large scale eigenvalue problems that occur in the computation of electronic states of large nanosystems. Usually, the states of interest lie in the interior of the spectrum and their computation poses great difficulties for existing algorithms. The electronic properties of a semiconductor nanostructure architecture can be predicted/determined by computing its band structure. Of particular importance are the 'band edge states' (electronic states near the energy gap) which can be computed from a properly defined interior eigenvalue problem. Our primary mathematics and computational challenge here has been to develop an efficient solution methodology for finding these interior states for very large systems. Our work has produced excellent results in terms of developing both new and extending current state-of-the-art techniques.

  9. Electronic and optical properties of GaN under pressure: DFT calculations

    Science.gov (United States)

    Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

    2017-12-01

    Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

  10. First principles results of structural and electronic properties of ZnS

    Indian Academy of Sciences (India)

    We present results of the study of ZnS (1 ≤ ≤ 9) clusters, using the density functional formalism and projector augmented wave method within the generalized gradient approximation. Along with the structural and electronic properties, nature of bonding and overall stability of clusters has been studied.

  11. Structural and electronic properties of lithium intercalated graphite LiC6

    CSIR Research Space (South Africa)

    Kganyago, KR

    2003-11-01

    Full Text Available The lattice properties and electronic structure of graphite and LiC6 within the most widely used density-functional theory implementation, the local density approximation (LDA) are calculated. Improvements to the LDA in the form of a generalized...

  12. Structural and optical properties of electron beam evaporated CdSe ...

    Indian Academy of Sciences (India)

    WINTEC

    ever, very few have prepared CdSe thin films by electron beam evaporation technique. Kainthla et al (1980) re- ported the optical and structural properties of chemically deposited CdSe thin films onto various substrates (glass, mica, Si and Ge). Kale and Lokhande (2004) reported that as-deposited CdSe films were red in ...

  13. Transition metal impurities in fluorides: Role of electronic structure of fluorine on spectroscopic properties

    DEFF Research Database (Denmark)

    Trueba, A.; Garcia-Fernandez, P.; García Lastra, Juan Maria

    2011-01-01

    This work examines the relation between optical properties of a MF6q− complex (M=transition–metal cation) and the chemical bonding paying especial attention to the role played by the electronic structure of fluorine. A main goal of the present study is to understand why if the effective Racah par...

  14. Colloidal PbSe/CdSe Heteronanocrystals. Atomic configuration, electronic structure and optical properties

    NARCIS (Netherlands)

    Grodzinska, D.

    2012-01-01

    This thesis focuses on the structural characterization and the opto-electronic properties of PbSe/CdSe core/shell QDs and on the structural and morphological evolution of PbSe/CdSe core/shell QDs upon thermal annealing under vacuum.

  15. Electron beam induced modifications in flexible biaxially oriented polyethylene terephthalate sheets: Improved mechanical and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Chaudhary, N. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Koiry, S.P. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Singh, A., E-mail: asb_barc@yahoo.com [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Tillu, A.R. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Jha, P.; Samanta, S.; Debnath, A.K. [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Aswal, D.K., E-mail: dkaswal@yahoo.com [Technical Physics Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Mondal, R.K. [Radiation Technology Development Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India); Acharya, S.; Mittal, K.C. [Accelerator & Pulse Power Division, Bhabha Atomic Research Centre, Mumbai, 400 085 (India)

    2017-03-01

    In the present work, we have studied the effects of electron beam irradiation (with dose ranging from 2 to 32 kGy) on mechanical and electrical properties of biaxially oriented polyethylene terephthalate (BOPET) sheets. The sol-gel analysis, Fourier transformation infra-red (FTIR), X-ray photoelectron spectroscopy (XPS) characterizations of the irradiated BOPET sheets suggest partial cross-linking of PET chains through the diethylene glycol (DEG). The mechanical properties of BOPET, such as, tensile strength, Young's modulus and electrical resistivity shows improvement with increasing dose and saturate for doses >10 kGy. The improved mechanical properties and high electrical resistivity of electron beam modified BOPET sheets may have additional advantages in applications, such as, packaging materials for food irradiation, medical product sterilization and electronic industries. - Graphical abstract: Irradiation of BOPET by electron beam leads to the formation of diethylene glycol that crosslink's the PET chains, resulting in improved mechanical properties and enhanced electrical resistivity. - Highlights: • BOPET exhibit improved tensile strength/Young's modulus after e-beam exposure. • Electrical resistivity of BOPET increases after e-beam exposure. • Cross-linking of PET chains through diethylene glycol was observed after e-beam exposure.

