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Sample records for unique structural properties

  1. Understanding the Unique Electronic Properties of Nano Structures Using Photoemission Theory.

    Science.gov (United States)

    Kwon, Soonnam; Choi, Won Kook

    2015-12-04

    Newly emerging experimental techniques such as nano-ARPES are expected to provide an opportunity to measure the electronic properties of nano-materials directly. However, the interpretation of the spectra is not simple because it must consider quantum mechanical effects related to the measurement process itself. Here, we demonstrate a novel approach that can overcome this problem by using an adequate simulation to corroborate the experimental results. Ab initio calculation on arbitrarily-shaped or chemically ornamented nano-structures is elaborately correlated to photoemission theory. This correlation can be directly exploited to interpret the experimental results. To test this method, a direct comparison was made between the calculation results and experimental results on highly-oriented pyrolytic graphite (HOPG). As a general extension, the unique electronic structures of nano-sized graphene oxide and features from the experimental result of black phosphorous (BP) are disclosed for the first time as supportive evidence of the usefulness of this method. This work pioneers an approach to intuitive and practical understanding of the electronic properties of nano-materials.

  2. Exploiting Unique Structural and Functional Properties of Malarial Glycolytic Enzymes for Antimalarial Drug Development

    Directory of Open Access Journals (Sweden)

    Asrar Alam

    2014-01-01

    Full Text Available Metabolic enzymes have been known to carry out a variety of functions besides their normal housekeeping roles known as “moonlighting functions.” These functionalities arise from structural changes induced by posttranslational modifications and/or binding of interacting proteins. Glycolysis is the sole source of energy generation for malaria parasite Plasmodium falciparum, hence a potential pathway for therapeutic intervention. Crystal structures of several P. falciparum glycolytic enzymes have been solved, revealing that they exhibit unique structural differences from the respective host enzymes, which could be exploited for their selective targeting. In addition, these enzymes carry out many parasite-specific functions, which could be of potential interest to control parasite development and transmission. This review focuses on the moonlighting functions of P. falciparum glycolytic enzymes and unique structural differences and functional features of the parasite enzymes, which could be exploited for therapeutic and transmission blocking interventions against malaria.

  3. Exploiting Unique Structural and Functional Properties of Malarial Glycolytic Enzymes for Antimalarial Drug Development

    Science.gov (United States)

    Neyaz, Md. Kausar; Ikramul Hasan, Syed

    2014-01-01

    Metabolic enzymes have been known to carry out a variety of functions besides their normal housekeeping roles known as “moonlighting functions.” These functionalities arise from structural changes induced by posttranslational modifications and/or binding of interacting proteins. Glycolysis is the sole source of energy generation for malaria parasite Plasmodium falciparum, hence a potential pathway for therapeutic intervention. Crystal structures of several P. falciparum glycolytic enzymes have been solved, revealing that they exhibit unique structural differences from the respective host enzymes, which could be exploited for their selective targeting. In addition, these enzymes carry out many parasite-specific functions, which could be of potential interest to control parasite development and transmission. This review focuses on the moonlighting functions of P. falciparum glycolytic enzymes and unique structural differences and functional features of the parasite enzymes, which could be exploited for therapeutic and transmission blocking interventions against malaria. PMID:25580350

  4. Unique Reversible Crystal-to-Crystal Phase Transition – Structural and Functional Properties of Fused Ladder Thienoarenes

    KAUST Repository

    Abe, Yuichiro

    2017-08-15

    Donor-acceptor type molecules based on fused ladder thienoarenes, indacenodithiophene (IDT) and dithienocyclopenta-thienothiophene (DTCTT), coupled with benzothiadiazole, are prepared and their solid-state structures are investigated. They display a rich variety of solid phases ranging from amorphous glass states to crystalline states, upon changes in the central aromatic core and side group structures. Most notably, the DTCTT-based derivatives showed reversible crystal-to-crystal phase transitions in heating and cooling cycles. Unlike what has been seen in π−conjugated molecules variable temperature XRD revealed that structural change occurs continuously during the transition. A columnar self-assembled structure with slip-stacked π−π interaction is proposed to be involved in the solid-state. This research provides the evidence of unique structural behavior of the DTCTT-based molecules through the detailed structural analysis. This unique structural transition paves the way for these materials to have self-healing of crystal defects, leading to improved optoelectronic properties.

  5. Crystal structure of an invertebrate cytolysin pore reveals unique properties and mechanism of assembly

    Science.gov (United States)

    Podobnik, Marjetka; Savory, Peter; Rojko, Nejc; Kisovec, Matic; Wood, Neil; Hambley, Richard; Pugh, Jonathan; Wallace, E. Jayne; McNeill, Luke; Bruce, Mark; Liko, Idlir; Allison, Timothy M.; Mehmood, Shahid; Yilmaz, Neval; Kobayashi, Toshihide; Gilbert, Robert J. C.; Robinson, Carol V.; Jayasinghe, Lakmal; Anderluh, Gregor

    2016-05-01

    The invertebrate cytolysin lysenin is a member of the aerolysin family of pore-forming toxins that includes many representatives from pathogenic bacteria. Here we report the crystal structure of the lysenin pore and provide insights into its assembly mechanism. The lysenin pore is assembled from nine monomers via dramatic reorganization of almost half of the monomeric subunit structure leading to a β-barrel pore ~10 nm long and 1.6-2.5 nm wide. The lysenin pore is devoid of additional luminal compartments as commonly found in other toxin pores. Mutagenic analysis and atomic force microscopy imaging, together with these structural insights, suggest a mechanism for pore assembly for lysenin. These insights are relevant to the understanding of pore formation by other aerolysin-like pore-forming toxins, which often represent crucial virulence factors in bacteria.

  6. Uniqueness property for quasiharmonic functions

    Directory of Open Access Journals (Sweden)

    Sevdiyor A. Imomkulov

    2014-10-01

    Full Text Available In this paper we consider a class of continuous functions, called quasiaharmonic functions, admitting best approximations by harmonic polynomials. In this class we prove a uniqueness theorem by analogy with the analytic functions.

  7. Unique Gene-Silencing and Structural Properties of 2;#8242;-Fluoro-Modified siRNAs

    Energy Technology Data Exchange (ETDEWEB)

    Manoharan, Muthiah; Akinc, Akin; Pandey, Rajendra K.; Qin, June; Hadwiger, Philipp; John, Matthias; Mills, Kathy; Charisse, Klaus; Maier, Martin A.; Nechev, Lubomir; Greene, Emily M.; Pallan, Pradeep S.; Rozners, Eriks; Rajeev, Kallanthottathil G.; Egli, Martin (Binghamton); (Alnylam Pharm.); (Vanderbilt)

    2015-10-15

    With little or no negative impact on the activity of small interfering RNAs (siRNAs), regardless of the number of modifications or the positions within the strand, the 2'-deoxy-2'-fluoro (2'-F) modification is unique. Furthermore, the 2'-F-modified siRNA (see crystal structure) was thermodynamically more stable and more nuclease-resistant than the parent siRNA, and produced no immunostimulatory response.

  8. Crystal structures and inhibitor binding properties of plant class V chitinases: the cycad enzyme exhibits unique structural and functional features.

    Science.gov (United States)

    Umemoto, Naoyuki; Kanda, Yuka; Ohnuma, Takayuki; Osawa, Takuo; Numata, Tomoyuki; Sakuda, Shohei; Taira, Toki; Fukamizo, Tamo

    2015-04-01

    A class V (glycoside hydrolase family 18) chitinase from the cycad Cycas revoluta (CrChiA) is a plant chitinase that has been reported to possess efficient transglycosylation (TG) activity. We solved the crystal structure of CrChiA, and compared it with those of class V chitinases from Nicotiana tabacum (NtChiV) and Arabidopsis thaliana (AtChiC), which do not efficiently catalyze the TG reaction. All three chitinases had a similar (α/β)8 barrel fold with an (α + β) insertion domain. In the acceptor binding site (+1, +2 and +3) of CrChiA, the Trp168 side chain was found to stack face-to-face with the +3 sugar. However, this interaction was not found in the identical regions of NtChiV and AtChiC. In the DxDxE motif, which is essential for catalysis, the carboxyl group of the middle Asp (Asp117) was always oriented toward the catalytic acid Glu119 in CrChiA, whereas the corresponding Asp in NtChiV and AtChiC was oriented toward the first Asp. These structural features of CrChiA appear to be responsible for the efficient TG activity. When binding of the inhibitor allosamidin was evaluated using isothermal titration calorimetry, the changes in binding free energy of the three chitinases were found to be similar to each other, i.e. between -9.5 and -9.8 kcal mol(-1) . However, solvation and conformational entropy changes in CrChiA were markedly different from those in NtChiV and AtChiC, but similar to those of chitinase A from Serratia marcescens (SmChiA), which also exhibits significant TG activity. These results provide insight into the molecular mechanism underlying the TG reaction and the molecular evolution from bacterial chitinases to plant class V chitinases.

  9. A New Star-shaped Carbazole Derivative with Polyhedral Oligomeric Silsesquioxane Core: Crystal Structure and Unique Photoluminescence Property.

    Science.gov (United States)

    Xu, Zixuan; Yu, Tianzhi; Zhao, Yuling; Zhang, Hui; Zhao, Guoyun; Li, Jianfeng; Chai, Lanqin

    2016-01-01

    A new inorganic–organic hybrid material based on polyhedral oligomeric silsesquioxane (POSS) capped with carbazolyl substituents, octakis[3-(carbazol-9-yl)propyldimethylsiloxy]-silsesquioxane (POSS-8Cz), was successfully synthesized and characterized. The X-ray crystal structure of POSS-8Cz were described. The photophysical properties of POSS-8Cz were investigated by using UV–vis,photoluminescence spectroscopic analysis. The hybrid material exhibits blue emission in the solution and the solid film.The morphology and thermal stablity properties were measured by X-ray diffraction (XRD) and TG-DTA analysis.

  10. Some unique superconductive Properties of Cuprates

    Science.gov (United States)

    Müller, K. A.

    2013-04-01

    Copper oxides are the only materials that show transition temperatures, Tc, above the boiling point of liquid nitrogen, with a maximum Tmc of 162 K under pressure. Their structure is layered, with one to several CuO2 planes, and upon hole doping, their transition temperature follows a dome-shaped curve with a maximum at Tmc. In the underdoped regime, i.e., below Tmc, a pseudogap T* is found, with T* always being larger than Tc, a property unique to the copper oxides [1]. In the superconducting state, Cooper pairs (two holes with antiparallel spins) are formed that exhibit coherence lengths on the order of a lattice distance in the CuO2 plane and one order of magnitude less perpendicular to it. Their macroscopic wave function is parallel to the CuO2 plane near 100% d at their surface, but only 75% d and 25 % s in the bulk, and near 100% s perpendicular to the plane in YBCO. There are two gaps with the same Tc [2]. As function of doping, the oxygen isotope effect is novel and can be quantitatively accounted for by a two-band vibronic theory [3] near Tmc, and underdoped below it till Tc = 0 with by a formula valid for (bi)polarons [4]. These cuprates are intrinsically heterogeneous in a dynamic way. In terms of quasiparticles, Jahn-Teller bipolarons are present at low doping, and aggregate upon cooling [1], so that probably ramified clusters and/or stripes are formed, leading over to a more Fermi-liquid-type behavior at large carrier concentrations above Tmc.

  11. Unique structural properties of 2,4,6-tri-tert-butylanilide: isomerization and switching between separable amide rotamers through the reaction of anilide enolates.

    Science.gov (United States)

    Tsukagoshi, Shiori; Ototake, Nobutaka; Ohnishi, Yusuke; Shimizu, Mayu; Kitagawa, Osamu

    2013-05-17

    Herein, we report a unique structural property of 2,4,6-tri-tert-butylanilide, which can be separated into its amide rotamers at room temperature. Interconversion between the rotamers of anilide enolates occurs readily at room temperature and their reaction with electrophiles gives mixtures of the rotamers in a ratio that depends on the reactivity of the corresponding electrophile. That is, the reaction of the 2,4,6-tri-tert-butylacetanilide enolate with reactive electrophiles, such as allyl bromide or protic acids, gives mixtures of the anilide rotamers in which the E rotamer is the major component, whereas less-reactive electrophiles, such as 1-bromopropane and 2-iodopropane, yield mixtures of the rotamers in which the Z rotamer is the major component. The rotameric ratio of the product is also strongly dependent on the reactivity of the anilide enolate. Switching between the anilide rotamers can be achieved through protonation of a less-reactive enolate by a less-reactive protic acid and thermal isomerization of the anilide.

  12. Unique Structural Properties of the Mg-Al Hydrotalcite Solid Base Catalyst : An In Situ Study using Mg and Al K-edge XAFS during Calcination and Rehydration

    NARCIS (Netherlands)

    Koningsberger, D.C.; Bokhoven, J.A. van; Roelofs, J.C.A.A.; Jong, K.P. de

    2001-01-01

    The changes in the layered structure of Mg-Al hydrotalcite (Mg/Al=2) during heat treatment have been investigated by using in situ XAFS simultaneously at the Mg and Al K-edges. The development of unique in situ instrumentation allowed the coordination environments at both the Mg and Al centers to be

  13. Unique properties of Plasmodium falciparum porphobilinogen deaminase.

    Science.gov (United States)

    Nagaraj, Viswanathan Arun; Arumugam, Rajavel; Gopalakrishnan, Bulusu; Jyothsna, Yeleswarapu Sri; Rangarajan, Pundi N; Padmanaban, Govindarajan

    2008-01-04

    The hybrid pathway for heme biosynthesis in the malarial parasite proposes the involvement of parasite genome-coded enzymes of the pathway localized in different compartments such as apicoplast, mitochondria, and cytosol. However, knowledge on the functionality and localization of many of these enzymes is not available. In this study, we demonstrate that porphobilinogen deaminase encoded by the Plasmodium falciparum genome (PfPBGD) has several unique biochemical properties. Studies carried out with PfPBGD partially purified from parasite membrane fraction, as well as recombinant PfPBGD lacking N-terminal 64 amino acids expressed and purified from Escherichia coli cells (DeltaPfPBGD), indicate that both the proteins are catalytically active. Surprisingly, PfPBGD catalyzes the conversion of porphobilinogen to uroporphyrinogen III (UROGEN III), indicating that it also possesses uroporphyrinogen III synthase (UROS) activity, catalyzing the next step. This obviates the necessity to have a separate gene for UROS that has not been so far annotated in the parasite genome. Interestingly, DeltaPfP-BGD gives rise to UROGEN III even after heat treatment, although UROS from other sources is known to be heat-sensitive. Based on the analysis of active site residues, a DeltaPfPBGDL116K mutant enzyme was created and the specific activity of this recombinant mutant enzyme is 5-fold higher than DeltaPfPBGD. More interestingly, DeltaPfPBGDL116K catalyzes the formation of uroporphyrinogen I (UROGEN I) in addition to UROGEN III, indicating that with increased PBGD activity the UROS activity of PBGD may perhaps become rate-limiting, thus leading to non-enzymatic cyclization of preuroporphyrinogen to UROGEN I. PfPBGD is localized to the apicoplast and is catalytically very inefficient compared with the host red cell enzyme.

  14. Unique microstructure and excellent mechanical properties of ADI

    Directory of Open Access Journals (Sweden)

    Jincheng Liu

    2006-11-01

    Full Text Available Amongst the cast iron family, ADI has a unique microstructure and an excellent, optimised combination of mechanical properties. The main microstructure of ADI is ausferrite, which is a mixture ofextremely fine acicular ferrite and stable, high carbon austenite. There are two types of austenite in ADI:(1 the coarser and more equiaxed blocks of austenite between non-parallel acicular structures, which exist mainly in the last solidified area, and (2 the thin films of ustenite between the individual ferriteplatelets in the acicular structure. It is this unique microstructure, which gives ADI its excellent static and dynamic properties, and good low temperature impact toughness. The effect of microstructure on the mechanical properties is explained in more detail by examining the microstructure at the atomic scale. Considering the nanometer grain sizes, the unique microstructure, the excellent mechanical properties,good castability, (which enables near net shape components to be produced economically and in large volumes, and the fact that it can be 100% recycled, it is not overemphasized to call ADI a high-tech,nanometer and “green” material. ADI still has the potential to be further improved and its production and the number of applications for ADI will continue to grow, driven by the resultant cost savings over alternative materials.

  15. Unique microstructure and excellent mechanical properties of ADI

    Institute of Scientific and Technical Information of China (English)

    Jincheng Liu

    2006-01-01

    Amongst the cast iron family, ADI has a unique microstructure and an excellent, optimised combination of mechanical properties. The main microstructure of ADI is ausferrite, which is a mixture of extremely fine acicular ferrite and stable, high carbon austenite. There are two types of austenite in ADI:(1) the coarser and more equiaxed blocks of austenite between non-parallel acicular structures, which exist mainly in the last solidified area, and (2) the thin films of austenite between the individual ferrite platelets in the acicular structure. It is this unique microstructure, which gives ADI its excellent static and dynamic properties, and good low temperature impact toughness. The effect of microstructure on the mechanical properties is explained in more detail by examining the microstructure at the atomic scale.Considering the nanometer grain sizes the unique microstructure, the excellent mechanical properties,good castability, (which enables near net shape components to be produced economically and in large volumes), and the fact that it can be 100% recycled, it is not overemphasized to call ADI a high-tech,nanometer and "green" material. ADI still has the potential to be further improved and its production and the number of applications for ADI will continue to grow, driven by the resultant cost savings over altemative materials.

  16. Is thermosensing property of RNA thermometers unique?

    Directory of Open Access Journals (Sweden)

    Premal Shah

    Full Text Available A large number of studies have been dedicated to identify the structural and sequence based features of RNA thermometers, mRNAs that regulate their translation initiation rate with temperature. It has been shown that the melting of the ribosome-binding site (RBS plays a prominent role in this thermosensing process. However, little is known as to how widespread this melting phenomenon is as earlier studies on the subject have worked with a small sample of known RNA thermometers. We have developed a novel method of studying the melting of RNAs with temperature by computationally sampling the distribution of the RNA structures at various temperatures using the RNA folding software Vienna. In this study, we compared the thermosensing property of 100 randomly selected mRNAs and three well known thermometers--rpoH, ibpA and agsA sequences from E. coli. We also compared the rpoH sequences from 81 mesophilic proteobacteria. Although both rpoH and ibpA show a higher rate of melting at their RBS compared with the mean of non-thermometers, contrary to our expectations these higher rates are not significant. Surprisingly, we also do not find any significant differences between rpoH thermometers from other gamma-proteobacteria and E. coli non-thermometers.

  17. Structure of the hypothetical protein Ton1535 from Thermococcus onnurineus NA1 reveals unique structural properties by a left-handed helical turn in normal α-solenoid protein.

    Science.gov (United States)

    Jeong, Jae-Hee; Kim, Yi-Seul; Rojvirija, Catleya; Cha, Hyung Jin; Kim, Yeon-Gil; Ha, Sung Chul

    2014-06-01

    The crystal structure of Ton1535, a hypothetical protein from Thermococcus onnurineus NA1, was determined at 2.3 Å resolution. With two antiparallel α-helices in a helix-turn-helix motif as a repeating unit, Ton1535 consists of right-handed coiled N- and C-terminal regions that are stacked together using helix bundles containing a left-handed helical turn. One left-handed helical turn in the right-handed coiled structure produces two unique structural properties. One is the presence of separated concave grooves rather than one continuous concave groove, and the other is the contribution of α-helices on the convex surfaces of the N-terminal region to the extended surface of the concave groove of the C-terminal region and vice versa.

  18. Unique properties of humic substances from sapropel

    Science.gov (United States)

    Rumyantsev, V. A.; Mityukov, A. S.; Kryukov, L. N.; Yaroshevich, G. S.

    2017-04-01

    Sapropel from inland Russian water reservoirs is becoming a popular raw material for medicinal purposes, production of sorbents, organomineral fertilizers, and food supplements. A comparative study of the granulometric and biological properties of humic substances obtained from sapropel in a typical way and using ultrasonic treatment of the relevant reaction masses was performed at the Institute of Limnology of the Russian Academy of Sciences. It is shown that the humic substances of sapropel with an increased content of nanoparticles used as veterinary preparations lead to a significant economic effect without using imported preparations.

  19. Unique properties of C,C'-linked nido-biscarborane tetraanions. Synthesis, structure and bonding of ruthenium monocarbollide via unprecedented cage carbon extrusion.

    Science.gov (United States)

    Zhao, Da; Zhang, Jiji; Lin, Zhenyang; Xie, Zuowei

    2016-08-21

    Four reaction pathways have been found in the reaction of a C,C'-linked nido-biscarborane tetraanionic salt with [Ru(p-cymene)Cl2]2, leading to the isolation and structural characterization of redox, triple cage B-H oxidative addition, cage expansion and cage carbon extrusion products. Among these, the unprecedented cage carbon extrusion results in the formation of a new 6π-electron carboranyl ligand [C2B10H10](2-). The bonding interactions between this ligand and the Ru(ii) center have also been discussed on the basis of DFT calculations.

  20. Generic uniqueness of a structured matrix factorization and applications in blind source separation

    OpenAIRE

    Domanov, Ignat; De Lathauwer, Lieven

    2016-01-01

    Algebraic geometry, although little explored in signal processing, provides tools that are very convenient for investigating generic properties in a wide range of applications. Generic properties are properties that hold "almost everywhere". We present a set of conditions that are sufficient for demonstrating the generic uniqueness of a certain structured matrix factorization. This set of conditions may be used as a checklist for generic uniqueness in different settings. We discuss two partic...

  1. Unique Properties of Heat Generation in Nanoscale Systems

    Institute of Scientific and Technical Information of China (English)

    周利玲

    2011-01-01

    We study tie unique properties of current-induced heat generation Q in nanostructures and its absence in macroscopic bulks. A lead-quantum dot-lead system is taken into consideration and it is found that its unique properties stem from energy quantization of the system and arise only under conditions of low temperature and weak dot-lead coupling. The relation of Q o I (I is the system current) fails in nanosystems, while the Q peaks align with peaks of phonon-assisted current under small bias. As a result, one can expect a large current accompanied by relatively small Q when the elastic current peak does not coincide with the phonon-assisted one, the ideal working condition for a nanostructure.%We study the unique properties of current-induced heat generation Q in nanostructures and its absence in macroscopic bulks.A lead-quantum dot-lead system is taken into consideration and it is found that its unique properties stem from energy quantization of the system and arise only under conditions of low temperature and weak dotlead coupling.The relation of Q o I(I is the system current)fails in nanosystems,while the Q peaks align with peaks of phonon-assisted current under small bias.As a result,one can expect a large current accompanied by relatively small Q when the elastic current peak does not coincide with the phonon-assisted one,the ideal working condition for a nanostructure.

  2. Growth Mechanism of a Unique Hierarchical Vaterite Structure

    Science.gov (United States)

    Ma, Guobin; Xu, Yifei; Wang, Mu

    2013-03-01

    Calcium carbonate is one of the most significant minerals in nature as well as in biogenic sources. Calcium carbonate occurs naturally in three crystalline polymorphs, i.e., calcite, aragonite, and vaterite. Although it has been attracted much research attention to understanding of the formation mechanisms of the material, the properties of the vaterite polymorph is not well known. Here we report synthesis and formation mechanism of a unique hierarchical structure of vaterite. The material is grown by a controlled diffusion method. The structure possesses a core and an outer part. The core is convex lens-like and is formed by vaterite nanocrystals that have small misorientations. The outer part is separated into six garlic clove-like segments. Each segment possesses piles of plate-like vaterite crystals, and the orientations of the plates continuously change from pile to pile. Based on real-time experimental results and the structural analysis, a growth mechanism is presented. Work supported by NSFC (Grant No. 51172104) and MOST of China (Grant No. 2101CB630705)

  3. Lipases at interfaces: unique interfacial properties as globular proteins.

    Science.gov (United States)

    Reis, P; Miller, R; Krägel, J; Leser, M; Fainerman, V B; Watzke, H; Holmberg, K

    2008-06-01

    The adsorption behavior of two globular proteins, lipase from Rhizomucor miehei and beta-lactoglobulin, at inert oil/water and air/water interfaces was studied by the pendant drop technique. The kinetics and adsorption isotherms were interpreted for both proteins in different environments. It was found that the adopted mathematical models well describe the adsorption behavior of the proteins at the studied interfaces. One of the main findings is that unique interfacial properties were observed for lipase as compared to the reference beta-lactoglobulin. A folded drop with a "skinlike" film was formed for the two proteins after aging followed by compression. This behavior is normally associated with protein unfolding and covalent cross-linking at the interface. Despite this, the lipase activity was not suppressed. By highlighting the unique interfacial properties of lipases, we believe that the presented work contributes to a better understanding of lipase interfacial activation and the mechanisms regulating lipolysis. The results indicate that the understanding of the physical properties of lipases can lead to novel approaches to regulate their activity.

  4. Friction Anisotropy: A unique and intrinsic property of decagonal quasicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Mulleregan, Alice; Park, Jeong Young; Salmeron, Miquel; Ogetree, D.F.; Jenks, C.J.; Thiel, P.A.; Brenner, J.; Dubois, J.M.

    2008-06-25

    We show that friction anisotropy is an intrinsic property of the atomic structure of Al-Ni-Co decagonal quasicrystals and not only of clean and well-ordered surfaces that can be prepared in vacuum [J.Y. Park et al., Science (2005)]. Friction anisotropy is manifested both in nanometer size contacts obtained with sharp atomic force microscope (AFM) tips as well as in macroscopic contacts produced in pin-on-disc tribometers. We show that the friction anisotropy, which is not observed when an amorphous oxide film covers the surface, is recovered when the film is removed due to wear. Equally important is the loss of the friction anisotropy when the quasicrystalline order is destroyed due to cumulative wear. These results reveal the intimate connection between the mechanical properties of these materials and their peculiar atomic structure.

  5. Generic Uniqueness of a Structured Matrix Factorization and Applications in Blind Source Separation

    Science.gov (United States)

    Domanov, Ignat; Lathauwer, Lieven De

    2016-06-01

    Algebraic geometry, although little explored in signal processing, provides tools that are very convenient for investigating generic properties in a wide range of applications. Generic properties are properties that hold "almost everywhere". We present a set of conditions that are sufficient for demonstrating the generic uniqueness of a certain structured matrix factorization. This set of conditions may be used as a checklist for generic uniqueness in different settings. We discuss two particular applications in detail. We provide a relaxed generic uniqueness condition for joint matrix diagonalization that is relevant for independent component analysis in the underdetermined case. We present generic uniqueness conditions for a recently proposed class of deterministic blind source separation methods that rely on mild source models. For the interested reader we provide some intuition on how the results are connected to their algebraic geometric roots.

  6. Unique properties of graphene quantum dots and their applications in photonic/electronic devices

    Science.gov (United States)

    Choi, Suk-Ho

    2017-03-01

    In recent years, graphene quantum dots (GQDs) have been recognized as an attractive building block for electronic, photonic, and bio-molecular device applications. This paper reports the current status of studies on the novel properties of GQDs and their hybrids with conventional and low-dimensional materials for device applications. In this review, more emphasis is placed on the structural, electronic, and optical properties of GQDs, and device structures based on the combination of GQDs with various semiconducting/insulating materials such as graphene, silicon dioxide, Si quantum dots, silica nanoparticles, organic materials, and so on. Because of GQDs’ unique properties, their hybrid structures are employed in high-efficiency devices, including photodetectors, solar cells, light-emitting diodes, flash memory, and sensors.

  7. Constructing Black Titania with Unique Nanocage Structure for Solar Desalination.

    Science.gov (United States)

    Zhu, Guilian; Xu, Jijian; Zhao, Wenli; Huang, Fuqiang

    2016-11-23

    Solar desalination driven by solar radiation as heat source is freely available, however, hindered by low efficiency. Herein, we first design and synthesize black titania with a unique nanocage structure simultaneously with light trapping effect to enhance light harvesting, well-crystallized interconnected nanograins to accelerate the heat transfer from titania to water and with opening mesopores (4-10 nm) to facilitate the permeation of water vapor. Furthermore, the coated self-floating black titania nanocages film localizes the temperature increase at the water-air interface rather than uniformly heating the bulk of the water, which ultimately results in a solar-thermal conversion efficiency as high as 70.9% under a simulated solar light with an intensity of 1 kW m(-2) (1 sun). This finding should inspire new black materials with rationally designed structure for superior solar desalination performance.

  8. Boundary Unique Continuation Properties for Elliptic Operators With Singular Potentials

    Institute of Scientific and Technical Information of China (English)

    陶祥兴

    2006-01-01

    @@ 0 Introduction Because of applications to control theory, see Schmit and Weck's work in [1], the following unique continuation question (UCP) was raised in [2-3]: if u is a harmonic function in a connected Lipschitz domainΩ, vanishing continuously on an open subset Г of the boundary ( )Ω and whose normal derivative vanishes on a subset of Г of positive surface measure, does it follows that u is identically zero in Ω? On the other hand, the unique continuation problem has been focusing on second order equations in which the coefficients of the lower-order terms are allowed to be singular, which is suggested by situations of physical interest; see for instance the extensive survey papers [4-6].

  9. Understanding `galaxy groups' as a unique structure in the universe

    Science.gov (United States)

    Paul, S.; John, R. S.; Gupta, P.; Kumar, H.

    2017-10-01

    'Galaxy groups' have hardly been realized as a separate class of objects with specific characteristics in the structural hierarchy. The presumption that the self-similarity of dark matter structures is a valid prescription for the baryonic universe at all scales has rendered smaller structures undetectable by current observational facilities, leading to lesser dedicated studies on them. Some recent reports that indicate a deviation from LX-T scaling in groups compared to clusters have motivated us to study their physical properties in depth. In this article, we report the extensive study on physical properties of groups in comparison to the clusters through cosmological hydrodynamic plus N-body simulations using enzo 2.2 code. As additional physics, radiative cooling, heating due to supernova and star motions, star formation and stellar feedback have been implemented. We have produced a mock sample of 362 objects with mass ranging from 5 × 1012 M⊙ to 2.5 × 1015 M⊙. Strikingly, we have found that objects with mass below ∼8 × 1013 M⊙ do not follow any of the cluster self-similar laws in hydrostatics, not even in thermal and non-thermal energies. Two distinct scaling laws are observed to be followed with breaks at ∼8 × 1013 M⊙ for mass, ∼1 keV for temperature and ∼1 Mpc for radius. This places groups as a distinct entity in the hierarchical structures, well demarcated from clusters. This study reveals that groups are mostly far away from virialization, suggesting the need for formulating new models for deciphering their physical parameters. They are also shown to have high turbulence and more non-thermal energy stored, indicating better visibility in the non-thermal regime.

  10. Uniqueness and asymptotic stability properties of the critical solution ...

    African Journals Online (AJOL)

    This is because the non-instantaneous reaction of the state parameters is addressed. In this research, the Volterra prey/predator model system is modified by ... contraction and continuity properties of the functional on the Banach space are ...

  11. Mild brain ischemia induces unique physiological properties in striatal astrocytes.

    Science.gov (United States)

    Wang, Li-Ping; Cheung, Giselle; Kronenberg, Golo; Gertz, Karen; Ji, Shengbo; Kempermann, Gerd; Endres, Matthias; Kettenmann, Helmut

    2008-07-01

    We studied the properties of GFAP-expressing cells in adult mouse striatum using acute brain slices from transgenic animals expressing EGFP under GFAP promoter. Under physiological conditions, two distinct populations of GFAP-EGFP cells could be identified: (1) brightly fluorescent cells had bushy processes, passive membrane properties, glutamate transporter activity, and high gap junction coupling rate typical for classical astrocytes; (2) weakly fluorescent cells were characterized by thin, clearly distinguishable processes, voltage-gated currents, complex responses to kainate, and low coupling rate reminiscent of an astrocyte subtype recently described in the hippocampus. Mild focal cerebral ischemia confers delayed neuronal cell death and astrogliosis in the striatum. Following middle cerebral artery occlusion and reperfusion, brightly fluorescent cells were the dominant GFAP-EGFP population observed within the ischemic lesion. Interestingly, the majority of these cells expressed voltage-gated channels, showed complex responses to kainate, and a high coupling rate exceeding that of brightly fluorescent control cells. A minority of cells had passive membrane properties and was coupled less compared with passive control cells. We conclude that, in the adult striatum, astrocytes undergo distinct pathophysiological changes after ischemic insults. The dominant population in the ischemic lesion constitutes a novel physiological phenotype unlike any normal astrocyte and generates a large syncytium which might be a neuroprotective response of reactive astrocytes.

  12. Carleman estimates and unique continuation property for the anisotropic differential-operator equations

    Institute of Scientific and Technical Information of China (English)

    Veli B SHAKHMUROV

    2008-01-01

    The unique continuation theorems for the anisotropic partial differential-operator equations with variable coefficients in Banach-valued Lp-spaces are studied. To obtain the uniform maximal regularity and the Carleman type estimates for parameter depended differential-operator equations, the sufficient conditions are founded. By using these facts, the unique continuation properties are established. In the application part, the unique continuation properties and Carleman estimates for finite or infinite systems of quasielliptic partial differential equations are studied.

  13. 4d electron Ruthenate systems: their unique and new magnetic properties

    Science.gov (United States)

    Lee, Seungran; Shin, Yeongjae; Anwar, M. S.; Sugimoto, Yusuke; Lee, Mincheol; Kang, Sungjin; Yonezawa, Shingo; Maeno, Yoshiteru; Noh, Taewon

    The Ruddlesden-Popper series (PR) of Srn+1RunO3n+1 has attract much interest of their unique physical properties. Among them, SrRuO3 (n = ∞) (SRO) is the only ferromagnetic metallic oxide especially in Ru 4d transition metal oxides. Bulk SRO has orthorhombic structure showing the Curie temperature (TC) ~ 160 K. It is well known that RuO6 octahedral distortion plays critical roles in its mangetic properties. In film systems, such RuO6 octahedra can be easily controlled by strain-engineering. In this talk, with high quality SRO films fully strained (-1.7%-1%) using various substrates, we systematically studied their structural changes and associated magnetic properties. Compared to theoretical predictions, the structural changes can be explained, while the magnetic property changes cannot be understood. Surprisingly, when SRO113 is grown on its PR series of Sr2RuO4 (n=1) (SRO214) single crystal, the exact substrate of SRO214 magnetization results in strongly enhanced magnetization (M > 3 μB/Ru, TC ~ 160 K), which has never found SRO113 (001) since the low-spin configuration of SRO113 prevent M never exceed 2 μB/Ru. The mystery of M in SRO113 (especially SRO113/SRO214) will be further discussed.

  14. Building unique surface structure on aramid fibers through a green layer-by-layer self-assembly technique to develop new high performance fibers with greatly improved surface activity, thermal resistance, mechanical properties and UV resistance

    Science.gov (United States)

    Zhou, Lifang; Yuan, Li; Guan, Qingbao; Gu, Aijuan; Liang, Guozheng

    2017-07-01

    Combining green preparation and high performance is becoming the direction of sustainable development of materials. How to simultaneously overcome the two bottlenecks (poor surface activity and UV resistance) of aramid fibers (AFs) while improving thermal and mechanical properties through a green process is still an interesting issue with big challenge. Herein, new AFs (BL-AFs) were prepared by alternately self-assembling SiO2 and MgAlFe layered double hydroxide (LDH) on surfaces of AFs, successively, through a green layer-by-layer (LBL) self-assembly technique without using high temperature and organic solvent. The structures and properties of BL-AFs were systematically studied, which are controllable by adjusting the number of self-assembly cycle. The new fibers with three or more self-assembly cycles have remarkably improved surface activity, thermal resistance, mechanical properties and UV resistance compared with AFs. Typically, with three self-assembly cycles, the initial degradation temperature and char yield of the new fiber (3BL-AF) are as high as 552.9 °C and 81.2%, about 92 °C and 25.2% higher than those of AF, respectively; after 168 h-UV irradiation, the retention of tensile performances of 3BL-AF fiber is as high as 91-95%, about 29-14% higher than that of AF, showing the best overall performances among all modified AFs prepared using a green technique reported so far. The origin behind the attractive performances of BL-AFs is revealed through correlating with structures of original and modified fibers. The excellent comprehensive properties of BL-AFs demonstrate that the green method provided in this study is facile and effective to completely solve the bottlenecks of aramid fibers, and developing higher performance organic fibers.

  15. Unique Structural Features of Influenza Virus H15 Hemagglutinin

    Energy Technology Data Exchange (ETDEWEB)

    Tzarum, Netanel; McBride, Ryan; Nycholat, Corwin M.; Peng, Wenjie; Paulson, James C.; Wilson, Ian A. (Scripps)

    2017-04-12

    Influenza A H15 viruses are members of a subgroup (H7-H10-H15) of group 2 hemagglutinin (HA) subtypes that include H7N9 and H10N8 viruses that were isolated from humans during 2013. The isolation of avian H15 viruses is, however, quite rare and, until recently, geographically restricted to wild shorebirds and waterfowl in Australia. The HAs of H15 viruses contain an insertion in the 150-loop (loop beginning at position 150) of the receptor-binding site common to this subgroup and a unique insertion in the 260-loop compared to any other subtype. Here, we show that the H15 HA has a high preference for avian receptor analogs by glycan array analyses. The H15 HA crystal structure reveals that it is structurally closest to H7N9 HA, but the head domain of the H15 trimer is wider than all other HAs due to a tilt and opening of the HA1 subunits of the head domain. The extended 150-loop of the H15 HA retains the conserved conformation as in H7 and H10 HAs. Furthermore, the elongated 260-loop increases the exposed HA surface and can contribute to antigenic variation in H15 HAs. Since avian-origin H15 HA viruses have been shown to cause enhanced disease in mammalian models, further characterization and immune surveillance of H15 viruses are warranted.

    IMPORTANCEIn the last 2 decades, an apparent increase has been reported for cases of human infection by emerging avian influenza A virus subtypes, including H7N9 and H10N8 viruses isolated during 2013. H15 is the other member of the subgroup of influenza A virus group 2 hemagglutinins (HAs) that also include H7 and H10. H15 viruses have been restricted to Australia, but recent isolation of H15 viruses in western Siberia suggests that they could be spread more globally via the avian flyways that converge and emanate from this region. Here we report on characterization of the three-dimensional structure and receptor specificity of the H15 hemagglutinin, revealing distinct features and specificities that can

  16. Unique Bonding Properties of the Au36(SR)24 Nanocluster with FCC-Like Core.

    Science.gov (United States)

    Chevrier, Daniel M; Chatt, Amares; Zhang, Peng; Zeng, Chenjie; Jin, Rongchao

    2013-10-03

    The recent discovery on the total structure of Au36(SR)24, which was converted from biicosahedral Au38(SR)24, represents a surprising finding of a face-centered cubic (FCC)-like core structure in small gold-thiolate nanoclusters. Prior to this finding, the FCC feature was only expected for larger (nano)crystalline gold. Herein, we report results on the unique bonding properties of Au36(SR)24 that are associated with its FCC-like core structure. Temperature-dependent X-ray absorption spectroscopy (XAS) measurements at the Au L3-edge, in association with ab initio calculations, show that the local structure and electronic behavior of Au36(SR)24 are of more molecule-like nature, whereas its icosahedral counterparts such as Au38(SR)24 and Au25(SR)18 are more metal-like. Moreover, site-specific S K-edge XAS studies indicate that the bridging motif for Au36(SR)24 has different bonding behavior from the staple motif from Au38(SR)24. Our findings highlight the important role of "pseudo"-Au4 units within the FCC-like Au28 core in interpreting the bonding properties of Au36(SR)24 and suggest that FCC-like structure in gold thiolate nanoclusters should be treated differently from its bulk counterpart.

  17. Electrospun superhydrophobic membranes with unique structures for membrane distillation.

    Science.gov (United States)

    Liao, Yuan; Loh, Chun-Heng; Wang, Rong; Fane, Anthony G

    2014-09-24

    With modest temperature demand, low operating pressure, and high solute rejection, membrane distillation (MD) is an attractive option for desalination, waste treatment, and food and pharmaceutical processing. However, large-scale practical applications of MD are still hindered by the absence of effective membranes with high hydrophobicity, high porosity, and adequate mechanical strength, which are important properties for MD permeation fluxes, stable long-term performance, and effective packing in modules without damage. This study describes novel design strategies for highly robust superhydrophobic dual-layer membranes for MD via electrospinning. One of the newly developed membranes comprises a durable and ultrathin 3-dimensional (3D) superhydrophobic skin and porous nanofibrous support whereas another was fabricated by electrospinning 3D superhydrophobic layers on a nonwoven support. These membranes exhibit superhydrophobicity toward distilled water, salty water, oil-in-water emulsion, and beverages, which enables them to be used not only for desalination but also for other processes. The superhydrophobic dual-layer membrane #3S-N with nanofibrous support has a competitive permeation flux of 24.6 ± 1.2 kg m(-2) h(-1) in MD (feed and permeate temperate were set as 333 and 293 K, respectively) due to the higher porosity of the nanofibrous scaffold. Meanwhile, the membranes with the nonwoven support exhibit greater mechanical strength due to this support combined with better long-term performance because of the thicker 3D superhydrophobic layers. The morphology, pore size, porosity, mechanical properties, and liquid enter pressure of water of these superhydrophobic composite membranes with two different structures are reported and compared with commercial polyvinylidene fluoride membranes.

  18. Liquid but Durable: Molecular Dynamics Simulations Explain the Unique Properties of Archaeal-Like Membranes

    Science.gov (United States)

    Chugunov, Anton O.; Volynsky, Pavel E.; Krylov, Nikolay A.; Boldyrev, Ivan A.; Efremov, Roman G.

    2014-12-01

    Archaeal plasma membranes appear to be extremely durable and almost impermeable to water and ions, in contrast to the membranes of Bacteria and Eucaryota. Additionally, they remain liquid within a temperature range of 0-100°C. These are the properties that have most likely determined the evolutionary fate of Archaea, and it may be possible for bionanotechnology to adopt these from nature. In this work, we use molecular dynamics simulations to assess at the atomistic level the structure and dynamics of a series of model archaeal membranes with lipids that have tetraether chemical nature and ``branched'' hydrophobic tails. We conclude that the branched structure defines dense packing and low water permeability of archaeal-like membranes, while at the same time ensuring a liquid-crystalline state, which is vital for living cells. This makes tetraether lipid systems promising in bionanotechnology and material science, namely for design of new and unique membrane nanosystems.

  19. Uranium(VI) coordination polymers with pyromellitate ligand: Unique 1D channel structures and diverse fluorescence

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yingjie, E-mail: yzx@ansto.gov.au [Australian Nuclear Science and Technology Organization, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Bhadbhade, Mohan [Mark Wainwright Analytical Centre, University of New South Wales, Kensington, NSW 2052 (Australia); Karatchevtseva, Inna [Australian Nuclear Science and Technology Organization, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Price, Jason R. [Australian Synchrotron, 800 Blackburn Road, Clayton, VIC 3168 (Australia); Liu, Hao [Centre for Clean Energy Technology, School of Chemistry and Forensic Science, University of Technology Sydney, PO Box 123, Broadway, Sydney, NSW 2007 (Australia); Zhang, Zhaoming; Kong, Linggen [Australian Nuclear Science and Technology Organization, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia); Čejka, Jiří [Department of Mineralogy, National Museum, Václavské náměstí, 68, Prague 1, 115 79-CZ (Czech Republic); Lu, Kim; Lumpkin, Gregory R. [Australian Nuclear Science and Technology Organization, Locked Bag 2001, Kirrawee DC, NSW 2232 (Australia)

    2015-03-15

    Three new coordination polymers of uranium(VI) with pyromellitic acid (H{sub 4}btca) have been synthesized and structurally characterized. (ED)[(UO{sub 2})(btca)]·(DMSO)·3H{sub 2}O (1) (ED=ethylenediammonium; DMSO=dimethylsulfoxide) has a lamellar structure with intercalation of ED and DMSO. (NH{sub 4}){sub 2}[(UO{sub 2}){sub 6}O{sub 2}(OH){sub 6}(btca)]·~6H{sub 2}O (2) has a 3D framework built from 7-fold coordinated uranyl trinuclear units and btca ligands with 1D diamond-shaped channels (~8.5 Å×~8.6 Å). [(UO{sub 2}){sub 2}(H{sub 2}O)(btca)]·4H{sub 2}O (3) has a 3D network constructed by two types of 7-fold coordinated uranium polyhedron. The unique μ{sub 5}-coordination mode of btca in 3 enables the formation of 1D olive-shaped large channels (~4.5 Å×~19 Å). Vibrational modes, thermal stabilities and fluorescence properties have been investigated. - Graphical abstract: Table of content: three new uranium(VI) coordination polymers with pyromellitic acid (H{sub 4}btca) have been synthesized via room temperature and hydrothermal synthesis methods, and structurally characterized. Two to three dimensional (3D) frameworks are revealed. All 3D frameworks have unique 1D large channels. Their vibrational modes, thermal stabilities and photoluminescence properties have been investigated. - Highlights: • Three new coordination polymers of U(VI) with pyromellitic acid (H{sub 4}btca). • Structures from a 2D layer to 3D frameworks with unique 1D channels. • Unusual µ{sub 5}-(η{sub 1}:η{sub 2}:η{sub 1}:η{sub 2:}η{sub 1}) coordination mode of btca ligand. • Vibrational modes, thermal stabilities and luminescent properties reported.

  20. Synthesis, X-Ray crystal structure, photophysical characterization and nonlinear optical properties of the unique manganese complex with picolinate and 1,10 phenantroline: toward the designing of new high NLO response crystal

    Science.gov (United States)

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

    2016-12-01

    The first manganese complex of picolinic acid (also known as 2-pyridinecarboxylic acid) and 1,10 phenantroline has been synthesized, and its structure has been fully characterized by means of X-Ray diffraction method as well as FT-IR, Raman and UV-vis spectroscopies. In order to provide a deep understanding about the relation among the nonlinear optical properties, structural, spectroscopic and electronic behaviors, density functional theory (DFT) calculations have been performed by using hybrid B3LYP level. The intensive interactions between the bonding orbitals of donor O/N atoms and antibonding orbitals of Mn(II) lone pairs confirm the X-Ray diffraction results. Each of the conditions such as small energy gap between HOMO and LUMO, high energy second order perturbation interaction, elongation of conjugated π system and high spin Mn(II) ion induce the first static hyperpolarizability (β) parameter of investigated complex. The β parameter for [Mn(pic)2(phen)]·H2O complex has been found to be approximately 22 times higher than p-nitroaniline.

  1. Structural Perspectives on the Evolutionary Expansion of Unique Protein-Protein Binding Sites.

    Science.gov (United States)

    Goncearenco, Alexander; Shaytan, Alexey K; Shoemaker, Benjamin A; Panchenko, Anna R

    2015-09-15

    Structures of protein complexes provide atomistic insights into protein interactions. Human proteins represent a quarter of all structures in the Protein Data Bank; however, available protein complexes cover less than 10% of the human proteome. Although it is theoretically possible to infer interactions in human proteins based on structures of homologous protein complexes, it is still unclear to what extent protein interactions and binding sites are conserved, and whether protein complexes from remotely related species can be used to infer interactions and binding sites. We considered biological units of protein complexes and clustered protein-protein binding sites into similarity groups based on their structure and sequence, which allowed us to identify unique binding sites. We showed that the growth rate of the number of unique binding sites in the Protein Data Bank was much slower than the growth rate of the number of structural complexes. Next, we investigated the evolutionary roots of unique binding sites and identified the major phyletic branches with the largest expansion in the number of novel binding sites. We found that many binding sites could be traced to the universal common ancestor of all cellular organisms, whereas relatively few binding sites emerged at the major evolutionary branching points. We analyzed the physicochemical properties of unique binding sites and found that the most ancient sites were the largest in size, involved many salt bridges, and were the most compact and least planar. In contrast, binding sites that appeared more recently in the evolution of eukaryotes were characterized by a larger fraction of polar and aromatic residues, and were less compact and more planar, possibly due to their more transient nature and roles in signaling processes.

  2. Unique self-assembly properties of a bridge-shaped protein dimer with quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jianhao; Jiang, Pengju [Changzhou University, School of Pharmaceutical Engineering and Life Science (China); Gao, Liqian; Yu, Yongsheng; Lu, Yao [The Chinese University of Hong Kong, Department of Chemistry (Hong Kong, China) (China); Qiu, Lin; Wang, Cheli [Changzhou University, School of Pharmaceutical Engineering and Life Science (China); Xia, Jiang, E-mail: jiangxia@cuhk.edu.hk [The Chinese University of Hong Kong, Department of Chemistry (Hong Kong, China) (China)

    2013-09-15

    How protein-protein interaction affects protein-nanoparticle self-assembly is the key to the understanding of biomolecular coating of nanoparticle in biological fluids. However, the relationship between protein shape and its interaction with nanoparticles is still under-exploited because of lack of a well-conceived binding system and a method to detect the subtle change in the protein-nanoparticle assemblies. Noticing this unresolved need, we cloned and expressed a His-tagged SpeA protein that adopts a bridge-shaped dimer structure, and utilized a high-resolution capillary electrophoresis method to monitor assembly formation between the protein and quantum dots (QDs, 5 nm in diameter). We observed that the bridge-shaped structure rendered a low SpeA:QD stoichiometry at saturation. Also, close monitoring of imidazole (Im) displacement of surface-bound protein revealed a unique two-step process. High-concentration Im could displace surface-bound SpeA protein and form a transient QD-protein intermediate, through a kinetically controlled displacement process. An affinity-driven equilibrium step then followed, resulting in re-assembling of the QD-protein complex in about 1 h. Through a temporarily formed intermediate, Im causes a rearrangement of His-tagged proteins on the surface. Thus, our work showcases that the synergistic interplay between QD-His-tag interaction and protein-protein interaction can result in unique properties of protein-nanoparticle assembly for the first time.

  3. Carleman estimates and unique continuation property for the anisotropic differential-operator equations

    Institute of Scientific and Technical Information of China (English)

    Veli; B; SHAKHMUROV

    2008-01-01

    The unique continuation theorems for the anisotropic partial differential-operator equations with variable coeffcients in Banach-valued Lp-spaces are studied.To obtain the uniform maximal regularity and the Carleman type estimates for parameter depended differential-operator equations,the suffcient conditions are founded.By using these facts,the unique continuation properties are established.In the application part,the unique continuation properties and Carleman estimates for finite or infinite systems of quasielliptic partial differential equations are studied.

  4. Homodiselenacalix[4]arenes: Molecules with Unique Channelled Crystal Structures.

    Science.gov (United States)

    Thomas, Joice; Dobrzańska, Liliana; Van Meervelt, Luc; Quevedo, Mario Alfredo; Woźniak, Krzysztof; Stachowicz, Marcin; Smet, Mario; Maes, Wouter; Dehaen, Wim

    2016-01-18

    A synthetic route towards homodiselenacalix[4]arene macrocycles is presented, based on the dynamic covalent chemistry of diselenides. The calixarene inner rim is decorated with either alkoxy or tert-butyl ester groups. Single-crystal X-ray analysis of two THF solvates with methoxy and ethoxy substituents reveals the high similarity of their molecular structures and alterations on the supramolecular level. In both crystal structures, solvent channels are present and differ in both shape and capacity. Furthermore, the methoxy-substituted macrocycle undergoes a single-crystal-to-single-crystal transformation during which the molecular structure changes its conformation from 1,3-alternate (loaded with THF/water) to 1,2-alternate (apohost form). Molecular modelling techniques were applied to explore the conformational and energetic behaviour of the macrocycles.

  5. Gelled Complex Fluids: Combining Unique Structures with Mechanical Stability.

    Science.gov (United States)

    Stubenrauch, Cosima; Gießelmann, Frank

    2016-03-01

    Gelled complex fluids are soft materials in which the microstructure of the complex fluid is combined with the mechanical stability of a gel. To obtain a gelled complex fluid one either adds a gelator to a complex fluid or replaces the solvent in a gel by a complex fluid. The most prominent example of a "natural" gelled complex fluid is the cell. There are various strategies by which one can form a gelled complex fluid; one such strategy is orthogonal self-assembly, that is, the independent but simultaneous formation of two coexisting self-assembled structures within one system. The aim of this Review is to describe the structure and potential applications of various man-made gelled complex fluids and to clarify whether or not the respective system is formed by orthogonal self-assembly.

  6. Short Cycle Structure of Graphs on Surfaces (1)-the Uniqueness Theorems

    Institute of Scientific and Technical Information of China (English)

    Han Ren; Mo Deng

    2008-01-01

    In this paper we investigate cycle base structures of a (weighted) graph and show that much information of short cycles is contained in a MCB (minimum cycle base). After setting up a Hall type theorem for base-transformation, we give a sufficient and necessary condition for a cycle base to be a MCB. Further more, we show that the structure of MCB in a (weighted) graph is unique. In the case of nonnegative weight,every pair of MCB have the same number of k-cycles for each integer k>3. The property is also true for those having longest length (although much work has been down in evaluating MCB, little is known for those having longest length).

  7. Design and Preparation of a Unique Segregated Double Network with Excellent Thermal Conductive Property.

    Science.gov (United States)

    Wu, Kai; Lei, Chuxin; Huang, Rui; Yang, Weixing; Chai, Songgang; Geng, Chengzhen; Chen, Feng; Fu, Qiang

    2017-03-01

    It is still a challenge to fabricate polymer-based composites with excellent thermal conductive property because of the well-known difficulties such as insufficient conductive pathways and inefficient filler-filler contact. To address this issue, a synergistic segregated double network by using two fillers with different dimensions has been designed and prepared by taking graphene nanoplates (GNPs) and multiwalled carbon nanotubes (MWCNT) in polystyrene for example. In this structure, GNPs form the segregated network to largely increase the filler-filler contact areas while MWCNT are embedded within the network to improve the network-density. The segregated network and the randomly dispersed hybrid network by using GNPs and MWCNT together were also prepared for comparison. It was found that the thermal conductivity of segregated double network can achieve almost 1.8-fold as high as that of the randomly dispersed hybrid network, and 2.2-fold as that of the segregated network. Meanwhile, much higher synergistic efficiency (f) of 2 can be obtained, even greater than that of other synergistic systems reported previously. The excellent thermal conductive property and higher f are ascribed to the unique effect of segregated double network: (1) extensive GNPs-GNPs contact areas via overlapped interconnections within segregated GNPs network; (2) efficient synergistic effect between MWCNT network and GNPs network based on bridge effect as well as increasing the network-density.

  8. UNIQUE CONTINUATION AND PERSISTENCE PROPERTIES OF SOLUTIONS OF THE 2-COMPONENT DEGASPERIS-PROCESI EQUATIONS

    Institute of Scientific and Technical Information of China (English)

    Fu Ying; Qu Changzheng

    2012-01-01

    In this article,the unique continuation and persistence properties of solutions of the 2-component Degasperis-Procesi equations are discussed.It is shown that strong solutions of the 2-component Degasperis-Procesi equations,initially decaying exponentially together with its spacial derivative,must be identically equal to zero if they also decay exponentially at a later time.

  9. Effects of uniquely processed cowpea and plantain flours on wheat bread properties

    Science.gov (United States)

    The effect of incorporating uniquely processed whole-seed cowpeas or plantain flours at 10 or 20 g/100 g in all-purpose flour on paste viscosity and bread-baking properties in model bread was determined. Flours from plantains processed as follows: unblanched plantains dried at 60 degrees C (PLC), so...

  10. Three dimensional structure of the MqsR:MqsA complex: a novel TA pair comprised of a toxin homologous to RelE and an antitoxin with unique properties.