  16. Study of structural and electronic transport properties of Ce-doped ...

    Indian Academy of Sciences (India)

    The structural and electronic transport properties of La1-CeMnO3 (=0.0-1.0) have been studied. All the samples exhibit orthorhombic crystal symmetry and the unit cell volume decreases with Ce doping. They also make a metal–insulator transition (MIT) and transition temperature increases with increase in Ce ...

  17. Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms

    Directory of Open Access Journals (Sweden)

    Yoshitaka Fujimoto

    2015-01-01

    Full Text Available Doping with heteroatoms is one of the most effective methods to tailor the electronic properties of carbon nanomaterials such as graphene and carbon nanotubes, and such nanomaterials doped with heteroatom dopants might therefore provide not only new physical and chemical properties but also novel nanoelectronics/optoelectronics device applications. The boron and nitrogen are neighboring elements to carbon in the periodic table, and they are considered to be good dopants for carbon nanomaterials. We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. As for the nitrogen doping, we further discuss the stabilities, the growth processes, and the electronic properties associated with the plausible nitrogen defect formation in graphene which is suggested by experimental observations.

  18. Electronic transport properties of one dimensional lithium nanowire using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, Anil, E-mail: anil-t2001@yahoo.com [Department of Physics, Govt. P.G. College Solan, Himachal Pradesh, India 173212 (India); Kumar, Arun [Department of Physics, Govt. P.G. College Banjar, Himachal Pradesh (India); Chandel, Surjeet [Department of Physics, Govt. P.G. College Bilaspur, Himachal Pradesh (India); Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University Shimla, Himachal Pradesh, India 171005 (India)

    2015-05-15

    Single nanowire electrode devices are a unique platform for studying as energy storage devices. Lithium nanowire is of much importance in lithium ion batteries and therefore has received a great deal of attention in past few years. In this paper we investigated structural and electronic transport properties of Li nanowire using density functional theory (DFT) with SIESTA code. Electronic transport properties of Li nanowire are investigated theoretically. The calculations are performed in two steps: first an optimized geometry for Li nanowire is obtained using DFT calculations, and then the transport relations are obtained using NEGF approach. SIESTA and TranSIESTA simulation codes are used in the calculations correspondingly. The electrodes are chosen to be the same as the central region where transport is studied, eliminating current quantization effects due to contacts and focusing the electronic transport study to the intrinsic structure of the material. By varying chemical potential in the electrode regions, an I-V curve is traced which is in agreement with the predicted behavior. Agreement of bulk properties of Li with experimental values make the study of electronic and transport properties in lithium nanowires interesting because they are promising candidates as bridging pieces in nanoelectronics. Transmission coefficient and V-I characteristic of Li nano wire indicates that Li nanowire can be used as an electrode device.

  19. Density functional study of AgScO 2: Electronic and optical properties

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... The density functional theory (DFT) in the framework of full potential linearized augmented plane wave (FP-LAPW) scheme has been used for the present calculations with local densityapproximation (LDA) and generalized gradient approximation (GGA). Electronic properties deal with energy bands and ...

  20. Properties of commercial PVC-films with respect to electron dosimetry

    International Nuclear Information System (INIS)

    Miller, A.; Liqing, X.

    1985-05-01

    The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respects to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat treatment was very critical for some of the films. (author)

  1. Electronic properties of poly[3-(2”,5”-diheptyloxyphenyl)-2,2 ...

    African Journals Online (AJOL)

    This suggests that the device is a metal-semiconductor (M-S) type. Capacitance per unit area as well as the width of the depletion layer are obtained from the complex impedance analysis. The built-in potential and the charge carrier concentration are also calculated from C-V curves. Keywords/phrases: Electronic properties ...