    Directory of Open Access Journals (Sweden)

    Breann L Brown

    2009-12-01

    Full Text Available One mechanism by which bacteria survive environmental stress is through the formation of bacterial persisters, a sub-population of genetically identical quiescent cells that exhibit multidrug tolerance and are highly enriched in bacterial toxins. Recently, the Escherichia coli gene mqsR (b3022 was identified as the gene most highly upregulated in persisters. Here, we report multiple individual and complex three-dimensional structures of MqsR and its antitoxin MqsA (B3021, which reveal that MqsR:MqsA form a novel toxin:antitoxin (TA pair. MqsR adopts an alpha/beta fold that is homologous with the RelE/YoeB family of bacterial ribonuclease toxins. MqsA is an elongated dimer that neutralizes MqsR toxicity. As expected for a TA pair, MqsA binds its own promoter. Unexpectedly, it also binds the promoters of genes important for E. coli physiology (e.g., mcbR, spy. Unlike canonical antitoxins, MqsA is also structured throughout its entire sequence, binds zinc and coordinates DNA via its C- and not N-terminal domain. These studies reveal that TA systems, especially the antitoxins, are significantly more diverse than previously recognized and provide new insights into the role of toxins in maintaining the persister state.

  11. Dissecting structural basis of the unique substrate selectivity of human enteropeptidase catalytic subunit.

    Science.gov (United States)

    Ostapchenko, Valeriy G; Gasparian, Marine E; Kosinsky, Yurij A; Efremov, Roman G; Dolgikh, Dmitry A; Kirpichnikov, Mikhail P

    2012-01-01

    Enteropeptidase is a key enzyme in the digestion system of higher animals. It initiates enzymatic cascade cleaving trypsinogen activation peptide after a unique sequence DDDDK. Recently, we have found specific activity of human enteropeptidase catalytic subunit (L-HEP) being significantly higher than that of its bovine ortholog (L-BEP). Moreover, we have discovered that L-HEP hydrolyzed several nonspecific peptidic substrates. In this work, we aimed to further characterize species-specific enteropeptidase activities and to reveal their structural basis. First, we compared hydrolysis of peptides and proteins lacking DDDDK sequence by L-HEP and L-BEP. In each case human enzyme was more efficient, with the highest hydrolysis rate observed for substrates with a large hydrophobic residue in P2-position. Computer modeling suggested enzyme exosite residues 96 (Arg in L-HEP, Lys in L-BEP) and 219 (Lys in L-HEP, Gln in L-BEP) to be responsible for these differences in enteropeptidase catalytic activity. Indeed, human-to-bovine mutations Arg96Lys, Lys219Gln shifted catalytic properties of L-HEP toward those of L-BEP. This effect was amplified in case of the double mutation Arg96Lys/Lys219Gln, but still did not cover the full difference in catalytic activities of human and bovine enzymes. To find a missing link, we studied monopeptide benzyl-arginine-β-naphthylamide hydrolysis. L-HEP catalyzed it with an order lower K (m) than L-BEP, suggesting the monopeptide-binding S1 site input into catalytic distinction between two enteropeptidase species. Together, our findings suggest structural basis of the unique catalytic properties of human enteropeptidase and instigate further studies of its tentative physiological and pathological roles.

  12. Existence and Uniqueness of Endemic States for the Age-structured MSEIR Epidemic Model

    Institute of Scientific and Technical Information of China (English)

    Xue-zhi Li; Geni Gupur; Guang-tian Zhu

    2002-01-01

    The existence and uniqueness of positive steady states for the age-structured MSEIR epidemic model with age-dependent transmission coefficient is considered. Threshold results for the existence of endemic states are established; under certain conditions, uniqueness is also shown.

  13. Unique functional properties of somatostatin-expressing GABAergic neurons in mouse barrel cortex.

    NARCIS (Netherlands)

    Gentet, L.J.; Kremer, Y.; Taniguchi, H.; Huang, Z.J.; Staiger, J.F.; Petersen, C.C.H.

    2012-01-01

    Neocortical GABAergic neurons have diverse molecular, structural and electrophysiological features, but the functional correlates of this diversity are largely unknown. We found unique membrane potential dynamics of somatostatin-expressing (SOM) neurons in layer 2/3 of the primary somatosensory

  14. Universal Property of Quantum Gravity implied by Uniqueness Theorem of Bekenstein-Hawking Entropy

    CERN Document Server

    Saida, Hiromi

    2011-01-01

    This paper consists of three steps. In the first, we prove that the Bekenstein-Hawking entropy is the unique expression of black hole entropy. Our proof is constructed in the framework of thermodynamics without any statistical discussion. In the second, intrinsic properties of quantum mechanics are shown, which justify the Boltzmann formula to yield a unique entropy in statistical mechanics. These properties clarify three conditions, one of which is necessary and others are sufficient for the validity of Boltzmann formula. In the third, by combining the above results, we find a reasonable suggestion from the sufficient conditions that the potential of gravitational interaction among microstates of underlying quantum gravity may not diverge to negative infinity (such as Newtonian gravity) but is bounded below at a finite length scale. In addition to that, from the necessary condition, the interaction has to be repulsive within the finite length scale. The length scale should be Planck size. Thus, quantum gravi...

  15. Porous Materials - Structure and Properties

    DEFF Research Database (Denmark)

    Nielsen, Anders

    1997-01-01

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

  16. Exploitation of Unique Properties of Zeolites in the Development of Gas Sensors

    Directory of Open Access Journals (Sweden)

    Prabir K. Dutta

    2012-04-01

    Full Text Available The unique properties of microporous zeolites, including ion-exchange properties, adsorption, molecular sieving, catalysis, conductivity have been exploited in improving the performance of gas sensors. Zeolites have been employed as physical and chemical filters to improve the sensitivity and selectivity of gas sensors. In addition, direct interaction of gas molecules with the extraframework cations in the nanoconfined space of zeolites has been explored as a basis for developing new impedance-type gas/vapor sensors. In this review, we summarize how these properties of zeolites have been used to develop new sensing paradigms. There is a considerable breadth of transduction processes that have been used for zeolite incorporated sensors, including frequency measurements, optical and the entire gamut of electrochemical measurements. It is clear from the published literature that zeolites provide a route to enhance sensor performance, and it is expected that commercial manifestation of some of the approaches discussed here will take place. The future of zeolite-based sensors will continue to exploit its unique properties and use of other microporous frameworks, including metal organic frameworks. Zeolite composites with electronic materials, including metals will lead to new paradigms in sensing. Use of nano-sized zeolite crystals and zeolite membranes will enhance sensor properties and make possible new routes of miniaturized sensors.

  17. Enhanced Tensile Properties of Mg Sheets by a Unique Thermomechanical Processing Method

    Science.gov (United States)

    Bian, Mingzhe; Zeng, Zhuoran; Xu, Shiwei; Tang, Weineng; Davies, Christopher H. J.; Birbilis, Nick; Nie, Jian-feng

    2016-12-01

    A unique thermomechanical processing method combining fast rolling with large thickness reduction and short-time annealing (FR-STA) was developed to produce lower-cost magnesium (Mg) sheets with improved tensile properties. Sheets of Mg-3Al-1Zn-0.3Mn (wt pct) and Mg-1Zn-0.2Nd-0.2Zr (wt pct) were produced by FR incorporating large thickness reduction, exhibiting enhanced strength and improved ductility relative to slow rolling with small thickness reduction after STA.

  18. The Unique Photophysical Properties of the Peridinin-Chlorophyll-a-Protein

    Science.gov (United States)

    Carbonera, Donatella; Valentin, Marilena Di; Spezia, Riccardo; Mezzetti, Alberto

    2014-01-01

    Peridinin-Chlorophyll-a-Proteins (PCPs) are water-soluble light harvesting complexes from dinoflagellates. They have unique light-harvesting and energy transfer properties which have been studied in details in the last 15 years. This review aims to give an overview on all the main aspects of PCPs photophysics, with an emphasis on some aspects which have not been reviewed in details so far, such as vibrational spectroscopy studies, theoretical calculations, and magnetic resonance studies. A paragraph on the present development of PCPs towards technological applications is also included. PMID:24678668

  19. Unique pharmacological property of ISRIB in inhibition of Aβ-induced neuronal cell death

    Directory of Open Access Journals (Sweden)

    Toru Hosoi

    2016-08-01

    Full Text Available A pharmacological approach to ameliorate Alzheimer's disease (AD has not yet been established. In the present study, we investigated the pharmacological characteristics of the recently identified memory-enhancing compound, ISRIB for the amelioration of AD. ISRIB potently attenuated amyloid β-induced neuronal cell death at concentrations of 12.5–25 nM, but did not inhibit amyloid β production in the HEK293T cell line expressing the amyloid precursor protein (APP. These results suggest that ISRIB possesses the unique pharmacological property of attenuating amyloid β-induced neuronal cell death without affecting amyloid β production.

  20. Universal Property of Quantum Gravity implied by Uniqueness Theorem of Bekenstein-Hawking Entropy

    Directory of Open Access Journals (Sweden)

    Hiromi Saida

    2011-09-01

    Full Text Available This paper consists of three parts. In the first part, we prove that the Bekenstein-Hawking entropy is the unique expression of black hole entropy. Our proof is constructed in the framework of thermodynamics without any statistical discussion. In the second part, intrinsic properties of quantum mechanics are shown, which justify the Boltzmann formula to yield a unique entropy in statistical mechanics. These properties clarify three conditions, one of which is necessary and others are sufficient for the validity of Boltzmann formula. In the third part, by combining the above results, we find a reasonable suggestion from the sufficient conditions that the potential of gravitational interaction among microstates of underlying quantum gravity may not diverge to negative infinity (such as Newtonian gravity but is bounded below at a finite length scale. In addition to that, from the necessary condition, the interaction has to be repulsive within the finite length scale. The length scale should be Planck size. Thus, quantum gravity may become repulsive at Planck length. Also, a relation of these suggestions with action integral of gravity at semi-classical level is given. These suggestions about quantum gravity are universal in the sense that they are independent of any existing model of quantum gravity.

  1. Effect of Chemical Structure on Molecular Properties of Hyperbranched Polycarbosilanes

    Institute of Scientific and Technical Information of China (English)

    E.Tarabukina; A.Shpyrkov; A.Amirova; E.Tarasova; N.Shumilkina; A.Filippov; A.Muzafarov

    2007-01-01

    1 Results In spite of the increased interest to the synthesis of hyperbranched polymers,there is a lack of studies of conformational properties of their macromolecules.Structural features of hyperbranched polymers are responsible for new properties that distinguish them from linear compounds and open unique possibilities for their applications.The knowledge of the "structure-properties" relationships is of fundamental value,it also can be helpful when developing new technologies and new materials. The g...

  2. On the Half Shell: An Introduction to Oysters and Their Unique Structures and Function

    Science.gov (United States)

    Frederick, J. Adam; Haines, Sarah; Romano, Christina; Takacs, Jacqueline

    2017-01-01

    The eastern oyster, "Crassostrea virginica," is an ecologically and economically important species in Chesapeake Bay. Oysters are ecologically unique in the Chesapeake Bay because they build a structure known as a bar or reef by attaching to one another over a 45 long period of time. They have been coined the "Ecological Engineers…

  3. On the Half Shell: An Introduction to Oysters and Their Unique Structures and Function

    Science.gov (United States)

    Frederick, J. Adam; Haines, Sarah; Romano, Christina; Takacs, Jacqueline

    2017-01-01

    The eastern oyster, "Crassostrea virginica," is an ecologically and economically important species in Chesapeake Bay. Oysters are ecologically unique in the Chesapeake Bay because they build a structure known as a bar or reef by attaching to one another over a 45 long period of time. They have been coined the "Ecological Engineers…

  4. EXISTENCE AND UNIQUENESS OF ENDEMIC STATES FOR THE AGE-STRUCTURED SEIR EPIDEMIC MODEL

    Institute of Scientific and Technical Information of China (English)

    Xuezhi LI; Jing CHEN

    2006-01-01

    An age-structured SEIR epidemic model of a vertically as well as horizontally transmitted disease is investigated. Threshold results for the existence of endemic states are established for most cases. Under certain conditions, uniqueness is also shown. Threshold used are explicitly computable in term of demographic and epidemiological parameters of the model.

  5. Unique Concept for a Low Cost, Light Weight Space Deployable Antenna Structure

    Science.gov (United States)

    Freeland, Robert E.; Bilyeu, Gayle D.; Veal, Gordon R.

    1993-01-01

    Large space deployable antennas are needed for a variety of applications that include Mobile Communications, Radiometry, Active Microwave Sensing, Very Long Baseline Interferometry and DoD Space Based Radar. These user requirements identify the need for structures up to tens of meters in size for operation from 1 to 90 GHz, based on different aperture configurations. However, the one thing the users have in common is a concept selection criteria for low cost, light weight and highly reliable deployable structures. Fortunately, a unique class of space structures has recently emerged that have tremendous potential for satisfying these criteria. They are referred to as inflatable deployable structures.

  6. Structural and functional properties of designed globins

    Indian Academy of Sciences (India)

    Yasuhiro Isogai; Anna Ishii; Manabu Ishida; Masahiro Mukai; Motonori Ota; Ken Nishikawa; Tetsutaro Iizuka

    2000-06-01

    De novo design of artificial proteins is an essential approach to elucidate the principles of protein architecture and to understand specific functions of natural proteins and also to yield novel molecules for medical and industrial aims. We have designed artificial sequences of 153 amino acids to fit the main-chain framework of the sperm whale myoglobin structure based on the knowledge-based energy functions to evaluate the compatibility between protein tertiary structures and amino acid sequences. The synthesized artificial globins bind a single heme per protein molecule as designed, which show well-defined electrochemical and spectroscopic features characteristic of proteins with a low-spin heme. Redox and ligand binding reactions of the artificial heme proteins were investigated and these heme-related functions were found to vary with their structural uniqueness. Relationships between the structural and functional properties are discussed.

  7. [Structural properties and functional importance of metzincin metalloproteinases].

    Science.gov (United States)

    Balaban, N P; Rudakova, N L; Sharipova, M R

    2013-01-01

    Here wediscuss known properties of metzincin metalloproteinases, their structure, physiological roles in the cell and potential medical uses. We also present results describing a novel extracellular metzincin metalloproteinase from Bacillus pumilus with a unique combination of properties typical for both astacins and adamalysins.

  8. Discovery of a Structurally Unique Small Molecule that Inhibits Protein Synthesis

    Science.gov (United States)

    Thakral, Durga; Tae, Hyun Seop

    2017-01-01

    Identifying and characterizing natural products and synthetic small molecules that inhibit biochemical processes such as ribosomal translation can lead to novel sources of molecular probes and therapeutics. The search for new antibiotics has been invigorated by the increasing burden of drug-resistant bacteria and has identified many clinically essential prokaryote-specific ribosome inhibitors. However, the current cohort of antibiotics is limited with regards to bacterial resistance mechanisms because of structural similarity within classes. From a high-throughput screen for translation inhibitors, we discovered a new compound, T6102, which inhibits bacterial protein synthesis in vitro, inhibits bacterial growth of Bacillus subtilis in vivo, and has a chemical structure that appears to be unique among known classes of translation-inhibiting antibiotics. T6102’s unique structure compared to current clinically-utilized antibiotics makes it an exciting new candidate for the development of next-generation antibiotics.

  9. Unique pharmacological property of ISRIB in inhibition of Aβ-induced neuronal cell death.

    Science.gov (United States)

    Hosoi, Toru; Kakimoto, Mai; Tanaka, Keigo; Nomura, Jun; Ozawa, Koichiro

    2016-08-01

    A pharmacological approach to ameliorate Alzheimer's disease (AD) has not yet been established. In the present study, we investigated the pharmacological characteristics of the recently identified memory-enhancing compound, ISRIB for the amelioration of AD. ISRIB potently attenuated amyloid β-induced neuronal cell death at concentrations of 12.5-25 nM, but did not inhibit amyloid β production in the HEK293T cell line expressing the amyloid precursor protein (APP). These results suggest that ISRIB possesses the unique pharmacological property of attenuating amyloid β-induced neuronal cell death without affecting amyloid β production. Copyright © 2016 The Authors. Production and hosting by Elsevier B.V. All rights reserved.

  10. Global and uniqueness properties of stationary and static spacetimes with outer trapped surfaces

    CERN Document Server

    Mars, Marc

    2012-01-01

    Global properties of maximal future Cauchy developments of stationary, m-dimensional asymptotically flat initial data with an outer trapped boundary are analyzed. We prove that, whenever the matter model is well posed and satisfies the null energy condition, the future Cauchy development of the data is a black hole spacetime. More specifically, we show that the future Killing development of the exterior of a sufficiently large sphere in the initial data set can be isometrically embedded in the maximal Cauchy development of the data. In the static setting we prove, by working directly on the initial data set, that all Killing prehorizons are embedded whenever the initial data set has an outer trapped boundary and satisfies the null energy condition. By combining both results we prove a uniqueness theorem for static initial data sets with outer trapped boundary.

  11. Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers

    Science.gov (United States)

    Zberecki, K.; Wierzbicki, M.; Swirkowicz, R.; Barnaś, J.

    2017-02-01

    We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects). Such nanoribbons are shown to have thermoelectric properties described by large thermoelectric efficiency, which makes these materials promising from the application point of view.

  12. Discovery of lansoprazole and its unique pharmacological properties independent from anti-secretory activity.

    Science.gov (United States)

    Satoh, Hiroshi

    2013-01-01

    The proton pump inhibitors (PPIs) lansoprazole (LPZ) and omeprazole (OPZ) have been widely used for more than 20 years in the treatment of acid-related diseases such as gastro-duodenal ulcers and reflux esophagitis. Both LPZ and OPZ are derivatives of 2-[(2- pyridylmethyl)sulfinyl]-1H-benzimidazole, but LPZ has a trifluoroethoxy group in the molecule which seems to provide unique pharmacological properties in addition to its anti-secretory effect. For example, the anti-secretory effect of LPZ in rats was roughly 2 times greater than that of OPZ but the anti-ulcer effects were more than 10 times stronger than those of OPZ in rat models of reflux esophagitis, indomethacin-induced gastric antral ulcers and mepirizole-induced duodenal ulcers. It has also been reported that LPZ has acid-independent protective effects on the gastrointestinal mucosa, anti-inflammatory effects, and anti-bacterial effects on Helicobacter pylori. In contrast, recent advances in endoscopy have revealed that non-steroidal anti-inflammatory drugs (NSAIDs) often cause ulcers not only in the stomach and duodenum, but also in the small intestine in humans. Anti-secretory drugs such as PPIs and histamine H(2)-receptor antagonists (H(2)-RAs) are commonly used for the treatment of upper gastrointestinal mucosal lesions induced by NSAIDs. However, the effects of these drugs on NSAID-induced small intestinal lesions are still not fully understood. In this article, both a brief history of the discovery of LPZ and the unique pharmacological properties of LPZ independent from its anti-secretory action are reviewed, and the effects of PPIs and H(2)-RAs on NSAID-induced small intestinal lesions are discussed.

  13. Crystal structure of Mox-1, a unique plasmid-mediated class C β-lactamase with hydrolytic activity towards moxalactam.

    Science.gov (United States)

    Oguri, Takuma; Furuyama, Takamitsu; Okuno, Takashi; Ishii, Yoshikazu; Tateda, Kazuhiro; Bonomo, Robert A; Shimizu-Ibuka, Akiko

    2014-07-01

    Mox-1 is a unique plasmid-mediated class C β-lactamase that hydrolyzes penicillins, cephalothin, and the expanded-spectrum cephalosporins cefepime and moxalactam. In order to understand the unique substrate profile of this enzyme, we determined the X-ray crystallographic structure of Mox-1 β-lactamase at a 1.5-Å resolution. The overall structure of Mox-1 β-lactamase resembles that of other AmpC enzymes, with some notable exceptions. First, comparison with other enzymes whose structures have been solved reveals significant differences in the composition of amino acids that make up the hydrogen-bonding network and the position of structural elements in the substrate-binding cavity. Second, the main-chain electron density is not observed in two regions, one containing amino acid residues 214 to 216 positioned in the Ω loop and the other in the N terminus of the B3 β-strand corresponding to amino acid residues 303 to 306. The last two observations suggest that there is significant structural flexibility of these regions, a property which may impact the recognition and binding of substrates in Mox-1. These important differences allow us to propose that the binding of moxalactam in Mox-1 is facilitated by the avoidance of steric clashes, indicating that a substrate-induced conformational change underlies the basis of the hydrolytic profile of Mox-1 β-lactamase.

  14. Electronic properties of [core+exo]-type gold clusters: factors affecting the unique optical transitions.

    Science.gov (United States)

    Shichibu, Yukatsu; Konishi, Katsuaki

    2013-06-03

    Unusual visible absorption properties of [core+exo]-type Au6 (1), Au8 (2), and Au11 (3) clusters were studied from experimental and theoretical aspects, based on previously determined crystal structures. Unlike conventional core-only clusters having no exo gold atoms, these nonspherical clusters all showed an isolated visible absorption band in solution. Density functional theory (DFT) studies on corresponding nonphenyl models (1'-3') revealed that they had similar electronic structures with discrete highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) bands. The theoretical spectra generated by time-dependent DFT (TD-DFT) calculations agreed well with the experimentally measured properties of 1-3, allowing assignment of the characteristic visible bands to HOMO-LUMO transitions. The calculated HOMO-LUMO transition energies increased in the order Au11 exo gold atom, with the HOMO → LUMO transition occurring in the core → exo direction. The HOMO/LUMO distribution patterns of 1' and 3' were similar to each other but were markedly different from that of 2', which has longer core-to-exo distances. These findings showed that not only nuclearity (size) but also geometric structures have profound effects on electronic properties and optical transitions of the [core+exo]-type clusters.

  15. Unique membrane properties and enhanced signal processing in human neocortical neurons

    Science.gov (United States)

    Eyal, Guy; Verhoog, Matthijs B; Testa-Silva, Guilherme; Deitcher, Yair; Lodder, Johannes C; Benavides-Piccione, Ruth; Morales, Juan; DeFelipe, Javier; de Kock, Christiaan PJ; Mansvelder, Huibert D; Segev, Idan

    2016-01-01

    The advanced cognitive capabilities of the human brain are often attributed to our recently evolved neocortex. However, it is not known whether the basic building blocks of the human neocortex, the pyramidal neurons, possess unique biophysical properties that might impact on cortical computations. Here we show that layer 2/3 pyramidal neurons from human temporal cortex (HL2/3 PCs) have a specific membrane capacitance (Cm) of ~0.5 µF/cm2, half of the commonly accepted 'universal' value (~1 µF/cm2) for biological membranes. This finding was predicted by fitting in vitro voltage transients to theoretical transients then validated by direct measurement of Cm in nucleated patch experiments. Models of 3D reconstructed HL2/3 PCs demonstrated that such low Cm value significantly enhances both synaptic charge-transfer from dendrites to soma and spike propagation along the axon. This is the first demonstration that human cortical neurons have distinctive membrane properties, suggesting important implications for signal processing in human neocortex. DOI: http://dx.doi.org/10.7554/eLife.16553.001 PMID:27710767

  16. Mouse Low-Grade Gliomas Contain Cancer Stem Cells with Unique Molecular and Functional Properties

    Directory of Open Access Journals (Sweden)

    Yi-Hsien Chen

    2015-03-01

    Full Text Available The availability of adult malignant glioma stem cells (GSCs has provided unprecedented opportunities to identify the mechanisms underlying treatment resistance. Unfortunately, there is a lack of comparable reagents for the study of pediatric low-grade glioma (LGG. Leveraging a neurofibromatosis 1 (Nf1 genetically engineered mouse LGG model, we report the isolation of CD133+ multi-potent low-grade glioma stem cells (LG-GSCs, which generate glioma-like lesions histologically similar to the parent tumor following injection into immunocompetent hosts. In addition, we demonstrate that these LG-GSCs harbor selective resistance to currently employed conventional and biologically targeted anti-cancer agents, which reflect the acquisition of new targetable signaling pathway abnormalities. Using transcriptomic analysis to identify additional molecular properties, we discovered that mouse and human LG-GSCs harbor high levels of Abcg1 expression critical for protecting against ER-stress-induced mouse LG-GSC apoptosis. Collectively, these findings establish that LGG cancer stem cells have unique molecular and functional properties relevant to brain cancer treatment.

  17. Curcumolide, a unique sesquiterpenoid with anti-inflammatory properties from Curcuma wenyujin.

    Science.gov (United States)

    Dong, Jianyong; Shao, Weiwei; Yan, Pengcheng; Cai, Xiaoqing; Fang, Lianglian; Zhao, Xiaowei; Lin, Weiwei; Cai, Yuan

    2015-01-15

    Curcumolide, a novel sesquiterpenoid with a unique 5/6/5 tricyclic skeleton, was isolated from Curcuma wenyujin. The structure and absolute configuration were elucidated by extensive NMR, ECD data analysis, and a single-crystal X-ray study. This molecule exhibited significant anti-inflammatory effects in LPS-induced RAW 264.7 macrophages. It suppressed LPS-induced NF-κB activation, including the nuclear translocation and DNA binding activity of NF-κB, and decreased tumor necrosis factor-α (TNF-α), interleukin-6 (IL-6), interleukin-1β (IL-1β), nitric oxide (NO) and reactive oxygen species (ROS) production. Therefore, Curcumolide may have therapeutic potential for treating inflammatory diseases by inhibiting NF-κB activation and pro-inflammatory mediator production. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Non-redundant unique interface structures as templates for modeling protein interactions

    OpenAIRE

    Engin Cukuroglu; Attila Gursoy; Ruth Nussinov; Ozlem Keskin

    2014-01-01

    Non-Redundant Unique Interface Structures as Templates for Modeling Protein Interactions Engin Cukuroglu1, Attila Gursoy1*, Ruth Nussinov2,3, Ozlem Keskin1* 1 Center for Computational Biology and Bioinformatics and College of Engineering, Koc University, Istanbul, Turkey, 2 National Cancer Institute, Cancer and Inflammation Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc., National Cancer Institute, Frederick, Maryland, United States of ...

  19. Rhamnogalacturonan lyase reveals a unique three-domain modular structure for polysaccharide lyase family 4

    DEFF Research Database (Denmark)

    McDonough, Michael A.; Kadirvelraj, Renuka; Harris, Pernille

    2004-01-01

    Rhamnogalacturonan lyase (RG-lyase) specifically recognizes and cleaves alpha-1,4 glycosidic bonds between L-rhamnose and D-galacturonic acids in the backbone of rhamno galacturonan-I, a major component of the plant cell wall polysaccharide, pectin. The three-dimensional structure of RG-lyase fro...... structural homology to non-catalytic domains from other carbohydrate active enzymes.......Rhamnogalacturonan lyase (RG-lyase) specifically recognizes and cleaves alpha-1,4 glycosidic bonds between L-rhamnose and D-galacturonic acids in the backbone of rhamno galacturonan-I, a major component of the plant cell wall polysaccharide, pectin. The three-dimensional structure of RG-lyase from...... Aspergillus aculeatus has been determined to 1.5 Angstrom resolution representing the first known structure from polysaccharide lyase family 4 and of an enzyme with this catalytic specificity. The 508-amino acid polypeptide displays a unique arrangement of three distinct modular domains. Each domain shows...

  20. Process, structure, property and applications of metallic glasses

    Directory of Open Access Journals (Sweden)

    B. Geetha Priyadarshini

    2016-07-01

    Full Text Available Metallic glasses (MGs are gaining immense technological significance due to their unique structure-property relationship with renewed interest in diverse field of applications including biomedical implants, commercial products, machinery parts, and micro-electro-mechanical systems (MEMS. Various processing routes have been adopted to fabricate MGs with short-range ordering which is believed to be the genesis of unique structure. Understanding the structure of these unique materials is a long-standing unsolved mystery. Unlike crystalline counterpart, the outstanding properties of metallic glasses owing to the absence of grain boundaries is reported to exhibit high hardness, excellent strength, high elastic strain, and anti-corrosion properties. The combination of these remarkable properties would significantly contribute to improvement of performance and reliability of these materials when incorporated as bio-implants. The nucleation and growth of metallic glasses is driven by thermodynamics and kinetics in non-equilibrium conditions. This comprehensive review article discusses the various attributes of metallic glasses with an aim to understand the fundamentals of relationship process-structure-property existing in such unique class of material.

  1. Unique structure and optics of the lesser eyes of the box jellyfish Tripedalia cystophora

    DEFF Research Database (Denmark)

    Garm, A; Andersson, F; Nilsson, Dan-E

    2008-01-01

    The visual system of box jellyfish comprises a total of 24 eyes. These are of four types and each probably has a special function. To investigate this hypothesis the morphology and optics of the lesser eyes, the pit and slit eyes, were examined. The pit eyes hold one cell type only and are probably...... mere light meters. The slit eyes, comprising four cell types, are complex and highly asymmetric. They also hold a lens-like structure, but its optical power is minute. Optical modeling suggests spatial resolution, but only in one plane. These unique and intriguing traits support strong peripheral...

  2. Some Structural Properties of SAT

    Institute of Scientific and Technical Information of China (English)

    刘田

    2000-01-01

    The following four conjectures about structural properties of SAT are studied in this paper. (1) SAT ∈ PSPARSE∩NP; (2) SAT ∈ SRTDtt; (3) SAT ∈ PbttAPP; (4) FPSttAT = FPSATlog. It is proved that some pairs of these conjectures imply P = NP, for example, if SAT ∈ PSPARSE∩NP and SAT ∈ PbttAPP, or if SAT ∈ SRTDtt and SAT ∈ PbttAPP, then P = NP. This improves previous results in literature.

  3. Type II skeletal myofibers possess unique properties that potentiate mitochondrial H(2)O(2) generation.

    Science.gov (United States)

    Anderson, Ethan J; Neufer, P Darrell

    2006-03-01

    Mitochondrial dysfunction is implicated in a number of skeletal muscle pathologies, most notably aging-induced atrophy and loss of type II myofibers. Although oxygen-derived free radicals are thought to be a primary cause of mitochondrial dysfunction, the underlying factors governing mitochondrial superoxide production in different skeletal myofiber types is unknown. Using a novel in situ approach to measure H(2)O(2) production (indicator of superoxide formation) in permeabilized rat skeletal muscle fiber bundles, we found that mitochondrial free radical leak (H(2)O(2) produced/O(2) consumed) is two- to threefold higher (P < 0.05) in white (WG, primarily type IIB fibers) than in red (RG, type IIA) gastrocnemius or soleus (type I) myofibers during basal respiration supported by complex I (pyruvate + malate) or complex II (succinate) substrates. In the presence of respiratory inhibitors, maximal rates of superoxide produced at both complex I and complex III are markedly higher in RG and WG than in soleus muscle despite approximately 50% less mitochondrial content in WG myofibers. Duplicate experiments conducted with +/-exogenous superoxide dismutase revealed striking differences in the topology and/or dismutation of superoxide in WG vs. soleus and RG muscle. When normalized for mitochondrial content, overall H(2)O(2) scavenging capacity is lower in RG and WG fibers, whereas glutathione peroxidase activity, which is largely responsible for H(2)O(2) removal in mitochondria, is similar in all three muscle types. These findings suggest that type II myofibers, particularly type IIB, possess unique properties that potentiate mitochondrial superoxide production and/or release, providing a potential mechanism for the heterogeneous development of mitochondrial dysfunction in skeletal muscle.

  4. KCTD Hetero-oligomers Confer Unique Kinetic Properties on Hippocampal GABAB Receptor-Induced K+ Currents.

    Science.gov (United States)

    Fritzius, Thorsten; Turecek, Rostislav; Seddik, Riad; Kobayashi, Hiroyuki; Tiao, Jim; Rem, Pascal D; Metz, Michaela; Kralikova, Michaela; Bouvier, Michel; Gassmann, Martin; Bettler, Bernhard

    2017-02-01

    GABAB receptors are the G-protein coupled receptors for the main inhibitory neurotransmitter in the brain, GABA. GABAB receptors were shown to associate with homo-oligomers of auxiliary KCTD8, KCTD12, KCTD12b, and KCTD16 subunits (named after their T1 K(+)-channel tetramerization domain) that regulate G-protein signaling of the receptor. Here we provide evidence that GABAB receptors also associate with hetero-oligomers of KCTD subunits. Coimmunoprecipitation experiments indicate that two-thirds of the KCTD16 proteins in the hippocampus of adult mice associate with KCTD12. We show that the KCTD proteins hetero-oligomerize through self-interacting T1 and H1 homology domains. Bioluminescence resonance energy transfer measurements in live cells reveal that KCTD12/KCTD16 hetero-oligomers associate with both the receptor and the G-protein. Electrophysiological experiments demonstrate that KCTD12/KCTD16 hetero-oligomers impart unique kinetic properties on G-protein-activated Kir3 currents. During prolonged receptor activation (one min) KCTD12/KCTD16 hetero-oligomers produce moderately desensitizing fast deactivating K(+) currents, whereas KCTD12 and KCTD16 homo-oligomers produce strongly desensitizing fast deactivating currents and nondesensitizing slowly deactivating currents, respectively. During short activation (2 s) KCTD12/KCTD16 hetero-oligomers produce nondesensitizing slowly deactivating currents. Electrophysiological recordings from hippocampal neurons of KCTD knock-out mice are consistent with these findings and indicate that KCTD12/KCTD16 hetero-oligomers increase the duration of slow IPSCs. In summary, our data demonstrate that simultaneous assembly of distinct KCTDs at the receptor increases the molecular and functional repertoire of native GABAB receptors and modulates physiologically induced K(+) current responses in the hippocampus.

  5. Structural insights into the unique inhibitory mechanism of the silkworm protease inhibitor serpin18

    Science.gov (United States)

    Guo, Peng-Chao; Dong, Zhaoming; Zhao, Ping; Zhang, Yan; He, Huawei; Tan, Xiang; Zhang, Weiwei; Xia, Qingyou

    2015-01-01

    Serpins generally serve as inhibitors that utilize a mobile reactive center loop (RCL) as bait to trap protease targets. Here, we present the crystal structure of serpin18 from Bombyx mori at 1.65 Å resolution, which has a very short and stable RCL. Activity analysis showed that the inhibitory target of serpin18 is a cysteine protease rather than a serine protease. Notably, this inhibitiory reaction results from the formation of an intermediate complex, which then follows for the digestion of protease and inhibitor into small fragments. This activity differs from previously reported modes of inhibition for serpins. Our findings have thus provided novel structural insights into the unique inhibitory mechanism of serpin18. Furthermore, one physiological target of serpin18, fibroinase, was identified, which enables us to better define the potential role for serpin18 in regulating fibroinase activity during B. mori development. PMID:26148664

  6. Unique structural modulation of a non-native substrate by cochaperone DnaJ.

    Science.gov (United States)

    Tiwari, Satyam; Kumar, Vignesh; Jayaraj, Gopal Gunanathan; Maiti, Souvik; Mapa, Koyeli

    2013-02-12

    The role of bacterial DnaJ protein as a cochaperone of DnaK is strongly appreciated. Although DnaJ unaccompanied by DnaK can bind unfolded as well as native substrate proteins, its role as an individual chaperone remains elusive. In this study, we demonstrate that DnaJ binds a model non-native substrate with a low nanomolar dissociation constant and, more importantly, modulates the structure of its non-native state. The structural modulation achieved by DnaJ is different compared to that achieved by the DnaK-DnaJ complex. The nature of structural modulation exerted by DnaJ is suggestive of a unique unfolding activity on the non-native substrate by the chaperone. Furthermore, we demonstrate that the zinc binding motif along with the C-terminal substrate binding domain of DnaJ is necessary and sufficient for binding and the subsequent binding-induced structural alterations of the non-native substrate. We hypothesize that this hitherto unknown structural alteration of non-native states by DnaJ might be important for its chaperoning activity by removing kinetic traps of the folding intermediates.

  7. Structure, properties, and MEMS and microelectronic applications of vanadium oxides

    Indian Academy of Sciences (India)

    Robert B Darling; Shiho Iwanaga

    2009-08-01

    Vanadium oxides have for many decades attracted much attention for their rich and unique physical properties which pose intriguing questions as to their fundamental origins as well as offering numerous potential applications for microelectronics, sensors, and microelectromechanical systems (MEMS). This paper reviews the unique structure and properties of the two most common vanadium oxides which have entered into microfabricated devices, VO2 and V25, and some of the past and future device applications which can be realized using these materials. Two emerging new materials, sodium vanadium bronzes and vanadium oxide nanotubes are also discussed for their potential use in new microelectronic devices.

  8. Unique Nanoparticle Optical Properties Confound Fluorescent Based Assays Widely Employed in Their In Vitro Toxicity Screening and Ranking

    Science.gov (United States)

    Nanoparticles (NPs) are novel materials having at least one dimension less than 100 nm and display unique physicochemical properties due to their nanoscale size. An emphasis has been placed on developing high throughput screening (HTS) assays to characterize and rank the toxiciti...

  9. Unique Nanoparticle Properties Confound Fluorescent Based Assays Widely Employed in Their In Vitro Toxicity Testing and Ranking

    Science.gov (United States)

    Nanomaterials are a diverse collection of novel materials that exhibit at least one dimension less than 100 nm and display unique chemical and physical properties due to their nanoscale size. An emphasis has been put on developing high throughput screening (HTS) assays to charac...

  10. Quasicrystals Structure and Physical Properties

    CERN Document Server

    Trebin, Hans-Rainer

    2003-01-01

    A comprehensive and up-to-date review, covering the broad range of this outstanding class of materials among intermetallic alloys. Starting with metallurgy and characterization, the authors continue on to structure and mathematical modeling. They use this basis to move on to dealing with electronic, magnetic, thermal, dynamic and mechanical properties, before finally providing an insight into surfaces and thin films. The authors belong to a research program on quasicrystals, sponsored by the German Research Society and managed by Hans-Rainer Trebin, such that most of the latest results are pre

  11. Structural Basis of Natural Promoter Recognition by a Unique Nuclear Receptor, HNF4[alpha

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Peng; Rha, Geun Bae; Melikishvili, Manana; Wu, Guangteng; Adkins, Brandon C.; Fried, Michael G.; Chi, Young-In (Kentucky)

    2010-11-09

    HNF4{alpha} (hepatocyte nuclear factor 4{alpha}) plays an essential role in the development and function of vertebrate organs, including hepatocytes and pancreatic {beta}-cells by regulating expression of multiple genes involved in organ development, nutrient transport, and diverse metabolic pathways. As such, HNF4{alpha} is a culprit gene product for a monogenic and dominantly inherited form of diabetes, known as maturity onset diabetes of the young (MODY). As a unique member of the nuclear receptor superfamily, HNF4{alpha} recognizes target genes containing two hexanucleotide direct repeat DNA-response elements separated by one base pair (DR1) by exclusively forming a cooperative homodimer. We describe here the 2.0 {angstrom} crystal structure of human HNF4{alpha} DNA binding domain in complex with a high affinity promoter element of another MODY gene, HNF1{alpha}, which reveals the molecular basis of unique target gene selection/recognition, DNA binding cooperativity, and dysfunction caused by diabetes-causing mutations. The predicted effects of MODY mutations have been tested by a set of biochemical and functional studies, which show that, in contrast to other MODY gene products, the subtle disruption of HNF4{alpha} molecular function can cause significant effects in afflicted MODY patients.

  12. Changing nuclear landscape and unique PML structures during early epigenetic transitions of human embryonic stem cells.

    Science.gov (United States)

    Butler, John T; Hall, Lisa L; Smith, Kelly P; Lawrence, Jeanne B

    2009-07-01

    The complex nuclear structure of somatic cells is important to epigenomic regulation, yet little is known about nuclear organization of human embryonic stem cells (hESC). Here we surveyed several nuclear structures in pluripotent and transitioning hESC. Observations of centromeres, telomeres, SC35 speckles, Cajal Bodies, lamin A/C and emerin, nuclear shape and size demonstrate a very different "nuclear landscape" in hESC. This landscape is remodeled during a brief transitional window, concomitant with or just prior to differentiation onset. Notably, hESC initially contain abundant signal for spliceosome assembly factor, SC35, but lack discrete SC35 domains; these form as cells begin to specialize, likely reflecting cell-type specific genomic organization. Concomitantly, nuclear size increases and shape changes as lamin A/C and emerin incorporate into the lamina. During this brief window, hESC exhibit dramatically different PML-defined structures, which in somatic cells are linked to gene regulation and cancer. Unlike the numerous, spherical somatic PML bodies, hES cells often display approximately 1-3 large PML structures of two morphological types: long linear "rods" or elaborate "rosettes", which lack substantial SUMO-1, Daxx, and Sp100. These occur primarily between Day 0-2 of differentiation and become rare thereafter. PML rods may be "taut" between other structures, such as centromeres, but clearly show some relationship with the lamina, where PML often abuts or fills a "gap" in early lamin A/C staining. Findings demonstrate that pluripotent hES cells have a markedly different overall nuclear architecture, remodeling of which is linked to early epigenomic programming and involves formation of unique PML-defined structures.

  13. Experimental study of wind loads on unique buildings and structures in Russia

    Directory of Open Access Journals (Sweden)

    Poddaeva Olga

    2016-01-01

    Full Text Available Design and construction of unique buildings and structures (sports arenas, airport complexes, business centres, etc. from an engineering point of view is a very difficult task as in most cases these facilities have an original architectural form. Therefore, consideration of wind loads is an important part of the design. The paper presents the definition of wind load for two complex of airport. Researches was applied the combined calculation an experimental method. During the experimental study a wind tunnel architectural and construction type NRU MSUCE was used. Numerical simulations were performed using the software package ANSYS. The result of research on each object are integral aerodynamic loads on the object (coefficients Cx, Cy, Cmz and picture of the distribution of aerodynamic pressure coefficient Cp obtained in the numerical simulation. In conclusion, we discuss the possible formation of deposits of snow and recommendations to eliminate them from the roof of researched objects.

  14. Tubuliform silk protein: A protein with unique molecular characteristics and mechanical properties in the spider silk fibroin family

    Science.gov (United States)

    Tian, M.; Lewis, R. V.

    2006-02-01

    Orb-web weavers can produce up to six different types of silk and a glue for various functions. Tubuliform silk is unique among them due to its distinct amino acid composition, specific time of production, and atypical mechanical properties. To study the protein composing this silk, tubuliform gland cDNA libraries were constructed from three orb-weaving spiders Argiope aurantia, Araneus gemmoides, and Nephila clavipes. Amino acid composition comparison between the predicted tubuliform silk protein sequence (TuSp1) and the corresponding gland protein confirms that TuSp1 is the major component in tubuliform gland in three spiders. Sequence analysis suggests that TuSp1 shares no significant similarity with its paralogues, while it has conserved sequence motifs with the most primitive spider, Euagrus chisoseus silk protein. The presence of large side-chain amino acids in TuSp1 sequence is consistent with the frustrated β-sheet crystalline structure of tubuliform silk observed in transmission electron microscopy. Repeat unit comparison within species as well as among three spiders exhibits high sequence conservation. Parsimony analysis based on carboxy terminal sequence shows that Argiope and Araneus are more closely related than either is to Nephila which is consistent with phylogenetic analysis based on morphological evidence.

  15. Existence and uniqueness of endemic states for the age-structured S-I-R epidemic model.

    Science.gov (United States)

    Cha, Y; Iannelli, M; Milner, F A

    1998-06-15

    The existence and uniqueness of positive steady states for the age structured S-I-R epidemic model with intercohort transmission is considered. Threshold results for the existence of endemic states are established for most cases. Uniqueness is shown in each case. Threshold used are explicitly computable in terms of demographic and epidemiological parameters of the model.

  16. Stochastic functional differential equations with infinite delay: Existence and uniqueness of solutions, solution maps, Markov properties, and ergodicity

    Science.gov (United States)

    Wu, Fuke; Yin, George; Mei, Hongwei

    2017-02-01

    This work is devoted to stochastic functional differential equations (SFDEs) with infinite delay. First, existence and uniqueness of the solutions of such equations are examined. Because the solutions of the delay equations are not Markov, a viable alternative for studying further asymptotic properties is to use solution maps or segment processes. By examining solution maps, this work investigates the Markov properties as well as the strong Markov properties. Also obtained are adaptivity and continuity, mean-square boundedness, and convergence of solution maps from different initial data. This paper then examines the ergodicity of underlying processes and establishes existence of the invariant measure for SFDEs with infinite delay under suitable conditions.

  17. In situ structure of trypanosomal ATP synthase dimer reveals a unique arrangement of catalytic subunits

    Science.gov (United States)

    Mühleip, Alexander W.; Dewar, Caroline E.; Schnaufer, Achim; Kühlbrandt, Werner; Davies, Karen M.

    2017-01-01

    We used electron cryotomography and subtomogram averaging to determine the in situ structures of mitochondrial ATP synthase dimers from two organisms belonging to the phylum euglenozoa: Trypanosoma brucei, a lethal human parasite, and Euglena gracilis, a photosynthetic protist. At a resolution of 32.5 Å and 27.5 Å, respectively, the two structures clearly exhibit a noncanonical F1 head, in which the catalytic (αβ)3 assembly forms a triangular pyramid rather than the pseudo-sixfold ring arrangement typical of all other ATP synthases investigated so far. Fitting of known X-ray structures reveals that this unusual geometry results from a phylum-specific cleavage of the α subunit, in which the C-terminal αC fragments are displaced by ∼20 Å and rotated by ∼30° from their expected positions. In this location, the αC fragment is unable to form the conserved catalytic interface that was thought to be essential for ATP synthesis, and cannot convert γ-subunit rotation into the conformational changes implicit in rotary catalysis. The new arrangement of catalytic subunits suggests that the mechanism of ATP generation by rotary ATPases is less strictly conserved than has been generally assumed. The ATP synthases of these organisms present a unique model system for discerning the individual contributions of the α and β subunits to the fundamental process of ATP synthesis. PMID:28096380

  18. Unique genomic structure and distinct mitotic behavior of ring chromosome 21 in two unrelated cases.

    Science.gov (United States)

    Zhang, H Z; Xu, F; Seashore, M; Li, P

    2012-01-01

    A ring chromosome replacing a normal chromosome could involve variable structural rearrangements and mitotic instability. However, most previously reported cases lacked further genomic characterization. High-resolution oligonucleotide array comparative genomic hybridization with single-nucleotide polymorphism typing (aCGH+SNP) was used to study 2 unrelated cases with a ring chromosome 21. Case 1 had severe myopia, hypotonia, joint hypermobility, speech delay, and dysmorphic features. aCGH detected a 1.275-Mb duplication of 21q22.12-q22.13 and a 6.731-Mb distal deletion at 21q22.2. Case 2 showed severe growth and developmental retardations, intractable seizures, and dysmorphic features. aCGH revealed a contiguous pattern of a 3.612- Mb deletion of 21q22.12-q22.2, a 4.568-Mb duplication of 21q22.2-q22.3, and a 2.243-Mb distal deletion at 21q22.3. Mitotic instability was noted in 13, 30, and 76% of in vitro cultured metaphase cells, interphase cells, and leukocyte DNA, respectively. The different phenotypes of these 2 cases are likely associated with the unique genomic structure and distinct mitotic behavior of their ring chromosome 21. These 2 cases represent a subtype of ring chromosome 21 probably involving somatic dicentric ring breakage and reunion. A cytogenomic approach is proposed for characterizing the genomic structure and mitotic instability of ring chromosome abnormalities.

  19. The JFFMA assessment of flavoring substances structurally related to menthol and uniquely used in Japan.

    Science.gov (United States)

    Mirokuji, Yoshiharu; Abe, Hajime; Okamura, Hiroyuki; Saito, Kenji; Sekiya, Fumiko; Hayashi, Shim-mo; Maruyama, Shinpei; Ono, Atsushi; Nakajima, Madoka; Degawa, Masakuni; Ozawa, Shogo; Shibutani, Makoto; Maitani, Tamio

    2014-02-01

    Using the procedure devised by the Joint FAO/WHO Expert Committee on Food Additives (JECFA), we performed safety evaluations on four flavoring substances structurally related to menthol (L-menthyl 2-methylbutyrate, DL-menthyl octanoate, DL-menthyl palmitate, and DL-menthyl stearate) uniquely used in Japan. While no genotoxicity study data were available in the literature, all four substances had no chemical structural alerts predictive of genotoxicity. Moreover, they all four are esters consisting of menthol and simple carboxylic acids that were assumed to be immediately hydrolyzed after ingestion and metabolized into innocuous substances for excretion. As menthol and carboxylic acids have no known genotoxicity, it was judged that the JECFA procedure could be applied to these four substances. According to Cramer's classification, these substances were categorized as class I based on their chemical structures. The estimated daily intakes for all four substances were within the range of 1.54-4.71 μg/person/day and 60-1250 μg/person/day, using the methods of Maximized Survey-Derived Intake and Single Portion Exposure Technique, respectively, based on the annual usage data of 2001, 2005, and 2010 in Japan. As the daily intakes of these substances were below the threshold of concern applied to class I substances viz., 1800 μg/person/day, it was concluded that all four substances raise no safety concerns when used for flavoring foods under the currently estimated intake levels.

  20. Tailoring of alginate gel properties with mannuronan C-5 epimerases : Correlations between structural and physical properties

    OpenAIRE

    Berg, Johan Robert

    2013-01-01

    Alginates unique ability to form gels with divalent ions is one of the major properties for its use in food, pharmaceutics and medicine. The physical properties of ionic crosslinked alginate gels are highly connected to the composition of the alginate. By using unique mannuronan C-5 epimerases, the alginate structure can be tailored to a high extent. Previous work has shown that alginates with G-blocks interspaced with MG-blocks give Ca- gels that are compact (have high syneresis) and very st...

  1. Europium-based iron pnictides: a unique laboratory for magnetism, superconductivity and structural effects.

    Science.gov (United States)

    Zapf, Sina; Dressel, Martin

    2017-01-01

    Despite decades of intense research, the origin of high-temperature superconductivity in cuprates and iron-based compounds is still a mystery. Magnetism and superconductivity are traditionally antagonistic phenomena; nevertheless, there is basically no doubt left that unconventional superconductivity is closely linked to magnetism. But this is not the whole story; recently, also structural effects related to the so-called nematic phase gained considerable attention. In order to obtain more information about this peculiar interplay, systematic material research is one of the most important attempts, revealing from time to time unexpected effects. Europium-based iron pnictides are the latest example of such a completely paradigmatic material, as they display not only spin-density-wave and superconducting ground states, but also local Eu(2+) magnetism at a similar temperature scale. Here we review recent experimental progress in determining the complex phase diagrams of europium-based iron pnictides. The conclusions drawn from the observations reach far beyond these model systems. Thus, although europium-based iron pnictides are very peculiar, they provide a unique platform to study the common interplay of structural-nematic, magnetic and electronic effects in high-temperature superconductors.

  2. Aphis Glycines Virus 2, a Novel Insect Virus with a Unique Genome Structure

    Directory of Open Access Journals (Sweden)

    Sijun Liu

    2016-11-01

    Full Text Available The invasive soybean aphid, Aphis glycines, is a major pest in soybeans, resulting in substantial economic loss. We analyzed the A. glycines transcriptome to identify sequences derived from viruses of A. glycines. We identified sequences derived from a novel virus named Aphis glycines virus 2 (ApGlV2. The assembled virus genome sequence was confirmed by reverse transcription polymerase chain reaction (RT-PCR and Sanger sequencing, conserved domains were characterized, and distribution, and transmission examined. This virus has a positive sense, single-stranded RNA genome of ~4850 nt that encodes three proteins. The RNA-dependent RNA polymerase (RdRp of ApGlV2 is a permuted RdRp similar to those of some tetraviruses, while the capsid protein is structurally similar to the capsid proteins of plant sobemoviruses. ApGlV2 also encodes a larger minor capsid protein, which is translated by a readthrough mechanism. ApGlV2 appears to be widespread in A. glycines populations and to persistently infect aphids with a 100% vertical transmission rate. ApGlV2 is susceptible to the antiviral RNA interference (RNAi pathway. This virus, with its unique genome structure with both plant- and insect-virus characteristics, is of particular interest from an evolutionary standpoint.

  3. Europium-based iron pnictides: a unique laboratory for magnetism, superconductivity and structural effects

    Science.gov (United States)

    Zapf, Sina; Dressel, Martin

    2017-01-01

    Despite decades of intense research, the origin of high-temperature superconductivity in cuprates and iron-based compounds is still a mystery. Magnetism and superconductivity are traditionally antagonistic phenomena; nevertheless, there is basically no doubt left that unconventional superconductivity is closely linked to magnetism. But this is not the whole story; recently, also structural effects related to the so-called nematic phase gained considerable attention. In order to obtain more information about this peculiar interplay, systematic material research is one of the most important attempts, revealing from time to time unexpected effects. Europium-based iron pnictides are the latest example of such a completely paradigmatic material, as they display not only spin-density-wave and superconducting ground states, but also local Eu2+ magnetism at a similar temperature scale. Here we review recent experimental progress in determining the complex phase diagrams of europium-based iron pnictides. The conclusions drawn from the observations reach far beyond these model systems. Thus, although europium-based iron pnictides are very peculiar, they provide a unique platform to study the common interplay of structural-nematic, magnetic and electronic effects in high-temperature superconductors.

  4. Microstructure characterization and magnetic properties of nano structured materials

    Energy Technology Data Exchange (ETDEWEB)

    Sun, X.C

    2000-07-01

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

  5. Weak-strong uniqueness property for the full Navier-Stokes-Fourier system

    CERN Document Server

    Feireisl, Eduard

    2011-01-01

    The Navier-Stokes-Fourier system describing the motion of a compressible, viscous, and heat conducting fluid is known to possess global-in-time weak solutions for any initial data of finite energy. We show that a weak solution coincides with the strong solution, emanating from the same initial data, as long as the latter exists. In particular, strong solutions are unique within the class of weak solutions.

  6. Unique Structural and Nucleotide Exchange Features of the Rho1 GTPase of Entamoeba histolytica*

    Science.gov (United States)

    Bosch, Dustin E.; Wittchen, Erika S.; Qiu, Connie; Burridge, Keith; Siderovski, David P.