  2. Electronic properties of GaV4S8: A percolation approach

    Indian Academy of Sciences (India)

    Electronic properties of GaV4S8: A percolation approach. I NAIK1,∗, S HANSDA1 and A K RASTOGI2. 1Department of Physics, North Orissa University, Baripada 757 003, India. 2School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067, India. ∗. Corresponding author. E-mail: indrajit_naik@yahoo.co.

  3. The effect of C atom concentration on the electronic properties of ...

    Indian Academy of Sciences (India)

    The effect of C atom concentration on the electronic properties of boron carbonitride alloy nanotube in zig-zag form. H Milani Moghaddam. Volume 76 ... Permanent link: http://www.ias.ac.in/article/fulltext/pram/076/06/0965-0972 ... The boron carbonitride nanotube thus behaves like a semiconductor. Also, by increasing the ...

  4. First principles results of structural and electronic properties of ZnS ...

    Indian Academy of Sciences (India)

    and electronic properties, nature of bonding and overall stability of clusters has been studied. Keywords. Projector augmented wave .... of each molecular orbital (MO) to the total charge density. It can be used to discuss the nature of ..... η, the global hardness parameter, and is found to be high- est for Zn3S3. The second ...

  5. Optical properties, electronic structure and magnetism of alpha '-NaxV2O5

    NARCIS (Netherlands)

    Konstantinovic, MI; Popovic, ZV; Presura, C; Gajic, R; Isobe, M; Ueda, Y; Moshchalkov, VV

    2002-01-01

    The optical properties of sodium-deficient alpha'-NaxV2O5 (0.85 less than or equal to x less than or equal to 1.00) single crystals are analyzed using ellipsometry, and infrared reflectivity techniques. In sodium deficient samples, the optical absorption peak associated to the fundamental electronic

  6. Structural and optical properties of electron beam evaporated CdSe ...

    Indian Academy of Sciences (India)

    WINTEC

    Abstract. Thin films of cadmium selenide (CdSe) as a semiconductor is well suited for opto-electronic appli- cations such as photo detection or solar energy conversion, due to its optical and electrical properties, as well as its good chemical and mechanical stability. In order to explore the possibility of using this in ...

  7. The effect of C atom concentration on the electronic properties of ...

    Indian Academy of Sciences (India)

    attention in fundamental science and also because of their applications to nanotechnology devices [1–4]. Though CNTs have many applications in a broad range of potential nan- odevices because of their unique structural and electronic properties [5,6], other nanotubes such as boron carbonitride (BCN) alloy nanotubes ...

  8. Modeling electronic structure and transport properties of graphene with resonant scattering centers

    NARCIS (Netherlands)

    Yuan, Shengjun; De Raedt, Hans; Katsnelson, Mikhail I.

    2010-01-01

    We present a detailed numerical study of the electronic properties of single-layer graphene with resonant (hydrogen) impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms are based on the numerical solution of the time-dependent

  9. A new series of two-dimensional silicon crystals with versatile electronic properties

    Science.gov (United States)

    Chae, Kisung; Kim, Duck Young; Son, Young-Woo

    2018-04-01

    Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

  10. Electronic structure, cohesive, and magnetic properties of the actinide-iridium Laves phases

    DEFF Research Database (Denmark)

    Eriksson, O.; Johansson, B.; Brooks, M. S. S.

    1989-01-01

    The electronic structure of the isostructural AIr2 systems (A=Th, Pa, U, Np, Pu, and Am) has been obtained by means of the scalar relativistic and fully relativistic linear muffin-tin orbital techniques. Ground-state properties such as lattice constants and onset of magnetic order have been calcu...