    2011-01-01

    The single-celled human parasite Entamoeba histolytica possesses a dynamic actin cytoskeleton vital for its intestinal and systemic pathogenicity. The E. histolytica genome encodes several Rho family GTPases known to regulate cytoskeletal dynamics. EhRho1, the first family member identified, was reported to be insensitive to the Rho GTPase-specific Clostridium botulinum C3 exoenzyme, raising the possibility that it may be a misclassified Ras family member. Here, we report the crystal structures of EhRho1 in both active and inactive states. EhRho1 is activated by a conserved switch mechanism, but diverges from mammalian Rho GTPases in lacking a signature Rho insert helix. EhRho1 engages a homolog of mDia, EhFormin1, suggesting a role in mediating serum-stimulated actin reorganization and microtubule formation during mitosis. EhRho1, but not a constitutively active mutant, interacts with a newly identified EhRhoGDI in a prenylation-dependent manner. Furthermore, constitutively active EhRho1 induces actin stress fiber formation in mammalian fibroblasts, thereby identifying it as a functional Rho family GTPase. EhRho1 exhibits a fast rate of nucleotide exchange relative to mammalian Rho GTPases due to a distinctive switch one isoleucine residue reminiscent of the constitutively active F28L mutation in human Cdc42, which for the latter protein, is sufficient for cellular transformation. Nonconserved, nucleotide-interacting residues within EhRho1, revealed by the crystal structure models, were observed to contribute a moderating influence on fast spontaneous nucleotide exchange. Collectively, these observations indicate that EhRho1 is a bona fide member of the Rho GTPase family, albeit with unique structural and functional aspects compared with mammalian Rho GTPases. PMID:21930699

  7. Unique structural and nucleotide exchange features of the Rho1 GTPase of Entamoeba histolytica.

    Science.gov (United States)

    Bosch, Dustin E; Wittchen, Erika S; Qiu, Connie; Burridge, Keith; Siderovski, David P

    2011-11-11

    The single-celled human parasite Entamoeba histolytica possesses a dynamic actin cytoskeleton vital for its intestinal and systemic pathogenicity. The E. histolytica genome encodes several Rho family GTPases known to regulate cytoskeletal dynamics. EhRho1, the first family member identified, was reported to be insensitive to the Rho GTPase-specific Clostridium botulinum C3 exoenzyme, raising the possibility that it may be a misclassified Ras family member. Here, we report the crystal structures of EhRho1 in both active and inactive states. EhRho1 is activated by a conserved switch mechanism, but diverges from mammalian Rho GTPases in lacking a signature Rho insert helix. EhRho1 engages a homolog of mDia, EhFormin1, suggesting a role in mediating serum-stimulated actin reorganization and microtubule formation during mitosis. EhRho1, but not a constitutively active mutant, interacts with a newly identified EhRhoGDI in a prenylation-dependent manner. Furthermore, constitutively active EhRho1 induces actin stress fiber formation in mammalian fibroblasts, thereby identifying it as a functional Rho family GTPase. EhRho1 exhibits a fast rate of nucleotide exchange relative to mammalian Rho GTPases due to a distinctive switch one isoleucine residue reminiscent of the constitutively active F28L mutation in human Cdc42, which for the latter protein, is sufficient for cellular transformation. Nonconserved, nucleotide-interacting residues within EhRho1, revealed by the crystal structure models, were observed to contribute a moderating influence on fast spontaneous nucleotide exchange. Collectively, these observations indicate that EhRho1 is a bona fide member of the Rho GTPase family, albeit with unique structural and functional aspects compared with mammalian Rho GTPases.

  8. Unique Structural and Nucleotide Exchange Features of the Rho1 GTPase of Entamoeba histolytica

    Energy Technology Data Exchange (ETDEWEB)

    Bosch, Dustin E.; Wittchen, Erika S.; Qiu, Connie; Burridge, Keith; Siderovski, David P. (UNC)

    2012-08-10

    The single-celled human parasite Entamoeba histolytica possesses a dynamic actin cytoskeleton vital for its intestinal and systemic pathogenicity. The E. histolytica genome encodes several Rho family GTPases known to regulate cytoskeletal dynamics. EhRho1, the first family member identified, was reported to be insensitive to the Rho GTPase-specific Clostridium botulinum C3 exoenzyme, raising the possibility that it may be a misclassified Ras family member. Here, we report the crystal structures of EhRho1 in both active and inactive states. EhRho1 is activated by a conserved switch mechanism, but diverges from mammalian Rho GTPases in lacking a signature Rho insert helix. EhRho1 engages a homolog of mDia, EhFormin1, suggesting a role in mediating serum-stimulated actin reorganization and microtubule formation during mitosis. EhRho1, but not a constitutively active mutant, interacts with a newly identified EhRhoGDI in a prenylation-dependent manner. Furthermore, constitutively active EhRho1 induces actin stress fiber formation in mammalian fibroblasts, thereby identifying it as a functional Rho family GTPase. EhRho1 exhibits a fast rate of nucleotide exchange relative to mammalian Rho GTPases due to a distinctive switch one isoleucine residue reminiscent of the constitutively active F28L mutation in human Cdc42, which for the latter protein, is sufficient for cellular transformation. Nonconserved, nucleotide-interacting residues within EhRho1, revealed by the crystal structure models, were observed to contribute a moderating influence on fast spontaneous nucleotide exchange. Collectively, these observations indicate that EhRho1 is a bona fide member of the Rho GTPase family, albeit with unique structural and functional aspects compared with mammalian Rho GTPases.

  9. Genetic structure of a unique admixed population: implications for medical research.

    Science.gov (United States)

    Patterson, Nick; Petersen, Desiree C; van der Ross, Richard E; Sudoyo, Herawati; Glashoff, Richard H; Marzuki, Sangkot; Reich, David; Hayes, Vanessa M

    2010-02-01

    STATEMENT: In naming population groups, we think a chief aim is to use terms that the group members use themselves, or find familiar and comfortable. The terms used in this manuscript to describe populations are as historically correct as possible and are chosen so as not to offend any population group. Two of the authors (DCP and REvdR) belong to the Coloured population, with one of the authors (REvdR) having contributed extensively to current literature on the history of the Coloured people of South Africa and served as Vice-President of the South African Institute of Race Relations. According to the 2001 South African census (http://www.statssa.gov.za/census01/HTML/CInBrief/CIB2001.pdf), "Statistics South Africa continues to classify people by population group, in order to monitor progress in moving away from the apartheid-based discrimination of the past. However, membership of a population group is now based on self-perception and self-classification, not on a legal definition. Five options were provided on the questionnaire, Black African, Coloured, Indian or Asian, White and Other. Responses in the category 'Other' were very few and were therefore imputed". We have elected to use the term Bushmen rather than San to refer to the hunter-gatherer people of Southern Africa. Although they have no collective name for themselves, this decision was based on the term Bushmen (or Bossiesman) being the more familiar to the communities themselves, while the term San is the more accepted academic classification. Understanding human genetic structure has fundamental implications for understanding the evolution and impact of human diseases. In this study, we describe the complex genetic substructure of a unique and recently admixed population arising approximately 350 years ago as a direct result of European settlement in South Africa. Analysis was performed using over 900 000 genome-wide single nucleotide polymorphisms in 20 unrelated ancestry-informative marker selected

  10. Structure Property Studies for Additively Manufactured Parts

    Energy Technology Data Exchange (ETDEWEB)

    Milenski, Helen M [Univ. of Mexico, Los Alamos, NM (United States); Schmalzer, Andrew Michael [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Kelly, Daniel [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-08-17

    Since the invention of modern Additive Manufacturing (AM) processes engineers and designers have worked hard to capitalize on the unique building capabilities that AM allows. By being able to customize the interior fill of parts it is now possible to design components with a controlled density and customized internal structure. The creation of new polymers and polymer composites allow for even greater control over the mechanical properties of AM parts. One of the key reasons to explore AM, is to bring about a new paradigm in part design, where materials can be strategically optimized in a way that conventional subtractive methods cannot achieve. The two processes investigated in my research were the Fused Deposition Modeling (FDM) process and the Direct Ink Write (DIW) process. The objectives of the research were to determine the impact of in-fill density and morphology on the mechanical properties of FDM parts, and to determine if DIW printed samples could be produced where the filament diameter was varied while the overall density remained constant.

  11. Human blood basophils display a unique phenotype including activation linked membrane structures.

    Science.gov (United States)

    Stain, C; Stockinger, H; Scharf, M; Jäger, U; Gössinger, H; Lechner, K; Bettelheim, P

    1987-12-01

    To evaluate the membrane marker profile of human basophils a panel of well-established monoclonal antibodies (MoAbs, n = 60) was used for a combined toluidine/immunofluorescence staining procedure. Myeloid-associated MoAbs (particularly MoAbs against the LFA-1 family (CD11, CDw18), MoAbs directed against lactosylceramide (CDw17), anti-glycoprotein (gp) 150 MoAbs MCS 2 and MY 7 (CDw13), anti-gp 67 MoAb MY 9, anti Fc gamma-receptor (mol wt 40 kd) MoAb CIKM5, anti-CR 1 MoAb E 11, and the antiglycolipid MoAb VIM-2) were reactive with basophils, indicating a close relationship to other mature myeloid cells. Under normal conditions, basophils surprisingly express at least three activation-linked structures not detectable on mature neutrophils, ie, the p45 structure defined by MoAbs OKT-10 and VIP-2b, the p24 structure identified by the CD9 MoAb BA-2, and the receptor for interleukin 2 (IL 2) recognized by three different MoAbs (anti-TAC, IL2RI, anti-IL 2). Moreover, under short-term culture conditions basophils both in mononuclear cell (MNC) suspension and as purified fractions display the HLA-DR and T4 antigens. The neutrophilic/eosinophilic structure 3-fucosyl-N-acetyllactosamine is expressed on basophils only after neuraminidase treatment. Basophils were not stained at all by CD 16 MoAbs directed against the Fc gamma-receptor (mol wt 50 to 70 kd) of neutrophils, by the MoAb 63D3 (CDw12) recognizing the monocyte/granulocyte-associated p 200 antigen, and by the CDw 14 antibodies (VIM-13, Mo 2) defining the monocyte-specific structure p 55. Enriched basophils freshly obtained from chronic granulocytic leukemia (CGL) patients yielded identical results in FACS analyses. In summary, these data indicate that basophils generate a unique combination of surface determinants and possibly represent an activated cell population.

  12. Unique Medicinal Properties of Withania somnifera: Phytochemical Constituents and Protein Component.

    Science.gov (United States)

    Dar, Parvaiz A; Singh, Laishram R; Kamal, Mohammad A; Dar, Tanveer A

    2016-01-01

    Withania somnifera is an important medicinal herb that has been widely used for the treatment of different clinical conditions. The overall medicinal properties of Withania somnifera make it a viable therapeutic agent for addressing anxiety, cancer, microbial infection, immunomodulation, and neurodegenerative disorders. Biochemical constituents of Withania somnifera like withanolideA, withanolide D, withaferin A and withaniamides play an important role in its pharmacological properties. Proteins like Withania somnifera glycoprotein and withania lectin like-protein possess potent therapeutic properties like antimicrobial, anti-snake venom poison and antimicrobial. In this review, we have tried to present different pharmacological properties associated with different extract preparations, phytochemical constituents and protein component of Withania somnifera. Future insights in this direction have also been highlighted.

  13. Unique antitumor property of the Mg-Ca-Sr alloys with addition of Zn.

    Science.gov (United States)

    Wu, Yuanhao; He, Guanping; Zhang, Yu; Liu, Yang; Li, Mei; Wang, Xiaolan; Li, Nan; Li, Kang; Zheng, Guan; Zheng, Yufeng; Yin, Qingshui

    2016-02-24

    In clinical practice, tumor recurrence and metastasis after orthopedic prosthesis implantation is an intensely troublesome matter. Therefore, to develop implant materials with antitumor property is extremely necessary and meaningful. Magnesium (Mg) alloys possess superb biocompatibility, mechanical property and biodegradability in orthopedic applications. However, whether they possess antitumor property had seldom been reported. In recent years, it showed that zinc (Zn) not only promote the osteogenic activity but also exhibit good antitumor property. In our present study, Zn was selected as an alloying element for the Mg-1Ca-0.5Sr alloy to develop a multifunctional material with antitumor property. We investigated the influence of the Mg-1Ca-0.5Sr-xZn (x = 0, 2, 4, 6 wt%) alloys extracts on the proliferation rate, cell apoptosis, migration and invasion of the U2OS cell line. Our results show that Zn containing Mg alloys extracts inhibit the cell proliferation by alteration the cell cycle and inducing cell apoptosis via the activation of the mitochondria pathway. The cell migration and invasion property were also suppressed by the activation of MAPK (mitogen-activated protein kinase) pathway. Our work suggests that the Mg-1Ca-0.5Sr-6Zn alloy is expected to be a promising orthopedic implant in osteosarcoma limb-salvage surgery for avoiding tumor recurrence and metastasis.

  14. Cellulose nanomaterials review: structure, properties and nanocomposites

    Science.gov (United States)

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

    2011-01-01

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

  15. Structure-affinity relationships of a unique nicotinic ligand: N(1)-dimethyl-N(4)-phenylpiperazinium iodide (DMPP).

    Science.gov (United States)

    Romanelli, M N; Manetti, D; Scapecchi, S; Borea, P A; Dei, S; Bartolini, A; Ghelardini, C; Gualtieri, F; Guandalini, L; Varani, K

    2001-11-08

    DMPP is a well-known nicotinic agonist that does not fit any proposed pharmacophore for nicotinic binding and represents a unique ligand among the hundreds of nicotinic agonists studied in the past decades. A systematic modulation of the chemical structure of DMPP, aimed to establish its structure-affinity relationships, is reported. The research has allowed to identify molecules such as 11c, 13c, 14c, and 28c, with affinities for alpha(4)beta(2) receptors in the low nanomolar range, some 2 orders of magnitude lower than the lead compound. The agonistic properties of the most interesting compounds have been assessed by measuring their analgesic activity on mice (hot-plate test). Another result of the research was the identification of DMPP analogues, such as 3a (K(i) = 90 nM) and 14b (K(i) = 180 nM), that maintain affinity for the central nicotinic receptor when the ammonium function is changed into an aminic one and are therefore possible leads for drug development in neurodegenerative diseases.

  16. Antinociceptive profile of salvinorin A, a structurally unique kappa opioid receptor agonist.

    Science.gov (United States)

    McCurdy, Christopher R; Sufka, Kenneth J; Smith, Grant H; Warnick, Jason E; Nieto, Marcelo J

    2006-01-01

    Salvinorin A, is a structurally unique, non-nitrogenous, kappa opioid receptor (KOP) agonist. Given the role of KOPs in analgesic processes, we set out to determine whether salvinorin A has antinociceptive activity in thermal and chemo-nociceptive assays. The tail-flick assay was employed to investigate 1) salvinorin A's (0.5, 1.0, 2.0, and 4.0 mg/kg) dose-response and time-course (10, 20, and 30 min) effects in a thermal nociceptive assay, and 2) the ability for the KOP antagonist norBNI (10.0 mg/kg) to prevent salvinorin A antinociception. The hotplate assay was utilized as a second thermal nociceptive measure to test salvinorin A's dose-response effects. The acetic acid abdominal constriction assay was used to study salvinorin A's dose-response and time-course (over 30 min) effects in a chemo-nociceptive assay. Together, these studies revealed that salvinorin A produces a dose-dependent antinociception that peaked at 10 min post-injection but rapidly returned to baseline. Additionally, pretreatment with the KOP antagonist norbinaltorphimine (norBNI) reversed salvinorin A-induced antinociception. These findings demonstrate that salvinorin A produces a KOP mediated antinociceptive effect with a short duration of action.

  17. High-pressure structural properties of tetramethylsilane

    Science.gov (United States)

    Zhen-Xing, Qin; Xiao-Jia, Chen

    2016-02-01

    High-pressure structural properties of tetramethylsilane are investigated by synchrotron powder x-ray diffraction at pressures up to 31.1 GPa and room temperature. A phase with the space group of Pnma is found to appear at 4.2 GPa. Upon compression, the compound transforms to two following phases: the phase with space groups of P21/c at 9.9 GPa and the phase with P2/m at 18.2 GPa successively via a transitional phase. The unique structural character of P21/c supports the phase stability of tetramethylsilane without possible decomposition upon heavy compression. The appearance of the P2/m phase suggests the possible realization of metallization for this material at higher pressure. Project supported by the Cultivation Fund of the Key Scientific and Technical Innovation Project from Ministry of Education of China (Grant No. 708070), the Fundamental Research Funds for the Central Universities, South China University of Technology (Grant No. 2014ZZ0069), the National Natural Science Foundation of China (Grant No. 51502189), and the Doctoral Project of Taiyuan University of Science and Technology, China (Grant No. 20132010).

  18. Structural and biochemical analysis of a unique phosphatase from Bdellovibrio bacteriovorus reveals its structural and functional relationship with the protein tyrosine phosphatase class of phytase.

    Directory of Open Access Journals (Sweden)

    Robert J Gruninger

    Full Text Available Bdellovibrio bacteriovorus is an unusual δ-proteobacterium that invades and preys on other Gram-negative bacteria and is of potential interest as a whole cell therapeutic against pathogens of man, animals and crops. PTPs (protein tyrosine phosphatases are an important class of enzyme involved in desphosphorylating a variety of substrates, often with implications in cell signaling. The B. bacteriovorus open reading frame Bd1204 is predicted to encode a PTP of unknown function. Bd1204 is both structurally and mechanistically related to the PTP-like phytase (PTPLP class of enzymes and possesses a number of unique properties not observed in any other PTPLPs characterized to date. Bd1204 does not display catalytic activity against some common protein tyrosine phosphatase substrates but is highly specific for hydrolysis of phosphomonoester bonds of inositol hexakisphosphate. The structure reveals that Bd1204 has the smallest and least electropositive active site of all characterized PTPLPs to date yet possesses a unique substrate specificity characterized by a strict preference for inositol hexakisphosphate. These two active site features are believed to be the most significant contributors to the specificity of phytate degrading enzymes. We speculate that Bd1204 may be involved in phosphate acquisition outside of prey.

  19. Theory on Structure and Coloring of Maximal Planar Graphs (3)Purely Tree-colorable and Uniquely 4-colorable Maximal Planar Graph Conjectures

    Institute of Scientific and Technical Information of China (English)

    XU Jin

    2016-01-01

    A maximal planar graph is called the recursive maximal planar graph if it can be obtained from 4 K by embedding a 3-degree vertex in some triangular face continuously. The uniquely 4-colorable maximal planar graph conjecture states that a planar graph is uniquely 4-colorable if and only if it is a recursive maximal planar graph. This conjecture, which has 43 years of history, is a very influential conjecture in graph coloring theory after the Four-Color Conjecture. In this paper, the structures and properties of dumbbell maximal planar graphs and recursive maximal planar graphs are studied, and an idea of proving the uniquely 4-colorable maximal planar graph conjecture is proposed based on the extending-contracting operation proposed in this series of article (2).

  20. Reaction of protein and carbohydrates with EDC for purpose of making products with unique functional properties

    Science.gov (United States)

    Prior research from this laboratory has demonstrated the feasibility of using chemical and enzymatic treatments on protein and carbohydrate waste products for the purpose of making fillers to enhance the properties of leather. These treatments (microbial transglutaminase, genipin, and polyphenols i...

  1. Metallic nanoparticles: microbial synthesis and unique properties for biotechnological applications, bioavailability and biotransformation

    NARCIS (Netherlands)

    Pereira, L.; Mehboob, F.; Stams, A.J.M.; Mota, M.M.; Rijnaarts, H.H.M.; Alves, M.M.

    2015-01-01

    The impact of nanotechnology in all areas of science and technology is evident. The expanding availability of a variety of nanostructures with properties in the nanometer size range has sparked widespread interest in their use in biotechnological systems, including the field of environmental remedia

  2. Cellulose nanomaterials review: structure, properties and nanocomposites

    OpenAIRE

    Moon, Robert J.; Martini, Ashlie; Nairn, John; Simonsen, John; Youngblood, Jeffrey

    2011-01-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction...

  3. Uniquely ergodic property of minimal probability measure in positive definite Lagrangian systems

    Institute of Scientific and Technical Information of China (English)

    CHEN Jing; BAI Yuzhen

    2006-01-01

    Ma(n)é conjectured that every minimal measure in the generic Lagrangian systems is by analyzing the structure of the supports of minimal probability measures for some kinds of the Lagrangian systems.

  4. Structures and physical properties of R2TX3 compounds

    Institute of Scientific and Technical Information of China (English)

    Pan Zhi-Yan; Cao Chong-De; Bai Xiao-Jun; Song Rui-Bo; Zheng Jian-Bang; Duan Li-Bing

    2013-01-01

    Rare-earth compounds have been an attractive subject based on the unique electronic structures of the rare-earth elements.Novel ternary intermetallic compounds R2TX3 (R =rare-earth element or U,T =transition-metal element,X =Si,Ge,Ga,In) are a significant branch of this research field due to their complex and intriguing physical properties,such as magnetic order at low temperature,spin-glass behavior,Kondo effect,heavy fermion behavior,and so on.The unique physical properties of R2TX3 compounds are related to distinctive electronic structures,crystal structures,microinteraction,and external environment.Most R2TX3 compounds crystallize in AlB2-type or derived AlB2-type structures and exhibit many similar properties.This paper gives a concise review of the structures and physical properties of these compounds.Spin glass,magnetic susceptibility,resistivity,and specific heat of R2TX3 compounds are discussed.

  5. A unique focusing property of a parabolic mirror for neutrons in the gravitational field: geometric proof

    CERN Document Server

    Masalovich, S

    2014-01-01

    An extraordinary focusing property of a parabolic mirror for ultracold neutrons in the presence of the gravitational field was first reported by A. Steyerl and co-authors. It was shown that all neutrons emitted from the focus of the mirror will be reflected back upon the same focus point passing, in between, a point of return in the gravitational field. The present note offers a complementary geometric proof of this feature and discusses some implications.

  6. Unique properties of halide perovskites as possible origins of the superior solar cell performance.

    Science.gov (United States)

    Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa

    2014-07-16

    Halide perovskites solar cells have the potential to exhibit higher energy conversion efficiencies with ultrathin films than conventional thin-film solar cells based on CdTe, CuInSe2 , and Cu2 ZnSnSe4 . The superior solar-cell performance of halide perovskites may originate from its high optical absorption, comparable electron and hole effective mass, and electrically clean defect properties, including point defects and grain boundaries.

  7. Insect Cells Encode a Class II α-Mannosidase with Unique Properties*

    OpenAIRE

    Kawar, Ziad; Karaveg, Khanita; Moremen, Kelley W.; Jarvis, Donald L.

    2001-01-01

    Previously, we cloned and characterized an insect (Sf9) cell cDNA encoding a class II α-mannosidase with amino acid sequence and biochemical similarities to mammalian Golgi α-mannosidase II. Since then, it has been demonstrated that other mammalian class II α-mannosidases can participate in N-glycan processing. Thus, the present study was performed to evaluate the catalytic properties of the Sf9 class II α-mannosidase and to more clearly determine its relationship to mammalian Golgi α-mannosi...

  8. Relationship Between the Leachability Characteristics of Unique Energetic Compounds and Soil Properties

    Science.gov (United States)

    1993-02-01

    110 . Stevenson , F. J. 1982 Humus Chemistry: Genesis. Composition, Reactions. Wiley and Sons, New York Szecsody, J., and Bales, R. 1989. Sorption...in turn can reduce organic pollutants (Macalady et al. 1986; Stevenson 1982). It has been well documented that under anaerobic conditions and...Tratnyek and Macalady 1989). These types of compounds are known to be structurally part of a soils OC ( Stevenson 1982); porphyrins found in the soil

  9. Unique chemical properties of metal-carbon bonds in metal-carboranyl and metal-carboryne complexes

    Institute of Scientific and Technical Information of China (English)

    QIU ZaoZao; XIE ZuoWei

    2009-01-01

    The metal-carbon bonds in metal-carboranyl and metal-carboryne complexes behave very differently from those in classical organometallic complexes. The unique electronic and steric properties of icosahedral carboranyl moiety make the M-C bond in metal-carboranyl complexes inert toward unsaturated molecules, and on the other hand, the sterically demanding carborane cage can induce unexpected C-C coupling reactions. The M-C bonds in metal-carboryne complexes are, however, active toward various kinds of unsaturated molecules and the reactivity patterns are dependent upon the electronic configurations of the metal ions. This account provides an overview of our recent work in this area.

  10. Unique chemical properties of metal-carbon bonds in metal-carboranyl and metal-carboryne complexes

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The metal-carbon bonds in metal-carboranyl and metal-carboryne complexes behave very differently from those in classical organometallic complexes. The unique electronic and steric properties of ico-sahedral carboranyl moiety make the M-C bond in metal-carboranyl complexes inert toward unsaturated molecules, and on the other hand, the sterically demanding carborane cage can induce unexpected C-C coupling reactions. The M-C bonds in metal-carboryne complexes are, however, active toward various kinds of unsaturated molecules and the reactivity patterns are dependent upon the electronic configurations of the metal ions. This account provides an overview of our recent work in this area.

  11. Structural characterization and antioxidative activity of lancifonins: unique nortriterpenoids from Schisandra lancifolia.

    Science.gov (United States)

    Shi, Yi-Ming; Yang, Jie; Xu, Li; Li, Xiao-Nian; Shang, Shan-Zhai; Cao, Peng; Xiao, Wei-Lie; Sun, Han-Dong

    2014-03-01

    Six unique nortriterpenoids, lancifonins A-F (1-6), were isolated from Schisandra lancifolia. Their absolute configurations were determined by X-ray diffraction and ECD calculation. The conformational analysis of 1 was performed due to the unanticipated changes of Cotton effects in its ECD spectrum. Compounds 5 and 6 possess a unique 7/7 fused carbocyclic core with an internal ester bridge between C-9 and C-14, and 5 exhibited protective activity against H2O2-induced oxidative damage on Caco-2 cells.

  12. Unique properties of eukaryote-type actin and profilin horizontally transferred to cyanobacteria.

    Directory of Open Access Journals (Sweden)

    Arthur Guljamow

    Full Text Available A eukaryote-type actin and its binding protein profilin encoded on a genomic island in the cyanobacterium Microcystis aeruginosa PCC 7806 co-localize to form a hollow, spherical enclosure occupying a considerable intracellular space as shown by in vivo fluorescence microscopy. Biochemical and biophysical characterization reveals key differences between these proteins and their eukaryotic homologs. Small-angle X-ray scattering shows that the actin assembles into elongated, filamentous polymers which can be visualized microscopically with fluorescent phalloidin. Whereas rabbit actin forms thin cylindrical filaments about 100 µm in length, cyanobacterial actin polymers resemble a ribbon, arrest polymerization at 5-10 µm and tend to form irregular multi-strand assemblies. While eukaryotic profilin is a specific actin monomer binding protein, cyanobacterial profilin shows the unprecedented property of decorating actin filaments. Electron micrographs show that cyanobacterial profilin stimulates actin filament bundling and stabilizes their lateral alignment into heteropolymeric sheets from which the observed hollow enclosure may be formed. We hypothesize that adaptation to the confined space of a bacterial cell devoid of binding proteins usually regulating actin polymerization in eukaryotes has driven the co-evolution of cyanobacterial actin and profilin, giving rise to an intracellular entity.

  13. Unique mechanical properties of nanostructured transparent MgAl2O4 ceramics.

    Science.gov (United States)

    Zhang, Jie; Lu, Tiecheng; Chang, Xianghui; Wei, Nian; Qi, Jianqi

    2013-06-01

    Nanoindentation tests were performed on nanostructured transparent magnesium aluminate (MgAl2O4) ceramics to determine their mechanical properties. These tests were carried out on samples at different applied loads ranging from 300 to 9,000 μN. The elastic recovery for nanostructured transparent MgAl2O4 ceramics at different applied loads was derived from the force-depth data. The results reveal a remarkable enhancement in plastic deformation as the applied load increases from 300 to 9,000 μN. After the nanoindetation tests, scanning probe microscope images show no cracking in nanostructured transparent MgAl2O4 ceramics, which confirms the absence of any cracks and fractures around the indentation. Interestingly, the flow of the material along the edges of indent impressions is clearly presented, which is attributed to the dislocation introduced. High-resolution transmission electron microscopy observation indicates the presence of dislocations along the grain boundary, suggesting that the generation and interaction of dislocations play an important role in the plastic deformation of nanostructured transparent ceramics. Finally, the experimentally measured hardness and Young's modulus, as derived from the load-displacement data, are as high as 31.7 and 314 GPa, respectively.

  14. Unique properties of eukaryote-type actin and profilin horizontally transferred to cyanobacteria.

    Science.gov (United States)

    Guljamow, Arthur; Delissen, Friedmar; Baumann, Otto; Thünemann, Andreas F; Dittmann, Elke

    2012-01-01

    A eukaryote-type actin and its binding protein profilin encoded on a genomic island in the cyanobacterium Microcystis aeruginosa PCC 7806 co-localize to form a hollow, spherical enclosure occupying a considerable intracellular space as shown by in vivo fluorescence microscopy. Biochemical and biophysical characterization reveals key differences between these proteins and their eukaryotic homologs. Small-angle X-ray scattering shows that the actin assembles into elongated, filamentous polymers which can be visualized microscopically with fluorescent phalloidin. Whereas rabbit actin forms thin cylindrical filaments about 100 µm in length, cyanobacterial actin polymers resemble a ribbon, arrest polymerization at 5-10 µm and tend to form irregular multi-strand assemblies. While eukaryotic profilin is a specific actin monomer binding protein, cyanobacterial profilin shows the unprecedented property of decorating actin filaments. Electron micrographs show that cyanobacterial profilin stimulates actin filament bundling and stabilizes their lateral alignment into heteropolymeric sheets from which the observed hollow enclosure may be formed. We hypothesize that adaptation to the confined space of a bacterial cell devoid of binding proteins usually regulating actin polymerization in eukaryotes has driven the co-evolution of cyanobacterial actin and profilin, giving rise to an intracellular entity.

  15. How van der Waals interactions determine the unique properties of water

    CERN Document Server

    Morawietz, Tobias; Dellago, Christoph; Behler, Jörg

    2016-01-01

    While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of liquid water and ice. This insight was derived from ab initio computer simulations, which provide an unbiased description of water at the atomic level and yield information on the underlying molecular forces. However, the high computational cost of such simulations prevents the systematic investigation of the influence of vdW forces on the thermodynamic anomalies of water. Here we develop efficient ab initio-quality neural network potentials and use them to demonstrate that vdW interactions are crucial for the formation of water's density maximum and its negative volume of melting. Both phenomena can be explained by the flexibility of the HB network, which is the result of a delicate balance of weak vdW forces, causing e.g. a pronounced contraction of the second solvation ...

  16. Unique Organic Matter and Microbial Properties in the Rhizosphere of a Wetland Soil

    Energy Technology Data Exchange (ETDEWEB)

    Kaplan, Daniel I.; Xu, Chen; Huang, Shan; Lin, Youmin; Tolic, Nikola; Roscioli, Kristyn M.; Santschi, Peter H.; Jaffe, Peter R.

    2016-04-19

    Wetlands attenuate the migration of many contaminants through a wide range of biogeochemical reactions. Recent research has shown that the rhizosphere, the zone near plant roots, in wetlands is especially effective at promoting contaminant attenuation. The objective of this study was to compare the soil organic matter (OM) composition and microbial communities of a rhizosphere soil (primarily an oxidized environment) to that of the bulk wetland soil (primarily a reduced environment). The rhizosphere had elevated C, N, Mn, and Fe concentrations and total bacteria, including Anaeromyxobacter, counts (as identified by qPCR). Furthermore, the rhizosphere contained several organic molecules that were not identified in the nonrhizosphere soil (54% of the >2200 ESI-FTICR-MS identified compounds). The rhizosphere OM molecules generally had (1) greater overall molecular weights, (2) less aromaticity, (3) more carboxylate and N-containing COO functional groups, and (4) a greater hydrophilic character. These latter two OM properties typically promote metal binding. This study showed for the first time that not only the amount but also the molecular characteristics of OM in the rhizosphere may in part be responsible for the enhanced immobilization of contaminants in wetlands. These finding have implications on the stewardship and long-term management of contaminated wetlands

  17. Unique Properties of Core Shell Ag@Au Nanoparticles for the Aptasensing of Bacterial Cells

    Directory of Open Access Journals (Sweden)

    Ezat Hamidi-Asl

    2016-08-01

    Full Text Available In this article, it is shown that the efficiency of an electrochemical aptasensing device is influenced by the use of different nanoparticles (NPs such as gold nanoparticles (Au, silver nanoparticles (Ag, hollow gold nanospheres (HGN, hollow silver nanospheres (HSN, silver–gold core shell (Ag@Au, gold–silver core shell (Au@Ag, and silver–gold alloy nanoparticles (Ag/Au. Among these nanomaterials, Ag@Au core shell NPs are advantageous for aptasensing applications because the core improves the physical properties and the shell provides chemical stability and biocompatibility for the immobilization of aptamers. Self-assembly of the NPs on a cysteamine film at the surface of a carbon paste electrode is followed by the immobilization of thiolated aptamers at these nanoframes. The nanostructured (Ag@Au aptadevice for Escherichia coli as a target shows four times better performance in comparison to the response obtained at an aptamer modified planar gold electrode. A comparison with other (core shell NPs is performed by cyclic voltammetry and differential pulse voltammetry. Also, the selectivity of the aptasensor is investigated using other kinds of bacteria. The synthesized NPs and the morphology of the modified electrode are characterized by UV-Vis absorption spectroscopy, scanning electron microscopy, energy dispersive X-ray analysis, and electrochemical impedance spectroscopy.

  18. Structure, processing, and properties of potatoes

    Science.gov (United States)

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

    1992-01-01

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

  19. Native isolate of Trichoderma: a biocontrol agent with unique stress tolerance properties.

    Science.gov (United States)

    Mishra, N; Khan, S S; Sundari, S Krishna

    2016-08-01

    Species of Trichoderma are widely recognized for their biocontrol abilities, but seldom studied collectively, for their plant growth promotion, abiotic stress tolerance and bioremediation properties. Our study is a concentrated effort to establish the potential of native isolate Trichoderma harzianum KSNM (T103) to tolerate biotic (root pathogens) and abiotic stresses [high salt (100-1000 mM); heavy metal (chromium, nickel and zinc: 1-10 mM); pesticides: malathion (100-600 ppm), carbofuran (100-600 ppb)], along with its ability to support plant growth. In vitro growth promotion assays with T103 treated Vigna radiata, Vigna mungo and Hordeum vulgare confirmed 'non-species specific' growth promotion effects of T103. At lower metal concentration, T103 treatment was found to completely negate the impact of metal stress [60 % increase in radicle length (RL) with no significant decrease in %germination (%G)]. Even at 10 mM metal, T103 inoculation gave 80 % increase in %G and >50 % increase in RL. In vitro experiments confirmed high metal reduction capacity (47 %-Cr, 35 %-Ni and 42 %-Zn) of T103 at concentrations as high as 4 mM. At maximum residual concentrations of malathion (440 ppm) and carbofuran (100 ppb) reported in agricultural soils, T103 maintained 80 and 100 % survivability, respectively. T103 treatment has improved %G and RL in all three hosts challenged with pesticide. Isolate T103 was found to effectively suppress growth of three major root pathogens: Macrophomina phaseolina (65.83 %) followed by Sclerotium rolfsii (19.33 %) and Fusarium oxysporum (19.18 %). In the light of these observations, native T. harzianum (T103) seems to be a competent biocontrol agent for tropical agricultural soils contaminated with residual pesticides and heavy metals.

  20. Structure, properties and applications of mussel-inspired polydopamine.

    Science.gov (United States)

    Ho, Chia-Che; Ding, Shinn-Jyh

    2014-10-01

    Mussel-inspired polydopamine (PDA) has emerged as a promising molecule used for anchoring synthetic and biological substances or forming an adhesive layer onto various substrates for biomedical and nanotechnology applications because of its outstanding properties. This review article provides an overview of the recent progress in the PDA-based materials, including synthesis of nanoparticles, capsules, structure-mechanism, physicochemical and biological properties, and medical applications. Frist, to understand how PDA nanoparticles, capsules and films produce the unique properties is insight on the processing parameters. Next, we highlight what is known regarding the mechanism of self-polymerization and the structure features of dopamine (DA), which is based on the formation of covalent bond or through a combination mode between monomers. The inherent hydrophilicity and adhesive property of PDA with the coexistence of catechol and amine functionalities provide desirable surface characteristics without the need for further modification. Finally, successful applications, such as grafting substances, biomineralization, antifouling and antibacterial coatings, drug/gene delivery, and tissue engineering, reported to date involving PDA will be focused. The future study of PDA to develop novel materials with unique properties is emerging for specific nanomedicine applications.

  1. Intermetallics structures, properties, and statistics

    CERN Document Server

    Steurer, Walter

    2016-01-01

    The focus of this book is clearly on the statistics, topology, and geometry of crystal structures and crystal structure types. This allows one to uncover important structural relationships and to illustrate the relative simplicity of most of the general structural building principles. It also allows one to show that a large variety of actual structures can be related to a rather small number of aristotypes. It is important that this book is readable and beneficial in the one way or another for everyone interested in intermetallic phases, from graduate students to experts in solid-state chemistry/physics/materials science. For that purpose it avoids using an enigmatic abstract terminology for the classification of structures. The focus on the statistical analysis of structures and structure types should be seen as an attempt to draw the background of the big picture of intermetallics, and to point to the white spots in it, which could be worthwhile exploring. This book was not planned as a textbook; rather, it...

  2. Cellulose nanomaterials review: structure, properties and nanocomposites.

    Science.gov (United States)

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

    2011-07-01

    This critical review provides a processing-structure-property perspective on recent advances in cellulose nanoparticles and composites produced from them. It summarizes cellulose nanoparticles in terms of particle morphology, crystal structure, and properties. Also described are the self-assembly and rheological properties of cellulose nanoparticle suspensions. The methodology of composite processing and resulting properties are fully covered, with an emphasis on neat and high fraction cellulose composites. Additionally, advances in predictive modeling from molecular dynamic simulations of crystalline cellulose to the continuum modeling of composites made with such particles are reviewed (392 references).

  3. Structure and properties of small sodium clusters

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Solov'yov, Andrey V.; Greiner, Walter

    2002-01-01

    of normal vibration modes. Our calculations demonstrate the important role of many-electron correlations in the formation of the electronic and ionic structure of small metal clusters and form a good basis for further detailed study of their dynamic properties, as well as the structure and properties......We have investigated the structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation, density functional theory, and perturbation theory and compared the results of our calculations with the available experimental data...

  4. A unique structure for the multiplexer in quantum-dot cellular automata to create a revolution in design of nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Naji Asfestani, Mazaher; Rasouli Heikalabad, Saeed, E-mail: s.rasouli@iaut.ac.ir

    2017-05-01

    Quantum-dot cellular automata (QCA) is the advent of technology and suitable replacement for semiconductor transistor technology. In this paper, a unique structure for the 2:1 multiplexer is presented in QCA. The structure of this component is simple, ultra-efficient and very useful to implement the various logical functions. The proposed structure does not follow any Boolean function. It takes advantage of the inherent characteristics of quantum technology to produce the desired output. Based on these principles, we design the new and efficient structures for the 4:1 multiplexer and 8:1 multiplexer in the QCA technology. These structures are designed with QCADesigner simulator and simulation results are examined. Investigation results indicate the amazing performance of proposed structure compared to existing structures in terms of area, complexity, power consumption and latency.

  5. Amylopectin molecular structure in relation to physicochemical properties of quinoa starch.

    Science.gov (United States)

    Li, Guantian; Zhu, Fan

    2017-05-15

    Structure-function relationships of starch components remain a subject of research interest. Quinoa starch has very small granules (∼2μm) with unique properties. In this study, nine quinoa starches varied greatly in composition, structure, and physicochemical properties were selected for the analysis of structure-function relationships. Pearson correlation analysis revealed that the properties related to gelatinization such as swelling power, water solubility index, crystallinity, pasting, and thermal properties are much affected by the amylopectin chain profile and amylose content. The parameters of gel texture and amylose leaching are much related to amylopectin internal structure. Other properties such as enzyme susceptibility and particle size distribution are also strongly correlated with starch composition and amylopectin structure. Interesting findings indicate the importance of amylopectin internal structure and individual unit chain profile in determining the physicochemical properties of starch. This work highlights some relationships among composition, amylopectin structure and physicochemical properties of quinoa starch.

  6. Structure and properties of metals

    CERN Document Server

    Kurzydlowski, K J

    1999-01-01

    Metals are one of the most widely used types of engineering materials. Some of their properties, e.g. elastic constants, can be directly related to the nature of the metallic bonds between the atoms. On the other hand, macro- and $9 microstructural features of metals, such as point defects, dislocations, grain boundaries, and second phase particles, control their yield, flow, and fracture stress. Images of microstructural elements can be obtained by modern $9 imaging techniques. Modern computer aided methods can be further used to obtain a quantitative description of these microstructures. These methods take advantage of the progress made in recent years in the field of image processing, $9 mathematical morphology and quantitative stereology. Quantitative description of the microstructures are used for modeling processes taking place under the action of applied load at a given temperature and test (service) environment. $9 These model considerations can be illustrated on the example of an austenitic stainless...

  7. Nuclear Resonance Scattering of Synchrotron Radiation as a Unique Electronic, Structural, and Thermodynamic Probe

    Science.gov (United States)

    Alp, E. Ercan; Sturhahn, Wolfgang; Toellner, Thomas S.; Zhao, Jiyong; Leu, Bogdan M.

    Discovery of Mössbauer effect [1] in a nuclear transition was a remarkable development. It revealed how long-lived nuclear states with relatively low energies in the kiloelectron volt (keV) region can be excited without recoil. This new effect had a unique feature involving a coupling between nuclear physics and solid-state physics, both in terms of physics and sociology. Physics coupling originates from the fact that recoilless emission and absorption or resonance is only possible if the requirement that nuclei have to be bound in a lattice with quantized vibrational states is fulfilled, and that the finite electron density on the nucleus couples to nuclear degrees of freedom leading to hyperfine interactions. Thus, Mössbauer spectroscopy allows peering into solid-state effects using unique nuclear transitions. Sociological aspects of this coupling had been equally startling and fruitful. The interaction between diverse scientific communities, who learned to use Mössbauer spectroscopy proved to be very valuable. For example, biologists, geologists, chemists, physicists, materials scientists, and archeologists, all sharing a common spectroscopic technique, also learned to appreciate the beauty and intricacies of each other's fields. As a laboratory-based technique, Mössbauer spectroscopy matured by the end of the 1970s. Further exciting developments took place when accelerator-based techniques were employed, like synchrotron radiation or "in-beam" Mössbauer experiments with implanted radioactive ions. More recently, two Mössbauer spectrometers on the surface of the Mars kept the technique vibrant and viable up until present time.

  8. Using non-invasive molecular spectroscopic techniques to detect unique aspects of protein Amide functional groups and chemical properties of modeled forage from different sourced-origins.

    Science.gov (United States)

    Ji, Cuiying; Zhang, Xuewei; Yu, Peiqiang

    2016-03-05

    The non-invasive molecular spectroscopic technique-FT/IR is capable to detect the molecular structure spectral features that are associated with biological, nutritional and biodegradation functions. However, to date, few researches have been conducted to use these non-invasive molecular spectroscopic techniques to study forage internal protein structures associated with biodegradation and biological functions. The objectives of this study were to detect unique aspects and association of protein Amide functional groups in terms of protein Amide I and II spectral profiles and chemical properties in the alfalfa forage (Medicago sativa L.) from different sourced-origins. In this study, alfalfa hay with two different origins was used as modeled forage for molecular structure and chemical property study. In each forage origin, five to seven sources were analyzed. The molecular spectral profiles were determined using FT/IR non-invasive molecular spectroscopy. The parameters of protein spectral profiles included functional groups of Amide I, Amide II and Amide I to II ratio. The results show that the modeled forage Amide I and Amide II were centered at 1653 cm(-1) and 1545 cm(-1), respectively. The Amide I spectral height and area intensities were from 0.02 to 0.03 and 2.67 to 3.36 AI, respectively. The Amide II spectral height and area intensities were from 0.01 to 0.02 and 0.71 to 0.93 AI, respectively. The Amide I to II spectral peak height and area ratios were from 1.86 to 1.88 and 3.68 to 3.79, respectively. Our results show that the non-invasive molecular spectroscopic techniques are capable to detect forage internal protein structure features which are associated with forage chemical properties.

  9. Using non-invasive molecular spectroscopic techniques to detect unique aspects of protein Amide functional groups and chemical properties of modeled forage from different sourced-origins

    Science.gov (United States)

    Ji, Cuiying; Zhang, Xuewei; Yu, Peiqiang

    2016-03-01

    The non-invasive molecular spectroscopic technique-FT/IR is capable to detect the molecular structure spectral features that are associated with biological, nutritional and biodegradation functions. However, to date, few researches have been conducted to use these non-invasive molecular spectroscopic techniques to study forage internal protein structures associated with biodegradation and biological functions. The objectives of this study were to detect unique aspects and association of protein Amide functional groups in terms of protein Amide I and II spectral profiles and chemical properties in the alfalfa forage (Medicago sativa L.) from different sourced-origins. In this study, alfalfa hay with two different origins was used as modeled forage for molecular structure and chemical property study. In each forage origin, five to seven sources were analyzed. The molecular spectral profiles were determined using FT/IR non-invasive molecular spectroscopy. The parameters of protein spectral profiles included functional groups of Amide I, Amide II and Amide I to II ratio. The results show that the modeled forage Amide I and Amide II were centered at 1653 cm- 1 and 1545 cm- 1, respectively. The Amide I spectral height and area intensities were from 0.02 to 0.03 and 2.67 to 3.36 AI, respectively. The Amide II spectral height and area intensities were from 0.01 to 0.02 and 0.71 to 0.93 AI, respectively. The Amide I to II spectral peak height and area ratios were from 1.86 to 1.88 and 3.68 to 3.79, respectively. Our results show that the non-invasive molecular spectroscopic techniques are capable to detect forage internal protein structure features which are associated with forage chemical properties.

  10. The structural acoustic properties of stiffened shells

    DEFF Research Database (Denmark)

    Luan, Yu

    2008-01-01

    . This is important when a number of stiffened plates are combined in a complicated structure composed of many plates. However, whereas the equivalent plate theory is well established there is no similar established theory for stiffened shells. This paper investigates the mechanical and structural acoustic properties...... of curved shells with stiffening ribs. Finite element simulations and experimental data will be compared and discussed....

  11. Structural properties of screened Coulomb balls

    CERN Document Server

    Bonitz, M; Arp, O; Golubnychiy, V; Baumgartner, H; Ludwig, P; Piel, A; Filinov, A

    2005-01-01

    Small three-dimensional strongly coupled charged particles in a spherical confinement potential arrange themselves in a nested shell structure. By means of experiments, computer simulations and theoretical analysis, it is shown that their structural properties depend on the type of interparticle forces. Using an isotropic Yukawa interaction, quantitative agreement for shell radii and occupation is obtained.

  12. Autoclave foam concrete: Structure and properties

    Science.gov (United States)

    Mestnikov, Alexei; Semenov, Semen; Strokova, Valeria; Nelubova, Viktoria

    2016-01-01

    This paper describes the technology and properties of autoclaved foam concrete taking into account practical experience and laboratory studies. The results of study of raw materials and analysis of structure and properties of foam-concrete before and after autoclave treatment are basic in this work. Experimental studies of structure and properties of foam concrete are carried out according to up-to-date methods and equipment on the base of the shared knowledge centers. Results of experimental studies give a deep understanding of properties of raw materials, possible changes and new formations in inner layers of porous material providing the improvement of constructional and operational properties of autoclaved foam concrete. Principal directions of technology enhancement as well as developing of production of autoclave foam concretes under cold-weather conditions in Russia climate are justified.

  13. Validation of a unique concept for a low-cost, lightweight space-deployable antenna structure

    Science.gov (United States)

    Freeland, R. E.; Bilyeu, G. D.; Veal, G. R.

    1993-01-01

    An experiment conducted in the framework of a NASA In-Space Technology Experiments Program based on a concept of inflatable deployable structures is described. The concept utilizes very low inflation pressure to maintain the required geometry on orbit and gravity-induced deflection of the structure precludes any meaningful ground-based demonstrations of functions performance. The experiment is aimed at validating and characterizing the mechanical functional performance of a 14-m-diameter inflatable deployable reflector antenna structure in the orbital operational environment. Results of the experiment are expected to significantly reduce the user risk associated with using large space-deployable antennas by demonstrating the functional performance of a concept that meets the criteria for low-cost, lightweight, and highly reliable space-deployable structures.

  14. Nuclear Magnetic Resonance Structure Shows that the Severe Acute Respiratory Syndrome Coronavirus-Unique Domain Contains a Macrodomain Fold▿

    Science.gov (United States)

    Chatterjee, Amarnath; Johnson, Margaret A.; Serrano, Pedro; Pedrini, Bill; Joseph, Jeremiah S.; Neuman, Benjamin W.; Saikatendu, Kumar; Buchmeier, Michael J.; Kuhn, Peter; Wüthrich, Kurt

    2009-01-01

    The nuclear magnetic resonance (NMR) structure of a central segment of the previously annotated severe acute respiratory syndrome (SARS)-unique domain (SUD-M, for “middle of the SARS-unique domain”) in SARS coronavirus (SARS-CoV) nonstructural protein 3 (nsp3) has been determined. SUD-M(513-651) exhibits a macrodomain fold containing the nsp3 residues 528 to 648, and there is a flexibly extended N-terminal tail with the residues 513 to 527 and a C-terminal flexible tail of residues 649 to 651. As a follow-up to this initial result, we also solved the structure of a construct representing only the globular domain of residues 527 to 651 [SUD-M(527-651)]. NMR chemical shift perturbation experiments showed that SUD-M(527-651) binds single-stranded poly(A) and identified the contact area with this RNA on the protein surface, and electrophoretic mobility shift assays then confirmed that SUD-M has higher affinity for purine bases than for pyrimidine bases. In a further search for clues to the function, we found that SUD-M(527-651) has the closest three-dimensional structure homology with another domain of nsp3, the ADP-ribose-1"-phosphatase nsp3b, although the two proteins share only 5% sequence identity in the homologous sequence regions. SUD-M(527-651) also shows three-dimensional structure homology with several helicases and nucleoside triphosphate-binding proteins, but it does not contain the motifs of catalytic residues found in these structural homologues. The combined results from NMR screening of potential substrates and the structure-based homology studies now form a basis for more focused investigations on the role of the SARS-unique domain in viral infection. PMID:19052085

  15. STRUCTURAL AND THERMOPHYSICAL PROPERTIES OF HARDENING CONCRETE

    Directory of Open Access Journals (Sweden)

    L. Krasulina

    2012-01-01

    Full Text Available Structural and thermophysical properties of thermally treated concrete have been studied in the paper. The paper demonstrates regularities of changes in structural and thermophysical properties of concrete during heat treatment process. It is established that stabilization of coefficient values for heat- and temperature conductivity of concrete corresponds to completion of the process pertaining to intensive formation of the material pore structure and indicates the possibility of transition from the stage of isothermal extraction to the stage of temperature decrease. The obtained results are confirmed by studies of strength growth kinetics of concrete samples.

  16. Structure and Properties of Compressed Borate Glasses

    DEFF Research Database (Denmark)

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

    in a series of borate glasses. Upon isostatic compression, NMR experiments show that the fraction of tetrahedral boron increases, leading to an overall decrease of the molar volume of the network. We correlate these structural changes with changes in elastic moduli from Brillouin scattering experiments......While the influence of thermal history on the structure and properties of glasses has been thoroughly studied in the past century, the influence of pressure history has received considerably less attention. In this study, we investigate the pressure-induced changes in structure and properties...

  17. Finite Element Estimation of Meteorite Structural Properties

    Science.gov (United States)

    Hart, Kenneth Arthur

    2015-01-01

    The goal of the project titled Asteroid Threat Assessment at NASA Ames Research Center is to develop risk assessment tools. The expertise in atmospheric entry in the Entry Systems and Technology Division is being used to describe the complex physics of meteor breakup in the atmosphere. The breakup of a meteor is dependent on its structural properties, including homogeneity of the material. The present work describes an 11-week effort in which a literature survey was carried for structural properties of meteoritic material. In addition, the effect of scale on homogeneity isotropy was studied using a Monte Carlo approach in Nastran. The properties were then in a static structural response simulation of an irregularly-shape meteor (138-scale version of Asteroid Itokawa). Finally, an early plan was developed for doctoral research work at Georgia Tech. in the structural failure fragmentation of meteors.

  18. Identification of material properties of sandwich structure with piezoelectric patches

    Directory of Open Access Journals (Sweden)

    Zemčík R.

    2008-11-01

    Full Text Available The work focuses on light-weight sandwich structures made of carbon-epoxy skins and foam core which have unique bending stiffness compared to conventional materials. The skins are manufactured by vacuum autoclave technology from unidirectional prepregs and the sandwich is then glued together. The resulting material properties of the structure usually differ from those provided by manufacturer or even those obtained from experimental tests on separate materials, which makes computational models unreliable. Therefore, the properties are identified using the combination of experimental analysis of the sandwich with attached piezoelectric transducer and corresponding static and modal finite element analyses. Simple mathematical optimization with repetitive finite element solution is used. The model is then verified by transient analysis when the piezoelectric patch is excited by harmonic signals covering the first two eigen-frequencies and the induced oscillations are measured by laser sensor.

  19. Unique Regulatory Properties of Heterotetrameric Inositol 1,4,5-Trisphosphate Receptors Revealed by Studying Concatenated Receptor Constructs.

    Science.gov (United States)

    Chandrasekhar, Rahul; Alzayady, Kamil J; Wagner, Larry E; Yule, David I

    2016-03-01

    The ability of inositol 1,4,5-trisphosphate receptors (IP3R) to precisely initiate and generate a diverse variety of intracellular Ca(2+) signals is in part mediated by the differential regulation of the three subtypes (R1, R2, and R3) by key functional modulators (IP3, Ca(2+), and ATP). However, the contribution of IP3R heterotetramerization to Ca(2+) signal diversity has largely been unexplored. In this report, we provide the first definitive biochemical evidence of endogenous heterotetramer formation. Additionally, we examine the contribution of individual subtypes within defined concatenated heterotetramers to the shaping of Ca(2+) signals. Under conditions where key regulators of IP3R function are optimal for Ca(2+) release, we demonstrate that individual monomers within heteromeric IP3Rs contributed equally toward generating a distinct 'blended' sensitivity to IP3 that is likely dictated by the unique IP3 binding affinity of the heteromers. However, under suboptimal conditions where [ATP] were varied, we found that one subtype dictated the ATP regulatory properties of heteromers. We show that R2 monomers within a heterotetramer were both necessary and sufficient to dictate the ATP regulatory properties. Finally, the ATP-binding site B in R2 critical for ATP regulation was mutated and rendered non-functional to address questions relating to the stoichiometry of IP3R regulation. Two intact R2 monomers were sufficient to maintain ATP regulation in R2 homotetramers. In summary, we demonstrate that heterotetrameric IP3R do not necessarily behave as the sum of the constituent subunits, and these properties likely extend the versatility of IP3-induced Ca(2+) signaling in cells expressing multiple IP3R isoforms.

  20. Unique cell adhesion and invasion properties of Yersinia enterocolitica O:3, the most frequent cause of human Yersiniosis.

    Science.gov (United States)

    Uliczka, Frank; Pisano, Fabio; Schaake, Julia; Stolz, Tatjana; Rohde, Manfred; Fruth, Angelika; Strauch, Eckhard; Skurnik, Mikael; Batzilla, Julia; Rakin, Alexander; Heesemann, Jürgen; Dersch, Petra

    2011-07-01

    Many enteric pathogens are equipped with multiple cell adhesion factors which are important for host tissue colonization and virulence. Y. enterocolitica, a common food-borne pathogen with invasive properties, uses the surface proteins invasin and YadA for host cell binding and entry. In this study, we demonstrate unique cell adhesion and invasion properties of Y. enterocolitica serotype O:3 strains, the most frequent cause of human yersiniosis, and show that these differences are mainly attributable to variations affecting the function and expression of invasin in response to temperature. In contrast to other enteric Yersinia strains, invasin production in O:3 strains is constitutive and largely enhanced compared to other Y. enterocolitica serotypes, in which invA expression is temperature-regulated and significantly reduced at 37°C. Increase of invasin levels is caused by (i) an IS1667 insertion into the invA promoter region, which includes an additional promoter and RovA and H-NS binding sites, and (ii) a P98S substitution in the invA activator protein RovA rendering the regulator less susceptible to proteolysis. Both variations were shown to influence bacterial colonization in a murine infection model. Furthermore, we found that co-expression of YadA and down-regulation of the O-antigen at 37°C is required to allow efficient internalization by the InvA protein. We conclude that even small variations in the expression of virulence factors can provoke a major difference in the virulence properties of closely related pathogens which may confer better survival or a higher pathogenic potential in a certain host or host environment.

  1. Unique cell adhesion and invasion properties of Yersinia enterocolitica O:3, the most frequent cause of human Yersiniosis.

    Directory of Open Access Journals (Sweden)

    Frank Uliczka

    2011-07-01

    Full Text Available Many enteric pathogens are equipped with multiple cell adhesion factors which are important for host tissue colonization and virulence. Y. enterocolitica, a common food-borne pathogen with invasive properties, uses the surface proteins invasin and YadA for host cell binding and entry. In this study, we demonstrate unique cell adhesion and invasion properties of Y. enterocolitica serotype O:3 strains, the most frequent cause of human yersiniosis, and show that these differences are mainly attributable to variations affecting the function and expression of invasin in response to temperature. In contrast to other enteric Yersinia strains, invasin production in O:3 strains is constitutive and largely enhanced compared to other Y. enterocolitica serotypes, in which invA expression is temperature-regulated and significantly reduced at 37°C. Increase of invasin levels is caused by (i an IS1667 insertion into the invA promoter region, which includes an additional promoter and RovA and H-NS binding sites, and (ii a P98S substitution in the invA activator protein RovA rendering the regulator less susceptible to proteolysis. Both variations were shown to influence bacterial colonization in a murine infection model. Furthermore, we found that co-expression of YadA and down-regulation of the O-antigen at 37°C is required to allow efficient internalization by the InvA protein. We conclude that even small variations in the expression of virulence factors can provoke a major difference in the virulence properties of closely related pathogens which may confer better survival or a higher pathogenic potential in a certain host or host environment.

  2. O'nyong nyong virus molecular determinants of unique vector specificity reside in non-structural protein 3.

    Directory of Open Access Journals (Sweden)

    Kali D Saxton-Shaw

    Full Text Available O'nyong nyong virus (ONNV and Chikungunya virus (CHIKV are two closely related alphaviruses with very different infection patterns in the mosquito, Anopheles gambiae. ONNV is the only alphavirus transmitted by anopheline mosquitoes, but specific molecular determinants of infection of this unique vector specificity remain unidentified. Fifteen distinct chimeric viruses were constructed to evaluate both structural and non-structural regions of the genome and infection patterns were determined through artificial infectious feeds in An. gambiae with each of these chimeras. Only one region, non-structural protein 3 (nsP3, was sufficient to up-regulate infection to rates similar to those seen with parental ONNV. When ONNV non-structural protein 3 (nsP3 replaced nsP3 from CHIKV virus in one of the chimeric viruses, infection rates in An. gambiae went from 0% to 63.5%. No other single gene or viral region addition was able to restore infection rates. Thus, we have shown that a non-structural genome element involved in viral replication is a major element involved in ONNV's unique vector specificity.

  3. O'nyong nyong virus molecular determinants of unique vector specificity reside in non-structural protein 3.

    Science.gov (United States)

    Saxton-Shaw, Kali D; Ledermann, Jeremy P; Borland, Erin M; Stovall, Janae L; Mossel, Eric C; Singh, Amber J; Wilusz, Jeffrey; Powers, Ann M

    2013-01-01

    O'nyong nyong virus (ONNV) and Chikungunya virus (CHIKV) are two closely related alphaviruses with very different infection patterns in the mosquito, Anopheles gambiae. ONNV is the only alphavirus transmitted by anopheline mosquitoes, but specific molecular determinants of infection of this unique vector specificity remain unidentified. Fifteen distinct chimeric viruses were constructed to evaluate both structural and non-structural regions of the genome and infection patterns were determined through artificial infectious feeds in An. gambiae with each of these chimeras. Only one region, non-structural protein 3 (nsP3), was sufficient to up-regulate infection to rates similar to those seen with parental ONNV. When ONNV non-structural protein 3 (nsP3) replaced nsP3 from CHIKV virus in one of the chimeric viruses, infection rates in An. gambiae went from 0% to 63.5%. No other single gene or viral region addition was able to restore infection rates. Thus, we have shown that a non-structural genome element involved in viral replication is a major element involved in ONNV's unique vector specificity.

  4. KLIKK proteases of Tannerella forsythia: putative virulence factors with a unique domain structure

    Science.gov (United States)

    Ksiazek, Miroslaw; Mizgalska, Danuta; Eick, Sigrum; Thøgersen, Ida B.; Enghild, Jan J.; Potempa, Jan

    2015-01-01

    Comparative genomics of virulent Tannerella forsythia ATCC 43037 and a close health-associated relative, Tannerella BU063, revealed, in the latter, the absence of an entire array of genes encoding putative secretory proteases that possess a nearly identical C-terminal domain (CTD) that ends with a -Lys-Leu-Ile-Lys-Lys motif. This observation suggests that these proteins, referred to as KLIKK proteases, may function as virulence factors. Re-sequencing of the loci of the KLIKK proteases found only six genes grouped in two clusters. All six genes were expressed by T. forsythia in routine culture conditions, although at different levels. More importantly, a transcript of each gene was detected in gingival crevicular fluid (GCF) from periodontitis sites infected with T. forsythia indicating that the proteases are expressed in vivo. In each protein, a protease domain was flanked by a unique N-terminal profragment and a C-terminal extension ending with the CTD. Partially purified recombinant proteases showed variable levels of proteolytic activity in zymography gels and toward protein substrates, including collagen, gelatin, elastin, and casein. Taken together, these results indicate that the pathogenic strain of T. forsythia secretes active proteases capable of degrading an array of host proteins, which likely represents an important pathogenic feature of this bacterium. PMID:25954253

  5. KLIKK proteases of Tannerella forsythia: putative virulence factors with a unique domain structure

    Directory of Open Access Journals (Sweden)

    Miroslaw eKsiazek

    2015-04-01

    Full Text Available Comparative genomics of virulent Tannerella forsythia ATCC 43037 and a close health-associated relative, Tannerella BU063, revealed, in the latter, the absence of an entire array of genes encoding putative secretory proteases that possess a nearly identical C-terminal domain (CTD that ends with a -Lys-Leu-Ile-Lys-Lys motif. This observation suggests that these proteins, referred to as KLIKK proteases, may function as virulence factors. Re-sequencing of the loci of the KLIKK proteases found only six genes grouped in two clusters. All six genes were expressed by T. forsythia in routine culture conditions, although at different levels. More importantly, a transcript of each gene was detected in gingival crevicular fluid (GCF from periodontitis sites infected with T. forsythia indicating that the proteases are expressed in vivo. In each protein, a protease domain was flanked by a unique N-terminal profragment and a C-terminal extension ending with the CTD. Partially purified recombinant proteases showed variable levels of proteolytic activity in zymography gels and toward protein substrates, including collagen, gelatin, elastin, and casein. Taken together, these results indicate that the pathogenic strain of T. forsythia secretes active proteases capable of degrading an array of host proteins, which likely represents an important pathogenic feature of this bacterium.

  6. KLIKK proteases of Tannerella forsythia: putative virulence factors with a unique domain structure.

    Science.gov (United States)

    Ksiazek, Miroslaw; Mizgalska, Danuta; Eick, Sigrum; Thøgersen, Ida B; Enghild, Jan J; Potempa, Jan

    2015-01-01

    Comparative genomics of virulent Tannerella forsythia ATCC 43037 and a close health-associated relative, Tannerella BU063, revealed, in the latter, the absence of an entire array of genes encoding putative secretory proteases that possess a nearly identical C-terminal domain (CTD) that ends with a -Lys-Leu-Ile-Lys-Lys motif. This observation suggests that these proteins, referred to as KLIKK proteases, may function as virulence factors. Re-sequencing of the loci of the KLIKK proteases found only six genes grouped in two clusters. All six genes were expressed by T. forsythia in routine culture conditions, although at different levels. More importantly, a transcript of each gene was detected in gingival crevicular fluid (GCF) from periodontitis sites infected with T. forsythia indicating that the proteases are expressed in vivo. In each protein, a protease domain was flanked by a unique N-terminal profragment and a C-terminal extension ending with the CTD. Partially purified recombinant proteases showed variable levels of proteolytic activity in zymography gels and toward protein substrates, including collagen, gelatin, elastin, and casein. Taken together, these results indicate that the pathogenic strain of T. forsythia secretes active proteases capable of degrading an array of host proteins, which likely represents an important pathogenic feature of this bacterium.

  7. Large-scale characterization of natural ligands explains the unique gluten-binding properties of HLA-DQ2.

    Science.gov (United States)

    Stepniak, Dariusz; Wiesner, Martina; de Ru, Arnoud H; Moustakas, Antonis K; Drijfhout, Jan Wouter; Papadopoulos, George K; van Veelen, Peter A; Koning, Frits

    2008-03-01

    Celiac disease is an enteropathy caused by intolerance to dietary gluten. The disorder is strongly associated with DQA1*0501/DQB1*0201 (HLA-DQ2) as approximately 95% of celiac patients express this molecule. HLA-DQ2 has unique Ag-binding properties that allow it to present a diverse set of gluten peptides to gluten-reactive CD4+ T cells so instigating an inflammatory reaction. Previous work has indicated that the presence of negatively charged amino acids within gluten peptides is required for specific binding. This, however, only partly explains the scale of the interaction. We have now characterized 432 natural ligands of HLA-DQ2 representing length variants of 155 distinct sequences. The sequences were aligned and the binding cores were inferred. Analysis of the amino acid distribution of these cores demonstrated that negatively charged residues in HLA-DQ2-bound peptides are favored at virtually all positions. This contrasts with a more restricted presence of such amino acids in T cell epitopes from gluten. Yet, HLA-DQ2 was also found to display a strong preference for proline at several anchor and nonanchor positions that largely match the position of proline in gluten T cell epitopes. Consequently, the bias for proline at p6 and p8 facilitates the enzymatic conversion of glutamine into glutamic acid in gluten peptides at p4 and p6, two important anchor sites. These observations provide new insights in the unique ability of HLA-DQ2 to bind a large repertoire of glutamine- and proline-rich gluten peptides. This knowledge may be an important asset in the development of future treatment strategies.

  8. Creating Imaginative Worlds: Unique Details and Structure in Norma Fox Mazer's Young Adult Fiction.

    Science.gov (United States)

    Angel, Ann

    2001-01-01

    Discusses how writer Norma Fox Mazer has helped many readers make the leap between reality and imagination simply in the way she handles details in the lives of her characters. Explores the ideas of communicating with detail, experimenting with structure, and playing with time in crucial scenes. (SG)

  9. CDK1 structures reveal conserved and unique features of the essential cell cycle CDK

    Science.gov (United States)

    Brown, Nicholas R.; Korolchuk, Svitlana; Martin, Mathew P.; Stanley, Will A.; Moukhametzianov, Rouslan; Noble, Martin E. M.; Endicott, Jane A.

    2015-04-01

    CDK1 is the only essential cell cycle CDK in human cells and is required for successful completion of M-phase. It is the founding member of the CDK family and is conserved across all eukaryotes. Here we report the crystal structures of complexes of CDK1-Cks1 and CDK1-cyclin B-Cks2. These structures confirm the conserved nature of the inactive monomeric CDK fold and its ability to be remodelled by cyclin binding. Relative to CDK2-cyclin A, CDK1-cyclin B is less thermally stable, has a smaller interfacial surface, is more susceptible to activation segment dephosphorylation and shows differences in the substrate sequence features that determine activity. Both CDK1 and CDK2 are potential cancer targets for which selective compounds are required. We also describe the first structure of CDK1 bound to a potent ATP-competitive inhibitor and identify aspects of CDK1 structure and plasticity that might be exploited to develop CDK1-selective inhibitors.

  10. Creating Imaginative Worlds: Unique Details and Structure in Norma Fox Mazer's Young Adult Fiction.

    Science.gov (United States)

    Angel, Ann

    2001-01-01

    Discusses how writer Norma Fox Mazer has helped many readers make the leap between reality and imagination simply in the way she handles details in the lives of her characters. Explores the ideas of communicating with detail, experimenting with structure, and playing with time in crucial scenes. (SG)

  11. Unique Path Partitions

    DEFF Research Database (Denmark)

    Bessenrodt, Christine; Olsson, Jørn Børling; Sellers, James A.

    2013-01-01

    We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions.......We give a complete classification of the unique path partitions and study congruence properties of the function which enumerates such partitions....

  12. Syndecans as cell surface receptors: Unique structure equates with functional diversity

    DEFF Research Database (Denmark)

    Choi, Youngsil; Chung, Heesung; Jung, Heyjung

    2011-01-01

    An increasing number of functions for syndecan cell surface heparan sulfate proteoglycans have been proposed over the last decade. Moreover, aberrant syndecan regulation has been found to play a critical role in multiple pathologies, including cancers, as well as wound healing and inflammation. A...... glycosaminoglycan chains, especially heparan sulfate. This heterodisperse polysaccharide has the potential to interact with many ligands from diverse protein families. Here, we relate the structural features of syndecans to some of their known functions....

  13. Structure Property Relationships of Carboxylic Acid Isosteres.

    Science.gov (United States)

    Lassalas, Pierrik; Gay, Bryant; Lasfargeas, Caroline; James, Michael J; Tran, Van; Vijayendran, Krishna G; Brunden, Kurt R; Kozlowski, Marisa C; Thomas, Craig J; Smith, Amos B; Huryn, Donna M; Ballatore, Carlo

    2016-04-14

    The replacement of a carboxylic acid with a surrogate structure, or (bio)-isostere, is a classical strategy in medicinal chemistry. The general underlying principle is that by maintaining the features of the carboxylic acid critical for biological activity, but appropriately modifying the physicochemical properties, improved analogs may result. In this context, a systematic assessment of the physicochemical properties of carboxylic acid isosteres would be desirable to enable more informed decisions of potential replacements to be used for analog design. Herein we report the structure-property relationships (SPR) of 35 phenylpropionic acid derivatives, in which the carboxylic acid moiety is replaced with a series of known isosteres. The data set generated provides an assessment of the relative impact on the physicochemical properties that these replacements may have compared to the carboxylic acid analog. As such, this study presents a framework for how to rationally apply isosteric replacements of the carboxylic acid functional group.

  14. Electronic Properties in a Hierarchical Multilayer Structure

    Institute of Scientific and Technical Information of China (English)

    ZHU Chen-Ping; XIONG Shi-Jie

    2001-01-01

    We investigate electronic properties of a hierarchical multilayer structure consisting of stacking of barriers and wells. The structure is formed in a sequence of generations, each of which is constructed with the same pattern but with the previous generation as the basic building blocks. We calculate the transmission spectrum which shows the multifractal behavior for systems with large generation index. From the analysis of the average resistivity and the multifractal structure of the wavefunctions, we show that there exist different types of states exhibiting extended, localized and intermediate characteristics. The degree of localization is sensitive to the variation of the structural parameters.Suggestion of the possible experimental realization is discussed.

  15. Euglena gracilis ascorbate peroxidase forms an intramolecular dimeric structure: its unique molecular characterization.

    Science.gov (United States)

    Ishikawa, Takahiro; Tajima, Naoko; Nishikawa, Hitoshi; Gao, Yongshun; Rapolu, Madhusudhan; Shibata, Hitoshi; Sawa, Yoshihiro; Shigeoka, Shigeru

    2010-02-09

    Euglena gracilis lacks a catalase and contains a single APX (ascorbate peroxidase) and enzymes related to the redox cycle of ascorbate in the cytosol. In the present study, a full-length cDNA clone encoding the Euglena APX was isolated and found to contain an open reading frame encoding a protein of 649 amino acids with a calculated molecular mass of 70.5 kDa. Interestingly, the enzyme consisted of two entirely homologous catalytic domains, designated APX-N and APX-C, and an 102 amino acid extension in the N-terminal region, which had a typical class II signal proposed for plastid targeting in Euglena. A computer-assisted analysis indicated a novel protein structure with an intramolecular dimeric structure. The analysis of cell fractionation showed that the APX protein is distributed in the cytosol, but not the plastids, suggesting that Euglena APX becomes mature in the cytosol after processing of the precursor. The kinetics of the recombinant mature FL (full-length)-APX and the APX-N and APX-C domains with ascorbate and H2O2 were almost the same as that of the native enzyme. However, the substrate specificity of the mature FL-APX and the native enzyme was different from that of APX-N and APX-C. The mature FL-APX, but not the truncated forms, could reduce alkyl hydroperoxides, suggesting that the dimeric structure is correlated with substrate recognition. In Euglena cells transfected with double-stranded RNA, the silencing of APX expression resulted in a significant increase in the cellular level of H2O2, indicating the physiological importance of APX to the metabolism of H2O2.

  16. Strong guest binding by cyclodextrin hosts in competing nonpolar solvents and the unique crystalline structure.

    Science.gov (United States)

    Kida, Toshiyuki; Iwamoto, Takuya; Fujino, Yoshinori; Tohnai, Norimitsu; Miyata, Mikiji; Akashi, Mitsuru

    2011-09-02

    6-O-Modified β-cyclodextrins, such as heptakis(6-O-triisopropylsilyl)-β-cyclodextrin (TIPS-β-CD) and heptakis(6-O-tert-butyldimethylsilyl)-β-cyclodextrin (TBDMS-β-CD), formed 2:1 inclusion complexes with pyrene in benzene and cyclohexane with high association constants. The X-ray crystalline structure of the TIPS-β-CD-pyrene complex obtained from the benzene solution showed that one pyrene molecule was incorporated in the form of a sandwich-type complex with two benzene molecules within the cavity of the dimer formed by two TIPS-β-CD molecules.

  17. Structural, Bioinformatic, and In Vivo Analyses of Two Treponema pallidum Lipoproteins Reveal a Unique TRAP Transporter

    Energy Technology Data Exchange (ETDEWEB)

    Deka, Ranjit K.; Brautigam, Chad A.; Goldberg, Martin; Schuck, Peter; Tomchick, Diana R.; Norgard, Michael V. (NIH); (UTSMC)

    2012-05-25

    Treponema pallidum, the bacterial agent of syphilis, is predicted to encode one tripartite ATP-independent periplasmic transporter (TRAP-T). TRAP-Ts typically employ a periplasmic substrate-binding protein (SBP) to deliver the cognate ligand to the transmembrane symporter. Herein, we demonstrate that the genes encoding the putative TRAP-T components from T. pallidum, tp0957 (the SBP), and tp0958 (the symporter), are in an operon with an uncharacterized third gene, tp0956. We determined the crystal structure of recombinant Tp0956; the protein is trimeric and perforated by a pore. Part of Tp0956 forms an assembly similar to those of 'tetratricopeptide repeat' (TPR) motifs. The crystal structure of recombinant Tp0957 was also determined; like the SBPs of other TRAP-Ts, there are two lobes separated by a cleft. In these other SBPs, the cleft binds a negatively charged ligand. However, the cleft of Tp0957 has a strikingly hydrophobic chemical composition, indicating that its ligand may be substantially different and likely hydrophobic. Analytical ultracentrifugation of the recombinant versions of Tp0956 and Tp0957 established that these proteins associate avidly. This unprecedented interaction was confirmed for the native molecules using in vivo cross-linking experiments. Finally, bioinformatic analyses suggested that this transporter exemplifies a new subfamily of TPATs (TPR-protein-associated TRAP-Ts) that require the action of a TPR-containing accessory protein for the periplasmic transport of a potentially hydrophobic ligand(s).

  18. Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map.

    Science.gov (United States)

    Jeong, WooSeok; Lim, Dae-Woon; Kim, Sungjune; Harale, Aadesh; Yoon, Minyoung; Suh, Myunghyun Paik; Kim, Jihan

    2017-07-25

    Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure-property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure-property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure-property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure-property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.

  19. The biomechanical and structural properties of CS2 fimbriae

    CERN Document Server

    Mortezaei, Narges; Zakrisson, Johan; Bullitt, Esther; Andersson, Magnus

    2015-01-01

    Enterotoxigenic Escherichia coli (ETEC) are a major cause of diarrhea worldwide, and infection of children in underdeveloped countries often leads to high mortality rates. Isolated ETEC express a plethora of colonization factors (fimbriae/pili), of which CFA/I and CFA/II that are assembled via the alternate chaperone pathway (ACP), are amongst the most common. Fimbriae are filamentous structures, whose shafts are primarily composed of helically arranged single pilin-protein subunits, with a unique biomechanical capability allowing them to unwind and rewind. A sustained ETEC infection, under adverse conditions of dynamic shear forces, is primarily attributed to this biomechanical feature of ETEC fimbriae. Recent understandings about the role of fimbriae as virulence factors are pointing to an evolutionary adaptation of their structural and biomechanical features. In this work, we investigated the biophysical properties of CS2 fimbriae from the CFA/II group. Homology modelling its major structural subunit CotA ...

  20. Structure of the Membrane-tethering GRASP Domain Reveals a Unique PDZ Ligand Interaction That Mediates Golgi Biogenesis

    Energy Technology Data Exchange (ETDEWEB)

    S Truschel; D Sengupta; A Foote; A Heroux; M Macbeth; A Linstedt

    2011-12-31

    Biogenesis of the ribbon-like membrane network of the mammalian Golgi requires membrane tethering by the conserved GRASP domain in GRASP65 and GRASP55, yet the tethering mechanism is not fully understood. Here, we report the crystal structure of the GRASP55 GRASP domain, which revealed an unusual arrangement of two tandem PDZ folds that more closely resemble prokaryotic PDZ domains. Biochemical and functional data indicated that the interaction between the ligand-binding pocket of PDZ1 and an internal ligand on PDZ2 mediates the GRASP self-interaction, and structural analyses suggest that this occurs via a unique mode of internal PDZ ligand recognition. Our data uncover the structural basis for ligand specificity and provide insight into the mechanism of GRASP-dependent membrane tethering of analogous Golgi cisternae.

  1. Structure of the Membrane-tethering GRASP Domain Reveals a Unique PDZ Ligand Interaction That Mediates Golgi Biogenesis

    Energy Technology Data Exchange (ETDEWEB)

    Truschel, S.T.; Heroux, A.; Sengupta, D.; Foote, A.; Macbeth, M. R.; Linstedt, A. D.

    2011-06-10

    Biogenesis of the ribbon-like membrane network of the mammalian Golgi requires membrane tethering by the conserved GRASP domain in GRASP65 and GRASP55, yet the tethering mechanism is not fully understood. Here, we report the crystal structure of the GRASP55 GRASP domain, which revealed an unusual arrangement of two tandem PDZ folds that more closely resemble prokaryotic PDZ domains. Biochemical and functional data indicated that the interaction between the ligand-binding pocket of PDZ1 and an internal ligand on PDZ2 mediates the GRASP self-interaction, and structural analyses suggest that this occurs via a unique mode of internal PDZ ligand recognition. Our data uncover the structural basis for ligand specificity and provide insight into the mechanism of GRASP-dependent membrane tethering of analogous Golgi cisternae.

  2. Novel Fluorinated Indanone, Tetralone and Naphthone Derivatives: Synthesis and Unique Structural Features

    Directory of Open Access Journals (Sweden)

    Joseph C. Sloop

    2012-02-01

    Full Text Available Several fluorinated and trifluoromethylated indanone, tetralone and naphthone derivatives have been prepared via Claisen condensations and selective fluorinations in yields ranging from 22–60%. In addition, we report the synthesis of new, selectively fluorinated bindones in yields ranging from 72–92%. Of particular interest is the fluorination and trifluoroacetylation regiochemistry observed in these fluorinated products. We also note unusual transformations including a novel one pot, dual trifluoroacetylation, trifluoroacetylnaphthone synthesis via a deacetylation as well as an acetyl-trifluoroacetyl group exchange. Solid-state structural features exhibited by these compounds were investigated using crystallographic methods. Crystallographic results, supported by spectroscopic data, show that trifluoroacetylated ketones prefer a chelated cis-enol form whereas fluorinated bindone products exist primarily as the cross-conjugated triketo form.

  3. Structure-Property Relations in Nonferrous Metals

    Science.gov (United States)

    Russell, Alan; Loong Lee, Kok

    2005-05-01

    A long-awaited text that fills the void in non-ferrous metallurgy literature While most undergraduate metallurgy textbooks focus on iron, the most commercially important metallic element, Structure-Property Relations in Nonferrous Metals is a comprehensive textbook covering the remaining eighty-two nonferrous metals. Designed to be readily accessible to materials engineering students at all academic levels, the text describes the relationships between the atomic-, crystal-, and micro-structures of nonferrous metals, and such physical behaviors as strength, ductility, electrical conductivity, and corrosion. In order to capture and retain students' interest, the authors maintain a strong focus on practical application. Each chapter supplements fundamental concepts with engaging examples from actual engineering case studies and industrial projects, directly relating content to real-world application. Part One describes the general concepts of crystal- and micro-structures and the implications of these structures for the mechanical, thermal, and electronic properties of nonferrous metals, intermetallic compounds, and metal matrix composites. Chapters focus on such relevant topics as: Point, line, and planar defects and their effects on a material's properties Dislocations and strengthening mechanisms Fracture and fatigue Strain rate effects and creep Deviations from classic crystallinity Processing methods Composites and intermetallic compounds Part Two builds on Part One by exploring how the concepts presented define the properties of a particular metallic element and its alloys, and how these properties contribute to the engineering uses of each nonferrous metal. An accompanying ftp site contains homework problems, appendices, bibliographies, and tables of data indicating the nations producing metallic elements and the quantities produced. Structure-Property Relations in Nonferrous Metals is a valuable reference for both students in undergraduate metallurgy courses

  4. Poly(ADP-ribose)--a unique natural polymer structural features, biological role and approaches to the chemical synthesis.

    Science.gov (United States)

    Drenichev, Mikhail S; Mikhailov, Sergey N

    2015-01-01

    Poly(ADP-ribose) (PAR) is a natural polymer, taking part in numerous important cellular processes. Several enzymes are involved in biosynthesis and degradation of PAR. One of them, poly(ADP-ribose)polymerase-1 (PARP-1) is considered to be a perspective target for the design of new drugs, affecting PAR metabolism. The structure of PAR was established by enzymatic hydrolysis and further analysis of the products, but total chemical synthesis of PAR hasn't been described yet. Several approaches have been developed on the way to chemical synthesis of this unique biopolymer.

  5. Weak Genetic Structure in Northern African Dromedary Camels Reflects Their Unique Evolutionary History

    Science.gov (United States)

    Cherifi, Youcef Amine; Gaouar, Suheil Bechir Semir; Guastamacchia, Rosangela; El-Bahrawy, Khalid Ahmed; Abushady, Asmaa Mohammed Aly; Sharaf, Abdoallah Aboelnasr; Harek, Derradji; Lacalandra, Giovanni Michele; Saïdi-Mehtar, Nadhira

    2017-01-01

    Knowledge on genetic diversity and structure of camel populations is fundamental for sustainable herd management and breeding program implementation in this species. Here we characterized a total of 331 camels from Northern Africa, representative of six populations and thirteen Algerian and Egyptian geographic regions, using 20 STR markers. The nineteen polymorphic loci displayed an average of 9.79 ± 5.31 alleles, ranging from 2 (CVRL8) to 24 (CVRL1D). Average He was 0.647 ± 0.173. Eleven loci deviated significantly from Hardy-Weinberg proportions (P<0.05), due to excess of homozygous genotypes in all cases except one (CMS18). Distribution of genetic diversity along a weak geographic gradient as suggested by network analysis was not supported by either unsupervised and supervised Bayesian clustering. Traditional extensive/nomadic herding practices, together with the historical use as a long-range beast of burden and its peculiar evolutionary history, with domestication likely occurring from a bottlenecked and geographically confined wild progenitor, may explain the observed genetic patterns. PMID:28103238

  6. Structure of CARDS toxin, a unique ADP-ribosylating and vacuolating cytotoxin from Mycoplasma pneumoniae.

    Science.gov (United States)

    Becker, Argentina; Kannan, T R; Taylor, Alexander B; Pakhomova, Olga N; Zhang, Yanfeng; Somarajan, Sudha R; Galaleldeen, Ahmad; Holloway, Stephen P; Baseman, Joel B; Hart, P John

    2015-04-21

    Mycoplasma pneumoniae (Mp) infections cause tracheobronchitis and "walking" pneumonia, and are linked to asthma and other reactive airway diseases. As part of the infectious process, the bacterium expresses a 591-aa virulence factor with both mono-ADP ribosyltransferase (mART) and vacuolating activities known as Community-Acquired Respiratory Distress Syndrome Toxin (CARDS TX). CARDS TX binds to human surfactant protein A and annexin A2 on airway epithelial cells and is internalized, leading to a range of pathogenetic events. Here we present the structure of CARDS TX, a triangular molecule in which N-terminal mART and C-terminal tandem β-trefoil domains associate to form an overall architecture distinct from other well-recognized ADP-ribosylating bacterial toxins. We demonstrate that CARDS TX binds phosphatidylcholine and sphingomyelin specifically over other membrane lipids, and that cell surface binding and internalization activities are housed within the C-terminal β-trefoil domain. The results enhance our understanding of Mp pathogenicity and suggest a novel avenue for the development of therapies to treat Mp-associated asthma and other acute and chronic airway diseases.

  7. Extensive genetic diversity, unique population structure and evidence of genetic exchange in the sexually transmitted parasite Trichomonas vaginalis.

    Directory of Open Access Journals (Sweden)

    Melissa D Conrad

    Full Text Available Trichomonas vaginalis is the causative agent of human trichomoniasis, the most common non-viral sexually transmitted infection world-wide. Despite its prevalence, little is known about the genetic diversity and population structure of this haploid parasite due to the lack of appropriate tools. The development of a panel of microsatellite makers and SNPs from mining the parasite's genome sequence has paved the way to a global analysis of the genetic structure of the pathogen and association with clinical phenotypes.Here we utilize a panel of T. vaginalis-specific genetic markers to genotype 235 isolates from Mexico, Chile, India, Australia, Papua New Guinea, Italy, Africa and the United States, including 19 clinical isolates recently collected from 270 women attending New York City sexually transmitted disease clinics. Using population genetic analysis, we show that T. vaginalis is a genetically diverse parasite with a unique population structure consisting of two types present in equal proportions world-wide. Parasites belonging to the two types (type 1 and type 2 differ significantly in the rate at which they harbor the T. vaginalis virus, a dsRNA virus implicated in parasite pathogenesis, and in their sensitivity to the widely-used drug, metronidazole. We also uncover evidence of genetic exchange, indicating a sexual life-cycle of the parasite despite an absence of morphologically-distinct sexual stages.Our study represents the first robust and comprehensive evaluation of global T. vaginalis genetic diversity and population structure. Our identification of a unique two-type structure, and the clinically relevant phenotypes associated with them, provides a new dimension for understanding T. vaginalis pathogenesis. In addition, our demonstration of the possibility of genetic exchange in the parasite has important implications for genetic research and control of the disease.

  8. Property segment and REIT capital structure

    NARCIS (Netherlands)

    Ertugrul, M.; Giambona, E.

    2011-01-01

    This paper relies on an increasing number of industry equilibrium studies linking a firm to its industry peers to help explain the observed REIT capital structure variation within property segments beyond what is possible with the traditional partial equilibrium trade-off and pecking order theories,

  9. Property segment and REIT capital structure

    NARCIS (Netherlands)

    Ertugrul, M.; Giambona, E.

    2008-01-01

    This paper relies on an increasing number of industry equilibrium studies linking a firm to its industry peers to help ; explain the observed REIT capital structure variation within property segments beyond what is possible with the ; traditional partial equilibrium trade-off and pecking order theor

  10. Structure, chemistry, and properties of mineral nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Waychunas, G.A.; Zhang, H.; Gilbert, B.

    2008-12-02

    Nanoparticle properties can depart markedly from their bulk analog materials, including large differences in chemical reactivity, molecular and electronic structure, and mechanical behavior. The greatest changes are expected at the smallest sizes, e.g. 10 nm and below, where surface effects are expected to dominate bonding, shape and energy considerations. The precise chemistry at nanoparticle interfaces can have a profound effect on structure, phase transformations, strain, and reactivity. Certain phases may exist only as nanoparticles, requiring transformations in chemistry, stoichiometry and structure with evolution to larger sizes. In general, mineralogical nanoparticles have been little studied.

  11. Nanocomposites: synthesis, structure, properties and new application opportunities

    Directory of Open Access Journals (Sweden)

    Pedro Henrique Cury Camargo

    2009-03-01

    Full Text Available Nanocomposites, a high performance material exhibit unusual property combinations and unique design possibilities. With an estimated annual growth rate of about 25% and fastest demand to be in engineering plastics and elastomers, their potential is so striking that they are useful in several areas ranging from packaging to biomedical applications. In this unified overview the three types of matrix nanocomposites are presented underlining the need for these materials, their processing methods and some recent results on structure, properties and potential applications, perspectives including need for such materials in future space mission and other interesting applications together with market and safety aspects. Possible uses of natural materials such as clay based minerals, chrysotile and lignocellulosic fibers are highlighted. Being environmentally friendly, applications of nanocomposites offer new technology and business opportunities for several sectors of the aerospace, automotive, electronics and biotechnology industries.

  12. Silver Matrix Composites - Structure and Properties

    Directory of Open Access Journals (Sweden)

    Wieczorek J.

    2016-03-01

    Full Text Available Phase compositions of composite materials determine their performance as well as physical and mechanical properties. Depending on the type of applied matrix and the kind, amount and morphology of the matrix reinforcement, it is possible to shape the material properties so that they meet specific operational requirements. In the paper, results of investigations on silver alloy matrix composites reinforced with ceramic particles are presented. The investigations enabled evaluation of hardness, tribological and mechanical properties as well as the structure of produced materials. The matrix of composite material was an alloy of silver and aluminium, magnesium and silicon. As the reinforcing phase, 20-60 μm ceramic particles (SiC, SiO2, Al2O3 and Cs were applied. The volume fraction of the reinforcing phase in the composites was 10%. The composites were produced using the liquid phase (casting technology, followed by plastic work (the KOBO method. The mechanical and tribological properties were analysed for plastic work-subjected composites. The mechanical properties were assessed based on a static tensile and hardness tests. The tribological properties were investigated under dry sliding conditions. The analysis of results led to determination of effects of the composite production technology on their performance. Moreover, a relationship between the type of reinforcing phase and the mechanical and tribological properties was established.

  13. Structural and Magnetic Properties of Trigonal Iron

    CERN Document Server

    Fox, S

    1995-01-01

    First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement with experiment for both the bcc and fcc structures. We find however, that in extracting these quantities great care must be taken in interpreting numerical fits to the calculated total energies. In addition, the results for bulk iron give insight into the properties of thin iron films. Thin films grown on substrates with mismatched lattice constants often have non-cubic symmetry. If they are thicker than a few monolayers their electronic structure is similar to a bulk material with an appropriately distorted geometry, as in our trigonal calculations. We recast our bulk results in terms of an iron film grown on the (111) surface of an fcc substrate, and find the predicted strain energies and moments accurately reflect the trends for iron growth on a variety of substrates.

  14. Structure and Properties of Amorphous Transparent Conducting Oxides

    Science.gov (United States)

    Medvedeva, Julia

    Driven by technological appeal, the research area of amorphous oxide semiconductors has grown tremendously since the first demonstration of the unique properties of amorphous indium oxide more than a decade ago. Today, amorphous oxides, such as a-ITO, a-IZO, a-IGZO, or a-ZITO, exhibit the optical, electrical, thermal, and mechanical properties that are comparable or even superior to those possessed by their crystalline counterparts, pushing the latter out of the market. Large-area uniformity, low-cost low-temperature deposition, high carrier mobility, optical transparency, and mechanical flexibility make these materials appealing for next-generation thin-film electronics. Yet, the structural variations associated with crystalline-to-amorphous transition as well as their role in carrier generation and transport properties of these oxides are far from being understood. Although amorphous oxides lack grain boundaries, factors like (i) size and distribution of nanocrystalline inclusions; (ii) spatial distribution and clustering of incorporated cations in multicomponent oxides; (iii) formation of trap defects; and (iv) piezoelectric effects associated with internal strains, will contribute to electron scattering. In this work, ab-initio molecular dynamics (MD) and accurate density-functional approaches are employed to understand how the properties of amorphous ternary and quaternary oxides depend on quench rates, cation compositions, and oxygen stoichiometries. The MD results, combined with thorough experimental characterization, reveal that interplay between the local and long-range structural preferences of the constituent oxides gives rise to a complex composition-dependent structural behavior in the amorphous oxides. The proposed network models of metal-oxygen polyhedra help explain the observed intriguing electrical and optical properties in In-based oxides and suggest ways to broaden the phase space of amorphous oxide semiconductors with tunable properties. The

  15. Crystal structure of lactose permease in complex with an affinity inactivator yields unique insight into sugar recognition

    Energy Technology Data Exchange (ETDEWEB)

    Chaptal, Vincent; Kwon, Seunghyug; Sawaya, Michael R.; Guan, Lan; Kaback, H. Ronald; Abramson, Jeff (UCLA); (TTU)

    2011-08-29

    Lactose permease of Escherichia coli (LacY) with a single-Cys residue in place of A122 (helix IV) transports galactopyranosides and is specifically inactivated by methanethiosulfonyl-galactopyranosides (MTS-gal), which behave as unique suicide substrates. In order to study the mechanism of inactivation more precisely, we solved the structure of single-Cys122 LacY in complex with covalently bound MTS-gal. This structure exhibits an inward-facing conformation similar to that observed previously with a slight narrowing of the cytoplasmic cavity. MTS-gal is bound covalently, forming a disulfide bond with C122 and positioned between R144 and W151. E269, a residue essential for binding, coordinates the C-4 hydroxyl of the galactopyranoside moiety. The location of the sugar is in accord with many biochemical studies.

  16. Crystal structure of lactose permease in complex with an affinity inactivator yields unique insight into sugar recognition.

    Science.gov (United States)

    Chaptal, Vincent; Kwon, Seunghyug; Sawaya, Michael R; Guan, Lan; Kaback, H Ronald; Abramson, Jeff

    2011-06-07

    Lactose permease of Escherichia coli (LacY) with a single-Cys residue in place of A122 (helix IV) transports galactopyranosides and is specifically inactivated by methanethiosulfonyl-galactopyranosides (MTS-gal), which behave as unique suicide substrates. In order to study the mechanism of inactivation more precisely, we solved the structure of single-Cys122 LacY in complex with covalently bound MTS-gal. This structure exhibits an inward-facing conformation similar to that observed previously with a slight narrowing of the cytoplasmic cavity. MTS-gal is bound covalently, forming a disulfide bond with C122 and positioned between R144 and W151. E269, a residue essential for binding, coordinates the C-4 hydroxyl of the galactopyranoside moiety. The location of the sugar is in accord with many biochemical studies.

  17. Enabling cell-cell communication via nanopore formation: structure, function and localization of the unique cell wall amidase AmiC2 of Nostoc punctiforme.

    Science.gov (United States)

    Büttner, Felix M; Faulhaber, Katharina; Forchhammer, Karl; Maldener, Iris; Stehle, Thilo

    2016-04-01

    To orchestrate a complex life style in changing environments, the filamentous cyanobacterium Nostoc punctiforme facilitates communication between neighboring cells through septal junction complexes. This is achieved by nanopores that perforate the peptidoglycan (PGN) layer and traverse the cell septa. The N-acetylmuramoyl-l-alanine amidase AmiC2 (Npun_F1846; EC 3.5.1.28) in N. punctiforme generates arrays of such nanopores in the septal PGN, in contrast to homologous amidases that mediate daughter cell separation after cell division in unicellular bacteria. Nanopore formation is therefore a novel property of AmiC homologs. Immunofluorescence shows that native AmiC2 localizes to the maturing septum. The high-resolution crystal structure (1.12 Å) of its catalytic domain (AmiC2-cat) differs significantly from known structures of cell splitting and PGN recycling amidases. A wide and shallow binding cavity allows easy access of the substrate to the active site, which harbors an essential zinc ion. AmiC2-cat exhibits strong hydrolytic activity in vitro. A single point mutation of a conserved glutamate near the zinc ion results in total loss of activity, whereas zinc removal leads to instability of AmiC2-cat. An inhibitory α-helix, as found in the Escherichia coli AmiC(E. coli) structure, is absent. Taken together, our data provide insight into the cell-biological, biochemical and structural properties of an unusual cell wall lytic enzyme that generates nanopores for cell-cell communication in multicellular cyanobacteria. The novel structural features of the catalytic domain and the unique biological function of AmiC2 hint at mechanisms of action and regulation that are distinct from other amidases. The AmiC2-cat structure has been deposited in the Protein Data Bank under accession number 5EMI. © 2016 Federation of European Biochemical Societies.

  18. Structural properties of small rhodium clusters

    Science.gov (United States)

    Soon, Yee Yeen; Lim, Thong Leng; Yoon, Tiem Leong

    2015-04-01

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

  19. Structural properties of small rhodium clusters

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-04-24

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

  20. Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties

    Science.gov (United States)

    Qu, Yuanju; Pan, Hui; Kwok, Chi Tat

    2016-09-01

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely used from nanodevices to energy harvesting/storage because of their tunable physical and chemical properties. In this work, we systematically investigate the effects of hydrogenation on the structural, electronic, magnetic, and catalytic properties of 33 TMDs based on first-principles calculations. We find that the stable phases of TMD monolayers can transit from 1T to 2H phase or vice versa upon the hydrogenation. We show that the hydrogenation can switch their magnetic and electronic states accompanying with the phase transition. The hydrogenation can tune the magnetic states of TMDs among non-, ferro, para-, and antiferro-magnetism and their electronic states among semiconductor, metal, and half-metal. We further show that, out of 33 TMD monolayers, 2H-TiS2 has impressive catalytic ability comparable to Pt in hydrogen evolution reaction in a wide range of hydrogen coverages. Our findings would shed the light on the multi-functional applications of TMDs.

  1. A unique semiconductor-carbon-metal hybrid structure design as a counter electrode in dye-sensitized solar cells.

    Science.gov (United States)

    Guo, Sheng-Qi; Wang, Ling-Chang; Zhang, Chen-Guang; Qi, Gao-Can; Gu, Bing-Chuan; Liu, Lu; Yuan, Zhi-Hao

    2017-05-25

    The catalytic activity of counter electrodes (CEs) severely restricts the photovoltaic conversion efficiency of dye-sensitized solar cells. However, electrons trapped by bulk defects greatly reduce the catalytic activity of the CE. In this study, we report a novel In2S3-C-Au hybrid structure designed by simply decorating Au particles on the surface of carbon-coated hierarchical In2S3 flower-like architectures, which could avoid the abovementioned problems. This effect can be attributed to the unique contribution of indium sulfide, carbon, and Au from the hybrid structure, as well as to their synergy. Electrochemical measurements revealed that the hybrid structure possessed high catalytic activity and electrochemical stability for the interconversion of the redox couple I3(-)/I(-). Moreover, this superior performance can be incorporated into the dye-sensitized solar cells system. We used this hybrid structure as a counter electrode by casting it on an FTO substrate to form a film, which displayed better photovoltaic conversion efficiency (8.91%) than the commercial Pt counterpart (7.67%).

  2. Structure and properties of atomic nanoclusters

    CERN Document Server

    Alonso, Julio A

    2005-01-01

    Atomic clusters are the bridge between molecules and the bulk matter. Following two key experiments - the observation of electronic shells in metallic clusters and the discovery of the C60 fullerence - the field of atomic clusters has experienced a rapid growth, and is now considered a mature field. The electrons of the cluster are confined to a small volume, hence, quantum effects are manifested on many properties of the clusters. Another interesting feature is that the properties often change in a non-smooth way as the number of atoms in the cluster increases. This book provides an updated overview of the field, and presents a detailed description of the structure and electronic properties of different types of clusters: Van der Waals clusters, metallic clusters, clusters of ionic materials and network clusters. The assembling of clusters is also considered, since specially stable clusters are expected to play a role in the future design and synthesis of new materials.

  3. Structural and tunneling properties of Si nanowires

    KAUST Repository

    Montes Muñoz, Enrique

    2013-12-06

    We investigate the electronic structure and electron transport properties of Si nanowires attached to Au electrodes from first principles using density functional theory and the nonequilibrium Green\\'s function method. We systematically study the dependence of the transport properties on the diameter of the nanowires, on the growth direction, and on the length. At the equilibrium Au-nanowire distance we find strong electronic coupling between the electrodes and nanowires, which results in a low contact resistance. With increasing nanowire length we study the transition from metallic to tunneling conductance for small applied bias. For the tunneling regime we investigate the decay of the conductance with the nanowire length and rationalize the results using the complex band structure of the pristine nanowires. The conductance is found to depend strongly on the growth direction, with nanowires grown along the ⟨110⟩ direction showing the smallest decay with length and the largest conductance and current.

  4. Polarization properties of localized structures in VCSELs

    Science.gov (United States)

    Averlant, Etienne; Tlidi, Mustapha; Ackemann, Thorsten; Thienpont, Hugo; Panajotov, Krassimir

    2016-04-01

    Broad area Vertical-Cavity Surface-Emitting Lasers (VCSELs) have peculiar polarization properties which are a field of study by itself.1-3 These properties have already been used for localized structure generation, in a simple configuration, where only one polarization component was used.4 Here, we present new experimental and theoretical results on the complex polarization behavior of localized structures generated in an optically-injected broad area VCSEL. A linear stability analysis of the spin-flip VCSEL model is performed for the case of broad area devices, in a restrained and experimentally relevant parameter set. Numerical simulations are performed, in one and two dimensions. They reveal existence of vector localized structures. These structures have a complex polarization state, which is not simply a linear polarization following the one of the optical injection. Experimental results confirm theoretical predictions. Applications of this work can lead to the encoding of small color images in the polarization state of an ensemble of localized structures at the surface of a broad area VCSEL.

  5. Acoustical properties of nonwoven fiber network structures

    Science.gov (United States)

    Tascan, Mevlut

    Sound insulation is one of the most important issues for the automotive and building industries. Because they are porous fibrous structures, textile materials can be used as sound insulating and sound absorbing materials. Very high-density materials such as steel can insulate sound very effectively but these rigid materials reflect most of the sound back to the environment, causing sound pollution. Additionally, because high-density, rigid materials are also heavy and high cost, they cannot be used for sound insulation for the automotive and building industries. Nonwoven materials are more suitable for these industries, and they can also absorb sound in order to decrease sound pollution in the environment. Therefore, nonwoven materials are one of the most important materials for sound insulation and absorption applications materials. Insulation and absorption properties of nonwoven fabrics depend on fiber geometry and fiber arrangement within the fabric structure. Because of their complex structure, it is very difficult to define the microstructure of nonwovens. The structure of nonwovens only has fibers and voids that are filled by air. Because of the complexity of fiber-void geometry, there is still not a very accurate theory or model that defines the structural arrangement. A considerable amount of modeling has been reported in literature [1--19], but most models are not accurate due to the assumptions made. Voids that are covered by fibers are called pores in nonwoven structures and their geometry is very important, especially for the absorption properties of nonwovens. In order to define the sound absorption properties of nonwoven fabrics, individual pore structure and the number of pores per unit thickness of the fabric should be determined. In this research, instead of trying to define pores, the properties of the fibers are investigated and the number of fibers per volume of fabric is taken as a parameter in the theory. Then the effect of the nonwoven

  6. Method for the unique identification of hyperelastic material properties using full-field measures. Application to the passive myocardium material response.

    Science.gov (United States)

    Perotti, Luigi E; Ponnaluri, Aditya V S; Krishnamoorthi, Shankarjee; Balzani, Daniel; Ennis, Daniel B; Klug, William S

    2017-01-18

    Quantitative measurement of the material properties (eg, stiffness) of biological tissues is poised to become a powerful diagnostic tool. There are currently several methods in the literature to estimating material stiffness, and we extend this work by formulating a framework that leads to uniquely identified material properties. We design an approach to work with full-field displacement data-ie, we assume the displacement field due to the applied forces is known both on the boundaries and also within the interior of the body of interest-and seek stiffness parameters that lead to balanced internal and external forces in a model. For in vivo applications, the displacement data can be acquired clinically using magnetic resonance imaging while the forces may be computed from pressure measurements, eg, through catheterization. We outline a set of conditions under which the least-square force error objective function is convex, yielding uniquely identified material properties. An important component of our framework is a new numerical strategy to formulate polyconvex material energy laws that are linear in the material properties and provide one optimal description of the available experimental data. An outcome of our approach is the analysis of the reliability of the identified material properties, even for material laws that do not admit unique property identification. Lastly, we evaluate our approach using passive myocardium experimental data at the material point and show its application to identifying myocardial stiffness with an in silico experiment modeling the passive filling of the left ventricle. Copyright © 2017 John Wiley & Sons, Ltd.

  7. Structural and dynamical properties of complex networks

    Science.gov (United States)

    Ghoshal, Gourab

    Recent years have witnessed a substantial amount of interest within the physics community in the properties of networks. Techniques from statistical physics coupled with the widespread availability of computing resources have facilitated studies ranging from large scale empirical analysis of the worldwide web, social networks, biological systems, to the development of theoretical models and tools to explore the various properties of these systems. Following these developments, in this dissertation, we present and solve for a diverse set of new problems, investigating the structural and dynamical properties of both model and real world networks. We start by defining a new metric to measure the stability of network structure to disruptions, and then using a combination of theory and simulation study its properties in detail on artificially generated networks; we then compare our results to a selection of networks from the real world and find good agreement in most cases. In the following chapter, we propose a mathematical model that mimics the structure of popular file-sharing websites such as Flickr and CiteULike and demonstrate that many of its properties can solved exactly in the limit of large network size. The remaining part of the dissertation primarily focuses on the dynamical properties of networks. We first formulate a model of a network that evolves under the addition and deletion of vertices and edges, and solve for the equilibrium degree distribution for a variety of cases of interest. We then consider networks whose structure can be manipulated by adjusting the rules by which vertices enter and leave the network. We focus in particular on degree distributions and show that, with some mild constraints, it is possible by a suitable choice of rules to arrange for the network to have any degree distribution we desire. In addition we define a simple local algorithm by which appropriate rules can be implemented in practice. Finally, we conclude our

  8. Structure Property Relationships of Biobased Epoxy Resins

    Science.gov (United States)

    Maiorana, Anthony Surraht

    The thesis is about the synthesis, characterization, development, and application of epoxy resins derived from sustainable feedstocks such as lingo-cellulose, plant oils, and other non-food feedstocks. The thesis can be divided into two main topics 1) the synthesis and structure property relationship investigation of new biobased epoxy resin families and 2) mixing epoxy resins with reactive diluents, nanoparticles, toughening agents, and understanding co-curing reactions, filler/matrix interactions, and cured epoxy resin thermomechanical, viscoelastic, and dielectric properties. The thesis seeks to bridge the gap between new epoxy resin development, application for composites and advanced materials, processing and manufacturing, and end of life of thermoset polymers. The structures of uncured epoxy resins are characterized through traditional small molecule techniques such as nuclear magnetic resonance, high resolution mass spectrometry, and infrared spectroscopy. The structure of epoxy resin monomers are further understood through the process of curing the resins and cured resins' properties through rheology, chemorheology, dynamic mechanical analysis, tensile testing, fracture toughness, differential scanning calorimetry, scanning electron microscopy, thermogravimetric analysis, and notched izod impact testing. It was found that diphenolate esters are viable alternatives to bisphenol A and that the structure of the ester side chain can have signifi-cant effects on monomer viscosity. The structure of the cured diphenolate based epoxy resins also influence glass transition temperature and dielectric properties. Incorporation of reactive diluents and flexible resins can lower viscosity, extend gel time, and enable processing of high filler content composites and increase fracture toughness. Incorpora-tion of high elastic modulus nanoparticles such as graphene can provide increases in physical properties such as elastic modulus and fracture toughness. The synthesis

  9. Structural characterization and pharmaceutical properties of porphyran

    Directory of Open Access Journals (Sweden)

    Saurabh Bhatia

    2015-01-01

    Full Text Available Marine polysaccharides remain an untapped reservoir for development of novel biomaterials. Algae derived sulfated polysaccharides (SPs have their interesting pharmaceutical and biological properties. Degree and pattern of sulfation of such biopolymers favors their binding property with tissues when compared with non-SPs. Due to the gel formation potential, hydrocolloids such as agar, carrageenan, fucoidan, and alginate are extensively studied food and nonfood applications. Degree of sulfation and favorable physical properties are essentially required for tissue engineering applications. Therefore, our investigation explores the structural and gelling properties of novel polysaccharide porphyran (POR isolated from Porphyra vietnamensis by alkali hydrolysis. Percentage yield of POR was found to be 19.7%. The sulfate content of the polysaccharide was 11.1% and the main sugars present were D-galactose (16.1%, 3, 6-anhydro galactose (3, 6-AG (10.1% and 6-O-methyl D-galactose (7.81%. After hydrolysis D-galactose was again confirmed by paper chromatography (Rf: 0.8 and phenol-sulfuric acid method. Gelling properties, including gelling strength (241 g/cm 2 , gelling temperature (35.8°C, melting temperature (70.7 ± 0.4 and apparent viscosity (56.2 η were also explored. Differential scanning calorimeter analysis showed purified fraction has gel melt between 70°C and 80°C and show glass transition between 35°C and 38°C. Viscometric analysis was examined to analyze the different behavior of SPs fraction under the influence of cationic and anionic salts and polysaccharides. Molecular mass of POR was determined (16,280. SPs were characterized by Fourier transform infrared and nuclear magnetic resonance spectroscopy, which showed the presence of linear backbone structure called as POR. The rheological behavior of POR exhibits a gel-like behavior close to the one observed in commercial agar.

  10. Changes of the Unique Odontogenic Properties of Rat Apical Bud Cells under the Developing Apical Complex Microenvironment

    Institute of Scientific and Technical Information of China (English)

    Jun Fang; Liang Tang; Xiao-hui Liu; Ling-ying Wen; Yan Jin

    2009-01-01

    Aim To characterize the odontogenic capability of apical bud and phenotypical change of apical bud cells (ABCs) in different microenvironment. Methodology Incisor apical bud tissues from neonatal SD rat were dissected and transplanted into the renal capsules to determine their odontogenic capability. Meanwhile ABCs were cultured and purified by repeated differential trypsinization. Then ABCs were cultured with conditioned medium from developing apical complex cells (DAC-CM). Immunocytochemistry, reverse transcriptase polymerase chain reaction (RT-PCR) and scanning electron microscope (SEM) were performed to compare the biological change of ABC treated with or without DAC-CM. Results First we confirmed the ability of apical bud to form crown-like structure ectopically. Equally important, by using the developing apical complex (DAC) conditioned medium, we found the microenvironment created by root could abrogate the "crown" features of ABCs and promote their proliferation and differentiation. Conclusion ABCs possess odontogenic capability to form crown-like tissues and this property can be affected by root-produced microenvironment.

  11. SiCO-doped carbon fibers with unique dual superhydrophilicity/superoleophilicity and ductile and capacitance properties.

    Science.gov (United States)

    Lu, Ping; Huang, Qing; Mukherjee, Amiya; Hsieh, You-Lo

    2010-12-01

    Silicon oxycarbide (SiCO) glass-doped carbon fibers with an average diameter of 163 nm were successfully synthesized by electrospinning polymer mixtures of preceramic precursor polyureasilazane (PUS) and carbon precursor polyacrylonitrile (PAN) into fibers then converting to ceramic/carbon hybrid via cross-linking, stabilization, and pyrolysis at temperatures up to 1000 °C. The transformation of PUS/PAN polymer precursors to SiCO/carbon structures was confirmed by EDS and FTIR. Both carbon and SiCO/carbon fibers were amorphous and slightly oxidized. Doping with SiCO enhanced the thermal stability of carbon fibers and acquired new ductile behavior in the SiCO/carbon fibers with significantly improved flexibility and breaking elongation. Furthermore, the SiCO/carbon fibers exhibited dual superhydrophilicity and superoleophilicity with water and decane absorbing capacities of 873 and 608%, respectively. The cyclic voltammetry also showed that SiCO/carbon composite fibers possess better capacitor properties than carbon fibers.