  11. Electrochemical gating: A method to tune and monitor the (opto)electronic properties of functional materials

    Energy Technology Data Exchange (ETDEWEB)

    Vanmaekelbergh, D.; Houtepen, A.J.; Kelly, J.J. [Condensed Matter and Interfaces, Debye Institute, Utrecht University, Princetonplein 1, 3508 TA Utrecht (Netherlands)

    2007-12-20

    Electrochemical polarization of a crystalline, polymeric or nanoporous system or a single molecule may change the density of charge carriers in a controlled way, and hence the optical and electrical properties. If the system has two contacts, its electronic conductivity can be measured in situ as a function of the charge carrier density that is varied by the electrochemical potential. This is called electrochemical gating. Such investigations can reveal the nature of the charge carriers (mobile or localized) and the mechanism of electronic conduction. Here, we present a brief review of a number of systems including inorganic crystals, polymers, nanoporous quantum-dot solids, and single molecules for which electrochemical gating was used successfully in the study of the electronic properties. (author)

  12. The electronic and transport properties of borophane with defects: A first principles study

    Science.gov (United States)

    Sun, Jie; Zhang, Yujin; Leng, Jiancai; Ma, Hong

    2018-03-01

    Recent works well confirm the stability of hydrogenated borophene, known as borophane. Here, first principles studies have performed on the electronic and transport properties of borophane with defects. The calculations indicate that the introduction of defects results in different behavior of charges redistribution along x and y directions. The intrinsic electronic structure of borophane with Dirac cone is destroyed in various degrees by each type of defect. The inducing defect states lead to the occurrence of flat bands, which are not benefit for the electronic transport properties. According to the transmission spectra and I-V characteristics, these defects decrease the transmission intensity and the current value both along two directions. However, the transport anisotropy can be efficiently tuned by defect, which may contribute to the design of functional device.

  13. Tuning the electronic transport properties of graphene through functionalisation with fluorine

    Directory of Open Access Journals (Sweden)

    Dubois Marc

    2011-01-01

    Full Text Available Abstract We demonstrate the possibility to tune the electronic transport properties of graphene mono-layers and multi-layers by functionalisation with fluorine. For mono-layer samples, with increasing the fluorine content, we observe a transition from electronic transport through Mott variable range hopping (VRH in two dimensions to Efros-Shklovskii VRH. Multi-layer fluorinated graphene with high concentration of fluorine show two-dimensional Mott VRH transport, whereas CF0.28 multi-layer flakes exhibit thermally activated transport through near neighbour hopping. Our experimental findings demonstrate that the ability to control the degree of functionalisation of graphene is instrumental to engineer different electronic properties in graphene materials.

  14. Electronic properties and mechanical strength of β-phosphorene nano-ribbons

    Energy Technology Data Exchange (ETDEWEB)

    Swaroop, Ram; Bhatia, Pradeep; Kumar, Ashok, E-mail: ashok@cup.ac.in [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India-151001 (India)

    2016-05-06

    We have performed first principles calculations to find out the effect of mechanical strain on the electronic properties of zig-zag edged nano ribbons of β-phosphorene. It is found that electronic band-gap get opened-up to 2.61 eV by passivation of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75 GPa to 2.65 GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The band-gap value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable properties of β-phospherene with passivation with H-atom and applying mechanical strain offer its use in tunable nano electronics.

  15. Electrical, optical, and electronic properties of Al:ZnO films in a wide doping range

    Energy Technology Data Exchange (ETDEWEB)

    Valenti, Ilaria; Valeri, Sergio [CNR, Istituto Nanoscienze, S3, Via G. Campi 213/a, 41125 Modena (Italy); Dipartimento di Scienze Fisiche, Informatiche e Matematiche, Università di Modena e Reggio Emilia, Via G. Campi 213/a, 41125 Modena (Italy); Benedetti, Stefania, E-mail: stefania.benedetti@unimore.it; Bona, Alessandro di [CNR, Istituto Nanoscienze, S3, Via G. Campi 213/a, 41125 Modena (Italy); Lollobrigida, Valerio [Dipartimento di Scienze, Università Roma Tre, I-00146 Rome, Italy and Dipartimento di Matematica e Fisica, Università Roma Tre, I-00146 Rome (Italy); Perucchi, Andrea; Di Pietro, Paola [INSTM Udr Trieste-ST and Elettra-Sincrotrone Trieste S.C.p.A., Area Science Park, I-34012 Trieste (Italy); Lupi, Stefano [CNR-IOM and Dipartimento di Fisica, Università di Roma Sapienza, P.le Aldo Moro 2, I-00185 Roma (Italy); Torelli, Piero [Laboratorio TASC, IOM-CNR, S.S. 14 km 163.5, Basovizza, I-34149 Trieste (Italy)