  12. Hepatic crown-like structure: a unique histological feature in non-alcoholic steatohepatitis in mice and humans.

    Directory of Open Access Journals (Sweden)

    Michiko Itoh

    Full Text Available Although macrophages are thought to be crucial for the pathogenesis of chronic inflammatory diseases, how they are involved in disease progression from simple steatosis to non-alcoholic steatohepatitis (NASH is poorly understood. Here we report the unique histological structure termed "hepatic crown-like structures (hCLS" in the mouse model of human NASH; melanocortin-4 receptor deficient mice fed a Western diet. In hCLS, CD11c-positive macrophages aggregate to surround hepatocytes with large lipid droplets, which is similar to those described in obese adipose tissue. Histological analysis revealed that hCLS is closely associated with activated fibroblasts and collagen deposition. When treatment with clodronate liposomes effectively depletes macrophages scattered in the liver, with those in hCLS intact, hepatic expression of inflammatory and fibrogenic genes is unaffected, suggesting that hCLS is an important source of inflammation and fibrosis during the progression of NASH. Notably, the number of hCLS is positively correlated with the extent of liver fibrosis. We also observed increased number of hCLS in the liver of non-alcoholic fatty liver disease/NASH patients. Collectively, our data provide evidence that hCLS is involved in the development of hepatic inflammation and fibrosis, thereby suggesting its pathophysiologic role in disease progression from simple steatosis to NASH.

  13. The structure of a bottlenose dolphin society is coupled to a unique foraging cooperation with artisanal fishermen.

    Science.gov (United States)

    Daura-Jorge, F G; Cantor, M; Ingram, S N; Lusseau, D; Simões-Lopes, P C

    2012-10-23

    Diverse and localized foraging behaviours have been reported in isolated populations of many animal species around the world. In Laguna, southern Brazil, a subset of resident bottlenose dolphins (Tursiops truncatus) uses a foraging tactic involving cooperative interactions with local, beach-casting fishermen. We used individual photo-identification data to assess whether cooperative and non-cooperative dolphins were socially segregated. The social structure of the population was found to be a fission-fusion system with few non-random associations, typical for this species. However, association values were greater among cooperative dolphins than among non-cooperative dolphins or between dolphins from different foraging classes. Furthermore, the dolphin social network was divided into three modules, clustering individuals that shared or lacked the cooperative foraging tactic. Space-use patterns were not sufficient to explain this partitioning, indicating a behavioural factor. The segregation of dolphins using different foraging tactics could result from foraging behaviour driving social structure, while the closer association between dolphins engaged in the cooperation could facilitate the transmission and learning of this behavioural trait from conspecifics. This unique case of a dolphin-human interaction represents a valuable opportunity to explore hypotheses on the role of social learning in wild cetaceans.

  14. Structural and electronic properties for atomic clusters

    Science.gov (United States)

    Sun, Yan

    We have studied the structural and electronic properties for different groups of atomic clusters by doing a global search on the potential energy surface using the Taboo Search in Descriptors Space (TSDS) method and calculating the energies with Kohn-Sham Density Functional Theory (KS-DFT). Our goal was to find the structural and electronic principles for predicting the structure and stability of clusters. For Ben (n = 3--20), we have found that the evolution of geometric and electronic properties with size reflects a change in the nature of the bonding from van der Waals to metallic and then bulk-like. The cluster sizes with extra stability agree well with the predictions of the jellium model. In the 4d series of transition metal (TM) clusters, as the d-type bonding becomes more important, the preferred geometric structure changes from icosahedral (Y, Zr), to distorted compact structures (Nb, Mo), and FCC or simple cubic crystal fragments (Tc, Ru, Rh) due to the localized nature of the d-type orbital. Analysis of relative isomer energies and their electronic density of states suggest that these clusters tend to follow a maximum hardness principle (MHP). For A4B12 clusters (A is divalent, B is monovalent), we found unusually large (on average 1.95 eV) HOMO-LUMO gap values. This shows the extra stability at an electronic closed shell (20 electrons) predicted by the jellium model. The importance of symmetry, closed electronic and ionic shells in stability is shown by the relative stability of homotops of Mg4Ag12 which also provides support for the hypothesis that clusters that satisfy more than one stability criterion ("double magic") should be particularly stable.

  15. A unique magnesium-based 3D MOF with nanoscale cages and temperature dependent selective gas sorption properties.

    Science.gov (United States)

    Huang, Yong-Liang; Gong, Yun-Nan; Jiang, Long; Lu, Tong-Bu

    2013-02-28

    A porous Mg-based 3D metal-organic framework with unique nanoscale cages and two-fold interpenetrating pcu nets has been synthesized and characterized. It shows gas-uptake capacities for N(2), H(2), O(2) and CO(2) at low temperatures and selective adsorption of CO(2) over O(2) and N(2) at room temperature.

  16. The Galaxy in Context: Structural, Kinematic, and Integrated Properties

    Science.gov (United States)

    Bland-Hawthorn, Joss; Gerhard, Ortwin

    2016-09-01

    Our Galaxy, the Milky Way, is a benchmark for understanding disk galaxies. It is the only galaxy whose formation history can be studied using the full distribution of stars from faint dwarfs to supergiants. The oldest components provide us with unique insight into how galaxies form and evolve over billions of years. The Galaxy is a luminous (L⋆) barred spiral with a central box/peanut bulge, a dominant disk, and a diffuse stellar halo. Based on global properties, it falls in the sparsely populated “green valley” region of the galaxy color-magnitude diagram. Here we review the key integrated, structural and kinematic parameters of the Galaxy, and point to uncertainties as well as directions for future progress. Galactic studies will continue to play a fundamental role far into the future because there are measurements that can only be made in the near field and much of contemporary astrophysics depends on such observations.

  17. Structure and properties of stir-cast zinc alloys

    Energy Technology Data Exchange (ETDEWEB)

    LeHuy, H.; Blain J.; Masounave, J.; Bata, G.L. (Industrial Materials Research Institute, Boucherville, P.Q. (Canada))

    Stir casting (or rheocasting) of ZA-27 zinc alloys was investigated experimentally. By vigorously agitating the alloys during cooling, the dendrites that were forming were fragmented giving a unique structure composed of spherical and rosette shaped particles suspended in the remaining liquid. Under high shear rates ({center dot}{gamma} = 300s{sup {minus}1} or more) the slurries with primary particle concentrations as high as 60% displayed viscosities as low as 20 poises and could easily be casted. The effects of processing variables such as shearing and cooling rates and casting temperatures were studied. Their relative importance on the rheological and microstructural behavior of the stir cast alloys are discussed. Results from viscosity measurements on slurries show that non-dendritical ZA-27 alloys obey a power law fluid model. Finally, results from mechanical and compressive studies carried out on solidified slurries are discussed and compared to conventional casted and wrought alloy properties.

  18. The Galaxy in Context: Structural, Kinematic and Integrated Properties

    CERN Document Server

    Bland-Hawthorn, Joss

    2016-01-01

    Our Galaxy, the Milky Way, is a benchmark for understanding disk galaxies. It is the only galaxy whose formation history can be studied using the full distribution of stars from white dwarfs to supergiants. The oldest components provide us with unique insight into how galaxies form and evolve over billions of years. The Galaxy is a luminous (L-star) barred spiral with a central box/peanut bulge, a dominant disk, and a diffuse stellar halo. Based on global properties, it falls in the sparsely populated "green valley" region of the galaxy colour-magnitude diagram. Here we review the key integrated, structural and kinematic parameters of the Galaxy, and point to uncertainties as well as directions for future progress. Galactic studies will continue to play a fundamental role far into the future because there are measurements that can only be made in the near field and much of contemporary astrophysics depends on such observations.

  19. Structure and Property of Bamboo Fiber

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The chemical composition, fiber characteristics, crystalline structure, mechanical properties and thermal behavior of the five species of bamboo (Phyllostachys edulis cv.Pachyloe, Bambusa tootisk, Arundinaia amabilis, B.vulgaris cv. Vittata, and Dendrocalamus affinis) were studied with IR, X-ray, DSC and chemical analyses. The results indicated that the benzene-ethanol extractive content of bamboo was higher than that of wood, the content of lignin and the content of pentosan were 19.1% - 25.3% and 14.9% - ...

  20. Molecular and structural analysis of viscoelastic properties

    Science.gov (United States)

    Yapp, Rebecca D.; Kalyanam, Sureshkumar; Insana, Michael F.

    2007-03-01

    Elasticity imaging is emerging as an important tool for breast cancer detection and monitoring of treatment. Viscoelastic image contrast in breast lesions is generated by disease specific processes that modify the molecular structure of connective tissues. We showed previously that gelatin hydrogels exhibit mechanical behavior similar to native collagen found in breast tissue and therefore are suitable as phantoms for elasticity imaging. This paper summarizes our study of the viscoelastic properties of hydrogels designed to discover molecular-scale sources of elasticity image contrast.

  1. Structure of the PSD-95/MAP1A complex reveals a unique target recognition mode of the MAGUK GK domain.

    Science.gov (United States)

    Xia, Yitian; Shang, Yuan; Zhang, Rongguang; Zhu, Jinwei

    2017-08-10

    The PSD-95 family of membrane-associated guanylate kinases (MAGUKs) are major synaptic scaffold proteins and play crucial roles in the dynamic regulation of dendritic remodelling, which is understood to be the foundation of synaptogenesis and synaptic plasticity. The guanylate kinase (GK) domain of MAGUK family proteins functions as a phosphor-peptide binding module. However, the GK domain of PSD-95 has been found to directly bind to a peptide sequence within the C-terminal region of neuronal-specific microtubule-associated protein 1A (MAP1A), although the detailed molecular mechanism governing this phosphorylation-independent interaction at the atomic level is missing. In the present study, we determine the crystal structure of PSD-95 GK in complex with the MAP1A peptide at 2.6-Å resolution. The complex structure reveals that, unlike a linear and elongated conformation in the phosphor-peptide/GK complexes, the MAP1A peptide adopts a unique conformation with a stretch of hydrophobic residues far from each other in the primary sequence clustering and interacting with the 'hydrophobic site' of PSD-95 GK and a highly conserved aspartic acid of MAP1A (D2117) mimicking the phosphor-serine/threonine in binding to the 'phosphor-site' of PSD-95 GK. We demonstrate that the MAP1A peptide may undergo a conformational transition upon binding to PSD-95 GK. Further structural comparison of known DLG GK-mediated complexes reveals the target recognition specificity and versatility of DLG GKs. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

  2. Two unique ligand-binding clamps of Rhizopus oryzae starch binding domain for helical structure disruption of amylose.

    Directory of Open Access Journals (Sweden)

    Ting-Ying Jiang

    Full Text Available The N-terminal starch binding domain of Rhizopus oryzae glucoamylase (RoSBD has a high binding affinity for raw starch. RoSBD has two ligand-binding sites, each containing a ligand-binding clamp: a polyN clamp residing near binding site I is unique in that it is expressed in only three members of carbohydrate binding module family 21 (CBM21 members, and a Y32/F58 clamp located at binding site II is conserved in several CBMs. Here we characterized different roles of these sites in the binding of insoluble and soluble starches using an amylose-iodine complex assay, atomic force microscopy, isothermal titration calorimetry, site-directed mutagenesis, and structural bioinformatics. RoSBD induced the release of iodine from the amylose helical cavity and disrupted the helical structure of amylose type III, thereby significantly diminishing the thickness and length of the amylose type III fibrils. A point mutation in the critical ligand-binding residues of sites I and II, however, reduced both the binding affinity and amylose helix disruption. This is the first molecular model for structure disruption of the amylose helix by a non-hydrolytic CBM21 member. RoSBD apparently twists the helical amylose strands apart to expose more ligand surface for further SBD binding. Repeating the process triggers the relaxation and unwinding of amylose helices to generate thinner and shorter amylose fibrils, which are more susceptible to hydrolysis by glucoamylase. This model aids in understanding the natural roles of CBMs in protein-glycan interactions and contributes to potential molecular engineering of CBMs.

  3. Structural and Spectral Properties of Deterministic Aperiodic Optical Structures

    Directory of Open Access Journals (Sweden)

    Luca Dal Negro

    2016-12-01

    Full Text Available In this comprehensive paper we have addressed structure-property relationships in a number of representative systems with periodic, random, quasi-periodic and deterministic aperiodic geometry using the interdisciplinary methods of spatial point pattern analysis and spectral graph theory as well as the rigorous Green’s matrix method, which provides access to the electromagnetic scattering behavior and spectral fluctuations (distributions of complex eigenvalues as well as of their level spacing of deterministic aperiodic optical media for the first time.

  4. Charge and discharge curves: a unique reliable evidence for the electrochemical properties of LiCoO2

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    X-ray diffraction (XRD), the traditional characterization method to detect the electrochemical properties of LiCoO2, was doubted. The XRD patterns of three types of LiCoO2, with similar electrochemical properties, present differences. For the same type of LiCoO2, different XRD patterns were obtained when the sample preparing methods were different, because of preferred orientation. The nonstandard method to prepare XRD powder samples can eliminate preferred orientation. The reliable evidence to detect electrochemical properties is still charge and discharge curves.

  5. Structural properties of LPV to LFR transformation: minimality, input-output behavior and identifiability

    OpenAIRE

    Alkhoury, Ziad; Petreczky, Mihály; Mercère, Guillaume

    2016-01-01

    In this paper, we introduce and study important properties of the transformation of Affine Linear Parameter-Varying (ALPV) state-space representations into Linear Fractional Representations (LFR). More precisely, we show that $(i)$ state minimal ALPV representations yield minimal LFRs, and vice versa, $(ii)$ the input-output behavior of the ALPV represention determines uniquely the input-output behavior of the resulting LFR, $(iii)$ structurally identifiable ALPVs yield structurally identifia...

  6. Additively manufactured metallic porous biomaterials based on minimal surfaces: A unique combination of topological, mechanical, and mass transport properties.

    Science.gov (United States)

    Bobbert, F S L; Lietaert, K; Eftekhari, A A; Pouran, B; Ahmadi, S M; Weinans, H; Zadpoor, A A

    2017-04-15

    Porous biomaterials that simultaneously mimic the topological, mechanical, and mass transport properties of bone are in great demand but are rarely found in the literature. In this study, we rationally designed and additively manufactured (AM) porous metallic biomaterials based on four different types of triply periodic minimal surfaces (TPMS) that mimic the properties of bone to an unprecedented level of multi-physics detail. Sixteen different types of porous biomaterials were rationally designed and fabricated using selective laser melting (SLM) from a titanium alloy (Ti-6Al-4V). The topology, quasi-static mechanical properties, fatigue resistance, and permeability of the developed biomaterials were then characterized. In terms of topology, the biomaterials resembled the morphological properties of trabecular bone including mean surface curvatures close to zero. The biomaterials showed a favorable but rare combination of relatively low elastic properties in the range of those observed for trabecular bone and high yield strengths exceeding those reported for cortical bone. This combination allows for simultaneously avoiding stress shielding, while providing ample mechanical support for bone tissue regeneration and osseointegration. Furthermore, as opposed to other AM porous biomaterials developed to date for which the fatigue endurance limit has been found to be ≈20% of their yield (or plateau) stress, some of the biomaterials developed in the current study show extremely high fatigue resistance with endurance limits up to 60% of their yield stress. It was also found that the permeability values measured for the developed biomaterials were in the range of values reported for trabecular bone. In summary, the developed porous metallic biomaterials based on TPMS mimic the topological, mechanical, and physical properties of trabecular bone to a great degree. These properties make them potential candidates to be applied as parts of orthopedic implants and/or as bone

  7. The structural chemistry of metallocorroles: combined X-ray crystallography and quantum chemistry studies afford unique insights.

    Science.gov (United States)

    Thomas, Kolle E; Alemayehu, Abraham B; Conradie, Jeanet; Beavers, Christine M; Ghosh, Abhik

    2012-08-21

    accentuate this effect, sometimes dramatically. Thus, a crystal structure of a copper β-octakis(trifluoromethyl)-meso-triarylcorrole complex exhibits nearly orthogonal, adjacent pyrrole rings. Intriguingly, the formally isoelectronic silver and gold corroles are much less saddled than their copper congeners because the high orbital energy of the valence d(x2-y2) orbital discourages overlap with the corrole π orbital. A crystal structure of a gold β-octakis(trifluoromethyl)-meso-triarylcorrole complex exhibits a perfectly planar corrole core, which translates to a difference of 85° in the saddling dihedral angles between analogous copper and gold complexes. Gratifyingly, electrochemical, spectroscopic, and quantum chemical studies provide a coherent, theoretical underpinning for these fascinating structural phenomena. With the development of facile one-pot syntheses of corrole macrocycles in the last 10-15 years, corroles are now almost as readily accessible as porphyrins. Like porphyrins, corroles are promising building blocks for supramolecular constructs such as liquid crystals and metal-organic frameworks. However, because of their symmetry properties, corrole-based supramolecular constructs will probably differ substantially from porphyrin-based ones. We are particularly interested in exploiting the inherently saddled, chiral architectures of copper corroles to create novel oriented materials such as chiral liquid crystals. We trust that the fundamental structural principles uncovered in this Account will prove useful as we explore these fascinating avenues.

  8. Structural Properties of Realistic Cultural Space Distributions

    CERN Document Server

    Babeanu, Alexandru-Ionut; Garlaschelli, Diego

    2015-01-01

    An interesting sociophysical research problem consists of the compatibility between collective social behavior in the short term and cultural diversity in the long term. Recently, it has been shown that, when studying a model of short term collective behavior in parallel with one of long term cultural diversity, one is lead to the puzzling conclusion that the 2 aspects are mutually exclusive. However, the compatibility is restored when switching from the randomly generated cultural space distribution to an empirical one for specifying the initial conditions in those models. This calls for understanding the extent to which such a compatibility restoration is independent of the empirical data set, as well as the relevant structural properties of such data. Firstly, this work shows that the restoration patterns are largely robust across data sets. Secondly, it provides a possible mechanism explaining the restoration, for the special case when the cultural space is formulated only in terms of nominal variables. T...

  9. On Structure and Properties of Amorphous Materials

    Directory of Open Access Journals (Sweden)

    Zbigniew H. Stachurski

    2011-09-01

    Full Text Available Mechanical, optical, magnetic and electronic properties of amorphous materials hold great promise towards current and emergent technologies. We distinguish at least four categories of amorphous (glassy materials: (i metallic; (ii thin films; (iii organic and inorganic thermoplastics; and (iv amorphous permanent networks. Some fundamental questions about the atomic arrangements remain unresolved. This paper focuses on the models of atomic arrangements in amorphous materials. The earliest ideas of Bernal on the structure of liquids were followed by experiments and computer models for the packing of spheres. Modern approach is to carry out computer simulations with prediction that can be tested by experiments. A geometrical concept of an ideal amorphous solid is presented as a novel contribution to the understanding of atomic arrangements in amorphous solids.

  10. Revisiting HOPG superlattices: Structure and conductance properties

    Science.gov (United States)

    Patil, Sumati; Kolekar, Sadhu; Deshpande, Aparna

    2017-04-01

    Superlattices observed on highly oriented pyrolytic graphite (HOPG) have been studied extensively by scanning tunnelling microscopy (STM). The interest in the study of graphite superlattices has seen a resurgence since the discovery of graphene. Single layer graphene, bilayer graphene, and few layer graphene can now be grown on different substrates. The adherence of graphene to various substrates often leads to a periodic out-of-plane modulation and superlattices due to lattice mismatch. In this paper, we report STM imaging and scanning tunnelling spectroscopy (STS) of different kinds of superlattices on HOPG characterized by a variation in lattice periodicities. Our study also shows evidence of the displacement of the topmost HOPG layer by scanning different areas of the same superlattice. A correlation between the lattice periodicity with its conductance properties is derived. The results of this work are important for understanding the origin of the superlattice structure on HOPG. Investigation of such superlattices may open up possible ways to modify two dimensional electron systems to create materials with tailored electronic properties.

  11. Unique transcriptome patterns of the white and grey matter corroborate structural and functional heterogeneity in the human frontal lobe.

    Directory of Open Access Journals (Sweden)

    James D Mills

    Full Text Available The human frontal lobe has undergone accelerated evolution, leading to the development of unique human features such as language and self-reflection. Cortical grey matter and underlying white matter reflect distinct cellular compositions in the frontal lobe. Surprisingly little is known about the transcriptomal landscape of these distinct regions. Here, for the first time, we report a detailed transcriptomal profile of the frontal grey (GM and white matter (WM with resolution to alternatively spliced isoforms obtained using the RNA-Seq approach. We observed more vigorous transcriptome activity in GM compared to WM, presumably because of the presence of cellular bodies of neurons in the GM and RNA associated with the nucleus and perinuclear space. Among the top differentially expressed genes, we also identified a number of long intergenic non-coding RNAs (lincRNAs, specifically expressed in white matter, such as LINC00162. Furthermore, along with confirmation of expression of known markers for neurons and oligodendrocytes, we identified a number of genes and splicing isoforms that are exclusively expressed in GM or WM with examples of GABRB2 and PAK2 transcripts, respectively. Pathway analysis identified distinct physiological and biochemical processes specific to grey and white matter samples with a prevalence of synaptic processes in GM and myelination regulation and axonogenesis in the WM. Our study also revealed that expression of many genes, for example, the GPR123, is characterized by isoform switching, depending in which structure the gene is expressed. Our report clearly shows that GM and WM have perhaps surprisingly divergent transcriptome profiles, reflecting distinct roles in brain physiology. Further, this study provides the first reference data set for a normal human frontal lobe, which will be useful in comparative transcriptome studies of cerebral disorders, in particular, neurodegenerative diseases.

  12. Structure and reactivity of a unique Y-shaped tricoordinate bis(silyl)platinum(II)-NHC complex

    NARCIS (Netherlands)

    Berthon-Gelloz, G.; de Bruin, B.; Tinant, B.; Markó, I.E.

    2009-01-01

    A unique, three-coordinate Y-shaped bis(silyl)platinum(II) complex was isolated and characterized. DFT studies on a model system shed light on the nature of this unusual coordination mode for platinum(II).

  13. Structural Properties of Green Tea Catechins.

    Science.gov (United States)

    Botten, Dominic; Fugallo, Giorgia; Fraternali, Franca; Molteni, Carla

    2015-10-08

    Green tea catechins are polyphenols which are believed to provide health benefits; they are marketed as health supplements and are studied for their potential effects on a variety of medical conditions. However, their mechanisms of action and interaction with the environment at the molecular level are still not well-understood. Here, by means of atomistic simulations, we explore the structural properties of four green tea catechins, in the gas phase and water solution: specifically, (-)-epigallocatechin-3-gallate, which is the most abundant, (-)-epicatechin-3-gallate, (-)-epigallocatechin-3-O-(3-O-methyl)-gallate, and (-)-epigallocatechin. We characterize the free energy conformational landscapes of these catechins at ambient conditions, as a function of the torsional degrees of freedom of the pholyphenolic rings, determining the stable conformers and their connections. We show that these free energy landscapes are only subtly influenced by the interactions with the solvent and by the structural details of the polyphenolic rings. However, the number and position of the hydroxyl groups (or their sustituents) and the presence/absence of the galloyl moiety have significant impact on the selected catechin solvation shells and hydrogen bond capabilities, which are ultimately linked to their ability to interact with and affect the biological environment.

  14. Unique structure and stability of HmuY, a novel heme-binding protein of Porphyromonas gingivalis.

    Directory of Open Access Journals (Sweden)

    Halina Wójtowicz

    2009-05-01

    Full Text Available Infection, survival, and proliferation of pathogenic bacteria in humans depend on their capacity to impair host responses and acquire nutrients in a hostile environment. Among such nutrients is heme, a co-factor for oxygen storage, electron transport, photosynthesis, and redox biochemistry, which is indispensable for life. Porphyromonas gingivalis is the major human bacterial pathogen responsible for severe periodontitis. It recruits heme through HmuY, which sequesters heme from host carriers and delivers it to its cognate outer-membrane transporter, the TonB-dependent receptor HmuR. Here we report that heme binding does not significantly affect the secondary structure of HmuY. The crystal structure of heme-bound HmuY reveals a new all-beta fold mimicking a right hand. The thumb and fingers pinch heme iron through two apical histidine residues, giving rise to highly symmetric octahedral iron co-ordination. The tetrameric quaternary arrangement of the protein found in the crystal structure is consistent with experiments in solution. It shows that thumbs and fingertips, and, by extension, the bound heme groups, are shielded from competing heme-binding proteins from the host. This may also facilitate heme transport to HmuR for internalization. HmuY, both in its apo- and in its heme-bound forms, is resistant to proteolytic digestion by trypsin and the major secreted proteases of P. gingivalis, gingipains K and R. It is also stable against thermal and chemical denaturation. In conclusion, these studies reveal novel molecular properties of HmuY that are consistent with its role as a putative virulence factor during bacterial infection.

  15. A novel psychrophilic lipase from Pseudomonas fluorescens with unique property in chiral resolution and biodiesel production via transesterification

    Energy Technology Data Exchange (ETDEWEB)

    Luo Yu; Zheng Yitao; Jiang Zhengbing; Ma Yushu; Wei Dongzhi [East China Univ. of Science and Tech., Shanghai (China). State Key Lab. of Bioreactor Engineering

    2006-11-15

    A lipase-producing bacterium strain B68 screened from soil samples of China was identified as Pseudomonas fluorescens. With GenomeWalker, the open reading frame of lipase gene lipB68, encoding 476 amino acids, was cloned and expressed in Escherichia coli BL21 (DE3). By affinity chromatography, the recombinant LipB68 protein was purified to the purity of 95%. As a member of lipase subfamily I.3, LipB68 has a unique optimum temperature of 20 C, which was the lowest in this subfamily. In chiral resolution, LipB68 effectively catalyzed the transesterification of both a-phenylethanol and a-phenylpropanol at 20 C, achieving E values greater than 100 and 60 after 120 h, respectively. Among all the known catalysts in biodiesel production, LipB68 produced biodiesel with a yield of 92% after 12 h, at the lowest temperature of 20 C, and is the first one of the I.3 lipase subfamily reported to be capable of catalyzing the transesterification reaction of biodiesel production. Since lipasemediated biodiesel production is normally carried out at 35-50 C, the availability of a highly active lipase with a low optimal temperature can provide substantial savings in energy consumption. Thus, this novel psychrophilic lipase (LipB68) may represent a highly competitive energy-saving biocatalyst. (orig.)

  16. Structural and electronic properties of Diisopropylammonium bromide molecular ferroelectric crystal

    Science.gov (United States)

    Alsaad, A.; Qattan, I. A.; Ahmad, A. A.; Al-Aqtash, N.; Sabirianov, R. F.

    2015-10-01

    We report the results of ab-initio calculations based on Generalized Gradient Approximation (GGA) and hybrid functional (HSE06) of electronic band structure, density of states and partial density of states to get a deep insight into structural and electronic properties of P21 ferroelectric phase of Diisopropylammonium Bromide molecular crystal (DIPAB). We found that the optical band gap of the polar phase of DIPAB is ∼ 5 eV confirming it as a good dielectric. Examination of the density of states and partial density of states reveal that the valence band maximum is mainly composed of bromine 4p orbitals and the conduction band minimum is dominated by carbon 2p, carbon 2s, and nitrogen 2s orbitals. A unique aspect of P21 ferroelectric phase is the permanent dipole within the material. We found that P21 DIPAB has a spontaneous polarization of 22.64 consistent with recent findings which make it good candidate for the creation of ferroelectric tunneling junctions (FTJs) which have the potential to be used as memory devices.

  17. Spiro-fused six-membered N-heterocyclic carbene: a new scaffold toward unique properties and activities.

    Science.gov (United States)

    Yang, Bin-Miao; Xiang, Kai; Tu, Yong-Qiang; Zhang, Shi-Heng; Yang, Deng-Tao; Wang, Shao-Hua; Zhang, Fu-Ming

    2014-07-11

    A six-membered N-heterocyclic carbene fused with a spiro-scaffold is designed. The new NHC shows stronger σ-donation ability than typical 5-membered NHCs. This property leads to interesting reactivities of this spiro-fused six-membered NHC. For example, the NHC-BF3 Lewis pair complex can be readily prepared by using LiBF4 as the BF3 source, or through a direct bond-reconstruction of the tetrafluoroborate salt NHC·HBF4.

  18. The unique architecture and function of cellulose-interacting proteins in oomycetes revealed by genomic and structural analyses

    Directory of Open Access Journals (Sweden)

    Larroque Mathieu

    2012-11-01

    Full Text Available Abstract Background Oomycetes are fungal-like microorganisms evolutionary distinct from true fungi, belonging to the Stramenopile lineage and comprising major plant pathogens. Both oomycetes and fungi express proteins able to interact with cellulose, a major component of plant and oomycete cell walls, through the presence of carbohydrate-binding module belonging to the family 1 (CBM1. Fungal CBM1-containing proteins were implicated in cellulose degradation whereas in oomycetes, the Cellulose Binding Elicitor Lectin (CBEL, a well-characterized CBM1-protein from Phytophthora parasitica, was implicated in cell wall integrity, adhesion to cellulosic substrates and induction of plant immunity. Results To extend our knowledge on CBM1-containing proteins in oomycetes, we have conducted a comprehensive analysis on 60 fungi and 7 oomycetes genomes leading to the identification of 518 CBM1-containing proteins. In plant-interacting microorganisms, the larger number of CBM1-protein coding genes is expressed by necrotroph and hemibiotrophic pathogens, whereas a strong reduction of these genes is observed in symbionts and biotrophs. In fungi, more than 70% of CBM1-containing proteins correspond to enzymatic proteins in which CBM1 is associated with a catalytic unit involved in cellulose degradation. In oomycetes more than 90% of proteins are similar to CBEL in which CBM1 is associated with a non-catalytic PAN/Apple domain, known to interact with specific carbohydrates or proteins. Distinct Stramenopile genomes like diatoms and brown algae are devoid of CBM1 coding genes. A CBM1-PAN/Apple association 3D structural modeling was built allowing the identification of amino acid residues interacting with cellulose and suggesting the putative interaction of the PAN/Apple domain with another type of glucan. By Surface Plasmon Resonance experiments, we showed that CBEL binds to glycoproteins through galactose or N-acetyl-galactosamine motifs. Conclusions This study

  19. RECQL5 has unique strand annealing properties relative to the other human RecQ helicase proteins.

    Science.gov (United States)

    Khadka, Prabhat; Croteau, Deborah L; Bohr, Vilhelm A

    2016-01-01

    The RecQ helicases play important roles in genome maintenance and DNA metabolism (replication, recombination, repair, and transcription). Five different homologs are present in humans, three of which are implicated in accelerated aging genetic disorders: Rothmund Thomson (RECQL4), Werner (WRN), and Bloom (BLM) syndromes. While the DNA helicase activities of the 5 human RecQ helicases have been extensively characterized, much less is known about their DNA double strand annealing activities. Strand annealing is an important integral enzymatic activity in DNA metabolism, including DNA repair. Here, we have characterized the strand annealing activities of all five human RecQ helicase proteins and compared them. Interestingly, the relative strand annealing activities of the five RecQ proteins are not directly (inversely) related to their helicase activities. RECQL5 possesses relatively strong annealing activity on long or small duplexed substrates compared to the other RecQs. Additionally, the strand annealing activity of RECQL5 is not inhibited by the presence of ATP, unlike the other RecQs. We also show that RECQL5 efficiently catalyzes annealing of RNA to DNA in vitro in the presence or absence of ATP, revealing a possible new function for RECQL5. Additionally, we investigate how different known RecQ interacting proteins, RPA, Ku, FEN1 and RAD51, regulate their strand annealing activity. Collectively, we find that the human RecQ proteins possess differential DNA double strand annealing activities and we speculate on their individual roles in DNA repair. This insight is important in view of the many cellular DNA metabolic actions of the RecQ proteins and elucidates their unique functions in the cell.

  20. Structures and Properties of Nanometer Size Materials Ⅲ. Structures and Physical Properties of Iron Nanoparticles

    Institute of Scientific and Technical Information of China (English)

    李小华; 马美华

    2005-01-01

    Molecular dynamics computer simulation has been carded out to study the structure and physical properties of iron nanoparticles with 331 to 2133 Fe atoms or with diameter from 2.3 to 4.3 nm. The core of liquid nanodroplets has the similar structure of the bulk molten iron liquid that has an average coordination number around 10.5 and the packing density around 0.45, although the closest Fe-Fe distance is slightly longer in the bulk liquid. Most of the iron nanoparticles formed from the cooling of molten nanodroplets have the same body center cubic crystal structure as it was observed in the bulk under the normal temperature and pressure. Lattice contraction was observed for iron nanoparticles. An amorphous solid and an HCP like solid were obtained accidentally during the quenching runs on Fe331 nanoparticles. The physical properties of iron nanoparticles such as molar volume, density, thermal expansion coefficient, melting point, heat of fusion, heat capacity and diffusion coefficient were estimated based on the results obtained from this simulation. The dependence of physical properties on the nanoparticle sizes was addressed.

  1. Electrochemical properties of honeycomb-like structured HFBI self-organized membranes on HOPG electrodes.

    Science.gov (United States)

    Yamasaki, Ryota; Takatsuji, Yoshiyuki; Lienemann, Michael; Asakawa, Hitoshi; Fukuma, Takeshi; Linder, Markus; Haruyama, Tetsuya

    2014-11-01

    HFBI (derived from Trichoderma sp.) is a unique structural protein, which forms a self-organized monolayer at both air/water interface and water/solid interfaces in accurate two-dimensional ordered structures. We have taken advantage of the unique functionality of HFBI as a molecular carrier for preparation of ordered molecular phase on solid substrate surfaces. The HFBI molecular carrier can easily form ordered structures; however, the dense molecular layers form an electrochemical barrier between the electrode and solution phase. In this study, the electrochemical properties of HFBI self-organized membrane-covered electrodes were investigated. Wild-type HFBI has balanced positive and negative charges on its surface. Highly oriented pyrolytic graphite (HOPG) electrodes coated with HFBI molecules were investigated electrochemically. To improve the electrochemical properties of this HFBI-coated electrode, the two types of HFBI variants, with oppositely charged surfaces, were prepared genetically. All three types of HFBI-coated HOPG electrode perform electron transfer between the electrode and solution phase through the dense HFBI molecular layer. This is because the HFBI self-organized membrane has a honeycomb-like structure, with penetrating holes. In the cases of HFBI variants, the oppositely charged HFBI membrane phases shown opposite electrochemical behaviors in electrochemical impedance spectroscopy. HFBI is a molecule with a unique structure, and can easily form honeycomb-like structures on solid material surfaces such as electrodes. The molecular membrane phase can be used for electrochemical molecular interfaces.

  2. Curdlan ester derivatives: synthesis, structure, and properties.

    Science.gov (United States)

    Marubayashi, Hironori; Yukinaka, Kazuyori; Enomoto-Rogers, Yukiko; Takemura, Akio; Iwata, Tadahisa

    2014-03-15

    A series of ester derivatives of curdlan, which is a β-(1 → 3)-D-glucan extracellularly produced by microorganism, with varying alkyl chain lengths (C2-C12) were synthesized by the heterogeneous reaction using trifluoroacetic anhydride. As a result, high-molecular-weight (Mw ≥ 6 × 10(5)) and fully-acylated curdlan was obtained with relatively high yield (>70%). Thermal stability of curdlan was greatly improved by esterification. Crystallization was observed for curdlan esters with C2-C6 side chains. Both Tg (170 → 50 °C) and Tm (290 → 170 °C) of curdlan esters decreased with increasing the side-chain length. By the increase in the side-chain carbon number, curdlan esters showed lower Young's modulus and tensile strength, and larger elongation at break. Thus, material properties of curdlan esters can be controlled by changing the side-chain length. It was found that the increase of the side-chain length resulted in the decrease of crystallinity and the change of crystal structures.

  3. Structural and functional studies on a unique linear neutralizing antigenic site (G5) of the rabies virus glycoprotein.

    NARCIS (Netherlands)

    R.W.J. van der Heijden (Roger); J.P.M. Langedijk; J. Groen (Jan); F.G.C.M. Uytdehaag (Fons); R.H. Meloen; A.D.M.E. Osterhaus (Albert)

    1993-01-01

    textabstractThe core of a unique linear neutralization epitope (G5) on the glycoprotein of rabies virus, recognized by a virus-neutralizing mouse monoclonal antibody (MAb 6-15C4), was determined by Pepscan analysis. The G5 epitope was defined as an octapeptide (LHDFRSDE). The contribution of the

  4. Structural aesthetics in molecular nanoscience: a unique Ni26 cluster with a 'rabbit-face' topology and a discrete Ni18 'molecular chain'.

    Science.gov (United States)

    Athanasopoulou, Angeliki A; Pilkington, Melanie; Raptopoulou, Catherine P; Escuer, Albert; Stamatatos, Theocharis C

    2014-12-11

    The use of a previously unexplored Schiff-base ligand in Ni(II) carboxylate chemistry has afforded a Ni26 cluster with a record nuclearity that crystallizes with a unique 'rabbit-face'-like topology, and a Ni18 compound that adopts an unusual 'molecular chain' structure.

  5. On some fundamental properties of structural topology optimization problems

    DEFF Research Database (Denmark)

    Stolpe, Mathias

    2009-01-01

    --1. We show, by examples which can be solved by hand calculations, that the optimal solutions in general are not unique and possibly do not have an active volume constraint. These observations have immediate consequences on the theoretical convergence properties of penalization approaches. Furthermore...

  6. Unique virulence properties of Yersinia enterocolitica O:3--an emerging zoonotic pathogen using pigs as preferred reservoir host.

    Science.gov (United States)

    Valentin-Weigand, Peter; Heesemann, Jürgen; Dersch, Petra

    2014-10-01

    Enteropathogenic Yersinia enterocolitica bioserotype 4/O:3 are the most frequent cause of human yersiniosis worldwide with symptoms ranging from mild diarrhea to severe complications of mesenteric lymphadenitis, liver abscesses and postinfectious extraintestinal sequelae. The main reservoir host of 4/O:3 strains are pigs, which represent a substantial disease-causing potential for humans, as they are usually asymptomatic carriers. Y. enterocolitica O:3 initiates infections by tight attachment to the intestinal mucosa. Colonization of the digestive tract is frequently followed by invasion of the intestinal layer primarily at the follicle-associated epithelium, allowing the bacteria to propagate in the lamina propria and disseminate into deeper tissues. Molecular characterization of Y. enterocolitica O:3 isolates led to the identification of (i) alternative virulence and fitness factors and (ii) small genetic variations which cause profound changes in their virulence gene expression pattern (e.g. constitutive expression of the primary invasion factor InvA). These changes provoke a major difference in the virulence properties, i.e. reduced colonization of intestinal tissues in mice, but improved long-term colonization in the pig intestine. Y. enterocolitica O:3 strains cause also a considerably lower level of proinflammatory cytokine IL-8 and higher levels of the anti-inflammatory cytokine IL-10 in porcine primary macrophages, as compared to murine macrophages, which could contribute to limiting inflammation, immunopathology and severity of the infection in pigs. Copyright © 2014 Elsevier GmbH. All rights reserved.

  7. Unique properties of multiple tandem copies of the M26 recombination hotspot in mitosis and meiosis in Schizosaccharomyces pombe.

    Science.gov (United States)

    Steiner, Walter W; Recor, Chelsea L; Zakrzewski, Bethany M

    2016-11-15

    The M26 hotspot of the fission yeast Schizosaccharomyces pombe is one of the best-characterized eukaryotic hotspots of recombination. The hotspot requires a seven bp sequence, ATGACGT, that serves as a binding site for the Atf1-Pcr1 transcription factor, which is also required for activity. The M26 hotspot is active in meiosis but not mitosis and is active in some but not all chromosomal contexts and not on a plasmid. A longer palindromic version of M26, ATGACGTCAT, shows significantly greater activity than the seven bp sequence. Here, we tested whether the properties of the seven bp sequence were also true of the longer sequence by placing one, two, or three copies of the sequence into the ade6 gene, where M26 was originally discovered. These constructs were tested for activity when located on a plasmid or on a chromosome in mitosis and meiosis. We found that two copies of the 10bp M26 motif on a chromosome were significantly more active for meiotic recombination than one, but no further increase was observed with three copies. However, three copies of M26 on a chromosome created an Atf1-dependent mitotic recombination hotspot. When located on a plasmid, M26 also appears to behave as a mitotic recombination hotspot; however, this behavior most likely results from Atf1-dependent inter-allelic complementation between the plasmid and chromosomal ade6 alleles.

  8. THE STRUCTURE AND MECHANICAL PROPERTIES OF SPINES FROM THE CACTUS OPUNTIA FICUS-INDICA

    Directory of Open Access Journals (Sweden)

    Wolfgang Gindl-Altmutter,

    2012-01-01

    Full Text Available The mechanical properties and structure of cactus Opuntia ficus-indica spines were characterised in bending and by means of x-ray diffraction. Using spruce wood cell walls for reference, the modulus of elasticity of Opuntia cactus spines was high in absolute terms, but comparable when specific values were considered, which can be explained by similarities in the cell wall structure of both materials. Differently from the modulus of elasticity, the bending strength of cactus spines was unexpectedly high both in absolute and in specific terms. The unique cellulose-arabinan composite structure of cactus spines, together with high cellulose crystallinity, may explain this finding.

  9. Unique functional properties of conserved arginine residues in the lentivirus lytic peptide domains of the C-terminal tail of HIV-1 gp41.

    Science.gov (United States)

    Kuhlmann, Anne-Sophie; Steckbeck, Jonathan D; Sturgeon, Timothy J; Craigo, Jodi K; Montelaro, Ronald C

    2014-03-14

    A previous study from our laboratory reported a preferential conservation of arginine relative to lysine in the C-terminal tail (CTT) of HIV-1 envelope (Env). Despite substantial overall sequence variation in the CTT, specific arginines are highly conserved in the lentivirus lytic peptide (LLP) motifs and are scarcely substituted by lysines, in contrast to gp120 and the ectodomain of gp41. However, to date, no explanation has been provided to explain the selective incorporation and conservation of arginines over lysines in these motifs. Herein, we address the functions in virus replication of the most conserved arginines by performing conservative mutations of arginine to lysine in the LLP1 and LLP2 motifs. The presence of lysine in place of arginine in the LLP1 motif resulted in significant impairment of Env expression and consequently virus replication kinetics, Env fusogenicity, and incorporation. By contrast, lysine exchanges in LLP2 only affected the level of Env incorporation and fusogenicity. Our findings demonstrate that the conservative lysine substitutions significantly affect Env functional properties indicating a unique functional role for the highly conserved arginines in the LLP motifs. These results provide for the first time a functional explanation to the preferred incorporation of arginine, relative to lysine, in the CTT of HIV-1 Env. We propose that these arginines may provide unique functions for Env interaction with viral or cellular cofactors that then influence overall Env functional properties.

  10. Quantitative Analysis of Major Factors Affecting Black Carbon Transport and Concentrations in the Unique Atmospheric Structures of Urban Environment

    Science.gov (United States)

    Liang, Marissa Shuang

    Black carbon (BC) from vehicular emission in transportation is a principal component of particulate matters ≤ 2.5 mum (PM2.5). PM2.5 and other diesel emission pollutants (e.g., NOx) are regulated by the Clean Air Act (CAA) according to the National Ambient Air Quality standards (NAAQS). This doctoral dissertation details a study on transport behaviors of black carbon and PM2.5 from transportation routes, their relations with the atmospheric structure of an urban formation, and their relations with the use of biodiesel fuels. The results have implications to near-road risk assessment and to the development of sustainable transportation solutions in urban centers. The first part of study quantified near-roadside black carbon transport as a function of particulate matter (PM) size and composition, as well as microclimatic variables (temperature and wind fields) at the interstate highway I-75 in northern Cincinnati, Ohio. Among variables examined, wind speed and direction significantly affect the roadside transport of black carbon and hence its effective emission factor. Observed non-Gaussian dispersion occurred during low wind and for wind directions at acute angles or upwind to the receptors, mostly occurring in the morning hours. Meandering of air pollutant mass under thermal inversion is likely the driving force. In contrary, Gaussian distribution predominated in daytime of strong downwinds. The roles of urban atmospheric structure, wind fields, and the urban heat island (UHI) effects were further examined on pollutant dispersion and transport. Spatiotemporal variations of traffic flow, atmospheric structure, ambient temperature and PM2.5 concentration data from 14 EPA-certified NAAQS monitoring stations, were analyzed in relation to land-use in the Cincinnati metropolitan area. The results show a decade-long UHI effects with higher interior temperature than that in exurban, and a prominent nocturnal thermal inversion frequent in urban boundary layer. The

  11. Terminal lipophilization of a unique DNA dodecamer by various nucleolipid headgroups: Their incorporation into artificial lipid bilayers and hydrodynamic properties

    Directory of Open Access Journals (Sweden)

    Emma Werz

    2015-06-01

    Full Text Available A series of six cyanine-5-labeled oligonucleotides (LONs 10–15, each terminally lipophilized with different nucleolipid head groups, were synthesized using the recently prepared phosphoramidites 4b–9b. The insertion of the LONs within an artificial lipid bilayer, composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC and 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE, was studied by single molecule fluorescence spectroscopy and microscopy with the help of an optically transparent microfluidic sample carrier with perfusion capabilities. The incorporation of the lipo-oligonucleotides into the bilayer was studied with respect to efficiency (maximal bilayer brightness as well as stability against perfusion (final stable bilayer brightness. Attempts to correlate these parameters with the log P values of the corresponding nucleolipid head groups failed, a result which clearly demonstrates that not only the lipophilicity but mainly the chemical structure and topology of the head group is of decisive importance for the optimal interaction of a lipo-oligonucleotide with an artificial lipid bilayer. Moreover, fluorescence half-live and diffusion time values were measured to determine the diffusion coefficients of the lipo-oligonucleotides.

  12. 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

  13. AN ANALYTICAL APPROACH TO GENERATE UNIQUE SONG SIGNAL (AUSS

    Directory of Open Access Journals (Sweden)

    Uttam Kr. Mondal

    2013-02-01

    Full Text Available Embedding uniqueness in characteristics of song signal and accustoming changes of environment is one of the challenging issues for researchers with maintaining its audible quality. Researchers are modifying or manipulating audio signal properties for generating uniqueness in content such a manner that will not vary so much in changed environment or changes can be easily defined due to unique structure of song signal. In this paper, an approach has been made based on defining a symmetric structure of song signal, followed by some secret code embedding in a specified manner will not alter the trade off ratio of embedding/modifying data but provide uniqueness in properties, even retain the properties in changing environment/ format. Therefore, authentication of song signal is easily achieved with these self manipulated properties. A comparative study has been made with similar existing techniques and experimental results are also supported with mathematical formula based on Microsoft WAVE (".wav" stereo sound file.

  14. Metal borohydrides and derivatives - synthesis, structure and properties

    DEFF Research Database (Denmark)

    Paskevicius, Mark; Jepsen, Lars Haahr; Schouwink, Pascal

    2017-01-01

    review new synthetic strategies along with structural, physical and chemical properties for metal borohydrides, revealing a number of new trends correlating composition, structure, bonding and thermal properties. These new trends provide general knowledge and may contribute to the design and discovery...

  15. Design of Hybrid Solid Polymer Electrolytes: Structure and Properties

    Science.gov (United States)

    Bronstein, Lyudmila M.; Karlinsey, Robert L.; Ritter, Kyle; Joo, Chan Gyu; Stein, Barry; Zwanziger, Josef W.

    2003-01-01

    This paper reports synthesis, structure, and properties of novel hybrid solid polymer electrolytes (SPE's) consisting of organically modified aluminosilica (OM-ALSi), formed within a poly(ethylene oxide)-in-salt (Li triflate) phase. To alter the structure and properties we fused functionalized silanes containing poly(ethylene oxide) (PEO) tails or CN groups.

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

    OpenAIRE

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

    2016-01-01

    RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent acce...

  17. Electronic structure and magnetic properties of solids

    Science.gov (United States)

    Savrasov, Sergej Y.; Toropova, Antonina; Katsnelson, Mikhail I.; Lichtenstein, Alexander I.; Antropov, Vladimir; Kotliar, Gabriel

    2005-05-01

    We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

  18. Electronic structure and magnetic properties of solids

    OpenAIRE

    Savrasov, S. Y.; Toropova, A.; Katsnelson, M. I.; Lichtenstein, A. I.; Antropov, V.; Kotliar, G.

    2005-01-01

    We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent magnetisations for a number of real systems are presented for illustrative purposes.

  19. Facile synthesis and unique physicochemical properties of three-dimensionally ordered macroporous magnesium oxide, gamma-alumina, and ceria-zirconia solid solutions with crystalline mesoporous walls.

    Science.gov (United States)

    Li, Huining; Zhang, Lei; Dai, Hongxing; He, Hong

    2009-05-18

    excellent CO(2) adsorption behaviors, whereas the 3DOM Ce(0.6)Zr(0.4)O(2) sample exhibited exceptional low-temperature reducibility. The unique physicochemical properties associated with the copresence of 3DOM and mesoporous walls make these porous materials ideal candidates for applications in heterogeneous catalysis and CO(2) adsorption.

  20. Structure/property development in aPET during large strain, solid phase polymer processing

    Science.gov (United States)

    Martin, Peter; Mohamed, Raja Roslan Raja

    2015-12-01

    Amorphous Polyethylene terephthalate (aPET) is increasingly of interest for the polymer packaging industry due to its blend of excellent mechanical properties and most importantly its ease of recyclability. Among the major commercial polymers it is almost unique in the degree of improvement in mechanical properties that can be obtained through process-induced strain. For many years these unique properties have been very successfully exploited in the injection stretch blow molding process, where it is deliberately stretched to very large strains using extremely high pressures. However, the material is now also being used in much lower pressure processes such as thermoforming where its properties are often not fully exploited. In this work the change in structure and properties of aPET with strain is systematically investigated using a high speed biaxial stretching machine. The aim was to demonstrate how the properties of the material could be controlled by large strain, high temperature biaxial stretching processes such as thermoforming and blow molding. The results show that property changes in the material are driven by orientation and the onset of rapid strain hardening at large strains. This in turn is shown to vary strongly with process-induced parameters such as the strain rate and the mode and magnitude of biaxial deformation.

  1. Fundamentals of amorphous solids structure and properties

    CERN Document Server

    Stachurski, Zbigniew H

    2014-01-01

    Long awaited, this textbook fills the gap for convincing concepts to describe amorphous solids. Adopting a unique approach, the author develops a framework that lays the foundations for a theory of amorphousness. He unravels the scientific mysteries surrounding the topic, replacing rather vague notions of amorphous materials as disordered crystalline solids with the well-founded concept of ideal amorphous solids. A classification of amorphous materials into inorganic glasses, organic glasses, glassy metallic alloys, and thin films sets the scene for the development of the model of ideal amorph

  2. Modified Optical Properties of Semiconductor Quantum Dots by Photonic Structures

    Institute of Scientific and Technical Information of China (English)

    XIAOMin

    2004-01-01

    Specially designed photonic structures, such as photonic crystals, can prevent light from propagating in certain directions with specified frequencies. Such photonic stsuctures exhibit many unique features that are highly desirable for the manufacture of photonic integrated circuits. There has been great interest in controlling

  3. The unique axon trajectory of the accessory nerve is determined by intrinsic properties of the neural tube in the avian embryo.

    Science.gov (United States)

    Bai, Zhongtian; Pu, Qin; Haque, Ziaul; Wang, Jianlin; Huang, Ruijin

    2016-05-01

    The accessory nerve is a cranial nerve, composed of only motor axons, which control neck muscles. Its axons ascend many segments along the lateral surface of the cervical spinal cord and hindbrain. At the level of the first somite, they pass ventrally through the somitic mesoderm into the periphery. The factors governing the unique root trajectory are unknown. Ablation experiments at the accessory nerve outlet points have shown that somites do not regulate the trajectory of the accessory nerve fibres. Factors from the neural tube that may control the longitudinal pathfinding of the accessory nerve fibres were tested by heterotopic transplantations of an occipital neural tube to the cervical and thoracic level. These transplantations resulted in a typical accessory nerve trajectory in the cervical and thoracic spinal cord. In contrast, cervical neural tube grafts were unable to give rise to the typical accessory nerve root pattern when transplanted to occipital level. Our results show that the formation of the unique axon root pattern of the accessory nerve is an intrinsic property of the neural tube.

  4. Glancing angle deposited Al-doped ZnO nanostructures with different structural and optical properties

    Energy Technology Data Exchange (ETDEWEB)

    Yildiz, A., E-mail: yildizab@gmail.com [Department of Physics and Astronomy, University of Arkansas at Little Rock, Little Rock, AR 72204 (United States); Department of Energy Systems Engineering, Faculty of Engineering and Natural Sciences, Yıldırım Beyazıt University, Ankara (Turkey); Cansizoglu, H. [Department of Physics and Astronomy, University of Arkansas at Little Rock, Little Rock, AR 72204 (United States); Turkoz, M. [Department of Physics and Astronomy, University of Arkansas at Little Rock, Little Rock, AR 72204 (United States); Department of Electrical-Electronic Engineering, Faculty of Engineering, University of Karabuk, Karabuk (Turkey); Abdulrahman, R.; Al-Hilo, Alaa; Cansizoglu, M.F.; Demirkan, T.M.; Karabacak, T. [Department of Physics and Astronomy, University of Arkansas at Little Rock, Little Rock, AR 72204 (United States)

    2015-08-31

    Al-doped ZnO (AZO) nanostructure arrays with different shapes (tilted rods, vertical rods, spirals, and zigzags) were fabricated by utilizing glancing angle deposition (GLAD) technique in a DC sputter growth unit at room temperature. During GLAD, all the samples were tilted at an oblique angle of about 90° with respect to incoming flux direction. In order to vary the shapes of nanostructures, each sample was rotated at different speeds around the substrate normal axis. Rotation speed did not only affect the shape but also changed the microstructural and optical properties of GLAD AZO nanostructures. The experimental results reveal that GLAD AZO nanostructures of different shapes each have unique morphological, crystal structure, mechanical, and optical properties determined by scanning electron microscopy, X-ray diffraction, transmission, and reflectance measurements. Vertical nanorods display the largest grain size, minimum strain, lowest defect density, and highest optical transmittance compared to the other shapes. Growth dynamics of GLAD has been discussed to explain the dependence of structural and optical properties of nanostructures on the substrate rotation speed. - Highlights: • Al-doped ZnO (AZO) nanostructures with different shapes were fabricated. • They have unique morphological, crystal structure, and optical properties. • Vertical AZO nanorods show an enhanced optical transmittance.