    2015-10-28

    The combination of photoemission spectroscopies, infrared and UV-VIS absorption, and electric measurements has allowed to clarify the mechanisms governing the conductivity and the electronic properties of Al-doped ZnO (AZO) films in a wide doping range. The contribution of defect-related in-gap states to conduction has been excluded in optimally doped films (around 4 at. %). The appearance of gap states at high doping, the disappearance of occupied DOS at Fermi level, and the bands evolution complete the picture of electronic structure in AZO when doped above 4 at. %. In this situation, compensating defects deplete the conduction band and increase the electronic bandgap of the material. Electrical measurements and figure of merit determination confirm the high quality of the films obtained by magnetron sputtering, and thus allow to extend their properties to AZO films in general.

  16. Effects of surface functionalization on the electronic and structural properties of carbon nanotubes: A computational approach

    Science.gov (United States)

    Ribeiro, M. S.; Pascoini, A. L.; Knupp, W. G.; Camps, I.

    2017-12-01

    Carbon nanotubes (CNTs) have important electronic, mechanical and optical properties. These features may be different when comparing a pristine nanotube with other presenting its surface functionalized. These changes can be explored in areas of research and application, such as construction of nanodevices that act as sensors and filters. Following this idea, in the current work, we present the results from a systematic study of CNT's surface functionalized with hydroxyl and carboxyl groups. Using the entropy as selection criterion, we filtered a library of 10k stochastically generated complexes for each functional concentration (5, 10, 15, 20 and 25%). The structurally related parameters (root-mean-square deviation, entropy, and volume/area) have a monotonic relationship with functionalization concentration. Differently, the electronic parameters (frontier molecular orbital energies, electronic gap, molecular hardness, and electrophilicity index) present and oscillatory behavior. For a set of concentrations, the nanotubes present spin polarized properties that can be used in spintronics.

  17. Electron transport properties of indium oxide - indium nitride metal-oxide-semiconductor heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Wang, C.Y.; Hauguth, S.; Polyakov, V.; Schwierz, F.; Cimalla, V.; Kups, T.; Himmerlich, M.; Schaefer, J.A.; Krischok, S.; Ambacher, O. [Institute of Micro- and Nanotechnologies, Technical University Ilmenau, 98684 Ilmenau (Germany); Morales, F.M.; Lozano, J.G.; Gonzalez, D. [Dpto. de Ciencia de los Materiales e Ingenieria Metalurgica y Quimica Inorganica, Universidad de Cadiz, 11510 Cadiz (Spain); Lebedev, V.

    2008-07-01

    The structural, chemical and electron transport properties of In{sub 2}O{sub 3}/InN heterostructures and oxidized InN epilayers are reported. It is shown that the accumulation of electrons at the InN surface can be manipulated by the formation of a thin surface oxide layer. The epitaxial In{sub 2}O{sub 3}/InN heterojunctions show an increase in the electron concentration due to the increasing band banding at the heterointerface. The oxidation of InN results in improved transport properties and in a reduction of the sheet carrier concentration of the InN epilayer very likely caused by a passivation of surface donors. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. Impact of preharvest and postharvest alginate treatments enriched with vanillin on postharvest decay, biochemical properties, quality and sensory attributes of table grapes.