  5. Structure and Properties of Energetic Materials

    Science.gov (United States)

    1992-12-02

    7.76 9.11 30 Gurney energy (MJ/kg) 1.1 1.6 30 Heat of detonation (MJ/kg) -5.02 -6.78 30 In Table 2 we compare the properties of TATB and...velocity of HMX is some 17% greater than that of TATB, the Gurney energy 45% greater, and the heat of detonation 35% greater One reason that TATB...MJ/kg) 1.1 1.6 30 Heat of detonation (MJ/kg) -5.02 -6.78 30 In Table 2 we compare the properties of TATB and cyclotetramethylenetetranitramine (HMX

  6. Fine Structure in the Circumstellar Environment of a Young, Solar-like Star the Unique Eclipses of KH 15D

    CERN Document Server

    Herbst, W; Vrba, F J; Ibrahimov, M A; Bailer-Jones, C A L; Mundt, R; Lamm, M J; Mazeh, T; Webster, Z T; Haisch, K E; Williams, E C; Rhodes, A H; Balonek, T J; Riffeser, A; Herbst, William; Hamilton, Catrina M.; Vrba, Frederick J.; Ibrahimov, Mansur A.; Bailer-Jones, Coryn A.L.; Mundt, Reinhard; Lamm, Markus; Mazeh, Tsevi; Webster, Zodiac T.; Haisch, Karl E.; Williams, Eric C.; Rhodes, Andrew H.; Balonek, Thomas J.; Riffeser, Alexander Scholz and Arno

    2002-01-01

    Results of an international campaign to photometrically monitor the unique pre-main sequence eclipsing object KH 15D are reported. An updated ephemeris for the eclipse is derived that incorporates a slightly revised period of 48.36 d. There is some evidence that the orbital period is actually twice that value, with two eclipses occurring per cycle. The extraordinary depth (~3.5 mag) and duration (~18 days) of the eclipse indicate that it is caused by circumstellar matter, presumably the inner portion of a disk. The eclipse has continued to lengthen with time and the central brightness reversals are not as extreme as they once were. V-R and V-I colors indicate that the system is slightly bluer near minimum light. Ingress and egress are remarkably well modeled by the passage of a knife-edge across a limb-darkened star. Possible models for the system are briefly discussed.

  7. Electronic Properties of low dimensional structures

    CERN Document Server

    Bendounan, Azzedine

    2010-01-01

    Exotic phenomena about the behavior of electrons inside the solid were a long time ago predicted by the quantum mechanic physics and are only recently experimentally observed, in particular for systems of extremely reduced dimensions. Here, I report on recent experimental observation of fundamental effect concerning the dispersion properties of the surface state influenced by the presence of surface reconstruction.

  8. Structure-Property Relationship of Thermoset Nanocomposites

    NARCIS (Netherlands)

    Faraz, M.I.

    2013-01-01

    In this thesis we report the synthesis, characterization and thermo-mechanical properties of a high-temperature resistant themoset nanocomposite system based on an aero-space-grade Bismaleimide resin. Various processing techniques with various fillers are used. The emphasis is on establishing the re

  9. One-pot synthesis of biocompatible Te-phenol formaldehyde resin core-shell nanowires with uniform size and unique fluorescent properties by a synergized soft-hard template process

    Energy Technology Data Exchange (ETDEWEB)

    Qian Haisheng; Zhu Enbo; Zheng Shunji; Yang Xingyun; Li Liangchao; Tong Guoxiu [Department of Chemistry, College of Chemistry and Life Science, Zhejiang Normal University, Jinhua 321004 (China); Li Zhengquan; Hu Yong; Guo Changfa [Institute of Physical Chemistry, Zhejiang Normal University, Jinhua 321004 (China); Guo Huichen, E-mail: shqian@zjnu.cn, E-mail: ghch-2004@hotmail.com [State Key Laboratory of Veterinary Etiological Biology and Key Laboratory of Animal Virology of Ministry of Agriculture, Lanzhou Veterinary Research Institute, Chinese Academy of Agricultural Sciences, Xujiaping 11, Lanzhou, Gansu 730046 (China)

    2010-12-10

    One-pot hydrothermal process has been developed to synthesize uniform Te-phenol formaldehyde resin core-shell nanowires with unique fluorescent properties. A synergistic soft-hard template mechanism has been proposed to explain the formation of the core-shell nanowires. The Te-phenol formaldehyde resin core-shell nanowires display unique fluorescent properties, which give strong luminescent emission in the blue-violet and green regions with excitation wavelengths of 270 nm and 402 nm, respectively.

  10. Systematic study of grain boundary atomistic structures and related properties in cubic zirconia bicrystals

    Energy Technology Data Exchange (ETDEWEB)

    Shibata, N.; Ikuhara, Y. [Inst. of Engineering Innovation, Univ. of Tokyo, Tokyo (Japan); Oba, F. [Dept. of Materials Science and Engineering, Graduate School of Engineering, Kyoto Univ., Kyoto (Japan); Yamamoto, T. [Dept. of Advanced Materials Science, Graduate School of Frontier Science, Univ. of Tokyo, Kashiwa, Chiba (Japan)

    2005-02-01

    Systematic grain boundary study of cubic zirconia has been conducted by using bicrystals. It is clearly demonstrated that grain boundary atomistic structures dramatically change according to the misorientations and plane orientations of the boundaries, resulting in a dramatic change of excess energies and solute segregation behaviors. Combining with theoretical calculations, it is found that grain boundaries possess unique coordination-deficient cation sites at the cores, and their densities have a clear correlation with these properties in high-angle grain boundaries. This result indicates that grain boundary properties in ceramics are possibly determined by the accumulation of coordination-deficient sites. Thus, systematic grain boundary study using bicrystal offers fundamental understandings of the relationship between atomistic structures and properties in ceramic grain boundaries. (orig.)

  11. Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO3

    Science.gov (United States)

    Furushima, Yuho; Nakamura, Atsutomo; Tochigi, Eita; Ikuhara, Yuichi; Toyoura, Kazuaki; Matsunaga, Katsuyuki

    2016-10-01

    Dislocations in crystalline materials constitute unique, atomic-scale, one-dimensional structure and have a potential to induce peculiar physical properties that are not found in the bulk. In this study, we fabricated LiNbO3 bicrystals with low angle tilt grain boundaries and investigated the relationship between the atomic structure of the boundary dislocations and their electrical conduction properties. Observations by using transmission electron microscopy revealed that dislocation structures at the (0001) low angle tilt grain boundaries depend on the tilt angle of the boundaries. Specifically, the characteristic dislocation structures with a large Burgers vector were formed in the boundary with the tilt angle of 2°. It is noteworthy that only the grain boundary of 2° exhibits distinct electrical conductivity after reduction treatment, although LiNbO3 is originally insulating. This unique electrical conductivity is suggested to be due to the characteristic dislocation structures with a large Burgers vector.

  12. Structure-Function-Property-Design Interplay in Biopolymers: Spider Silk

    Science.gov (United States)

    Tokareva, Olena; Jacobsen, Matthew; Buehler, Markus; Wong, Joyce; Kaplan, David L.

    2013-01-01

    Spider silks have been a focus of research for almost two decades due to their outstanding mechanical and biophysical properties. Recent advances in genetic engineering have led to the synthesis of recombinant spider silks, thus helping to unravel a fundamental understanding of structure-function-property relationships. The relationships between molecular composition, secondary structures, and mechanical properties found in different types of spider silks are described, along with a discussion of artificial spinning of these proteins and their bioapplications, including the role of silks in biomineralization and fabrication of biomaterials with controlled properties. PMID:23962644

  13. Structure-function-property-design interplay in biopolymers: spider silk.

    Science.gov (United States)

    Tokareva, Olena; Jacobsen, Matthew; Buehler, Markus; Wong, Joyce; Kaplan, David L

    2014-04-01

    Spider silks have been a focus of research for almost two decades due to their outstanding mechanical and biophysical properties. Recent advances in genetic engineering have led to the synthesis of recombinant spider silks, thus helping to unravel a fundamental understanding of structure-function-property relationships. The relationships between molecular composition, secondary structures and mechanical properties found in different types of spider silks are described, along with a discussion of artificial spinning of these proteins and their bioapplications, including the role of silks in biomineralization and fabrication of biomaterials with controlled properties. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  14. Composition-structure-property relation of oxide glasses

    DEFF Research Database (Denmark)

    Hermansen, Christian

    The composition of glass can be varied continuously within their glass-forming regions. This compositional flexibility makes it possible to tailor the properties of a glass for a variety of specific uses. In the industry such tailoring is done on a trial-and-error basis with only the intuition...... also increases such properties. Yet, these rules are not strictly followed even for the simplest binary oxide glasses, such as alkali silicates, borates and phosphates. In this thesis it is argued that the missing link between composition and properties is the glass structure. Structural models...... capable of ab initio prediction of the oxide glass properties from composition....

  15. Structural Stability and Optical Properties of Nanomaterials with Reconstructed Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Puzder, A; Williamson, A; Reboredo, F; Galli, G

    2003-10-24

    The authors present density functional and quantum Monte Carlo calculations of the stability and optical properties of semiconductor nanomaterials with reconstructed surfaces. they predict the relative stability of silicon nanostructures with reconstructed and unreconstructed surfaces, and show that surface step geometries unique to highly curved surfaces dramatically reduce the optical gaps and decrease excitonic lifetimes. These predictions provide an explanation of both the variations in the photoluminescence spectra of colloidally synthesized nanoparticles and observed deep gap levels in porous silicon.

  16. Interconvertions between delta-lactam and delta-lactone derivatives initiated by unique transannular interactions of the rigid cyclohexane boat structure in pentacycloundecane.

    Science.gov (United States)

    Kruger, Hendrik G; Martins, Frans J C; Viljoen, Agatha M

    2004-07-09

    The pentacycloundecane (PCU) cage structure resembles a perfect boat conformation, and for the first time unique lactam/lactone interconversions on the flagpole carbons of a cyclohexane boat structure are reported. The syntheses of a novel dihydroxy-PCU-delta-lactone and two novel N-substituted PCU-delta-lactams are reported. Hydrolysis of some of the PCU-delta-lactam compounds produced delta-lactones, and reaction of the lactones with ammonia or primary amines again produced delta-lactams. Reaction mechanisms to account for the unusual interconversion reactions induced by transannular interactions are proposed.

  17. Structure sensitive properties of KTP-type crystals

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    Adding various dopants during the growth of the parent KTiOPO4 (KTP) crystal has given rise to an extensive series of KTP-type crystals. The doped KTP or KTP-type crystals often have very subtle structural variations from pure KTP crystals. As a result of these structural changes the KTP-type crystals often exhibit different physical properties, which may be referred to as structure sensitive properties. It is possible to fine-tune the nonlinear optical properties of KTP crystals through doping. This results in a broad range of applications for KTP-type crystals.

  18. Structure and properties of diamond and diamond-like films

    Energy Technology Data Exchange (ETDEWEB)

    Clausing, R.E. [Oak Ridge National Lab., TN (United States)

    1993-01-01

    This section is broken into four parts: (1) introduction, (2) natural IIa diamond, (3) importance of structure and composition, and (4) control of structure and properties. Conclusions of this discussion are that properties of chemical vapor deposited diamond films can compare favorably with natural diamond, that properties are anisotropic and are a strong function of structure and crystal perfection, that crystal perfection and morphology are functions of growth conditions and can be controlled, and that the manipulation of texture and thereby surface morphology and internal crystal perfection is an important step in optimizing chemically deposited diamond films for applications.

  19. The Structure of the Poxvirus A33 Protein Reveals a Dimer of Unique C-Type Lectin-Like Domains

    Energy Technology Data Exchange (ETDEWEB)

    Su, Hua-Poo; Singh, Kavita; Gittis, Apostolos G.; Garboczi, David N. (NIH)

    2010-11-03

    The current vaccine against smallpox is an infectious form of vaccinia virus that has significant side effects. Alternative vaccine approaches using recombinant viral proteins are being developed. A target of subunit vaccine strategies is the poxvirus protein A33, a conserved protein in the Chordopoxvirinae subfamily of Poxviridae that is expressed on the outer viral envelope. Here we have determined the structure of the A33 ectodomain of vaccinia virus. The structure revealed C-type lectin-like domains (CTLDs) that occur as dimers in A33 crystals with five different crystal lattices. Comparison of the A33 dimer models shows that the A33 monomers have a degree of flexibility in position within the dimer. Structural comparisons show that the A33 monomer is a close match to the Link module class of CTLDs but that the A33 dimer is most similar to the natural killer (NK)-cell receptor class of CTLDs. Structural data on Link modules and NK-cell receptor-ligand complexes suggest a surface of A33 that could interact with viral or host ligands. The dimer interface is well conserved in all known A33 sequences, indicating an important role for the A33 dimer. The structure indicates how previously described A33 mutations disrupt protein folding and locates the positions of N-linked glycosylations and the epitope of a protective antibody.

  20. The properties and structure of the carburizers

    Directory of Open Access Journals (Sweden)

    K. Janerka

    2010-01-01

    Full Text Available The results of examinations of the carburizers for foundry industry were presented in the article. The commonly used carburizers were selected for the experiments (anthracite, natural and synthetic graphite, petroleum coke of various grades, cupola coke and charcoal as well. The experiments consist of bulk and standard density, screen analysis (on the basis of it the equivalent diameter was calculated and the microstructure of the carburizers measurements. The chemical composition and basic properties of carburizers were described too.

  1. MPOD: A Material Property Open Database linked to structural information

    Science.gov (United States)

    Pepponi, Giancarlo; Gražulis, Saulius; Chateigner, Daniel

    2012-08-01

    Inspired by the Crystallography Open Database (COD), the Material Properties Open Database (MPOD) was given birth. MPOD aims at collecting and making publicly available at no charge tensorial properties (including scalar properties) of phases and linking such properties to structural information of the COD when available. MPOD files are written with the STAR file syntax, used and developed for the Crystallographic Information Files. A dictionary containing new definitions has been written according to the Dictionary Definition Language 1, although some tricks were adopted to allow for multiple entries still avoiding ambiguousness. The initial set includes mechanical properties, elastic stiffness and compliance, internal friction; electrical properties, resistivity, dielectric permittivity and stiffness, thermodynamic properties, heat capacity, thermal conductivity, diffusivity and expansion; electromechanical properties, piezoelectricity, electrostriction, electromechanical coupling; optical properties; piezooptic and photoelastic properties; superconducting properties, critical fields, penetration and coherence lengths. Properties are reported in MPOD files where the original published paper containing the data is cited and structural and experimental information is also given. One MPOD file contains information relative to only one publication and one phase. The files and the information contained therein can also be consulted on-line at http://www.materialproperties.org.

  2. Unique properties of the classical bovine spongiform encephalopathy strain and its emergence from H-type bovine spongiform encephalopathy substantiated by VM transmission studies.

    Science.gov (United States)

    Bencsik, Anna; Leboidre, Mikael; Debeer, Sabine; Aufauvre, Claire; Baron, Thierry

    2013-03-01

    In addition to classical bovine spongiform encephalopathy (C-BSE), which is recognized as being at the origin of the human variant form of Creutzfeldt-Jakob disease, 2 rare phenotypes of BSE (H-type BSE [H-BSE] and L-type BSE [L-BSE]) were identified in 2004. H-type BSE and L-BSE are considered to be sporadic forms of prion disease in cattle because they differ from C-BSE with respect to incubation period, vacuolar pathology in the brain, and biochemical properties of the protease-resistant prion protein (PrP) in natural hosts and in some mouse models that have been tested. Recently, we showed that H-BSE transmitted to C57Bl/6 mice resulted in a dissociation of the phenotypic features, that is, some mice showed an H-BSE phenotype, whereas others had a C-BSE phenotype. Here, these 2 phenotypes were further studied in VM mice and compared with cattle C-BSE, H-BSE, and L-BSE. Serial passages from the C-BSE-like phenotype on VM mice retained similarities with C-BSE. Moreover, our results indicate that strains 301V and 301C derived from C-BSE transmitted to VM and C57Bl/6 mice, respectively, are fundamentally the same strain. These VM transmission studies confirm the unique properties of the C-BSE strain and support the emergence of a strain that resembles C-BSE from H-BSE.

  3. Magnetic structures and properties of vanadium diiodide.

    NARCIS (Netherlands)

    Kuindersma, S. R.; Haas, C.; Sanchez, J. P.; Al, R.

    1979-01-01

    Single-crystal measurements of the magnetic susceptibilities of VI2 show an anomaly at a crit. temp. of ∼14 K. This anomaly can be ascribed to a magnetic phase transition from a 120° structure to a collinear arrangement of the spins with a magnetic unit cell amagn = a√3, bmagn = 2 a and cmagn = 2 c.

  4. New membrane structures with proton conducting properties

    DEFF Research Database (Denmark)

    Nørgaard, Casper Frydendal

    Perfluorosulfonic acid membranes (e.g. Nafion®) are the most widely applied electrolytes in Polymer Electrolyte Membrane Fuel Cells (PEMFCs) because of their good chemical stability, mechanical properties and high proton conductivity, when well hydrated. The upper limit of operating temperature...... [1, 2, 3]. Improved fuel cell performance from incorporation of hygroscopic oxides or solid proton conductors (e.g. zirconium phosphates) has been reported. The poster exhibits upcoming work in the field of composite electrolyte membranes at the University of Southern Denmark, combining radiation...

  5. Structure and Magnetic Properties of Lanthanide Nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Dickerson, James Henry [Vanderbilt Univ., Nashville, TN (United States)

    2014-06-01

    We have had considerable success on this project, particularly in the understanding of the relationship between nanostructure and magnetic properties in lanthanide nanocrystals. We also have successfully facilitated the doctoral degrees of Dr. Suseela Somarajan, in the Department of Physics and Astronomy, and Dr. Melissa Harrison, in the Materials Science Program. The following passages summarize the various accomplishments that were featured in 9 publications that were generated based on support from this grant. We thank the Department of Energy for their generous support of our research efforts in this area of materials science, magnetism, and electron microscopy.

  6. STRUCTURAL DECOMPOSITION AND ITS PROPERTIES OF LINEAR MULTIVARIABLE SINGULAR SYSTEMS

    Institute of Scientific and Technical Information of China (English)

    Minghua HE; Ben M. CHEN; Zongli LIN

    2007-01-01

    We present in this paper a structural decomposition for linear multivariable singular systems.Such a decomposition has a distinct feature of capturing and displaying all the structural properties,such as the finite and infinite zero structures, invertibility structures, and redundant dynamics of the given system. As its counterpart for non-singular systems, we believe that the technique is a powerful tool in solving control problems for singular systems.

  7. Functionalization of boron diiminates with unique optical properties: multicolor tuning of crystallization-induced emission and introduction into the main chain of conjugated polymers.

    Science.gov (United States)

    Yoshii, Ryousuke; Hirose, Amane; Tanaka, Kazuo; Chujo, Yoshiki

    2014-12-31

    In this article, we report the unique optical characteristics of boron diiminates in the solid states. We synthesized the boron diiminates exhibiting aggregation-induced emission (AIE). From the series of optical measurements, it was revealed that the optical properties in the solid state should be originated from the suppression of the molecular motions of the boron diiminate units. The emission colors were modulated by the substitution effects (λ(PL,crystal) = 448-602 nm, λ(PL,amorphous) = 478-645 nm). Strong phosphorescence was observed from some boron diiminates deriving from the effects of two imine groups. Notably, we found some of boron diiminates showed crystallization-induced emission (CIE) properties derived from the packing differences from crystalline to amorphous states. The 15-fold emission enhancement was observed by the crystallization (Φ(PL,crystal) = 0.59, Φ(PL,amorphous) = 0.04). Next, we conjugated boron diiminates with fluorene. The synthesized polymers showed good solubility in the common solvents, film formability, and thermal stability. In addition, because of the expansion of main-chain conjugation, the peak shifts to longer wavelength regions were observed in the absorption/emission spectra of the polymers comparing to those of the corresponding boron diiminate monomers (λ(abs) = 374-407 nm, λ(PL) = 509-628 nm). Furthermore, the absorption and the emission intensities were enhanced via the light-harvesting effect by the conjugation with fluorene. Finally, we also demonstrated the dynamic reversible alterations of the optical properties of the polymer thin films by exposing to acidic or basic vapors.

  8. Modified Optical Properties of Semiconductor Quantum Dots by Photonic Structures

    Institute of Scientific and Technical Information of China (English)

    XIAO Min

    2004-01-01

    @@ Specially designed photonic structures, such as photonic crystals, can prevent light from propagating in certain directions with specified frequencies.Such photonic stsuctures exhibit many unique features that are highly desirable for the manufacture of photonic integrated circuits.There has been great interest in controlling light-emitters via photonic structures, which can partially suppress and redirect spontaneous emission.Encapsulating an active material in a well-designed photonic structure can successively reduce the active volume.Because the dimensions of the active volume are reduced to a few micrometers, spontaneous emission control can be achieved, which can provide lasing with improved directional, modal control, and reduced noise.

  9. Detonation-synthesis nanodiamonds: synthesis, structure, properties and applications

    Energy Technology Data Exchange (ETDEWEB)

    Dolmatov, Valerii Yu [Federal State Unitary Enterprise Special Design-Technology Bureau (FSUE SDTB) ' ' Tekhnolog' ' at the St Petersburg State Institute of Technology (Technical University) (Russian Federation)

    2007-04-30

    The review outlines the theoretical foundations and industrial implementations of modern detonation synthesis of nanodiamonds and chemical purification of the nanodiamonds thus obtained. The structure, key properties and promising fields of application of detonation-synthesis nanodiamonds are considered.

  10. Nanodisperse Nickel Ferrite: Methods of Production, Structure and Magnetic Properties

    National Research Council Canada - National Science Library

    N Zaporina; J Grabis; M Maiorov; A Krumina; G Heidemane; D Bocharov

    2012-01-01

      Nanodisperse Nickel Ferrite: Methods of Production, Structure and Magnetic Properties The nickel ferrite nanoparticles were prepared using combustion synthesis and plasma chemical synthesis based on evaporation of coarse-grained...

  11. Fused aromatic thienopyrazines: structure, properties and function

    KAUST Repository

    Mondal, Rajib

    2010-01-01

    Recent development of a fused aromatic thieno[3.4-b]pyrazine system and their application in optoelectronic devices are reviewed. Introduction of a fused aromatic unit followed by side chain engineering, dramatically enhanced the charge carrier mobility in thin film transistor devices and mobilities up to 0.2 cm2/Vs were achieved. The optoelectronic properties of these fused aromatic thienopyrazine polymers (Eg = 1.3 to 1.6 eV, HOMO = -4.9 to -5.2 V) were tuned by introduction of various fused aromatic rings within thienopyrazine. By balancing the fundamental properties of these polymers, both high charge carrier mobilities and moderate PCEs in solar cells were achieved. Further, effects of copolymerizing units are discussed. Low band gap semiconducting polymer (Eg ∼ 1 eV) with high field effect mobility (0.044 cm2/Vs) was obtained using cyclopentadithiophene as copolymerizing unit. Finally, a molecular design approach to enhance the absorption coefficients is discussed, which resulted in improved power conversion efficiency in bulk heterojunction solar cells. © 2010 The Royal Society of Chemistry.

  12. Structure of associated sets to Midy's Property

    CERN Document Server

    Gilberto, García-Pulgarín; Miguel, Velásquez-Soto Juan

    2011-01-01

    Let $b$ be a positive integer greater than 1, $N$ a positive integer relatively prime to $b$, $ |b|_{N}$ the order of $b$ in the multiplicative group $% \\mathbb{U}_{N}$ of positive integers less than $N$ and relatively primes to $% N,$ and $x\\in\\mathbb{U}_{N}$. It is well known that when we write the fraction $\\frac{x}{N}$ in base $b$, it is periodic. Let $d,\\,k$ be positive integers with $% d\\geq2$ and such that $|b|_{N}=kd$ and $\\frac{x}{N}=0.% bar{a_{1}a_{2}...a_{|b|_{N}}}$ with the bar indicating the period and $a_{i}$ are digits in base $b$. We separate the period ${a_{1}a_{2}... a_{|b|_{N}}}$ in $d$ blocks of length $k$ and let $ A_{j}=[a_{(j-1)k+1}a_{(j-1)k+2}...a_{jk}]_{b} $ be the number represented in base $b$ by the $j-th$ block and $% S_{d}(x)=\\sum\\limits_{j=1}^{d}A_{j}$. If for all $x\\in\\mathbb{U}_{N}$, the sum $S_{d}(x)$ is a multiple of $b^{k}-1$ we say that $N$ has the Midy's property for $b$ and $d$. In this work we present some interesting properties of the set of positive integers $d$ such ...

  13. Comparison of petrophysical properties of impactites for four meteoritic impact structures

    Science.gov (United States)

    Popov, Y.; Mayr, S.; Romushkevich, R.; Burkhardt, H.; Wilhelm, H.

    2014-05-01

    We reanalyzed and compared unique data sets, which we obtained in the frame of combined petrophysical and geothermal investigations within scientific drilling projects on four impact structures: the Puchezh-Katunki impact structure (Vorotilovo borehole, Russia), the Ries impact structure (Noerdlingen-73 borehole, Germany), the Chicxulub impact structure (ICDP Yaxcopoil-1 borehole, Mexico), and the Chesapeake impact structure (ICDP-USGS-Eyreville borehole, USA). For a joined interpretation, we used the following previously published data: thermal properties, using the optical scanning technique, and porosities, both measured on densely sampled halfcores of the boreholes. For the two ICDP boreholes, we also used our previously published P-wave velocities measured on a subset of cores. We show that thermal conductivity, thermal anisotropy, porosity, and velocity can be correlated with shock metamorphism (target rocks of the Puchezh-Katunki and Ries impact structures), and confirm the absence of shock metamorphism in the samples taken from megablocks (Chicxulub and Chesapeake impact structure). The physical properties of the lithic impact breccias and suevites are influenced mainly by their impact-related porosity. Physical properties of lower porosity lithic impact breccias and suevites are also influenced by their chemical composition. These data allow for a distinction between different types of breccias due to differences concerning the texture and chemistry and the different amounts of melt and rock clasts.

  14. Kinetic and structural studies reveal a unique binding mode of sulfite to the nickel center in urease

    OpenAIRE

    Mazzei, Luca; Cianci, Michele; Benini, Stefano; Bertini, Leonardo; Musiani, Francesco; Ciurli, Stefano

    2016-01-01

    Urease is the most efficient enzyme known to date, and catalyzes the hydrolysis of urea using two Ni(II) ions in the active site. Urease is a virulence factor in several human pathogens, while causing severe environmental and agronomic problems. Sporosarcina pasteurii urease has been used extensively in the structural characterization of the enzyme. Sodium sulfite has been widely used as a preservative in urease solutions to prevent oxygen-induced oxidation, but its role as an inhibitor has a...

  15. The structural and magnetic properties of holmium/scandium superlattices

    DEFF Research Database (Denmark)

    Bryn-Jacobsen, C.; Cowley, R.A.; McMorrow, D.F.;

    1997-01-01

    The properties of Ho/Sc superlattices grown by molecular beam epitaxy (MBE) have been investigated using X-ray and neutron diffraction techniques. Structural studies reveal the novel existence of more than one a lattice parameter. Examining the magnetic properties, it is found that the Ho 4f...

  16. The structure of Aquifex aeolicus ribosomal protein S8 reveals a unique subdomain that contributes to an extremely tight association with 16S rRNA.

    Science.gov (United States)

    Menichelli, Elena; Edgcomb, Stephen P; Recht, Michael I; Williamson, James R

    2012-01-20

    The assembly of ribonucleoprotein complexes occurs under a broad range of conditions, but the principles that promote assembly and allow function at high temperature are poorly understood. The ribosomal protein S8 from Aquifex aeolicus (AS8) is unique in that there is a 41-residue insertion in the consensus S8 sequence. In addition, AS8 exhibits an unusually high affinity for the 16S ribosomal RNA, characterized by a picomolar dissociation constant that is approximately 26,000-fold tighter than the equivalent interaction from Escherichia coli. Deletion analysis demonstrated that binding to the minimal site on helix 21 occurred at the same nanomolar affinity found for other bacterial species. The additional affinity required the presence of a three-helix junction between helices 20, 21, and 22. The crystal structure of AS8 was solved, revealing the helix-loop-helix geometry of the unique AS8 insertion region, while the core of the molecule is conserved with known S8 structures. The AS8 structure was modeled onto the structure of the 30S ribosomal subunit from E. coli, suggesting the possibility that the unique subdomain provides additional backbone and side-chain contacts between the protein and an unpaired base within the three-way junction of helices 20, 21, and 22. Point mutations in the protein insertion subdomain resulted in a significantly reduced RNA binding affinity with respect to wild-type AS8. These results indicate that the AS8-specific subdomain provides additional interactions with the three-way junction that contribute to the extremely tight binding to ribosomal RNA.

  17. Organogels thermodynamics, structure, solvent role, and properties

    CERN Document Server

    Guenet, Jean-Michel

    2016-01-01

    This book provides a physics-oriented introduction to organogels with a comparison to polymer thermoreversible gels whenever relevant. The past decade has seen the development of a wide variety of newly-synthesized molecules that can spontaneously self-assemble or crystallize from their organic or aqueous solutions to produce fibrillar networks, namely organogels, with potential applications in organic electronics, light harvesting, bio-imaging, non-linear optics, and the like. This compact volume presents a detailed outlook of these novel molecular systems with special emphasis upon their thermodynamics, morphology, molecular structure, and rheology. The definition of these complex systems is also tackled, as well as the role of the solvent. The text features numerous temperature-phase diagrams for a variety of organogels as well as illustrations of their structures at the microscopic, mesoscopic and macroscopic level. A review of some potential applications is provided including hybrid functional materials ...

  18. Thermal structural properties of calcium tungstate

    Energy Technology Data Exchange (ETDEWEB)

    Senyshyn, Anatoliy; Hoelzel, Markus [Technische Univ. Darmstadt (Germany). Inst. for Materials Science; Technische Univ. Muenchen, Garching (Germany). Forschungsneutronenquelle Heinz Maier-Leibnitz FRM-II; Hansen, Thomas [Institute Laue-Langevin, Grenoble (France); Vasylechko, Leonid [Lviv Polytechnic National Univ. (Ukraine). Semiconductor Electronics Dept.; Mikhailik, Vitaliy [Diamond Light Source, Harwell Science and Innovation Campus, Didcot (United Kingdom); Oxford Univ. (United Kingdom). Dept. of Physics; Kraus, Hans [Oxford Univ. (United Kingdom). Dept. of Physics; Ehrenberg, Helmut [Technische Univ. Darmstadt (Germany). Inst. for Materials Science; IFW Dresden (Germany)

    2011-04-15

    The results of in-situ temperature-resolved powder diffraction studies of CaWO{sub 4} scheelite using both synchrotron radiation and neutron scattering are reported. The studies performed over a broad temperature range of 5-1773 K confirm the scheelite type of structure for calcium tungstate over the whole temperature range. The anisotropy of thermal expansion in calcium tungstate as well as the rigidity of WO{sub 4} complexes have been analysed in terms of bond distances, interatomic angles and anisotropic displacement parameters. The WO{sub 4}{sup 2-} complex anions showed a remarkable robustness in the whole studied temperature range, thus pointing out that the layered structure formed by two-dimensional CsCl-type arrangements of Ca cations and WO{sub 4} complexes is the primary reason for the anisotropy of thermal expansion in calcium tungstate. (orig.)

  19. The structural properties of sustainable, continuous change

    DEFF Research Database (Denmark)

    Håkonsson, Dorthe Døjbak; Klaas, Johann Peter; Carroll, Timothy

    2013-01-01

    Recent studies show that the relationship between structure and inertia in changing environments may be more complex than previously held and that the theoretical logics tying inertia with flexibility and efficiency remain incomplete. Using a computational model, this article aims to clarify this...... inertia. These are important insights, because they suggest that with the right design, organizations may be both more flexible and reliable than commonly believed....

  20. Structure-Property Relationships in Intercalated Graphite.

    Science.gov (United States)

    1984-10-15

    2% 293 (1984). 45. "Raman Microprobe Studies of the Structure of SbCls-Graphite Intercalation Compounds’, L.E. McNeil, J. Steinbeck , L. Salamanca-Riba...Using the Rutherford Backscattering-Channeling Teachnique’, G. Braunstein, B. Elman, J. Steinbeck , M.S. Dresseihaus, T. Venkatesan and B. Wilkens, to be...8217Razuan Mcroprobe Observation of Intercalate Contraction In Graphite Inter- calation Compounds’, L.E. McNeil, J. Steinbeck , L. Salamancar-Riba, and G

  1. Structure and properties of layered inorganic materials

    Institute of Scientific and Technical Information of China (English)

    Xue Duan

    2010-01-01

    @@ Inorganic layered materials are a class of advanced functional materials that have attracted considerable attention by virtue of their practical applications in a wide variety of fields. Sys-tematic studies of structure, design, synthesis, and fabrication processing may extend the range of practical utility of inor-ganic layered functional materials, in areas such as food industry,chemical industry, energy engineering, environmental engineer-ing, drug and gene delivery, electronics technology, and materials protection.

  2. Structure-Property Characterization of the Crinkle-Leaf Peach Wood Phenotype: A Future Model System for Wood Properties Research?

    Science.gov (United States)

    Wiedenhoeft, Alex C.; Arévalo, Rafael; Ledbetter, Craig; Jakes, Joseph E.

    2016-09-01

    Nearly 400 million years of evolution and field-testing by the natural world has given humans thousands of wood types, each with unique structure-property relationships to study, exploit, and ideally, to manipulate, but the slow growth of trees makes them a recalcitrant experimental system. Variations in wood features of two genotypes of peach ( Prunus persica L.) trees, wild-type and crinkle-leaf, were examined to elucidate the nature of weak wood in crinkle-leaf trees. Crinkle-leaf is a naturally-occurring mutation in which wood strength is altered in conjunction with an easily observed `crinkling' of the leaves' surface. Trees from three vigor classes (low growth rate, average growth rate, and high growth rate) of each genotype were sampled. No meaningful tendency of dissimilarities among the different vigor classes was found, nor any pattern in features in a genotype-by-vigor analysis. Wild-type trees exhibited longer vessels and fibers, wider rays, and slightly higher specific gravity. Neither cell wall mechanical properties measured with nanoindentation nor cell wall histochemical properties were statistically or observably different between crinkle-leaf and wild-type wood. The crinkle-leaf mutant has the potential to be a useful model system for wood properties investigation and manipulation if it can serve as a field-observable vegetative marker for altered wood properties.

  3. Structure and Properties of Liquid Crystals

    CERN Document Server

    Blinov, Lev M

    2011-01-01

    This book by Lev M. Blinov is ideal to guide researchers from their very first encounter with liquid crystals to the level where they can perform independent experiments on liquid crystals with a thorough understanding of their behaviour also in relation to the theoretical framework. Liquid crystals can be found everywhere around us. They are used in virtually every display device, whether it is for domestic appliances of for specialized technological instruments. Their finely tunable optical properties make them suitable also for thermo-sensing and laser technologies. There are many monographs written by prominent scholars on the subject of liquid crystals. The majority of them presents the subject in great depth, sometimes focusing on a particular research aspect, and in general they require a significant level of prior knowledge. In contrast, this books aims at an audience of advanced undergraduate and graduate students in physics, chemistry and materials science. The book consists of three parts: the firs...

  4. Thermoelectric Properties of Silicon Microchannel Plates Structures

    Energy Technology Data Exchange (ETDEWEB)

    Ci, P L; Shi, J; Wang, F; Sun, L; Xu, S H; Yang, P X; Wang, L W [Laboratory of Polar Materials and Devices, Ministry of Education, and Department of Electronic Engineering, East China Normal University, Shanghai 200241 (China); Chu, Paul K, E-mail: lwwang@ee.ecnu.edu.cn [Department of Physics and Material Sciences, City University of Hong Kong, Tat Chee Avenue, Kowloon (Hong Kong)

    2011-02-01

    We have fabricated silicon microchannel plates (MCPs) by photo-assisted electrochemical etching (PAECE) and determined the thermoelectric properties by measuring the Seebeck coefficient of the samples. The samples are composed of regular arrayed lattices with a width of about 5 {mu}m and spacing of about 1 {mu}m. The Seebeck coefficient along the edge of the lattice is 466 {mu}V/K. The silicon MCPs are potential materials for power generation and refrigeration. After oxidation from 30 minutes to 70 minutes and removing the silicon dioxide layer by buffered hydrofluoric acid, the samples show an improved coefficient as high as 1019 {mu}V/K after repeating oxidation and etching 5 times. Our results show that the Seebeck coefficient increases when the wall of the silicon MCPs is thinned.

  5. Structural Properties and Phonon dispertion of NACl

    Directory of Open Access Journals (Sweden)

    R. Khoda-Bakhsh

    2001-06-01

    Full Text Available   Although many phenomena in condensed matter Physics can be understood on the basis of a model, there are also considerable number of physical properties of solid which can not be explained except in the framework of lattice dynamics.   We have calculated the phonon frequencies of Na Cl, using an approach which is a combination of frozen phonon and force constants methods in the framework of density functional pseudopotential theory. The dispersion relation curves, were calculated along symmetry direction Δ,  Σ  and  Ù. We also calculated Grunesein parameters for all modes at X and L points in Brillion zone. The calcutions are made in the framework of density functional and pseudopotential theory, using super cell method, with the valence orbitals expanded in plane waves.

  6. 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.

  7. Structure-property relationships in graphene/polymer nanocomposites

    Science.gov (United States)

    Iqbal, Muhammad Z.

    Graphene's unique combination of excellent electrical, thermal, and mechanical properties can provide multi-functional reinforcement for polymer nanocomposites. However, poor dispersion of graphene in non-polar polyolefins limits its applications as a universal filler. Thus, the overall goal of this thesis was to improve graphene's dispersion in graphene/polyolefin nanocomposites and develop processing-structure-property relationships. A new polymer matrix was synthesized by blending polyethylene (PE) with oxidized polyethylene (OPE). Inclusion of OPE in PE produced miscible blends, but the miscibility decreased with increasing OPE loading. Meanwhile, the Young's modulus of blends increased with increasing OPE concentration, attributed to decreased long period order in PE and increased crystallinity. In addition, the miscibility of OPE in PE substantially reduced the viscosity of blends. Using thermally reduced graphene (TRG) produced by simultaneous thermal exfoliation and reduction of graphite oxide, electrically conductive nanocomposites were manufactured by incorporating TRG in PE/OPE blends via solution blending. The rheological and electrical percolations decreased substantially to 0.3 and 0.13 vol% of TRG in PE/OPE/TRG nanocomposites compared to 1.0 and 0.3 vol% in PE/TRG nanocomposites. Improved dispersion of TRG in blends was attributed to increased TRG/polymer interactions, leading to high aspect ratio of the dispersed TRG. A universal Brownian dispersion mechanism for graphene was concluded similar to that of carbon nanotubes, following the Doi-Edwards theory. Furthermore, the improved dispersion of TRG correlated with the formation of surface fractals in PE/OPE/TRG nanocomposites, whereas the poor dispersion of TRG in PE led to the formation of only mass fractals. Moreover, graphene and carbon black (CB) were combined as a synergic filler for manufacturing electrically conductive PE nanocomposites. Smaller fractals were observed at lower CB

  8. Kinetic and structural studies reveal a unique binding mode of sulfite to the nickel center in urease.

    Science.gov (United States)

    Mazzei, Luca; Cianci, Michele; Benini, Stefano; Bertini, Leonardo; Musiani, Francesco; Ciurli, Stefano

    2016-01-01

    Urease is the most efficient enzyme known to date, and catalyzes the hydrolysis of urea using two Ni(II) ions in the active site. Urease is a virulence factor in several human pathogens, while causing severe environmental and agronomic problems. Sporosarcina pasteurii urease has been used extensively in the structural characterization of the enzyme. Sodium sulfite has been widely used as a preservative in urease solutions to prevent oxygen-induced oxidation, but its role as an inhibitor has also been suggested. In the present study, isothermal titration microcalorimetry was used to establish sulfite as a competitive inhibitor for S. pasteurii urease, with an inhibition constant of 0.19mM at pH7. The structure of the urease-sulfite complex, determined at 1.65Å resolution, shows the inhibitor bound to the dinuclear Ni(II) center of urease in a tridentate mode involving bonds between the two Ni(II) ions in the active site and all three oxygen atoms of the inhibitor, supporting the observed competitive inhibition kinetics. This coordination mode of sulfite has never been observed, either in proteins or in small molecule complexes, and could inspire synthetic coordination chemists as well as biochemists to develop urease inhibitors based on this chemical moiety.

  9. Qanat -a unique system of water supply in iran. Specifics of structures and principles of engineering devices

    Directory of Open Access Journals (Sweden)

    Rodionovskaya Inna Serafimovna

    2016-11-01

    Full Text Available A considerable part of the world population is living in a geographical belt of hot and dry climate. The rainfalls there are rare and there is lack of fresh water basins and water sources. That’s why a powerful water supply system was developed here, which has been operating for centuries, and a technology of its construction has been improved to the level of art. The specific nature of hydro-technical water supply system of Iranian settlements is considered in this article. Such specificity is typical for the regions with mountain relief in the conditions of hot-dry climate. Also, the construction characteristics of the system, its structure and building components are given as well as short information about the features of buildings constructions and their technical operation. Functional, urban-architectural and environmental aspects are considered; the influence of the hydraulic system on the population resettlement is specified. The role of these structures is noted in respect of environment greening. Informational and cognitive nature of the given material allows using it in educational process of architects and civil engineers, expanding their professional horizons, as well as in scientific researches aimed at finding the ways of ecologization of modern architectural environment in the condition of urbanization development.

  10. Surface structure and electronic properties of materials

    Science.gov (United States)

    Siekhaus, W. J.; Somorjai, G. A.

    1975-01-01

    A surface potential model is developed to explain dopant effects on chemical vapor deposition. Auger analysis of the interaction between allotropic forms of carbon and silicon films has shown Si-C formation for all forms by glassy carbon. LEED intensity measurements have been used to determine the mean square displacement of surface atoms of silicon single crystals, and electron loss spectroscopy has shown the effect of structure and impurities on surface states located within the band gap. A thin film of Al has been used to enhance film crystallinity at low temperature.

  11. Structural and Optical Properties and Emerging Applications of Metal Nanomaterials

    Institute of Scientific and Technical Information of China (English)

    Tammy Y.Olson; Jin Z.Zhang

    2008-01-01

    Nanomaterials possess intriguing optical properties that depend sensitively on size, shape, and material content of the structures. Controlling such structural characteristics of the nanostructures allows the tailoring of their physical and chemical properties, e.9. optical, electronic, and catalytic, to achieve what is desired for specific applications of interest. This review will cover the development of various shapes for silver and gold nanomaterials with emphasis on their relation to optical properties. Examples of various modern synthetic methods and characterization techniques are highlighted. The influence of the metal nanomaterial's shape and optical absorption on surface enhanced Raman scattering (SERS) and a final note on new emerging applications of metal nanostructures are also discussed.

  12. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...... boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural...

  13. Composition-Structure-Property Relationships in Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

    Zheng, Qiuju; Potuzak, M.; Mauro, J.C.

    2012-01-01

    boroaluminosilicate glasses from peralkaline to peraluminous compositions by substituting Al2O3 for SiO2. Our results reveal a pronounced change in all the measured physical properties (density, elastic moduli, hardness, glass transition temperature, and liquid fragility) around [Al2O3]–[Na2O]=0. The structural......The complicated structural speciation in boroaluminosilicate glasses leads to a mixed network former effect yielding nonlinear variation in many macroscopic properties as a function of chemical composition. Here we study the composition–structure–property relationships in a series of sodium...

  14. Relationship Between Structure and Viscoelastic Properties of Geosynthetics

    Directory of Open Access Journals (Sweden)

    Loginova Irina

    2016-01-01

    Full Text Available In this work, a study on viscoelastic properties of geosynthetic materials used in civil engineering is presented. Six samples of geofabrics and geogrids with different structures including woven geotextile fabric, nonwoven geotextile fabrics, warp-knitted geogrids and extruded geogrid were investigated. The tensile properties of geosynthetics including tensile strength, strain at maximum load and tensile load at specified strain have been determined. The creep and relaxation tests were carried out. The structure type was found to significantly affect the viscoelastic properties of the geosynthetics materials. In the article some results of numerous conducted tests are presented, analyzed and may be used to preselection of geosynthetics materials.

  15. Molecular structure based property modeling: Development/ improvement of property models through a systematic property-data-model analysis

    DEFF Research Database (Denmark)

    Hukkerikar, Amol Shivajirao; Sarup, Bent; Sin, Gürkan

    2013-01-01

    models. To make the property-data-model analysis fast and efficient, an approach based on the “molecular structure similarity criteria” to identify molecules (mono-functional, bi-functional, etc.) containing specified set of structural parameters (that is, groups) is employed. The method has been applied...... to a wide range of properties of pure compounds. In this work, however, the application of the method is illustrated for the property modeling of normal melting point, enthalpy of fusion, enthalpy of formation, and critical temperature. For all the properties listed above, it has been possible to achieve...

  16. Crystal structure of TNF-α-inducing protein from Helicobacter pylori in active form reveals the intrinsic molecular flexibility for unique DNA-binding.

    Directory of Open Access Journals (Sweden)

    Mingming Gao

    Full Text Available Tipα (TNF-α-inducing protein from Helicobacter pylori is a carcinogenic effector. Studies on this protein revealed that a homodimer linked by a pair of intermolecular disulfide bridges (Cys25-Cys25 and Cys27-Cys27 was absolutely necessary for its biological functions. The activities of Tipα would be abolished when both disulfide bridges were disrupted. The crystal structures of Tipα reported to date, however, were based on inactive, monomeric mutants with their N-terminal, including residues Cys25 and Cys27, truncated. Here we report the crystal structure of H. pylori Tipα protein, TipαN(25, at 2.2Å resolution, in which Cys25 and Cys27 form a pair of inter-chain disulfide bridges linking an active dimer. The disulfide bridges exhibit structural flexibility in the present structure. A series of structure-based mutagenesis, biochemical assays and molecular dynamic simulations on DNA-Tipα interactions reveal that Tipα utilizes the dimeric interface as the DNA-binding site and that residues His60, Arg77 and Arg81 located at the interface are crucial for DNA binding. Tipα could bind to one ssDNA, two ssDNA or one dsDNA in experiments, respectively, in the native or mutant states. The unique DNA-binding activities of Tipα indicate that the intrinsic flexible nature of disulfide bridges could endow certain elasticity to the Tipα dimer for its unique bioactivities. The results shed light on the possible structural mechanism for the functional performances of Tipα.

  17. The crystal structure of Haloferax volcanii proliferating cell nuclear antigen reveals unique surface charge characteristics due to halophilic adaptation

    Directory of Open Access Journals (Sweden)

    Morroll Shaun

    2009-08-01

    Full Text Available Abstract Background The high intracellular salt concentration required to maintain a halophilic lifestyle poses challenges to haloarchaeal proteins that must stay soluble, stable and functional in this extreme environment. Proliferating cell nuclear antigen (PCNA is a fundamental protein involved in maintaining genome integrity, with roles in both DNA replication and repair. To investigate the halophilic adaptation of such a key protein we have crystallised and solved the structure of Haloferax volcanii PCNA (HvPCNA to a resolution of 2.0 Å. Results The overall architecture of HvPCNA is very similar to other known PCNAs, which are highly structurally conserved. Three commonly observed adaptations in halophilic proteins are higher surface acidity, bound ions and increased numbers of intermolecular ion pairs (in oligomeric proteins. HvPCNA possesses the former two adaptations but not the latter, despite functioning as a homotrimer. Strikingly, the positive surface charge considered key to PCNA's role as a sliding clamp is dramatically reduced in the halophilic protein. Instead, bound cations within the solvation shell of HvPCNA may permit sliding along negatively charged DNA by reducing electrostatic repulsion effects. Conclusion The extent to which individual proteins adapt to halophilic conditions varies, presumably due to their diverse characteristics and roles within the cell. The number of ion pairs observed in the HvPCNA monomer-monomer interface was unexpectedly low. This may reflect the fact that the trimer is intrinsically stable over a wide range of salt concentrations and therefore additional modifications for trimer maintenance in high salt conditions are not required. Halophilic proteins frequently bind anions and cations and in HvPCNA cation binding may compensate for the remarkable reduction in positive charge in the pore region, to facilitate functional interactions with DNA. In this way, HvPCNA may harness its environment as

  18. Evidence for predilection of macrophage infiltration patterns in the deeper midline and mesial temporal structures of the brain uniquely in patients with HIV-associated dementia

    Directory of Open Access Journals (Sweden)

    Hsu Kenneth

    2009-12-01

    Full Text Available Abstract Background HIV-1 penetrates the central nervous system, which is vital for HIV-associated dementia (HAD. But the role of cellular infiltration and activation together with HIV in the development of HAD is poorly understood. Methods To study activation and infiltration patterns of macrophages, CD8+ T cells in relation to HIV in diverse CNS areas of patients with and without dementia. 46 brain regions from two rapidly progressing severely demented patients and 53 regions from 4 HIV+ non-dementia patients were analyzed. Macrophage and CD8+ T cell infiltration of the CNS in relation to HIV was assessed using immuno-histochemical analysis with anti-HIV (P24, anti-CD8 and anti-CD68, anti-S-100A8 and granzyme B antibodies (cellular activation. Statistical analysis was performed with SPSS 12.0 with Student's t test and ANOVA. Results Overall, the patterns of infiltration of macrophages and CD8+ T cells were indiscernible between patients with and without dementia, but the co-localization of macrophages and CD8+ T cells along with HIV P24 antigen in the deeper midline and mesial temporal structures of the brain segregated the two groups. This predilection of infected macrophages and CD8+ T cells to the middle part of the brain was unique to both HAD patients, along with unique nature of provirus gag gene sequences derived from macrophages in the midline and mesial temporal structures. Conclusion Strong predilection of infected macrophages and CD8+ T cells was typical of the deeper midline and mesial temporal structures uniquely in HAD patients, which has some influence on neurocognitive impairment during HIV infection.

  19. Structural Characterization of Proline-rich Tyrosine Kinase 2 (PYK2) Reveals a Unique (DFG-out) Conformation and Enables Inhibitor Design

    Energy Technology Data Exchange (ETDEWEB)

    Han, Seungil; Mistry, Anil; Chang, Jeanne S.; Cunningham, David; Griffor, Matt; Bonnette, Peter C.; Wang, Hong; Chrunyk, Boris A.; Aspnes, Gary E.; Walker, Daniel P.; Brosius, Arthur D.; Buckbinder, Leonard; Pfizer

    2009-05-21

    Proline-rich tyrosine kinase 2 (PYK2) is a cytoplasmic, non-receptor tyrosine kinase implicated in multiple signaling pathways. It is a negative regulator of osteogenesis and considered a viable drug target for osteoporosis treatment. The high-resolution structures of the human PYK2 kinase domain with different inhibitor complexes establish the conventional bilobal kinase architecture and show the conformational variability of the DFG loop. The basis for the lack of selectivity for the classical kinase inhibitor, PF-431396, within the FAK family is explained by our structural analyses. Importantly, the novel DFG-out conformation with two diarylurea inhibitors (BIRB796, PF-4618433) reveals a distinct subclass of non-receptor tyrosine kinases identifiable by the gatekeeper Met-502 and the unique hinge loop conformation of Leu-504. This is the first example of a leucine residue in the hinge loop that blocks the ATP binding site in the DFG-out conformation. Our structural, biophysical, and pharmacological studies suggest that the unique features of the DFG motif, including Leu-504 hinge-loop variability, can be exploited for the development of selective protein kinase inhibitors.

  20. Waveguide sensor with metamaterial structure for determination of dielectric properties

    Science.gov (United States)

    Steigmann, R.; Savin, A.; Isteníková, K.; Faktorová, D.; Fabo, P.

    2017-08-01

    Microwave sensor (MWS) compared with classical sensor, offers many advantage such as rapid and nondestructive measurement. At microwave (MW) frequencies, dielectric properties of materials depend on frequency, moisture content, bulk density and temperature. MW waveguide sensors can measure properties of materials based on MW interaction with matter, and provide information about dielectric properties of investigated dielectric material, characterized with complex permittivity. The paper presents a new approach for determination of the dielectric properties of dielectric material by embedding a metamaterial (MM) structure over the aperture of waveguide sensor in order to increase the sensing properties of classical waveguide sensor. The optimal design of MM structure for waveguide sensor tuning in MW X-band is obtained. In this new approach the MM function in two ways: like a tool for increasing the sensibility of classical waveguide sensor and the tool sensitive to the dielectric properties of investigated material through the adjusted resonance frequency of designed MM units. The numerical simulation of 2D MM structure properties and experimental results for dielectric properties of dielectric materials are carried out.

  1. Power Law Behavior of Structural Properties of Protein Gels

    NARCIS (Netherlands)

    Verheul, Marleen; Roefs, Sebastianus P.F.M.; Mellema, Jorrit; Kruif, Kees G.

    1998-01-01

    Whey proteins are globular, heat-sensitive proteins. The gel structure, the formation of this structure, and the rheological properties of particulate whey protein isolate (WPI) gels have been investigated. On increasing the NaCl concentration, the permeability of the WPI gels increased, indicating

  2. Reducing Behavioural to Structural Properties of Programs with Procedures

    NARCIS (Netherlands)

    Gurov, D.; Huisman, M.; Jones, N.D.; Müller-Olm, M.

    2009-01-01

    There is an intimate link between program structure and behaviour. Exploiting this link to phrase program correctness problems in terms of the structural properties of a program graph rather than in terms of its unfoldings is a useful strategy for making analyses more tractable. This paper presents

  3. Analysis of waveguiding properties of VCSEL structures

    Energy Technology Data Exchange (ETDEWEB)

    Erteza, I.A. [Sandia National Labs., Albuquerque, NM (United States). Exploratory Systems Development Center

    1996-09-01

    In this paper, the authors explore the feasibility of using the distributed Bragg reflector, grown on the substrate for a VCSEL (Vertical Cavity Surface Emitting Laser), to provide waveguiding within the substrate. This waveguiding could serve as an interconnection among VCSELs in an array. Before determining the feasibility of waveguide interconnected VCSELs, two analysis methods are presented and evaluated for their applicability to this problem. The implementations in Mathematica of both these methods are included. Results of the analysis show that waveguiding in VCSEL structures is feasible. Some of the many possible uses of waveguide interconnected VCSELs are also briefly discussed. The tools and analysis presented in this report can be used to evaluate such system concepts and to do detailed design calculations.

  4. Structural properties of Cd–Co ferrites

    Indian Academy of Sciences (India)

    S P Dalawai; T J Shinde; A B Gadkari; P N Vasambekar

    2013-10-01

    Ferrite samples with composition, CdCo1−Fe2O4 ( = 0.80, 0.85, 0.90, 0.95 and 1.0), were prepared by standard ceramic method and characterized by XRD, IR and SEM techniques. X-ray analysis confirms the formation of single phase cubic spinel structure. Lattice constant and grain size of the samples increase with increase in cadmium content. Bond length (A–O) and ionic radii (A) on -sites increase, whereas bond length (B–O) and ionic radii (B) on -site decrease. The crystallite sites of the samples lie in the range of 29.1–42.8 nm. IR study shows two absorption bands around 400 cm-1 and 600 cm-1 corresponding to tetrahedral and octahedral sites, respectively.

  5. Systematic study of aggregation structure and thermal behavior of a series of unique H-shape alkane molecules.

    Science.gov (United States)

    Yamamoto, Hiroko; Tashiro, Kohji; Nemoto, Norio; Motoyama, Yukihiro; Takahashi, Yoshiaki

    2011-08-11

    The H-shape alkanes of various arm lengths have been synthesized successfully through the Grignard reaction. The detailed investigation of these novel compounds may allow us to widen the topological chemistry field furthermore. The molecular form and molecular packing structure in the crystal lattice have been revealed successfully on the basis of X-ray structure analysis as well as the analysis of Raman longitudinal acoustic modes (LAM) sensitive to the alkyl zigzag chain segments. The molecular conformation in the crystal lattice is deformed markedly from the originally imagined H-shape. In the cases of C3HOH to C6HOH, for example, the molecules are packed in a complicated manner and the OH···O hydrogen bonds govern the whole intermolecular interactions mainly. Since the alkyl segmental length is not very long, the conformational change is not very drastic, i.e., the small configurational entropy. Synergic effect of the hydrogen bonds and the small configurational entropy gives the higher melting point as known from the thermal data. On the other hand, in the cases of C10HOH and C12HOH, one of the long alkyl chain arms is found to be bent by 90° so that all of the alky chain segments of planar-zigzag conformation can be packed as closely as possible, and the intermolecular OH···O hydrogen bonds are also formed effectively without any mistake. As a result, the contribution of nonbonded intra- and intermolecular van der Waals interactions between the trans-zigzag alkyl chain segments become major, and the coupling of this enthalpy effect with the larger configurational entropy effect of the molecular shape results in the decrement of the melting point which approaches gradually that of longer n-alkane compound. In this way a sensitive balance between the nonbonded van der Waals interactions, the OH···O hydrogen bonds, as well as the configurational entropy effect gives the characteristic thermal behavior of the H-shape compounds. The thus

  6. Effect of wet grinding on structural properties of ball clay

    Science.gov (United States)

    Purohit, A.; Hameed, A.; Chander, S.; Nehra, S. P.; Singh, P.; Dhaka, M. S.

    2015-05-01

    In this paper, the effect of wet grinding on structural properties of ball clay is undertaken. The wet grinding treatment was performed employing ball and vibro mills for different time spells of 2, 4, 8 and 16 hours. The structural properties were carried out using X-ray diffraction (XRD). The structure of ground samples is found to be simple cubic. The crystallographic parameters are calculated and slight change in lattice constant, inter planner spacing and particle size is observed with grinding treatment. The results are in agreement with the available literature.

  7. Reduced graphene oxide composites with water soluble copolymers having tailored lower critical solution temperatures and unique tube-like structure

    Science.gov (United States)

    Namvari, Mina; Biswas, Chandra S.; Galluzzi, Massimiliano; Wang, Qiao; Du, Bing; Stadler, Florian J.

    2017-01-01

    Nanohybrids of graphene with water soluble polymer were synthesized using ‘grafting from’ method. GO, prepared by modified Hummers’ method, was first reacted with sodium azide. Alkyne-terminated RAFT-CTA was synthesized by reaction of propargyl alcohol and S-1-dodecyl-S’-(α,α‘-dimethyl-α”-acetic acid) trithiocarbonate. RAFT-CTA was grafted onto the GO sheets by facile click-reaction and subsequently, N-isopropylacrylamide (NIPAM) and N-ethyleacrylamide (NEAM) were polymerized on graphene sheets via RAFT polymerization method. The respective copolymers with different ratios were also prepared. The nanohybrids were characterized by FTIR, XRD, TGA, Raman, SEM, and AFM. Both SEM and AFM clearly showed rod-like structures for rGO-PNEAM. XRD showed a small peak at 2θ = 19.21°, corresponding to d-spacing ≈ 4.6 Å. In addition, the nanohybrids showed a very broad temperature range for the LCST in water between ca. 30 and 70 °C. PMID:28291225

  8. 3-cm Fine Structure Masers: A Unique Signature of Supermassive Black Hole Formation via Direct Collapse in the Early Universe

    CERN Document Server

    Dijkstra, Mark; Loeb, Abraham

    2016-01-01

    The direct collapse black hole (DCBH) scenario describes the isothermal collapse of a pristine gas cloud directly into a massive, M_BH=10^4-10^6 M_sun black hole. In this paper we show that large HI column densities of primordial gas at T~10^4 K with low molecular abundance - which represent key aspects of the DCBH scenario - provide optimal conditions for pumping of the 2p-level of atomic hydrogen by trapped Lyman alpha (Lya) photons. This Lya pumping mechanism gives rise to inverted level population of the 2s_1/2-2p_3/2 transition, and therefore to stimulated fine structure emission at 3.04 cm (rest-frame). We show that simplified models of the DCBH scenario amplify the CMB by up to a factor of 10^5, above which the maser saturates. Hyperfine splitting of the 3-cm transition gives rise to a characteristic broad (FWHM ~ tens of MHz in the observers frame) asymmetric line profile. This signal subtends an angular scale of ~ 1-10 mas, which translates to a flux of ~ 0.3-3 microJy, which is detectable with ultra...

  9. Reduced graphene oxide composites with water soluble copolymers having tailored lower critical solution temperatures and unique tube-like structure

    Science.gov (United States)

    Namvari, Mina; Biswas, Chandra S.; Galluzzi, Massimiliano; Wang, Qiao; Du, Bing; Stadler, Florian J.

    2017-03-01

    Nanohybrids of graphene with water soluble polymer were synthesized using ‘grafting from’ method. GO, prepared by modified Hummers’ method, was first reacted with sodium azide. Alkyne-terminated RAFT-CTA was synthesized by reaction of propargyl alcohol and S-1-dodecyl-S’-(α,α‘-dimethyl-α”-acetic acid) trithiocarbonate. RAFT-CTA was grafted onto the GO sheets by facile click-reaction and subsequently, N-isopropylacrylamide (NIPAM) and N-ethyleacrylamide (NEAM) were polymerized on graphene sheets via RAFT polymerization method. The respective copolymers with different ratios were also prepared. The nanohybrids were characterized by FTIR, XRD, TGA, Raman, SEM, and AFM. Both SEM and AFM clearly showed rod-like structures for rGO-PNEAM. XRD showed a small peak at 2θ = 19.21°, corresponding to d-spacing ≈ 4.6 Å. In addition, the nanohybrids showed a very broad temperature range for the LCST in water between ca. 30 and 70 °C.

  10. Cement-aggregate compatibility and structure property relationships including modelling

    Energy Technology Data Exchange (ETDEWEB)

    Jennings, H.M.; Xi, Y.

    1993-07-15

    The role of aggregate, and its interface with cement paste, is discussed with a view toward establishing models that relate structure to properties. Both short (nm) and long (mm) range structure must be considered. The short range structure of the interface depends not only on the physical distribution of the various phases, but also on moisture content and reactivity of aggregate. Changes that occur on drying, i.e. shrinkage, may alter the structure which, in turn, feeds back to alter further drying and shrinkage. The interaction is dynamic, even without further hydration of cement paste, and the dynamic characteristic must be considered in order to fully understand and model its contribution to properties. Microstructure and properties are two subjects which have been pursued somewhat separately. This review discusses both disciplines with a view toward finding common research goals in the future. Finally, comment is made on possible chemical reactions which may occur between aggregate and cement paste.

  11. Variability of structural and electronic properties of bulk and monolayer Si2Te3

    Science.gov (United States)

    Shen, X.; Puzyrev, Y. S.; Combs, C.; Pantelides, S. T.

    2016-09-01

    Silicon telluride has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites. Here, we report a theoretical study of this material in both bulk and monolayer form, unveiling an array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The band gap varies up to 30% depending on dimer orientations. The variation of dimer orientations gives rise to thermal contraction, arising from more dimers aligning out of the plane as the material is heated. Strain also affects the dimer orientations and provides a degree of control of the materials properties, making Si2Te3 a promising candidate for nanoscale mechanical, optical, and memristive devices.

  12. Structure property relationships in various filled polymers

    Science.gov (United States)

    Yu, Jiong

    The toughness of impact modified poly(vinyl chloride) (PVC) compounds was examined using a modified Charpy test. Increasing impact speed resulted in a quasi-brittle to ductile transition in all PVC compounds. In the quasi-brittle region, a PVC of 56,000 Mw fractured through a craze-like damage zone that could be described by a modified Dugdale model. Furthermore, the same molecular weight PVC modified with either 10 pph chlorinated polyethylene (CPE) or 10 pph methylmethacrylate-butadiene-styrene (MBS) impact modifier also conformed to the Dugdale model with the craze-like damage zone. It was found that CPE effectively improved the impact performance of PVC by shifting the quasi-brittle to ductile transition to a higher loading rate. Compared to CPE, MBS was found to be a better impact modifier and resulted in a higher quasi-brittle to ductile transition loading rate in the same PVC matrix. Fracture initiation toughness of all the materials was described by the Hayes-Williams modification of the Dugdale model. The intrinsic brittle fracture energy obtained by extrapolation to zero craze length was determined only by the PVC matrix and was independent of the impact modifier. However, the kinetics of craze growth, and hence the response to rapid loading, depended on the impact modifier. Increasing molecular weight of the PVC resin resulted in a more complex damage zone that was not amendable to the Dugdale analysis. A new in-situ infusion method was used to incorporate small amounts (ca. 1wt%) of metal and metal oxide particles into a polymer matrix. Nano-sized particles were observed by both transmission electron microscopy (TEM) and atomic force microscopy (AFM). Oxygen (O2) and carbon dioxide (CO2) transport properties of the infused materials were investigated using a dynamic diffusion approach in which both testing and purge gases can be controlled. It was discovered that trace amounts (ca. 2%) of hydrogen (H2) in the purge gas was sufficient to considerably

  13. Carbon fibers: precursor systems, processing, structure, and properties.

    Science.gov (United States)

    Frank, Erik; Steudle, Lisa M; Ingildeev, Denis; Spörl, Johanna M; Buchmeiser, Michael R

    2014-05-19

    This Review gives an overview of precursor systems, their processing, and the final precursor-dependent structure of carbon fibers (CFs) including new developments in precursor systems for low-cost CFs. The following CF precursor systems are discussed: poly(acrylonitrile)-based copolymers, pitch, cellulose, lignin, poly(ethylene), and new synthetic polymeric precursors for high-end CFs. In addition, structure-property relationships and the different models for describing both the structure and morphology of CFs will be presented.

  14. 3-cm Fine Structure Masers: A Unique Signature of Supermassive Black Hole Formation via Direct Collapse in the Early Universe

    Science.gov (United States)

    Dijkstra, Mark; Sethi, Shiv; Loeb, Abraham

    2016-03-01

    The direct collapse black hole (DCBH) scenario describes the isothermal collapse of a pristine gas cloud directly into a massive, {M}{BH} = 104-106{M}⊙ black hole. In this paper we show that large H i column densities of primordial gas at T˜ {10}4 K with low molecular abundance—which represent key aspects of the DCBH scenario—provide optimal conditions for the pumping of the 2p-level of atomic hydrogen by trapped Lyα photons. This Lyα pumping mechanism gives rise to an inverted level population of the 2{s}1/2-2{p}3/2 transition, and therefore also gives rise to stimulated fine structure emission at λ =3.04 {cm} (rest-frame). We show that simplified models of the DCBH scenario amplify the CMB by up to a factor of ˜ {10}5, above which the maser saturates. Hyperfine splitting of the 3 cm transition gives rise to a characteristic broad (FWHM ˜ tens of MHz in the observers frame) asymmetric line profile. This signal subtends an angular scale of ˜1-10 mas, which translates to a flux of ˜0.3-3 μJy, which is detectable with ultra-deep surveys being planned with SKA1-MID. While challenging, as the signal is visible for a fraction of the collapse time of the cloud, the matching required physical conditions imply that a detection of the redshifted 3-cm emission line could provide direct evidence for the DCBH scenario.

  15. Structural and functional characterization of the Geobacillus copper nitrite reductase: involvement of the unique N-terminal region in the interprotein electron transfer with its redox partner.

    Science.gov (United States)

    Fukuda, Yohta; Koteishi, Hiroyasu; Yoneda, Ryohei; Tamada, Taro; Takami, Hideto; Inoue, Tsuyoshi; Nojiri, Masaki

    2014-03-01

    The crystal structures of copper-containing nitrite reductase (CuNiR) from the thermophilic Gram-positive bacterium Geobacillus kaustophilus HTA426 and the amino (N)-terminal 68 residue-deleted mutant were determined at resolutions of 1.3Å and 1.8Å, respectively. Both structures show a striking resemblance with the overall structure of the well-known CuNiRs composed of two Greek key β-barrel domains; however, a remarkable structural difference was found in the N-terminal region. The unique region has one β-strand and one α-helix extended to the northern surface of the type-1 copper site. The superposition of the Geobacillus CuNiR model on the electron-transfer complex structure of CuNiR with the redox partner cytochrome c551 in other denitrifier system led us to infer that this region contributes to the transient binding with the partner protein during the interprotein electron transfer reaction in the Geobacillus system. Furthermore, electron-transfer kinetics experiments using N-terminal residue-deleted mutant and the redox partner, Geobacillus cytochrome c551, were carried out. These structural and kinetics studies demonstrate that the region is directly involved in the specific partner recognition.

  16. Unique gating properties of C. elegans ClC anion channel splice variants are determined by altered CBS domain conformation and the R-helix linker.

    Science.gov (United States)

    Dave, Sonya; Sheehan, Jonathan H; Meiler, Jens; Strange, Kevin

    2010-01-01

    All eukaryotic and some prokaryotic ClC anion transport proteins have extensive cytoplasmic C-termini containing two cystathionine-β-synthase (CBS) domains. CBS domain secondary structure is highly conserved and consists of two α-helices and three β-strands arranged as β1-α1-β2-β3-α2. ClC CBS domain mutations cause muscle and bone disease and alter ClC gating. However, the precise functional roles of CBS domains and the structural bases by which they regulate ClC function are poorly understood. CLH-3a and CLH-3b are C. elegans ClC anion channel splice variants with strikingly different biophysical properties. Splice variation occurs at cytoplasmic N- and C-termini and includes several amino acids that form α2 of the second CBS domain (CBS2). We demonstrate that interchanging α2 between CLH-3a and CLH-3b interchanges their gating properties. The "R-helix" of ClC proteins forms part of the ion-conducting pore and selectivity filter and is connected to the cytoplasmic C-terminus via a short stretch of cytoplasmic amino acids termed the "R-helix linker". C-terminus conformation changes could cause R-helix structural rearrangements via this linker. X-ray structures of three ClC protein cytoplasmic C-termini suggest that α2 of CBS2 and the R-helix linker could be closely apposed and may therefore interact. We found that mutating apposing amino acids in α2 and the R-helix linker of CLH-3b was sufficient to give rise to CLH-3a-like gating. We postulate that the R-helix linker interacts with CBS2 α2, and that this putative interaction provides a pathway by which cytoplasmic C-terminus conformational changes induce conformational changes in membrane domains that in turn modulate ClC function.

  17. Metal borohydrides and derivatives - synthesis, structure and properties.

    Science.gov (United States)

    Paskevicius, Mark; Jepsen, Lars H; Schouwink, Pascal; Černý, Radovan; Ravnsbæk, Dorthe B; Filinchuk, Yaroslav; Dornheim, Martin; Besenbacher, Flemming; Jensen, Torben R

    2017-03-06

    A wide variety of metal borohydrides, MBH4, have been discovered and characterized during the past decade, revealing an extremely rich chemistry including fascinating structural flexibility and a wide range of compositions and physical properties. Metal borohydrides receive increasing interest within the energy storage field due to their extremely high hydrogen density and possible uses in batteries as solid state ion conductors. Recently, new types of physical properties have been explored in lanthanide-bearing borohydrides related to solid state phosphors and magnetic refrigeration. Two major classes of metal borohydride derivatives have also been discovered: anion-substituted compounds where the complex borohydride anion, BH4(-), is replaced by another anion, i.e. a halide or amide ion; and metal borohydrides modified with neutral molecules, such as NH3, NH3BH3, N2H4, etc. Here, we review new synthetic strategies along with structural, physical and chemical properties for metal borohydrides, revealing a number of new trends correlating composition, structure, bonding and thermal properties. These new trends provide general knowledge and may contribute to the design and discovery of new metal borohydrides with tailored properties towards the rational design of novel functional materials. This review also demonstrates that there is still room for discovering new combinations of light elements including boron and hydrogen, leading to complex hydrides with extreme flexibility in composition, structure and properties.

  18. Parent and trisubstituted triazacoronenes: synthesis, crystal structure and physicochemical properties.

    Science.gov (United States)

    Tan, Qitao; Chen, Huanhuan; Xia, Huaida; Liu, Bingxin; Xu, Bin

    2016-01-11

    A four-step synthesis of the C3-symmetric parent 1,5,9-triazacoronene (TAC) and its derivatives was achieved using a three-fold Bischler-Napieralski cyclization as the key step. The single-crystal X-ray diffraction of 1b (R = n-Bu) demonstrates that the azacoronene core is perfectly co-planar and the molecules adopt a favorable 2-D "brick-wall" arrangement with strong π-π interactions. The unique stacking, tunable photophysical and electronic properties, and high thermal stability should make them promising candidates for emissive and electron-transport materials.

  19. Ultrathin magnetic structures II measurement techniques and novel magnetic properties

    CERN Document Server

    Heinrich, Bretislav

    2006-01-01

    The ability to understand and control the unique properties of interfaces has created an entirely new field of magnetism, with profound impact in technology and serving as the basis for a revolution in electronics. Our understanding of the physics of magnetic nanostructures has also advanced significantly. This rapid development has generated a need for a comprehensive treatment that can serve as an introduction to the field for those entering it from diverse fields, but which will also serve as a timely overview for those already working in this area. The four-volume work Ultra-Thin Magnetic

  20. Structural and plasmonic properties of gold nanocrystals

    Science.gov (United States)

    Sivapalan, Sean T.

    the nanoparticles. The nanoparticles were then tilted such that were oriented so that the electron beam was parallel to a major zone axis and the diffraction pattern recorded. We observed streaks at each Bragg reflection that changed depending on the shape of the nanoparticle. This is in contrast to the spots for the Bragg reflections observed for normal small area diffraction patterns of gold nanoparticles. The angles between the streaks were compared using vector analysis to theoretical simulated three dimensional models and showed good correlation. These studies indicate such a platform can be used to elucidate the structure of high-index gold nanoparticle shapes such as trisoctahedra. The as-synthesized gold nanoparticles had surface plasmon resonances that incrementally spanned the spectral region of 500-900 nm. The reporter molecules used all have an absorption maximum far from the excitation wavelength. This ensures that chemical resonant based effects are minimized and plasmonic electromagnetic effects dominate the observed signal enhancement. For gold nanorods, the highest SERS signal from six different aspect ratios was observed with absorption maxima blue-shifted from the laser excitation wavelength. This finding is in contrast to substrate measurements where the maximum observed signal is red-shifted from the laser excitation wavelength. A similar platform was used to compare the effects of changing the nanoparticle shape on the observed SERS enhancement. We synthesized trisoctahedral, cubic and spherical geometries with electronic absorption maxima that overlapped within 3 nm. The relative SERS enhancement with 785 nm excitation was compared to theoretical simulations using finite element analysis. The observed signal intensities correlated well to the theory, suggesting the electromagnetic fields focused towards sharp edges and corners dominated the spectral response. The final chapters of this thesis are tailored towards understanding the distance

  1. A quantitative comparison of human HT-1080 fibrosarcoma cells and primary human dermal fibroblasts identifies a 3D migration mechanism with properties unique to the transformed phenotype.

    Directory of Open Access Journals (Sweden)

    Michael P Schwartz

    Full Text Available Here, we describe an engineering approach to quantitatively compare migration, morphologies, and adhesion for tumorigenic human fibrosarcoma cells (HT-1080s and primary human dermal fibroblasts (hDFs with the aim of identifying distinguishing properties of the transformed phenotype. Relative adhesiveness was quantified using self-assembled monolayer (SAM arrays and proteolytic 3-dimensional (3D migration was investigated using matrix metalloproteinase (MMP-degradable poly(ethylene glycol (PEG hydrogels ("synthetic extracellular matrix" or "synthetic ECM". In synthetic ECM, hDFs were characterized by vinculin-containing features on the tips of protrusions, multipolar morphologies, and organized actomyosin filaments. In contrast, HT-1080s were characterized by diffuse vinculin expression, pronounced β1-integrin on the tips of protrusions, a cortically-organized F-actin cytoskeleton, and quantitatively more rounded morphologies, decreased adhesiveness, and increased directional motility compared to hDFs. Further, HT-1080s were characterized by contractility-dependent motility, pronounced blebbing, and cortical contraction waves or constriction rings, while quantified 3D motility was similar in matrices with a wide range of biochemical and biophysical properties (including collagen despite substantial morphological changes. While HT-1080s were distinct from hDFs for each of the 2D and 3D properties investigated, several features were similar to WM239a melanoma cells, including rounded, proteolytic migration modes, cortical F-actin organization, and prominent uropod-like structures enriched with β1-integrin, F-actin, and melanoma cell adhesion molecule (MCAM/CD146/MUC18. Importantly, many of the features observed for HT-1080s were analogous to cellular changes induced by transformation, including cell rounding, a disorganized F-actin cytoskeleton, altered organization of focal adhesion proteins, and a weakly adherent phenotype. Based on our results

  2. Structural and oxidation properties of CoNi nanowires

    Science.gov (United States)

    Aguilera-Granja, Faustino; Montejano-Carrizales, Juan Martin; Vogel, Eugenio E.

    2016-06-01

    Nanocylinders made out of CoNi alloys offer interesting properties which are dependent on the proportion of the constituent elements, the preparation methods and the thermal history of the sample. In the present paper we calculate the structural and electronic properties of Co1- x Ni x alloys at subnanoscopic level. SIESTA program is used to relax the structures following standard protocols. Relative positions of the minority atoms (Ni) are varied aiming to find the lowest energy configurations. It is found that Ni atoms minimize energy at surface positions mainly at the ends of the cylinders. The implications of this result in the magnetic properties of the systems are discussed. The work is continued to study the oxidation properties of the different possible surface compositions. It is found that surfaces of Ni are more resistant to oxidation than Co ones. The combination of the two previous results can lead to cylinders with high magnetic coercivity and relatively high resistance to oxidation.

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

    Directory of Open Access Journals (Sweden)

    Sorana D. BOLBOACA

    2011-12-01

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

  4. Electrophysical properties and structural features of shungite (natural nanostructured carbon)

    Science.gov (United States)

    Golubev, E. A.

    2013-05-01

    This paper presents the results of investigations of the electrical conductive properties with a nanoscale locality at nanoampere currents and the results of an analysis of the correlation between the electrical conductivity and structural features of natural glassy carbon, i.e., shungite. The investigations have been performed using atomic force microscopy, electric force spectroscopy, scanning spreading resistance microscopy, X-ray spectroscopic analysis, and Raman spectroscopy. It has been found that there are differences in electrical conductive properties of the structurally similar shungite samples formed under different PT conditions. Based on the analysis of the structural parameters and specific features of the shungite compositions, it has been shown that the effect of intercalation of impurities into boundary layers of graphene sheets has the most significant influence on the electrical and physical properties of the shungites. The differences in types and values of conductivity of the shungite samples are determined by the different degrees of intercalation.

  5. Structural and electronic properties of dense liquid and amorphous nitrogen

    Energy Technology Data Exchange (ETDEWEB)

    Boates, B; Bonev, S A

    2011-02-11

    We present first-principles calculations of the structural and electronic properties of liquid nitrogen in the pressure-temperature range of 0-200 GPa and 2000-6000 K. The molecular-polymerization and molecular-atomic liquid phase boundaries have been mapped over this region. We find the polymeric liquid to be metallic, similar to what has been reported for the higher-temperature atomic fluid. An explanation of the electronic properties is given based on the structure and bonding character of the transformed liquids. We discuss the structural and bonding differences between the polymeric liquid and insulating solid cubic-gauche nitrogen to explain the differences in their electronic properties. Furthermore, we discuss the mechanism responsible for charge transport in polymeric nitrogen systems to explain the conductivity of the polymeric fluid and the semi-conducting nature of low-temperature amorphous nitrogen.

  6. Relating Chain Structure to Physical Properties of Branched Polymers

    Science.gov (United States)

    Ramachandran, Ramnath; Beaucage, Gregory; Kulkarni, Amit S.; Galiatsatos, Vassilios; McFaddin, Douglas C.

    2008-03-01

    We investigated linear and branched polyethylene (PE) using small-angle neutron scattering (SANS). The experiments were conducted on dilute solutions of PE in deuterated p-xylene. A variety of structural information^ such as fractal dimension (df), connectivity dimension (c), minimum path dimension (dmin), long chain branch fraction (φbr), radius of gyration (Rg) and persistence length (lp) were obtained. Such information presents a qualitative and quantitative assessment of branching in polymers. Theoretical models such as `binary contacts per pervaded volume' model^* were employed to correlate the structural information of the polymer to its entanglement molecular weight (Me). Me was used to predict physical properties such as plateau modulus (GN^0 ) and zero-shear viscosity (η0). We relate physical properties of branched polymers to their structural properties.^ Beaucage G. Physical Review E 70,031401 (2004) ^*Colby et al. Macromolecules 25, p.996 (1992)

  7. Structure and Property of Silk Fibroin / Cellulose Blend Film

    Institute of Scientific and Technical Information of China (English)

    CHEN Guo-qiang; XING Tie-ling

    2004-01-01

    Silk fibroin/cellulose blend films were prepared using N-methylmorpholine -N-oxide (NMMO) as solvent. The effects of different proportions and solid contents on properties of blend films were discussed. The mechanical properties showed that the blend films had preferable moisture permeability and a high strength. The structures of the blend films were investigated by infrared spectrum and X-ray diffraction. The results indicated the occurrence of hydrogen bonds between hydroxyl groups of cellulose and amido groups of fibroin.

  8. Studying laser radiation effect on steel structure and properties

    Directory of Open Access Journals (Sweden)

    А. М. Gazaliyev

    2016-07-01

    Full Text Available There was studied the effect of laser radiation on the structure and properties of annealed and tempered steel with different content of carbon. For surface hardening there was used a laser complex equipped with Nd: YAG pulse laser with power density up to 30 kW/сm2. As a result of the carried-out studies there were calculated characteristics of laser, steel microstructure and properties.

  9. THE STRUCTURE AND OPTICAL PROPERTIES OF COPOLYMER OF CHOLESTERIC ESTER

    Institute of Scientific and Technical Information of China (English)

    Zhou Enle; Zhang Yongqing; Zhao Xiaoguang; Xu Yang; Zhou Xingmao

    1988-01-01

    The structure and switching properties of liquid crystalline side chain copolymers of cholesteric ester of1,2-hydroxypropyl 2,4-di-isocyanatoluene methylmethacrylate (PHCPM) have been studied in detail. The cholesteric mesophase of PHCPM is shown by polarizing microscopy, X-ray diffraction and selective light reflection. Solution of PHCPM in CHCl3 is optically anisotropic; its optical properties were determined by specific rotation [α], circular dichroism (CD) and wide-angle light scattering (WALS) methods.

  10. Defect induced modification of structural, topographical and magnetic properties of zinc ferrite thin films by swift heavy ion irradiation

    Science.gov (United States)

    Raghavan, Lisha; Joy, P. A.; Vijaykumar, B. Varma; Ramanujan, R. V.; Anantharaman, M. R.

    2017-04-01

    Swift heavy ion irradiation provides unique ways to modify physical and chemical properties of materials. In ferrites, the magnetic properties can change significantly as a result of swift heavy ion irradiation. Zinc ferrite is an antiferromagnet with a Neel temperature of 10 K and exhibits anomalous magnetic properties in the nano regime. Ion irradiation can cause amorphisation of zinc ferrite thin films; thus the role of crystallinity on magnetic properties can be examined. The influence of surface topography in these thin films can also be studied. Zinc ferrite thin films, of thickness 320 nm, prepared by RF sputtering were irradiated with 100 MeV Ag ions. Structural characterization showed amorphisation and subsequent reduction in particle size. The change in magnetic properties due to irradiation was correlated with structural and topographical effects of ion irradiation. A rough estimation of ion track radius is done from the magnetic studies.

  11. Electronic structures and physical properties of pure aluminum metal

    Institute of Scientific and Technical Information of China (English)

    谢佑卿; 刘心笔

    1999-01-01

    By one-atom theory, the electronic structure of pure Al metal with f.c.c, structure has been determined to be [Ne](3sc)1.8790(3pc)0.4982(3sf+3pf)0.6228. According to this electronic structure, the potential curve, lattice constant, cohesive energy, elastisity, and the temperature dependence of the linear thermal expansion coefficients have been calculated. The electronic structures and characteristic properties of Al metals with b. c. c., h.c.p. structures and liquid have been studied. It is argued that the pure Al metal with f. c.c. structure can exist naturally, but with b. c. c.and h. c.p. structures cannot.##属性不符

  12. Folding/Unfolding Properties of Metal Foils in Transformable Structure

    Science.gov (United States)

    Daming, Nie; Zhen, Lu; Kaifeng, Zhang

    2017-01-01

    Transformable structures are widely applied in the aerospace, temporary facilities, etc. Compared to the structures made of polyester materials, the metal foil ones occupy many special advantages while have been rarely investigated. In this study, a series of transformable structures made of four different metal materials, 6065 Al, copper, TA1 and SUS 304 stainless steel, with thickness of 0.1 mm were prepared. Moreover, the folding (i.e., compressing the structure to the lowest height with external force) and unfolding (i.e., extending the structure to the largest height with external force) behaviors of these structures were exhibited and explained by experiments. Besides, the differences and corresponding mechanisms of various materials on the folding/unfolding properties of the structures were examined and discussed.

  13. Multifunctional imine-POSS as uncommon 3D nanobuilding blocks for supramolecular hybrid materials: synthesis, structural characterization, and properties.

    Science.gov (United States)

    Janeta, Mateusz; John, Łukasz; Ejfler, Jolanta; Lis, Tadeusz; Szafert, Sławomir

    2016-08-02

    In this article, we report on the chemistry and the spectroscopic properties of well-defined imino-functionalized polyoctahedral oligomeric silsesquioxanes (imine-POSS) with various substitutions. Our efforts were mainly focused on side chains with sizable aryl groups possessing hydroxyl, nitro, and halide moieties. Such a choice enabled us to track their reduction abilities to secondary amine-POSS, tautomerization effects, and thermal properties. We also report for the first time the solid-state structures of five imino-functionalized cage-like octasilsesquioxanes. These structures provide unique examples of the complexities of three-dimensional packing motifs and their relationship with the assembly of tunable materials from nanobuilding blocks.

  14. Evaluation of structural safety of existing structures, based on actual material properties and geometry

    NARCIS (Netherlands)

    Bijlaard, F.S.K.

    1999-01-01

    This paper presents an overview of the structural assessment of existing structures in comparison to that of newly designed structures. The role of measuring geometrical data and testing the material properties is explained. The method provides objective criteria to judge the safety of existing stru

  15. Structural properties of proteins specific to the myelin sheath.

    Science.gov (United States)

    Kursula, P

    2008-02-01

    The myelin sheath is an insulating membrane layer surrounding myelinated axons in vertebrates, which is formed when the plasma membrane of an oligodendrocyte or a Schwann cell wraps itself around the axon. A large fraction of the total protein in this membrane layer is comprised of only a small number of individual proteins, which have certain intriguing structural properties. The myelin proteins are implicated in a number of neurological diseases, including, for example, autoimmune diseases and peripheral neuropathies. In this review, the structural properties of a number of myelin-specific proteins are described.

  16. Structural and luminescent properties of electron-irradiated silicon

    Science.gov (United States)

    Sobolev, N. A.; Aruev, P. N.; Kalyadin, A. E.; Shek, E. I.; Zabrodskiy, V. V.; Loshachenko, A. S.; Shtel`makh, K. F.; Vdovin, V. I.; Xiang, Luelue; Yang, Deren

    2014-02-01

    Structural defects induced by electron irradiation of p-Cz-Si wafers were identified. The influence of the annealing conditions in a chlorine-containing atmosphere on the structural and luminescent properties of the samples was examined. Light-emitting diodes based on electron-irradiated and high-temperature-annealed wafers were fabricated by a vapour-phase epitaxy technique and their luminescence properties were studied. A high-intensity dislocation-related D1 line was observed at 1.6 μm in the room-temperature electroluminescence spectrum.

  17. Structural and luminescent properties of electron-irradiated silicon

    Energy Technology Data Exchange (ETDEWEB)

    Sobolev, N. A.; Loshachenko, A. S. [Ioffe Physical-Technical Institute, 194021 St. Petersburg, Russia and Fok Institute of Physics, St. Petersburg State University, 198504 St. Petersburg (Russian Federation); Aruev, P. N.; Kalyadin, A. E.; Shek, E. I.; Zabrodskiy, V. V. [Ioffe Physical-Technical Institute, 194021 St. Petersburg (Russian Federation); Shtel' makh, K. F. [Ioffe Physical-Technical Institute, 194021 St. Petersburg, Russia and St. Petersburg State Technical University, 195251 St. Petersburg (Russian Federation); Vdovin, V. I. [Rzhanov Institute of Semiconductor Physics, 630090 Novosibirsk (Russian Federation); Xiang, Luelue; Yang, Deren [State Key Laboratory of Silicon Materials and Department of Materials Science and Engineering, Zhejiang University, 310027 Hangzhou (China)

    2014-02-21

    Structural defects induced by electron irradiation of p-Cz-Si wafers were identified. The influence of the annealing conditions in a chlorine-containing atmosphere on the structural and luminescent properties of the samples was examined. Light-emitting diodes based on electron-irradiated and high-temperature-annealed wafers were fabricated by a vapour-phase epitaxy technique and their luminescence properties were studied. A high-intensity dislocation-related D1 line was observed at 1.6 μm in the room-temperature electroluminescence spectrum.

  18. Preliminary Research on Structure and Properties of Nano-cellulose

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The structure of bacterial cellulose (BC) produced by Acetobacter xylinum NUST4 (A.xylinum NUST4) under static (SBC) and shake culture condition (ABC) was studied by means of transmission electron microscopic (TEM), X-ray diffraction (XRD) and Fourier transform-infrared spectrum (FT-IR). It was revealed that BC is Ⅰ crystal cellulose and the proportion of cellulose Ⅰα exceeds 80% and BC diameter is 10-80 nm.Mechanical properties and water absorption capacity were also determined. These properties could result from crystalline and nanometer structure of BC.

  19. Structure/property relationships in non-linear optical materials

    Energy Technology Data Exchange (ETDEWEB)

    Cole, J.M. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)]|[Durham Univ. (United Kingdom); Howard, J.A.K. [Durham Univ. (United Kingdom); McIntyre, G.J. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)

    1997-04-01

    The application of neutrons to the study of structure/property relationships in organic non-linear optical materials (NLOs) is described. In particular, charge-transfer effects and intermolecular interactions are investigated. Charge-transfer effects are studied by charge-density analysis and an example of one such investigation is given. The study of intermolecular interactions concentrates on the effects of hydrogen-bonding and an example is given of two structurally similar molecules with very disparate NLO properties, as a result of different types of hydrogen-bonding. (author). 3 refs.

  20. Quantitative Structure-Property Relationship Research of Main Group Compounds

    Institute of Scientific and Technical Information of China (English)

    LEI Kelin; WANG Zhendong

    2006-01-01

    New approaches were applied to improve the molecular connectivity indices mχv. The vertex valence is redefined and it was reasonable for hydrogen atom. The distances between vertices were used to propose novel connectivity topological indexes. The vertices and the distances in a molecular graph were taken into account in this definition. The linear regression was used to develop the structural property models. The results indicate that the novel connectivity topological indexes are useful model parameters for Quantitative Structure-Property Relationship(QSPR) analysis.

  1. Structure and properties of Titanium for dental implants

    Directory of Open Access Journals (Sweden)

    M. Greger

    2009-10-01

    Full Text Available This paper describes manufacture of nano-structural titanium, its structure and properties. Nano-titanium has higher specific strength properties than ordinary (coarse-grained titanium. Nano-titanium was produced by the equal-channel angular pressing (ETAP process. The research it self was focused on physical base of strengthening and softening processes and developments occurring at the grain boundaries during the ECAP process at half-hot temperature. Strength of nano-titanium varies around 960 MPa, grain size around 300 nm.

  2. The Structure, Functions, and Mechanical Properties of Keratin

    Science.gov (United States)

    McKittrick, J.; Chen, P.-Y.; Bodde, S. G.; Yang, W.; Novitskaya, E. E.; Meyers, M. A.

    2012-04-01

    Keratin is one of the most important structural proteins in nature and is widely found in the integument in vertebrates. It is classified into two types: α-helices and β-pleated sheets. Keratinized materials can be considered as fiber-reinforced composites consisting of crystalline intermediate filaments embedded in an amorphous protein matrix. They have a wide variety of morphologies and properties depending on different functions. Here, we review selected keratin-based materials, such as skin, hair, wool, quill, horn, hoof, feather, and beak, focusing on the structure-mechanical property-function relationships and finally give some insights on bioinspired composite design based on keratinized materials.

  3. Structure-Property Relationships of Solids in Pharmaceutical Processing

    Science.gov (United States)

    Chattoraj, Sayantan

    Pharmaceutical development and manufacturing of solid dosage forms is witnessing a seismic shift in the recent years. In contrast to the earlier days when drug development was empirical, now there is a significant emphasis on a more scientific and structured development process, primarily driven by the Quality-by-Design (QbD) initiatives of US Food and Drug Administration (US-FDA). Central to such an approach is the enhanced understanding of solid materials using the concept of Materials Science Tetrahedron (MST) that probes the interplay between four elements, viz., the structure, properties, processing, and performance of materials. In this thesis work, we have investigated the relationships between the structure and those properties of pharmaceutical solids that influence their processing behavior. In all cases, we have used material-sparing approaches to facilitate property assessment using very small sample size of materials, which is a pre-requisite in the early stages of drug development when the availability of materials, drugs in particular, is limited. The influence of solid structure, either at the molecular or bulk powder levels, on crystal plasticity and powder compaction, powder flow, and solid-state amorphization during milling, has been investigated in this study. Through such a systematic evaluation, we have captured the involvement of structure-property correlations within a wide spectrum of relevant processing behaviors of pharmaceutical solids. Such a holistic analysis will be beneficial for addressing both regulatory and scientific issues in drug development.

  4. Structural Studies of Geosmin Synthase, a Bifunctional Sesquiterpene Synthase with αα Domain Architecture That Catalyzes a Unique Cyclization-Fragmentation Reaction Sequence.

    Science.gov (United States)

    Harris, Golda G; Lombardi, Patrick M; Pemberton, Travis A; Matsui, Tsutomu; Weiss, Thomas M; Cole, Kathryn E; Köksal, Mustafa; Murphy, Frank V; Vedula, L Sangeetha; Chou, Wayne K W; Cane, David E; Christianson, David W

    2015-12-01

    Geosmin synthase from Streptomyces coelicolor (ScGS) catalyzes an unusual, metal-dependent terpenoid cyclization and fragmentation reaction sequence. Two distinct active sites are required for catalysis: the N-terminal domain catalyzes the ionization and cyclization of farnesyl diphosphate to form germacradienol and inorganic pyrophosphate (PPi), and the C-terminal domain catalyzes the protonation, cyclization, and fragmentation of germacradienol to form geosmin and acetone through a retro-Prins reaction. A unique αα domain architecture is predicted for ScGS based on amino acid sequence: each domain contains the metal-binding motifs typical of a class I terpenoid cyclase, and each domain requires Mg(2+) for catalysis. Here, we report the X-ray crystal structure of the unliganded N-terminal domain of ScGS and the structure of its complex with three Mg(2+) ions and alendronate. These structures highlight conformational changes required for active site closure and catalysis. Although neither full-length ScGS nor constructs of the C-terminal domain could be crystallized, homology models of the C-terminal domain were constructed on the basis of ∼36% sequence identity with the N-terminal domain. Small-angle X-ray scattering experiments yield low-resolution molecular envelopes into which the N-terminal domain crystal structure and the C-terminal domain homology model were fit, suggesting possible αα domain architectures as frameworks for bifunctional catalysis.

  5. Structural Properties of Liquid SiC during Rapid Solidification

    Directory of Open Access Journals (Sweden)

    WanJun Yan

    2013-01-01

    Full Text Available The rapid solidification of liquid silicon carbide (SiC is studied by molecular dynamic simulation using the Tersoff potential. The structural properties of liquid and amorphous SiC are analyzed by the radial distribution function, angular distribution function, coordination number, and visualization technology. Results show that both heteronuclear and homonuclear bonds exist and no atomic segregation occurs during solidification. The bond angles of silicon and carbon atoms are distributed at around 109° and 120°, respectively, and the average coordination number is <4. Threefold carbon atoms and fourfold silicon atoms are linked together by six typical structures and ultimately form a random network of amorphous structure. The simulated results help understand the structural properties of liquid and amorphous SiC, as well as other similar semiconductor alloys.

  6. Domain-dependent electronic structure and optical absorption property in hybrid organic-inorganic perovskite.

    Science.gov (United States)

    Meng, Xiang; Zhang, Ruifeng; Fu, Zhongheng; Zhang, Qianfan

    2016-10-05

    Hybrid organic-inorganic perovskites, represented by materials in the CH3NH3PbI3 series, have become one of the most promising materials for solar cells with a high power conversion efficiency and low cost. The ordered Pb-I cage in such hybrid perovskites can induce the polarized cations to form a variety of polarization domains with long-range order, which will lead to the formation of specific atomic conformations or metastable crystalline phases, unique electronic band structures and optical absorption properties. Such domain-dependent characteristics play a critical role in the phase transition and service stability of such solar cells, and also open up the opportunity of tuning their electronic structure. In the present study, we systematically investigate the band structures and optical absorption properties of different electronically ordered domains in CH3NH3PbI3. By comparing different perovskites containing various cations, we have clarified the important influence of cation polarization on domain-dependent properties. Our results provide not only a possible pathway for the manipulation of band structure by applying an external field, but also a novel scheme for improving the performance and stability of hybrid perovskites.

  7. Structural insights into the modulation of the redox properties of two Geobacter sulfurreducens homologous triheme cytochromes.

    Energy Technology Data Exchange (ETDEWEB)

    Morgado, L.; Bruix, M.; Orshonsky, V.; Londer, Y. Y.; Duke, N. E. C.; Yang, X.; Pokkuluri, P. R.; Schiffer, M.; Salgueiro, C. A.; Biosciences Division; Univ. Nova de Lisboa; Insti. de Quimica-Fisica

    2008-09-01

    The redox properties of a periplasmic triheme cytochrome, PpcB from Geobacter sulfurreducens, were studied by NMR and visible spectroscopy. The structure of PpcB was determined by X-ray diffraction. PpcB is homologous to PpcA (77% sequence identity), which mediates cytoplasmic electron transfer to extracellular acceptors and is crucial in the bioenergetic metabolism of Geobacter spp. The heme core structure of PpcB in solution, probed by 2D-NMR, was compared to that of PpcA. The results showed that the heme core structures of PpcB and PpcA in solution are similar, in contrast to their crystal structures where the heme cores of the two proteins differ from each other. NMR redox titrations were carried out for both proteins and the order of oxidation of the heme groups was determined. The microscopic properties of PpcB and PpcA redox centers showed important differences: (1) the order in which hemes become oxidized is III-I-IV for PpcB, as opposed to I-IV-III for PpcA; (2) the redox-Bohr effect is also different in the two proteins. The different redox features observed between PpcB and PpcA suggest that each protein uniquely modulates the properties of their co-factors to assure effectiveness in their respective metabolic pathways. The origins of the observed differences are discussed.

  8. Band Gap Properties of Magnetoelectroelastic Grid Structures with Initial Stress

    Institute of Scientific and Technical Information of China (English)

    WANG Yi-Ze; LI Feng-Ming

    2012-01-01

    The propagation of elastic waves in magnetoelectroelastic grid structures is studied.Band gap properties are presented and the effects of the magnetoelectroelastic coupling and initial stress are considered. Numerical calculations are performed using the plane-wave expansion method.The results show that the band gap width can be tuned by the initial stress.It is hoped that our results will be helpful for designing acoustic filters with magnetoelectroelastic materials and grid structures.

  9. Effects of low temperature on properties of structural steels

    Institute of Scientific and Technical Information of China (English)

    Yanmin Wu; Yuanqing Wang; Yongjiu Shi; Jianjing Jiang

    2004-01-01

    The experiments were carried out to measure the mechanical properties of three grades of structural steels (Q235A, 16Mn and Q390E steel ) at low temperature. It was shown that the strength of the steels increases while the plasticity and toughness decrease as temperature drops. In the transitional area the toughness drops rapidly with temperature. Among the three structural steels,Q390E steel has the best toughness and the lowest sensitivity.

  10. Interplay between internal structure and optical properties of thermosensitive nanogels

    OpenAIRE

    Ledesma-Motolinía, Mónica; Braibanti, Marco; Rojas-Ochoa, Luis F.; Haro-Pérez, Catalina

    2016-01-01

    The structural and optical properties of thermosensitive particles, nanogels, are studied by light scattering and refractometry as a function of temperature. Nanogels are composed of poly- N-Isopropopylacrylamide, a polymer that shrinks at temperatures higher than its lower critical solution temperature, 33 °C. The internal nanogel structure obtained by light scattering is well modeled by assuming a constant radial mass density profile convoluted with a Gaussian function. Moreover, we introdu...

  11. Study on Floating Properties and Stability of Air Floated Structures

    Institute of Scientific and Technical Information of China (English)

    别社安; 及春宁; 任增金; 李增志

    2002-01-01

    In this paper, the buoyancy, kinetic properties and stability of air floated structures have been studied by theoreticaland experimental methods. The equations for calculation of the buoyancy of the air floated buoy are derived according tothe Boyler law and the equilibrium equations of the air floated structure are established. Through simplification of the airfloated structure as a single freedom rigid body and spring system, the natural period of heaving and some kinetic proper-ties are discussed. In the stability analysis, the formulas for calculation of the meta centric height are presented. The the-oretical results are in good agreement with the data observed from the model test and prototype test. The air buoyancy de-crease coefficient presented in this paper has a large influence on the floating state, stability and dynamic properties of theair floated structure. The stability of the air floated structure can also be judged by the parameter of meta centric height,and calculations show that the air floated structure is less stable than the conventional float.

  12. Structural properties of prokaryotic promoter regions correlate with functional features.

    Science.gov (United States)

    Meysman, Pieter; Collado-Vides, Julio; Morett, Enrique; Viola, Roberto; Engelen, Kristof; Laukens, Kris

    2014-01-01

    The structural properties of the DNA molecule are known to play a critical role in transcription. In this paper, the structural profiles of promoter regions were studied within the context of their diversity and their function for eleven prokaryotic species; Escherichia coli, Klebsiella pneumoniae, Salmonella Typhimurium, Pseudomonas auroginosa, Geobacter sulfurreducens Helicobacter pylori, Chlamydophila pneumoniae, Synechocystis sp., Synechoccocus elongates, Bacillus anthracis, and the archaea Sulfolobus solfataricus. The main anchor point for these promoter regions were transcription start sites identified through high-throughput experiments or collected within large curated databases. Prokaryotic promoter regions were found to be less stable and less flexible than the genomic mean across all studied species. However, direct comparison between species revealed differences in their structural profiles that can not solely be explained by the difference in genomic GC content. In addition, comparison with functional data revealed that there are patterns in the promoter structural profiles that can be linked to specific functional loci, such as sigma factor regulation or transcription factor binding. Interestingly, a novel structural element clearly visible near the transcription start site was found in genes associated with essential cellular functions and growth in several species. Our analyses reveals the great diversity in promoter structural profiles both between and within prokaryotic species. We observed relationships between structural diversity and functional features that are interesting prospects for further research to yet uncharacterized functional loci defined by DNA structural properties.

  13. Structural properties of prokaryotic promoter regions correlate with functional features.

    Directory of Open Access Journals (Sweden)

    Pieter Meysman

    Full Text Available The structural properties of the DNA molecule are known to play a critical role in transcription. In this paper, the structural profiles of promoter regions were studied within the context of their diversity and their function for eleven prokaryotic species; Escherichia coli, Klebsiella pneumoniae, Salmonella Typhimurium, Pseudomonas auroginosa, Geobacter sulfurreducens Helicobacter pylori, Chlamydophila pneumoniae, Synechocystis sp., Synechoccocus elongates, Bacillus anthracis, and the archaea Sulfolobus solfataricus. The main anchor point for these promoter regions were transcription start sites identified through high-throughput experiments or collected within large curated databases. Prokaryotic promoter regions were found to be less stable and less flexible than the genomic mean across all studied species. However, direct comparison between species revealed differences in their structural profiles that can not solely be explained by the difference in genomic GC content. In addition, comparison with functional data revealed that there are patterns in the promoter structural profiles that can be linked to specific functional loci, such as sigma factor regulation or transcription factor binding. Interestingly, a novel structural element clearly visible near the transcription start site was found in genes associated with essential cellular functions and growth in several species. Our analyses reveals the great diversity in promoter structural profiles both between and within prokaryotic species. We observed relationships between structural diversity and functional features that are interesting prospects for further research to yet uncharacterized functional loci defined by DNA structural properties.

  14. Quantum-walk transport properties on graphene structures

    Science.gov (United States)

    Bougroura, Hamza; Aissaoui, Habib; Chancellor, Nicholas; Kendon, Viv

    2016-12-01

    We present numerical studies of quantum walks on C60 and related graphene structures to investigate their transport properties. Also known as a honeycomb lattice, the lattice formed by carbon atoms in the graphene phase can be rolled up to form nanotubes of various dimensions. Graphene nanotubes have many important applications, some of which rely on their unusual electrical conductivity and related properties. Quantum walks on graphs provide an abstract setting in which to study such transport properties independent of the other chemical and physical properties of a physical substance. They can thus be used to further the understanding of mechanisms behind such properties. We find that nanotube structures are significantly more efficient in transporting a quantum walk than cycles of equivalent size, provided the symmetry of the structure is respected in how they are used. We find faster transport on zigzag nanotubes compared to armchair nanotubes, which is unexpected given that for the actual materials the armchair nanotube is metallic, while the zigzag is semiconducting.

  15. Unique Physically Anchored Cryptographic Theoretical Calculation of the Fine-Structure Constant {\\alpha} Matching both the g/2 and Interferometric High-Precision Measurements

    CERN Document Server

    Rhodes, Charles Kirkham

    2010-01-01

    The fine-structure constant {\\alpha}, the dimensionless number that represents the strength of electromagnetic coupling in the limit of sufficiently low energy interactions, is the crucial fundamental physical parameter that governs a nearly limitless range of phenomena involving the interaction of radiation with materials. Ideally, the apparatus of physical theory should be competent to provide a calculational procedure that yields a quantitatively correct value for {\\alpha} and the physical basis for its computation. This study presents the first demonstration of an observationally anchored theoretical procedure that predicts a unique value for {\\alpha} that stands in full agreement with the best (~370 ppt) high-precision experimental determinations. In a directly connected cryptographic computation, the method that gives these results also yields the magnitude of the cosmological constant {\\Omega}{\\Lambda} in conformance with the observational data and the condition of perfect flatness ({\\Omega}{\\Lambda} +...

  16. Photoelectrochemical properties of ferrites with the spinel structure

    NARCIS (Netherlands)

    Haart, L.G.J. De; Blasse, G.

    1985-01-01

    The photoelectrochemical properties of the ferrites ZnFe2O4, MgFe2O4 and Li0.5O4 with the spinel structure are reported. The ferrites seem reasonable candidates for photoanodes in a photoelectrochemical cell, because of their 2.2 eV bandgap. The results show, however, that the visible absorptivity,

  17. Structure And Properties Of PVD Coatings Deposited On Cermets

    Directory of Open Access Journals (Sweden)

    Żukowska L.

    2015-06-01

    Full Text Available The main aim of the research is the investigation of the structure and properties of single-layer and gradient coatings of the type (Ti,AlN and Ti(C,N deposited by physical vapour deposition technology (PVD on the cermets substrate.

  18. Structural analysis and magnetic properties of Fe/Bi system

    Energy Technology Data Exchange (ETDEWEB)

    Harada, Y.; Nakanishi, Y.; Yoshimoto, N.; Daibo, M.; Nakamura, M.; Yoshizawa, M

    2003-05-01

    We have investigated the structure and magnetic properties of Fe/Bi multilayers and trilayers by RHEED, XRD, XRR, XPS and SQUID. The samples were grown by molecular beam epitaxy method. It was found that the synthesis of the multilayer is very difficult. However, we successfully grown Fe/Bi trilayers by adopting the appropriate growth conditions.

  19. Structural and magnetic properties of epitaxial Fe/Cu multilayers

    Energy Technology Data Exchange (ETDEWEB)

    Harada, Y. E-mail: t5101008@iwate-u.ac.jp; Nakanishi, Y.; Yoshimoto, N.; Yamaguchi, A.; Nakamura, M.; Yoshizawa, M

    2004-05-01

    We have grown FCC-Fe/Cu multilayers by molecular beam epitaxy method. The structural and magnetic properties were studied by RHEED, XRD and magnetoresistance measurement (MR). The RHEED images confirmed that Fe/Cu multilayers were epitaxially grown on Cu(1 0 0). Furthermore, a clear negative MR was observed. The buffer layer condition for MR effect will be discussed.

  20. Structure-property considerations in the development of biolubricants

    Science.gov (United States)

    Vegetable oils and their derivatives such as alkyl esters of various fatty acids are good candidates for the development of biolubricants. These materials possess structures that gives them certain highly desirable properties for lubricant applications than that found in petroleum-based oil. Among s...

  1. Piezoelectric and mechanical properties of structured PZT-epoxy composites

    NARCIS (Netherlands)

    James, N.K.; Ende, D.A. van den; Lafont, U.; Zwaag, S. van der; Groen, W.A.

    2013-01-01

    Structured lead zirconium titanate (PZT)-epoxy composites are prepared by dielectrophoresis. The piezoelectric and dielectric properties of the composites as a function of PZT volume fraction are investigated and compared with the corresponding unstructured composites. The effect of poling voltage o

  2. Piezoelectric and mechanical properties of structured PZT–epoxy composites

    NARCIS (Netherlands)

    Kunnamkuzhakkal James, N.; Van den Ende, D.; Lafont, U.; Van der Zwaag, S.; Groen, W.A.

    2013-01-01

    Structured lead zirconium titanate (PZT)–epoxy composites are prepared by dielectrophoresis. The piezoelectric and dielectric properties of the composites as a function of PZT volume fraction are investigated and compared with the corresponding unstructured composites. The effect of poling voltage o

  3. Path Integration Applied to Structural Systems with Uncertain Properties

    DEFF Research Database (Denmark)

    Nielsen, Søren R.K.; Köylüoglu, H. Ugur

    Path integration (cell-to-cell mapping) method is applied to evaluate the joint probability density function (jpdf) of the response of the structural systems, with uncertain properties, subject to white noise excitation. A general methodology to deal with uncertainties is outlined and applied...

  4. Some Structure Properties of the Cyclic Fuzzy Group Family

    Institute of Scientific and Technical Information of China (English)

    Hacl Akta(s); Naim (C)a(g)man

    2005-01-01

    In crisp environment, the notion of cyclic group on a set is well known. We study an extension of this classical notion to the fuzzy sets to define the concept of cyclic fuzzy subgroups. By using these cyclic fuzzy subgroups, we then define a cyclic fuzzy group family and investigate its structure properties.

  5. Structural, electronic and optical properties of brookite phase titanium dioxide

    Science.gov (United States)

    Samat, M. H.; Taib, M. F. M.; Hassan, O. H.; Yahya, M. Z. A.; Ali, A. M. M.

    2017-04-01

    Structural, electronic and optical properties of titanium dioxide (TiO2) in brookite phase were studied via first-principles calculations in the framework of density functional theory (DFT). The exchange-correlation functional from local density approximation (LDA) and generalized gradient approximation (GGA) were used to calculate the properties of brookite TiO2. The structural parameters of brookite in orthorhombic structure (Pbca space group) are in good agreement with the previous theoretical and experimental data. The obtained direct band gaps from GGA are slightly higher than LDA. Both LDA and GGA band gaps underestimate the experimental band gap due to the well-known limitation of DFT. The density of states (DOS) displays the hybridization of O 2p and Ti 3d states and Mulliken population analysis presents the net charge of Ti and O atoms in brookite. The dielectric function was also analyzed together with other optical properties such as refractive index, reflectivity, loss function and absorption coefficient. The first-principles calculations on the least studied TiO2 in brookite phase using different exchange-correlation functional from LDA and GGA provide theoretical understanding about its structural, electronic and optical properties. Besides, these results would give a better support for technological applications concerning TiO2 materials using brookite phase.