    Science.gov (United States)

    Konuk Takma, Dilara; Korel, Figen

    2017-04-15

    Alginate solution enriched with vanillin as a bioactive compound was investigated for improving preharvest and postharvest quality and safety of table grapes. Alginate treatments with or without vanillin as preharvest spray and postharvest coating were implemented on table grapes of Alphonse Lavalleé and Razaki cultivars. Fungal decay, biochemical properties, quality and sensory attributes were evaluated at day of preharvest treatment, at harvesting and during 35days of storage at 4±2°C. Alginate treatments with or without vanillin were effective in preventing weight and firmness losses. Total soluble solids, titratable acidity, and color of grapes coated with alginate coatings with or without vanillin showed minor changes compared to control grapes. Alginate coating incorporating vanillin provided significant reduction (1.73log CFU/g) in yeast-mold growth. Moreover, the coatings maintained greater total phenolic content and antioxidant activity compared to others during postharvest storage. In terms of sensory attributes, appearance was ranked as the highest for alginate coating without vanillin due to glossiness of alginate. Copyright © 2016 Elsevier Ltd. All rights reserved.

  19. Molecular and biochemical properties of two P1B2-ATPases, CsHMA3 and CsHMA4, from cucumber.

    Science.gov (United States)

    Migocka, Magdalena; Papierniak, Anna; Maciaszczyk-Dziubinska, Ewa; Posyniak, Ewelina; Kosieradzka, Anna

    2015-06-01

    P1B-ATPases (heavy metal ATPases, HMAs) constitute a multigenic subfamily of P-ATPases involved in the transport of monovalent and divalent heavy metals in plant cells. Here, we present the organization of genes encoding the HMA family in the cucumber genome and report the function and biochemical properties of two cucumber proteins homologous to the HMA2-4-like plant HMAs. Eight genes encoding putative P1B -ATPases were identified in the cucumber genome. Among them, CsHMA3 was predominantly expressed in roots and up-regulated by Pb, Zn and Cd excess, whereas the CsHMA4 transcript was most abundant in roots and flowers of cucumber plants, and elevated under Pb and Zn excess. Expression of CsHMA3 in Saccharomyces cerevisiae enhanced yeast tolerance to Cd and Pb, whereas CsHMA4 conferred increased resistance of yeast cells to Cd and Zn. Immunostaining with specific antibodies raised against cucumber proteins revealed tonoplast localization of CsHMA3 and plasma membrane localization of CsHMA4 in cucumber root cells. Kinetic studies of CsHMA3 and CsHMA4 in yeast membranes indicated differing heavy metal cation affinities of these two proteins. Altogether, the results suggest an important role of CsHMA3 and CsHMA4 in Cd and Pb detoxification and Zn homeostasis in cucumber cells. © 2014 John Wiley & Sons Ltd.

  20. The effects of hibernation on the contractile and biochemical properties of skeletal muscles in the thirteen-lined ground squirrel, Ictidomys tridecemlineatus.

    Science.gov (United States)

    James, Rob S; Staples, James F; Brown, Jason C L; Tessier, Shannon N; Storey, Kenneth B

    2013-07-15

    Hibernation is a crucial strategy of winter survival used by many mammals. During hibernation, thirteen-lined ground squirrels, Ictidomys tridecemlineatus, cycle through a series of torpor bouts, each lasting more than a week, during which the animals are largely immobile. Previous hibernation studies have demonstrated that such natural models of skeletal muscle disuse cause limited or no change in either skeletal muscle size or contractile performance. However, work loop analysis of skeletal muscle, which provides a realistic assessment of in vivo power output, has not previously been undertaken in mammals that undergo prolonged torpor during hibernation. In the present study, our aim was to assess the effects of 3 months of hibernation on contractile performance (using the work loop technique) and several biochemical properties that may affect performance. There was no significant difference in soleus muscle power output-cycle frequency curves between winter (torpid) and summer (active) animals. Total antioxidant capacity of gastrocnemius muscle was 156% higher in torpid than in summer animals, suggesting one potential mechanism for maintenance of acute muscle performance. Soleus muscle fatigue resistance was significantly lower in torpid than in summer animals. Gastrocnemius muscle glycogen content was unchanged. However, state 3 and state 4 mitochondrial respiration rates were significantly suppressed, by 59% and 44%, respectively, in mixed hindlimb skeletal muscle from torpid animals compared with summer controls. These findings in hindlimb skeletal muscles suggest that, although maximal contractile power output is maintained in torpor, there is both suppression of ATP production capacity and reduced fatigue resistance.