  6. Phase Structure and Transport Properties of Dense Quark Matter

    CERN Document Server

    Schaefer, Thomas

    2010-01-01

    We provide a summary of our current knowledge of the phase structure of very dense quark matter. We concentrate on the question how the ground state at asymptotically high density -- color-flavor-locked (CFL) matter -- is modified as the density is lowered. We discuss the nature of the quasi-particle excitations, and present work on the transport properties of dense QCD matter.

  7. SPACE Approach to Concrete's Space Structure and its Mechanical Properties

    NARCIS (Netherlands)

    Stroeven, P.; Stroeven, M.

    2001-01-01

    Structural properties of particulate materials can be described in densities of the particle packing, more generally denoted as particle composition. Obviously, this global measure does not offer information on the way particles are mutually arranged in space. This is associated with particle config

  8. Structural and electronic properties of arsenic nitrogen monolayer

    Science.gov (United States)

    Liu, Pei; Nie, Yao-zhuang; Xia, Qing-lin; Guo, Guang-hua

    2017-03-01

    We present our first-principles calculations of a new two-dimensional material, arsenic nitrogen monolayer. The structural, electronic, and mechanical properties are investigated in detail by means of density functional theory computations. The calculated binding energy and the phonon spectra demonstrate that the AsN can form stable monolayer in puckered honeycomb structure. It is a semiconductor with indirect band gap of 0.73 eV, and displays highly anisotropic mechanical properties. Strain has obvious influence on the electronic properties of AsN monolayer. It is found that in the armchair direction, a moderate compression strain (-12%) can trigger an indirect to direct band gap transition and a tensile strain of 18% can make the AsN becoming a stable metal. In the zigzag direction, a rather smaller strain than armchair direction (12% for compression and 8% for stretch) can induce the indirect band gap to metal transition.

  9. Universal structural parameter to quantitatively predict metallic glass properties.

    Science.gov (United States)

    Ding, Jun; Cheng, Yong-Qiang; Sheng, Howard; Asta, Mark; Ritchie, Robert O; Ma, Evan

    2016-12-12

    Quantitatively correlating the amorphous structure in metallic glasses (MGs) with their physical properties has been a long-sought goal. Here we introduce 'flexibility volume' as a universal indicator, to bridge the structural state the MG is in with its properties, on both atomic and macroscopic levels. The flexibility volume combines static atomic volume with dynamics information via atomic vibrations that probe local configurational space and interaction between neighbouring atoms. We demonstrate that flexibility volume is a physically appropriate parameter that can quantitatively predict the shear modulus, which is at the heart of many key properties of MGs. Moreover, the new parameter correlates strongly with atomic packing topology, and also with the activation energy for thermally activated relaxation and the propensity for stress-driven shear transformations. These correlations are expected to be robust across a very wide range of MG compositions, processing conditions and length scales.

  10. The Structure of the RAGE:S100A6 Complex Reveals a Unique Mode of Homodimerization for S100 Proteins.

    Science.gov (United States)

    Yatime, Laure; Betzer, Cristine; Jensen, Rasmus Kjeldsen; Mortensen, Sofia; Jensen, Poul Henning; Andersen, Gregers Rom

    2016-12-06

    S100 proteins are calcium-dependent regulators of homeostatic processes. Upon cellular response to stress, and notably during tumorigenesis, they relocalize to the extracellular environment where they induce pro-inflammatory signals by activating the receptor for advanced glycation end products (RAGE), thereby facilitating tumor growth and metastasis. Despite its importance in sustaining inflammation, the structural basis for RAGE-S100 crosstalk is still unknown. Here we report two crystal structures of the RAGE:S100A6 complex encompassing a full-length RAGE ectodomain. The structures, in combination with a comprehensive interaction analysis, suggest that the primary S100A6 binding site is formed by the RAGE C1 domain. Complex formation with S100A6 induces a unique dimeric conformation of RAGE that appears suited for signal transduction and intracellular effector recruitment. Intriguingly, S100A6 adopts a dimeric conformation radically different from all known S100 dimers. We discuss the physiological relevance of this non-canonical homodimeric form in vivo. Copyright © 2016 Elsevier Ltd. All rights reserved.

  11. Band structures and localization properties of aperiodic layered phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)

    2012-03-15

    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  12. Band structures and localization properties of aperiodic layered phononic crystals

    Science.gov (United States)

    Yan, Zhi-Zhong; Zhang, Chuanzeng

    2012-03-01

    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  13. Structural properties of rutherfordium: An ab-initio study

    Science.gov (United States)

    Gyanchandani, Jyoti; Sikka, S. K.

    2012-01-01

    The structural and electronic properties of rutherfordium, the latest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared with its 5d homologue Hf. It is found that Rf will crystallize in the hexagonal close packed structure as in Hf. However, under pressure, it will have different sequence of phase transitions than Hf: hcp→bcc instead of hcp→ω→bcc. An explanation is offered for this difference in terms of the competition between the band structure and the Ewald energy contributions.

  14. Properties of structural materials in liquid metal environment. Proceedings

    Energy Technology Data Exchange (ETDEWEB)

    Borgstedt, H.U. [ed.

    1991-12-15

    The International Working Group on Fast Reactors (IWGFR) Specialists Meeting on Properties of Structural Materials in Liquid Metal Environment was held during June 18 to June 20, 1991, at the Nuclear Research Centre (Kernforschungszentrum) in Karlsruhe, Germany. The Specialists Meeting was divided into five technical sessions which addressed topics as follows: Creep-Rupture Behaviour of Structural Materials in Liquid Metal Environment; Behaviour of Materials in Liquid Metal Environments under Off-Normal Conditions;Fatigue and Creep-Fatigue of Structural Materials in Liquid Metal Environment; Crack Propagation in Liquid Sodium; and Conclusions and recommendations. Individual papers have been cataloged separately.

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

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    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......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...

  16. Structural and mechanistic studies on carboxymethylproline synthase (CarB), a unique member of the crotonase superfamily catalyzing the first step in carbapenem biosynthesis.

    Science.gov (United States)

    Sleeman, Mark C; Sorensen, John L; Batchelar, Edward T; McDonough, Michael A; Schofield, Christopher J

    2005-10-14

    The first step in the biosynthesis of the medicinally important carbapenem family of beta-lactam antibiotics is catalyzed by carboxymethylproline synthase (CarB), a unique member of the crotonase superfamily. CarB catalyzes formation of (2S,5S)-carboxymethylproline [(2S,5S)-t-CMP] from malonyl-CoA and l-glutamate semialdehyde. In addition to using a cosubstrate, CarB catalyzes C-C and C-N bond formation processes as well as an acyl-coenzyme A hydrolysis reaction. We describe the crystal structure of CarB in the presence and absence of acetyl-CoA at 2.24 A and 3.15 A resolution, respectively. The structures reveal that CarB contains a conserved oxy-anion hole probably required for decarboxylation of malonyl-CoA and stabilization of the resultant enolate. Comparison of the structures reveals that conformational changes (involving His(229)) in the cavity predicted to bind l-glutamate semialdehyde occur on (co)substrate binding. Mechanisms for the formation of the carboxymethylproline ring are discussed in the light of the structures and the accompanying studies using isotopically labeled substrates; cyclization via 1,4-addition is consistent with the observed labeling results (providing that hydrogen exchange at the C-6 position of carboxymethylproline does not occur). The side chain of Glu(131) appears to be positioned to be involved in hydrolysis of the carboxymethylproline-CoA ester intermediate. Labeling experiments ruled out the possibility that hydrolysis proceeds via an anhydride in which water attacks a carbonyl derived from Glu(131), as proposed for 3-hydroxyisobutyryl-CoA hydrolase. The structural work will aid in mutagenesis studies directed at altering the selectivity of CarB to provide intermediates for the production of clinically useful carbapenems.

  17. The crystal structure of an HSL-homolog EstE5 complex with PMSF reveals a unique configuration that inhibits the nucleophile Ser144 in catalytic triads.

    Science.gov (United States)

    Nam, Ki Hyun; Kim, Soo-Jin; Priyadarshi, Amit; Kim, Hyun Sook; Hwang, Kwang Yeon

    2009-11-13

    The esterase/lipase family (EC 3.1.1.3/EC 3.1.1.1) represents a diverse group of hydrolases that catalyze the cleavage of ester bonds and are widely distributed in animals, plants and microorganisms. Among these enzymes, hormone-sensitive lipases, play a critical role in the regulation of rodent fat cell lipolysis and are regarded as adipose tissue-specific enzymes. Recently, we reported the structural and biological characterization of EstE5 from the metagenome library [K.H. Nam, M.Y. Kim, S.J. Kim, A. Priyadarshi, W.H. Lee, K.Y. Hwang, Structural and functional analysis of a novel EstE5 belonging to the subfamily of hormone-sensitive lipase, Biochem. Biophys. Res. Commun. 379 (2009) 553-556]. The structure of this protein revealed that it belongs to the HSL-family. Here, we report the inhibition of the activity of the HSL-homolog EstE5 protein as determined by the use of esterase/lipase inhibitors. Our results revealed that the EstE5 protein is significantly inhibited by PMSF. In addition, this is the first study to identify the crystal structures of EstE5-PMSF at 2.4 and 2.5A among the HSL-homolog structures. This structural configuration is similar to that adopted when serine proteases are inhibited by PMSF. The results presented here provide valuable information regarding the properties of the HSL-family.

  18. Optical properties and structure of beryllium lead silicate glasses

    Energy Technology Data Exchange (ETDEWEB)

    Zhidkov, I. S., E-mail: i.s.zhidkov@urfu.ru [Ural Federal University, Mira Str. 19, Yekaterinburg, 620002, Russia and Institute of Metal Physics, Russian Academy of Sciences-Ural Division, S. Kovalevskoi Str. 18, 620990 Yekaterinburg (Russian Federation); Zatsepin, A. F.; Cholakh, S. O.; Kuznetsova, Yu. A. [Ural Federal University, Mira Str. 19, Yekaterinburg, 620002 (Russian Federation)

    2014-10-21

    Luminescence and optical properties and structural features of (BeO){sub x}(PbO⋅SiO{sub 2}){sub 1−x} glasses (x = 0 ÷ 0.3) are investigated by means of optical absorption and photoluminescence spectroscopy and X-ray diffraction. The regularities of the formation of the optical absorption edge and static disorder are studied. It is shown that the optical absorption and luminescence are determined by transitions between localized states of lead ions. The impact of beryllium oxide on optical and luminescence properties and electronic structure of bands tails is discussed. The presence of two different concentration ranges with various short-range order structure and band tails nature has been established.

  19. Optical properties and structure of beryllium lead silicate glasses

    Science.gov (United States)

    Zhidkov, I. S.; Zatsepin, A. F.; Cholakh, S. O.; Kuznetsova, Yu. A.

    2014-10-01

    Luminescence and optical properties and structural features of (BeO)x(PbOṡSiO2)1-x glasses (x = 0 ÷ 0.3) are investigated by means of optical absorption and photoluminescence spectroscopy and X-ray diffraction. The regularities of the formation of the optical absorption edge and static disorder are studied. It is shown that the optical absorption and luminescence are determined by transitions between localized states of lead ions. The impact of beryllium oxide on optical and luminescence properties and electronic structure of bands tails is discussed. The presence of two different concentration ranges with various short-range order structure and band tails nature has been established.

  20. Structural and electronic properties of arsenic nitrogen monolayer

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Pei; Nie, Yao-zhuang, E-mail: yznie@csu.edu.cn; Xia, Qing-lin; Guo, Guang-hua, E-mail: guogh@mail.csu.edu.cn

    2017-03-26

    We present our first-principles calculations of a new two-dimensional material, arsenic nitrogen monolayer. The structural, electronic, and mechanical properties are investigated in detail by means of density functional theory computations. The calculated binding energy and the phonon spectra demonstrate that the AsN can form stable monolayer in puckered honeycomb structure. It is a semiconductor with indirect band gap of 0.73 eV, and displays highly anisotropic mechanical properties. Strain has obvious influence on the electronic properties of AsN monolayer. It is found that in the armchair direction, a moderate compression strain (−12%) can trigger an indirect to direct band gap transition and a tensile strain of 18% can make the AsN becoming a stable metal. In the zigzag direction, a rather smaller strain than armchair direction (12% for compression and 8% for stretch) can induce the indirect band gap to metal transition. - Highlights: • A new two-dimensional material, arsenic nitrogen monolayer is predicated by first-principles calculations. • Arsenic nitrogen monolayer displays highly anisotropic mechanical properties. • Electronic structures of arsenic nitrogen monolayer can be effectively manipulated by applied strains.

  1. Structural Dependence of Physical Properties in Sodium Boroaluminosilicate Glasses

    DEFF Research Database (Denmark)

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

    Boroaluminosilicate glasses have found applications in many fields. The extent and nature of the mixing of network formers like SiO2, B2O3, and Al2O3 play an important role in controlling the macroscopic properties. To understand the structure-property correlations in these glasses, we study a se...... moduli, and hardness around [Al2O3]-[Na2O]=0. Moreover, there exist three compositional response regions for elastic moduli and hardness. These results are explained in terms of topological constraint theory.......Boroaluminosilicate glasses have found applications in many fields. The extent and nature of the mixing of network formers like SiO2, B2O3, and Al2O3 play an important role in controlling the macroscopic properties. To understand the structure-property correlations in these glasses, we study...... a series of sodium boroaluminosilicate glasses with various [Al2O3]/[SiO2] ratios to access different regimes of sodium behavior. We determine dynamic properties, elastic moduli, and hardness of these glasses. The results reveal an existence of local minimum for density, fragility index, Young’s and shear...

  2. tRNA[superscript His] guanylyltransferase (THG1), a unique 3;#8242;-5;#8242; nucleotidyl transferase, shares unexpected structural homology with canonical 5;#8242;-3;#8242; DNA polymerases

    Energy Technology Data Exchange (ETDEWEB)

    Hyde, Samantha J.; Eckenroth, Brian E.; Smith, Brian A.; Eberley, William A.; Heintz, Nicholas H.; Jackman, Jane E.; Doublié, Sylvie (OSU); (Vermont)

    2011-11-07

    All known DNA and RNA polymerases catalyze the formation of phosphodiester bonds in a 5' to 3' direction, suggesting this property is a fundamental feature of maintaining and dispersing genetic information. The tRNA{sup His} guanylyltransferase (Thg1) is a member of a unique enzyme family whose members catalyze an unprecedented reaction in biology: 3'-5' addition of nucleotides to nucleic acid substrates. The 2.3-{angstrom} crystal structure of human THG1 (hTHG1) reported here shows that, despite the lack of sequence similarity, hTHG1 shares unexpected structural homology with canonical 5'-3' DNA polymerases and adenylyl/guanylyl cyclases, two enzyme families known to use a two-metal-ion mechanism for catalysis. The ability of the same structural architecture to catalyze both 5'-3' and 3'-5' reactions raises important questions concerning selection of the 5'-3' mechanism during the evolution of nucleotide polymerases.

  3. The Atypical Response Regulator Protein ChxR Has Structural Characteristics and Dimer Interface Interactions That Are Unique within the OmpR/PhoB Subfamily

    Energy Technology Data Exchange (ETDEWEB)

    Hickey, John M.; Lovell, Scott; Battaile, Kevin P.; Hu, Lei; Middaugh, C. Russell; Hefty, P. Scott (Kansas); (HWMRI)

    2013-05-29

    Typically as a result of phosphorylation, OmpR/PhoB response regulators form homodimers through a receiver domain as an integral step in transcriptional activation. Phosphorylation stabilizes the ionic and hydrophobic interactions between monomers. Recent studies have shown that some response regulators retain functional activity in the absence of phosphorylation and are termed atypical response regulators. The two currently available receiver domain structures of atypical response regulators are very similar to their phospho-accepting homologs, and their propensity to form homodimers is generally retained. An atypical response regulator, ChxR, from Chlamydia trachomatis, was previously reported to form homodimers; however, the residues critical to this interaction have not been elucidated. We hypothesize that the intra- and intermolecular interactions involved in forming a transcriptionally competent ChxR are distinct from the canonical phosphorylation (activation) paradigm in the OmpR/PhoB response regulator subfamily. To test this hypothesis, structural and functional studies were performed on the receiver domain of ChxR. Two crystal structures of the receiver domain were solved with the recently developed method using triiodo compound I3C. These structures revealed many characteristics unique to OmpR/PhoB subfamily members: typical or atypical. Included was the absence of two {alpha}-helices present in all other OmpR/PhoB response regulators. Functional studies on various dimer interface residues demonstrated that ChxR forms relatively stable homodimers through hydrophobic interactions, and disruption of these can be accomplished with the introduction of a charged residue within the dimer interface. A gel shift study with monomeric ChxR supports that dimerization through the receiver domain is critical for interaction with DNA.

  4. Strain engineering on structures and properties in ferroelectric thin films with perovskite structures

    Directory of Open Access Journals (Sweden)

    TANG Yanxue

    2015-08-01

    Full Text Available Ferroelectric thin films possess ferroelectric,piezoelectric,pyroelectric and photovoltaic properties,which have bright prospect for transducers,actuators,sensors,energy harvesting and solar cells.The properties of ferroelectric films are closely related to their strain due to films constrained by substrates.Therefore,the key to improve the properties of ferroelectric films is how to use substrates to regulate and control their strain,and then regulate their polarized state.This paper review the research progress of regulating the properties of ferroelectric films with perovskite structure by strain engineering and the problems needed to be resolved.

  5. Structural and optical properties of Si-doped Ag clusters

    KAUST Repository

    Mokkath, Junais Habeeb

    2014-03-06

    The structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.

  6. Structures and Mechanical Properties of PVC/Na+- Montmorillonite Nanocomposites

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    Poly (vinyl chloride)/Na+-montmorillonite (PVC/MMT) nanocomposites with different MMT contents were prepared via melt blending. Wide-angle X-ray diffraction (WAXD) and transmission electron microscopy (TEM) were used to characterize the structures. Effects of MMT content on the mechanical properties were also studied. It is found that PVC molecular chains can intercalate into the gallery of MMT layers during melt blending process, the stiffness and toughness of the composites are improved simultaneously within 0.5~7wt% MMT content, and the transparency and mechanical properties decrease as MMT content further increases.

  7. Structural and Mechanical Properties of Fluorinated SWCNTs: a DFT Study

    Directory of Open Access Journals (Sweden)

    I.K. Petrushenko

    2015-03-01

    Full Text Available This paper presents a study on structural and mechanical properties of a series of fluorinated armchair single-walled carbon nanotubes (SWCNTs by using density functional theory. At the PBE / SVP level, the data obtained compare well with experimental and theoretical studies. The results show that fluorination, in general, distort SWNCTs framework, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that elastic properties diminish with increasing concentration of adsorbents, however, the fluorinated SWCNTs remain strong enough to be suitable for reinforcement of composites.

  8. Nanocellulose as a sustainable biomass material: structure, properties, present status and future prospects in biomedical applications.

    Science.gov (United States)

    Xue, Yan; Mou, Zihao; Xiao, Huining

    2017-10-02

    Nanocellulose, extracted from the most abundant biomass material cellulose, has proved to be an environmentally friendly material with excellent mechanical performance owing to its unique nano-scaled structure, and has been used in a variety of applications as engineering and functional materials. The great biocompatibility and biodegradability, in particular, render nanocellulose promising in biomedical applications. In this review, the structure, treatment technology and properties of three different nanocellulose categories, i.e., nanofibrillated cellulose (NFC), nanocrystalline cellulose (NCC) and bacterial nanocellulose (BNC), are introduced and compared. The cytotoxicity, biocompatibility and frontier applications in biomedicine of the three nanocellulose categories were the focus and are detailed in each section. Future prospects concerning the cytotoxicity, applications and industrial production of nanocellulose are also discussed in the last section.

  9. A High-Resolution Crystal Structure of a Psychrohalophilic α–Carbonic Anhydrase from Photobacterium profundum Reveals a Unique Dimer Interface

    Energy Technology Data Exchange (ETDEWEB)

    Somalinga, Vijayakumar; Buhrman, Greg; Arun, Ashikha; Rose, Robert B.; Grunden, Amy M. (NCSU)

    2016-12-09

    Bacterial α–carbonic anhydrases (α-CA) are zinc containing metalloenzymes that catalyze the rapid interconversion of CO2 to bicarbonate and a proton. We report the first crystal structure of a pyschrohalophilic α–CA from a deep-sea bacterium, Photobacterium profundum. Size exclusion chromatography of the purified P. profundum α–CA (PprCA) reveals that the protein is a heterogeneous mix of monomers and dimers. Furthermore, an “in-gel” carbonic anhydrase activity assay, also known as protonography, revealed two distinct bands corresponding to monomeric and dimeric forms of PprCA that are catalytically active. The crystal structure of PprCA was determined in its native form and reveals a highly conserved “knot-topology” that is characteristic of α–CA’s. Similar to other bacterial α–CA’s, PprCA also crystallized as a dimer. Furthermore, dimer interface analysis revealed the presence of a chloride ion (Cl-) in the interface which is unique to PprCA and has not been observed in any other α–CA’s characterized so far. Molecular dynamics simulation and chloride ion occupancy analysis shows 100% occupancy for the Cl- ion in the dimer interface. Zinc coordinating triple histidine residues, substrate binding hydrophobic patch residues, and the hydrophilic proton wire residues are highly conserved in PprCA and are identical to other well-studied α–CA’s.

  10. Structures of the Bacillus subtilis glutamine synthetase dodecamer reveal large intersubunit catalytic conformational changes linked to a unique feedback inhibition mechanism.

    Science.gov (United States)

    Murray, David S; Chinnam, Nagababu; Tonthat, Nam Ky; Whitfill, Travis; Wray, Lewis V; Fisher, Susan H; Schumacher, Maria A

    2013-12-13

    Glutamine synthetase (GS), which catalyzes the production of glutamine, plays essential roles in nitrogen metabolism. There are two main bacterial GS isoenzymes, GSI-α and GSI-β. GSI-α enzymes, which have not been structurally characterized, are uniquely feedback-inhibited by Gln. To gain insight into GSI-α function, we performed biochemical and cellular studies and obtained structures for all GSI-α catalytic and regulatory states. GSI-α forms a massive 600-kDa dodecameric machine. Unlike other characterized GS, the Bacillus subtilis enzyme undergoes dramatic intersubunit conformational alterations during formation of the transition state. Remarkably, these changes are required for active site construction. Feedback inhibition arises from a hydrogen bond network between Gln, the catalytic glutamate, and the GSI-α-specific residue, Arg(62), from an adjacent subunit. Notably, Arg(62) must be ejected for proper active site reorganization. Consistent with these findings, an R62A mutation abrogates Gln feedback inhibition but does not affect catalysis. Thus, these data reveal a heretofore unseen restructuring of an enzyme active site that is coupled with an isoenzyme-specific regulatory mechanism. This GSI-α-specific regulatory network could be exploited for inhibitor design against Gram-positive pathogens.

  11. BiOI/TiO2 nanotube arrays, a unique flake-tube structured p-n junction with remarkable visible-light photoelectrocatalytic performance and stability.

    Science.gov (United States)

    Liu, Jiaqin; Ruan, Lili; Adeloju, Samuel B; Wu, Yucheng

    2014-01-28

    A series of unique flake-tube structured p-n heterojunctions of BiOI/TiO2 nanotube arrays (TNTAs) were successfully prepared by loading large amounts of BiOI nanoflakes onto both the outer and inner walls of well-separated TiO2 nanotubes using anodization followed by the sequential chemical bath deposition (S-CBD) method. The as-prepared BiOI/TNTAs samples were characterized by X-ray diffraction, electron microscopy, X-ray photoelectron spectroscopy, UV-vis diffuse reflectance spectroscopy and nitrogen sorption. The photoelectrocatalytic (PEC) activity and stability of the BiOI/TNTAs samples toward degradation of methyl orange (MO) solutions under visible-light irradiation (λ > 420 nm) were evaluated. The visible-light PEC performance of BiOI/TNTAs samples was further confirmed by the transient photocurrent response test. The results from the current study revealed that the 5-BiOI/TNTAs sample exhibited the best PEC activity, favourable stability, and the highest photocurrent density among all the BiOI/TNTAs heterostructured samples. The combined effects of several factors may contribute to the remarkable visible-light PEC performance for the 5-BiOI/TNTAs sample including a 3D connected intertube spacing system and an open tube-mouth structure, strong visible-light absorption by BiOI, the formation of a p-n junction, larger specific surface area, and the impact of the applied external electrostatic field.

  12. Cardiac contractility structure-activity relationship and ligand-receptor interactions; the discovery of unique and novel molecular switches in myosuppressin signaling.

    Directory of Open Access Journals (Sweden)

    Megan Leander

    Full Text Available Peptidergic signaling regulates cardiac contractility; thus, identifying molecular switches, ligand-receptor contacts, and antagonists aids in exploring the underlying mechanisms to influence health. Myosuppressin (MS, a decapeptide, diminishes cardiac contractility and gut motility. Myosuppressin binds to G protein-coupled receptor (GPCR proteins. Two Drosophila melanogaster myosuppressin receptors (DrmMS-Rs exist; however, no mechanism underlying MS-R activation is reported. We predicted DrmMS-Rs contained molecular switches that resembled those of Rhodopsin. Additionally, we believed DrmMS-DrmMS-R1 and DrmMS-DrmMS-R2 interactions would reflect our structure-activity relationship (SAR data. We hypothesized agonist- and antagonist-receptor contacts would differ from one another depending on activity. Lastly, we expected our study to apply to other species; we tested this hypothesis in Rhodnius prolixus, the Chagas disease vector. Searching DrmMS-Rs for molecular switches led to the discovery of a unique ionic lock and a novel 3-6 lock, as well as transmission and tyrosine toggle switches. The DrmMS-DrmMS-R1 and DrmMS-DrmMS-R2 contacts suggested tissue-specific signaling existed, which was in line with our SAR data. We identified R. prolixus (RhpMS-R and discovered it, too, contained the unique myosuppressin ionic lock and novel 3-6 lock found in DrmMS-Rs as well as transmission and tyrosine toggle switches. Further, these motifs were present in red flour beetle, common water flea, honey bee, domestic silkworm, and termite MS-Rs. RhpMS and DrmMS decreased R. prolixus cardiac contractility dose dependently with EC50 values of 140 nM and 50 nM. Based on ligand-receptor contacts, we designed RhpMS analogs believed to be an active core and antagonist; testing on heart confirmed these predictions. The active core docking mimicked RhpMS, however, the antagonist did not. Together, these data were consistent with the unique ionic lock, novel 3-6 lock

  13. Structural properties of planar graphs of urban street patterns

    Science.gov (United States)

    Cardillo, Alessio; Scellato, Salvatore; Latora, Vito; Porta, Sergio

    2006-06-01

    Recent theoretical and empirical studies have focused on the structural properties of complex relational networks in social, biological, and technological systems. Here we study the basic properties of twenty 1-square-mile samples of street patterns of different world cities. Samples are turned into spatial valued graphs. In such graphs, the nodes are embedded in the two-dimensional plane and represent street intersections, the edges represent streets, and the edge values are equal to the street lengths. We evaluate the local properties of the graphs by measuring the meshedness coefficient and counting short cycles (of three, four, and five edges), and the global properties by measuring global efficiency and cost. We also consider, as extreme cases, minimal spanning trees (MST) and greedy triangulations (GT) induced by the same spatial distribution of nodes. The measures found in the real and the artificial networks are then compared. Surprisingly, cities of the same class, e.g., grid-iron or medieval, exhibit roughly similar properties. The correlation between a priori known classes and statistical properties is illustrated in a plot of relative efficiency vs cost.

  14. Synthesis and properties of 1,3,5-benzene periodic mesoporous organosilica (PMO): novel aromatic PMO with three point attachments and unique thermal transformations.

    Science.gov (United States)

    Kuroki, Masakatsu; Asefa, Tewodros; Whitnal, Wesley; Kruk, Michal; Yoshina-Ishii, Chiaki; Jaroniec, Mietek; Ozin, Geoffrey A

    2002-11-20

    A new aromatic periodic mesoporous organosilica material containing benzene functional groups that are symmetrically integrated with three silicon atoms in an organosilica mesoporous framework is reported. The material has a high surface area, well-ordered mesoporous structure and thermally stable framework aromatic groups. The functional aromatic moieties were observed to undergo sequential thermal transformation from a three to two and then to a one point attachment within the framework upon continuous thermolysis under air before eventually being converted to periodic mesoporous silica devoid of aromatic groups at high temperatures and longer pyrolysis times. The mesoporosity of the material was characterized by powder X-ray diffraction (PXRD), transmission electron microscopy (TEM), and nitrogen porosimetry, whereas the presence and transformation of the aromatic groups in the walls of the materials were characterized by solid-state NMR spectroscopy, mass spectrometry, and thermogravimetric analysis. The attachment of a benzene ring symmetrically onto three siloxanes of the framework was used advantageously as a cross-linker to enhance the thermal stability of the organic group. Some of these properties are investigated in comparison with other aromatic PMOs that have only two point attachments and an amorphous phenylsilica gel that has only one point attachment. The successful synthesis of the first aromatic PMO with its organic group attached within the framework through more than two points is an important step toward the synthesis of PMOs having organic groups with more complex and multiple attachments within the framework.

  15. Structural and Physical Property Studies of Amorphous Zn-In-Sn-O Thin Films

    Energy Technology Data Exchange (ETDEWEB)

    Proffit, Diana E; Ma, Qing; Buchholz, Donald B; Chang, Robert P.H.; Bedzyk, Michael J; Mason, Thomas O [NWU

    2013-03-07

    The structures in amorphous (a-) Zn, Sn co-doped In2O3 (ZITO) thin films grown by pulsed laser deposition on glass under varying oxygen pressure or with varying Sn:Zn ratios were determined using X-ray absorption spectroscopy and anomalous X-ray scattering. Typical structures around cations in a-ZITO films are described and compared with crystalline (c-) ZITO films. The results show that the Zn cations are fourfold coordinated with Zn–O bond lengths of 1.98 ± 0.02 Å, which is close to that in bulk ZnO. As a consequence, the second coordination shells around Zn contract. At longer distances away from Zn, the structure is commensurate with the averaged structure. The unit volume around In also contracts slightly compared to bulk In2O3, whereas the Sn–O bond length is similar to the one in bulk SnO2. These unique structural characteristics may account for the films' superior thermal stability over amorphous Sn-doped In2O3, and suggest that Zn and Sn act as network-forming cations. Like in c-ZITO, coordination numbers (N) around Sn, In, and Zn follow the order NSn > NIn > NZn. Unlike in c-ZITO, where electrical properties change significantly with a slight variation in the Sn:Zn ratio, this variation does not markedly alter the electrical properties, or the local structures, of a-ZITO films. Dramatic changes in the electrical properties occur for films grown under various oxygen pressures, which point to oxygen “defects” as the source of charge carriers.

  16. Comparison of Structural Properties between Monopile and Tripod Offshore Wind-Turbine Support Structures

    Directory of Open Access Journals (Sweden)

    Da Chen

    2013-01-01

    Full Text Available Offshore wind power provides a new kind of green energy. This paper presents a comparison study on the structural properties of monopile and tripod wind-turbine support structures, which are used extensively in offshore wind farms. Both structures have the same upper tower, but different lower structures, one with a monopile and the other with a tripod. Static, fatigue, and modal analyses indicate that both the tripod and monopile structures are feasible in the field, but that the tripod structure is superior to the monopile structure. Static analysis reveals that the location of maximum stress in the monopile structure is different from that in the tripod structure, and that the tripod structure shows higher stiffness and greater stress-control capacity than the monopile structure. Fatigue analysis indicates that the tripod structure has a longer lifetime than the monopile structure. Modal analysis indicates that the two structures exhibit large differences in their natural frequencies. Unlike the monopile structure, the third and first modes both have a substantial influence on the dynamic response of the tripod structure.

  17. Scattering properties of PT- symmetric layered periodic structures

    Science.gov (United States)

    Shramkova, O. V.; Tsironis, G. P.

    2016-10-01

    The optical properties of PT-symmetric periodic stacks of the layers with balanced loss and gain are examined. We demonstrate that the tunnelling phenomenon in periodic structures is connected with excitation of surface waves at the boundaries separating gain and loss regions within each unit cell and tunnelling conditions for periodic stacks can be reduced to the conditions for one period. Alternatively, it is shown that coherent perfect absorber laser states are mediated by excitation of surface modes localised at all internal boundaries of the structure. The effects of structure parameters, angles, direction of incidence on the resonant phenomena and spontaneous symmetry breaking transition are determined. It is shown that structural periodicity significantly increases the number of resonant phenomena, especially in stacks with high real and imaginary parts of dielectric permittivity of the layers.

  18. Structural and electrical properties of In-implanted Ge

    Energy Technology Data Exchange (ETDEWEB)

    Feng, R., E-mail: ruixing.feng@anu.edu.au; Kremer, F.; Mirzaei, S.; Medling, S. A.; Ridgway, M. C. [Department of Electronic Materials Engineering, Research School of Physics and Engineering, Australian National University, Canberra, Australian Capital Territory 0200 (Australia); Sprouster, D. J. [Nuclear Science and Technology Department, Brookhaven National Laboratory, Upton, New York 11973 (United States); Decoster, S. [Instituut voor Kern-en Stralingsfysica, KU Leuven, 3001 Leuven (Belgium); Glover, C. J. [Australian Synchrotron, 800 Blackburn Road, Clayton, Victoria 3168 (Australia); Russo, S. P. [Department of Applied Physics, School of Applied Sciences, RMIT University, Melbourne 3001 (Australia)

    2015-10-28

    We report on the effects of dopant concentration on the structural and electrical properties of In-implanted Ge. For In concentrations of ≤ 0.2 at. %, extended x-ray absorption fine structure and x-ray absorption near-edge structure measurements demonstrate that all In atoms occupy a substitutional lattice site while metallic In precipitates are apparent in transmission electron micrographs for In concentrations ≥0.6 at. %. Evidence of the formation of In-vacancy complexes deduced from extended x-ray absorption fine structure measurements is complimented by density functional theory simulations. Hall effect measurements of the conductivity, carrier density, and carrier mobility are then correlated with the substitutional In fraction.

  19. Electronic structures and properties of Ti, Zr and Hf metals

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The electronic structures of pure Ti, Zr and Hf metals with hcp structure were determined by one-atom (OA) theory. According to the electronic structures of these metals,their potential curves, cohesive energies, lattice constants, elasticities and the temperature dependence of linear thermal expansion coefficients were calculated. The electronic structures and characteristic properties of these metals with bcc and fcc structures and liquids were also studied. The results show that the electronic structures of Ti, Zr and Hf metals are respectively [Ar](3dn)0.481 0(3dc)2.085 7(4sc)1.000 0(4sf)0.433 3, [Kr](4dn)0.396 8(4dc)2.142 8(5sc)1.262 0(5sf)0.198 4, [Xe](5dn)0.368 0(5dc)2.041 4(6sc)1.406 6(6sf)0.184 0. It is explained why the pure Ti, Zr and Hf metals with hcp and bcc structures can exist naturally, while those with fcc structure can not.

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

    Science.gov (United States)

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

    2016-07-08

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

  1. Structure of the human angiotensin II type 1 (AT1) receptor bound to angiotensin II from multiple chemoselective photoprobe contacts reveals a unique peptide binding mode.

    Science.gov (United States)

    Fillion, Dany; Cabana, Jérôme; Guillemette, Gaétan; Leduc, Richard; Lavigne, Pierre; Escher, Emanuel

    2013-03-22

    Breakthroughs in G protein-coupled receptor structure determination based on crystallography have been mainly obtained from receptors occupied in their transmembrane domain core by low molecular weight ligands, and we have only recently begun to elucidate how the extracellular surface of G protein-coupled receptors (GPCRs) allows for the binding of larger peptide molecules. In the present study, we used a unique chemoselective photoaffinity labeling strategy, the methionine proximity assay, to directly identify at physiological conditions a total of 38 discrete ligand/receptor contact residues that form the extracellular peptide-binding site of an activated GPCR, the angiotensin II type 1 receptor. This experimental data set was used in homology modeling to guide the positioning of the angiotensin II (AngII) peptide within several GPCR crystal structure templates. We found that the CXC chemokine receptor type 4 accommodated the results better than the other templates evaluated; ligand/receptor contact residues were spatially grouped into defined interaction clusters with AngII. In the resulting receptor structure, a β-hairpin fold in extracellular loop 2 in conjunction with two extracellular disulfide bridges appeared to open and shape the entrance of the ligand-binding site. The bound AngII adopted a somewhat vertical binding mode, allowing concomitant contacts across the extracellular surface and deep within the transmembrane domain core of the receptor. We propose that such a dualistic nature of GPCR interaction could be well suited for diffusible linear peptide ligands and a common feature of other peptidergic class A GPCRs.

  2. Structure of the Human Angiotensin II Type 1 (AT1) Receptor Bound to Angiotensin II from Multiple Chemoselective Photoprobe Contacts Reveals a Unique Peptide Binding Mode*

    Science.gov (United States)

    Fillion, Dany; Cabana, Jérôme; Guillemette, Gaétan; Leduc, Richard; Lavigne, Pierre; Escher, Emanuel

    2013-01-01

    Breakthroughs in G protein-coupled receptor structure determination based on crystallography have been mainly obtained from receptors occupied in their transmembrane domain core by low molecular weight ligands, and we have only recently begun to elucidate how the extracellular surface of G protein-coupled receptors (GPCRs) allows for the binding of larger peptide molecules. In the present study, we used a unique chemoselective photoaffinity labeling strategy, the methionine proximity assay, to directly identify at physiological conditions a total of 38 discrete ligand/receptor contact residues that form the extracellular peptide-binding site of an activated GPCR, the angiotensin II type 1 receptor. This experimental data set was used in homology modeling to guide the positioning of the angiotensin II (AngII) peptide within several GPCR crystal structure templates. We found that the CXC chemokine receptor type 4 accommodated the results better than the other templates evaluated; ligand/receptor contact residues were spatially grouped into defined interaction clusters with AngII. In the resulting receptor structure, a β-hairpin fold in extracellular loop 2 in conjunction with two extracellular disulfide bridges appeared to open and shape the entrance of the ligand-binding site. The bound AngII adopted a somewhat vertical binding mode, allowing concomitant contacts across the extracellular surface and deep within the transmembrane domain core of the receptor. We propose that such a dualistic nature of GPCR interaction could be well suited for diffusible linear peptide ligands and a common feature of other peptidergic class A GPCRs. PMID:23386604

  3. Unique structure of iC3b resolved at a resolution of 24 Å by 3D-electron microscopy.

    Science.gov (United States)

    Alcorlo, Martin; Martínez-Barricarte, Ruben; Fernández, Francisco J; Rodríguez-Gallego, César; Round, Adam; Vega, M Cristina; Harris, Claire L; de Cordoba, Santiago Rodríguez; Llorca, Oscar

    2011-08-01

    Activation of C3, deposition of C3b on the target surface, and subsequent amplification by formation of a C3-cleaving enzyme (C3-convertase; C3bBb) triggers the effector functions of complement that result in inflammation and cell lysis. Concurrently, surface-bound C3b is proteolyzed to iC3b by factor I and appropriate cofactors. iC3b then interacts with the complement receptors (CR) of the Ig superfamily, CR2 (CD21), CR3 (CD11b/CD18), and CR4 (CD11c/CD18) on leukocytes, down-modulating inflammation, enhancing B cell-mediated immunity, and targeting pathogens for clearance by phagocytosis. Using EM and small-angle X-ray scattering, we now present a medium-resolution structure of iC3b (24 Å). iC3b displays a unique conformation with structural features distinct from any other C3 fragment. The macroglobulin ring in iC3b is similar to that in C3b, whereas the TED (thioester-containing domain) domain and the remnants of the CUB (complement protein subcomponents C1r/C1s, urchin embryonic growth factor and bone morphogenetic protein 1) domain have moved to locations more similar to where they were in native C3. A consequence of this large conformational change is the disruption of the factor B binding site, which renders iC3b unable to assemble a C3-convertase. This structural model also justifies the decreased interaction between iC3b and complement regulators and the recognition of iC3b by the CR of the Ig superfamily, CR2, CR3, and CR4. These data further illustrate the extraordinary conformational versatility of C3 to accommodate a great diversity of functional activities.

  4. Unique structure of iC3b resolved at a resolution of 24 Å by 3D-electron microscopy

    Science.gov (United States)

    Alcorlo, Martin; Martínez-Barricarte, Ruben; Fernández, Francisco J.; Rodríguez-Gallego, César; Round, Adam; Vega, M. Cristina; Harris, Claire L.; de Cordoba, Santiago Rodríguez; Llorca, Oscar

    2011-01-01

    Activation of C3, deposition of C3b on the target surface, and subsequent amplification by formation of a C3-cleaving enzyme (C3-convertase; C3bBb) triggers the effector functions of complement that result in inflammation and cell lysis. Concurrently, surface-bound C3b is proteolyzed to iC3b by factor I and appropriate cofactors. iC3b then interacts with the complement receptors (CR) of the Ig superfamily, CR2 (CD21), CR3 (CD11b/CD18), and CR4 (CD11c/CD18) on leukocytes, down-modulating inflammation, enhancing B cell-mediated immunity, and targeting pathogens for clearance by phagocytosis. Using EM and small-angle X-ray scattering, we now present a medium-resolution structure of iC3b (24 Å). iC3b displays a unique conformation with structural features distinct from any other C3 fragment. The macroglobulin ring in iC3b is similar to that in C3b, whereas the TED (thioester-containing domain) domain and the remnants of the CUB (complement protein subcomponents C1r/C1s, urchin embryonic growth factor and bone morphogenetic protein 1) domain have moved to locations more similar to where they were in native C3. A consequence of this large conformational change is the disruption of the factor B binding site, which renders iC3b unable to assemble a C3-convertase. This structural model also justifies the decreased interaction between iC3b and complement regulators and the recognition of iC3b by the CR of the Ig superfamily, CR2, CR3, and CR4. These data further illustrate the extraordinary conformational versatility of C3 to accommodate a great diversity of functional activities. PMID:21788512

  5. Electronic, structural, and thermodynamic properties of actinide dioxides

    Science.gov (United States)

    Ma, Li; Atta-Fynn, Raymond; Ray, Asok K.

    2010-03-01

    As a continuation of our studies of pure actinide metals using hybrid density functional theory,footnotetextR. Atta-Fynn and A. K. Ray, Europhysics Letters, 85, 27008-p1- p6 (2009); Chemical Physics Letters, 482, 223-227 (2009). we present here a systematic study of the electronic and geometric structure properties of the actinide dioxides, UO2, PuO2 and AmO2, using both density functional and hybrid density functional theories. For the hybrid density functionals, the fractions of exact Hartree-Fock exchange used were 25% and 40%. Each compound has been studied at the nonmagnetic, ferromagnetic and antiferromagnetic configurations, with and without spin-orbit coupling (SOC). The influence of SOC on the properties of the actinide dioxides will be discussed. Thermodynamic properties such as phonon dispersion curves, heat capacity, entropy, internal energy and free energy have been calculated by a coupling of first-principles calculations and lattice dynamics.

  6. Materials science in microelectronics II the effects of structure on properties in thin films

    CERN Document Server

    Machlin, Eugene

    2005-01-01

    The subject matter of thin-films - which play a key role in microelectronics - divides naturally into two headings: the processing / structure relationship, and the structure / properties relationship. Part II of 'Materials Science in Microelectronics' focuses on the latter of these relationships, examining the effect of structure on the following: Electrical properties Magnetic properties Optical properties Mechanical properties Mass transport properties Interface and junction properties Defects and properties Captures the importance of thin films to microelectronic development Examines the cause / effect relationship of structure on thin film properties.

  7. Three decades of structure- and property-based molecular design.

    Science.gov (United States)

    Müller, Klaus

    2014-01-01

    Roche has pioneered structure- and property-based molecular design to drug discovery. While this is an ongoing development, the past three decades feature key events that have revolutionized the way drug discovery is conducted in Big Pharma industry. It has been a great privilege to have been involved in this transformation process, to have been able to collaborate with, direct, guide, or simply encourage outstanding experts in various disciplines to build and further develop what has become a major pillar of modern small-molecule drug discovery. This article is an account of major events that took place since the early decision of Roche to implement computer-assisted molecular modeling 32 years ago and is devoted to the key players involved. It highlights the internal build-up of structural biology, with protein X-ray structure determination at its core, and the early setup of bioinformatics. It describes the strategic shift to large compound libraries and high-throughput screening with the development of novel compound storage and ultra-high-throughput screening facilities, as well as the strategic return to focused screening of small motif-based compound libraries. These developments were accompanied by the rise of miniaturized parallel compound property analytics which resulted in a major paradigm shift in medicinal chemistry from linear to multi-dimensional lead optimization. The rapid growth of huge collections of property data stimulated the development of various novel data mining concepts with 'matched molecular pair' analysis and novel variants thereof playing crucial roles. As compound properties got more prominent in molecular design, exploration of specific structural motifs for property modulation became a research activity complementary to target-oriented medicinal chemistry. The exploration of oxetane is given as an example. For the sake of brevity, this account cannot detail all further developments that have taken place in each individual area of

  8. On the mechanical properties of sintered metallic fibre structures

    Energy Technology Data Exchange (ETDEWEB)

    Veyhl, C., E-mail: Christoph.Veyhl@uon.edu.au [The University of Newcastle, School of Engineering, Centre for Mass and Thermal Transport in Engineering Materials, Callaghan, NSW 2308 (Australia); Fiedler, T., E-mail: Thomas.Fiedler@newcastle.edu.au [The University of Newcastle, School of Engineering, Centre for Mass and Thermal Transport in Engineering Materials, Callaghan, NSW 2308 (Australia); Jehring, U., E-mail: Ulrike.Jehring@ifam-dd.fraunhofer.de [Fraunhofer Institute for Manufacturing Technology and Advanced Materials, Branch Lab Dresden, 01277 Dresden, Winterbergstr. 28 (Germany); Andersen, O., E-mail: Olaf.Andersen@ifam-dd.fraunhofer.de [Fraunhofer Institute for Manufacturing Technology and Advanced Materials, Branch Lab Dresden, 01277 Dresden, Winterbergstr. 28 (Germany); Bernthaler, T., E-mail: Timo.Bernthaler@htw-aalen.de [University of Applied Sciences Aalen, Department of Surface Engineering and Materials Science, Faculty of Mechanical and Material Engineering, Beethovenstr. 1, 73430 Aalen (Germany); Belova, I.V., E-mail: Irina.Belova@newcastle.edu.au [The University of Newcastle, School of Engineering, Centre for Mass and Thermal Transport in Engineering Materials, Callaghan, NSW 2308 (Australia); Murch, G.E., E-mail: Graeme.Murch@newcastle.edu.au [The University of Newcastle, School of Engineering, Centre for Mass and Thermal Transport in Engineering Materials, Callaghan, NSW 2308 (Australia)

    2013-02-01

    The present study investigates mechanical properties of a novel sintered metallic fibre structure with different relative densities (i.e. 0.19, 0.27, and 0.46). The compressive mechanical properties Young's modulus, Poisson's ratio and 0.2% offset yield stress are determined. For this purpose, state of the art simulations are performed based on the real material structure using micro-computed tomography images. Computed results are compared with experimental uni-axial compression tests and good agreement between both methods is observed. Numerical analysis allows the investigation of directional dependence and mechanical anisotropy is observed to be governed by the fibre orientation. In addition, Young's modulus and 0.2% offset yield stress increase with rising relative density.

  9. Ground state structures and properties of small hydrogenated silicon clusters

    Indian Academy of Sciences (India)

    R Prasad

    2003-01-01

    We present results for ground state structures and properties of small hydrogenated silicon clusters using the Car–Parrinello molecular dynamics with simulated annealing. We discuss the nature of bonding of hydrogen in these clusters. We find that hydrogen can form a bridge like Si–H–Si bond connecting two silicon atoms. We find that in the case of a compact and closed silicon cluster hydrogen bonds to the silicon cluster from outside. To understand the structural evolutions and properties of silicon cluster due to hydrogenation, we have studied the cohesive energy and first excited electronic level gap of clusters as a function of hydrogenation. We find that first excited electronic level gap of Si and SiH fluctuates as function of size and this may provide a first principle basis for the short-range potential fluctuations in hydrogenated amorphous silicon. The stability of hydrogenated silicon clusters is also discussed.

  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. Mechanical properties of Composite Engineering Structures by Multivolume Micromechanical Modelling

    Directory of Open Access Journals (Sweden)

    B. Novotný

    2000-01-01

    Full Text Available Engineering structures often consist of elements having the character of a periodically repeated composite structure. A multivolume micromechanical model based on a representative cell division into r1 × r2 × r3 subcells with different elastic material properties has been used in this paper to derive macromechanical characteristics of the composite construction response to applied load and temperature changes. The multivolume method is based on ensuring the equilibrium of the considered volume on an average basis. In the same (average way, the continuity conditions of displacements and tractions at the interfaces between subcells and between neighboring representative elements are imposed, resulting in a homogenization procedure that eliminates the discrete nature of the composite model. The details of the method are shown for the case of a concrete block pavement. A parametric study is presented illustrating the influence of joint thickness, joint filling material properties and the quality of bonding between block and filler elements.

  12. Structural, optical and thermal properties of nanoporous aluminum

    Energy Technology Data Exchange (ETDEWEB)

    Ghrib, Taher, E-mail: taher.ghrib@yahoo.fr

    2015-01-10

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

  13. Dielectric and structural properties of ferroelectric betaine arsenate films

    Science.gov (United States)

    Balashova, E. V.; Krichevtsov, B. B.; Zaitseva, N. V.; Yurko, E. I.; Svinarev, F. B.

    2014-12-01

    Ferroelectric films of betaine arsenate and partially deuterated betaine arsenate have been grown by evaporation on LiNbO3, α-Al2O3, and NdGaO3 substrates with a preliminarily deposited structure of interdigitated electrodes, as well as on the Al/glass substrate. This paper presents the results of the examination of the block structure of the films in a polarizing microscope, the X-ray diffraction analysis of their crystal structure, and the investigation of the dielectric properties in a measuring field oriented both parallel and perpendicular to the plane of the film. The transition of the films to the ferroelectric state at T = T c is accompanied by anomalies of the capacitance of the structure, an increase in the dielectric loss, and the appearance of dielectric hysteresis loops. The growth of the films from a solution of betaine arsenate in a heavy water leads to an increase in the ferroelectric transition temperature from T c = 119 K in the films without deuterium to T c = 149 K, which corresponds to the degree of deuteration of approximately 60-70%. The dielectric and structural properties of the films are compared with those of the betaine arsenate single crystals and the previously studied films of betaine phosphite and glycine phosphite.

  14. Bioinspired Cellular Structures: Additive Manufacturing and Mechanical Properties

    Science.gov (United States)

    Stampfl, J.; Pettermann, H. E.; Liska, R.

    Biological materials (e.g., wood, trabecular bone, marine skeletons) rely heavily on the use of cellular architecture, which provides several advantages. (1) The resulting structures can bear the variety of "real life" load spectra using a minimum of a given bulk material, featuring engineering lightweight design principles. (2) The inside of the structures is accessible to body fluids which deliver the required nutrients. (3) Furthermore, cellular architectures can grow organically by adding or removing individual struts or by changing the shape of the constituting elements. All these facts make the use of cellular architectures a reasonable choice for nature. Using additive manufacturing technologies (AMT), it is now possible to fabricate such structures for applications in engineering and biomedicine. In this chapter, we present methods that allow the 3D computational analysis of the mechanical properties of cellular structures with open porosity. Various different cellular architectures including disorder are studied. In order to quantify the influence of architecture, the apparent density is always kept constant. Furthermore, it is shown that how new advanced photopolymers can be used to tailor the mechanical and functional properties of the fabricated structures.

  15. Properties and structure of raised bog peat humic acids

    Science.gov (United States)

    Klavins, Maris; Purmalis, Oskars

    2013-10-01

    Humic substances form most of the organic components of soil, peat and natural waters, and their structure and properties differ very much depending on their source. The aims of this study are to characterize humic acids (HAs) from raised bog peat, to evaluate the homogeneity of peat HAs within peat profiles, and to study peat humification impact on properties of HAs. A major impact on the structure of peat HAs have lignin-free raised bog biota (dominantly represented by bryophytes of different origin). On diagenesis scale, peat HAs have an intermediate position between the living organic matter and coal organic matter, and their structure is formed in a process in which more labile structures (carbohydrates, amino acids, etc.) are destroyed, while thermodynamically more stable aromatic and polyaromatic structures emerge as a result of abiotic synthesis. However, in comparison with soil, aquatic and other HAs, aromaticity of peat HAs is much lower. Comparatively, the raised bog peat HAs are at the beginning of the transformation process of living organic matter. Concentrations of carboxyl and phenolic hydroxyl groups change depending on the peat age and decomposition degree from where HAs have been isolated, and carboxylic acidity of peat HAs increases with peat depth and humification degree.

  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. Electric Field Structures in Thin Films: Formation and Properties

    DEFF Research Database (Denmark)

    Cassidy, Andrew; Plekan, Oksana; Balog, Richard

    2014-01-01

    by combining layers of different spontelectric materials. This is demonstrated using the spontelectric materials nitrous oxide, toluene, isoprene, isopentane, and CF2Cl2. These yield a variety of tailored electric field structures, with individual layers harboring fields between 107 and 108 V/m. Fields may......A newly discovered class of molecular materials, so-called “spontelectrics”, display spontaneous electric fields. Here we show that the novel properties of spontelectrics can be used to create composite spontelectrics, illustrating how electric fields in solid films may be structured on the nanoscale...

  18. Optical properties of metallo-dielectric microspheres in opal structures

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Y; Whitehouse, C; Li, Jensen; Tam, Wing Yim; Chan, C T; Sheng Ping [Department of Physics, Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong (China)

    2003-09-03

    We report the fabrication of opal structure using metallo-dielectric silica microspheres. Mono-dispersed silica microspheres were coated with silver using an electrode-less wet-plating technique. Thin slabs of opal were obtained by assembling the silver-coated microspheres between two glass plates using a forced-packing method. The optical properties of the resulting opal structure were studied in the infrared range. Good agreement is obtained with the predictions of a multiple scattering approach, provided that the silver layer is modelled as a silver composite.

  19. Field emission properties of an array of pyramidal structures

    Energy Technology Data Exchange (ETDEWEB)

    De Assis, Thiago A [Departamento de QuImica, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain); Borondo, F [Departamento de QuImica, Instituto Mixto de Ciencias Matematicas CSIC-UAM-UC3M-UCM, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid (Spain); De Castilho, C M C; Brito Mota, F [Grupo de Fisica de SuperfIcies e Materiais, Instituto de Fisica, Universidade Federal da Bahia, Campus Universitario da Federacao, 40210-340, Salvador, BA (Brazil); Benito, R M, E-mail: t.albuquerque@uam.e, E-mail: f.borondo@uam.e, E-mail: caio@ufba.b, E-mail: fbmota@ufba.b, E-mail: rosamaria.benito@upm.e [Grupo de Sistemas Complejos, Departamento de Fisica y Mecanica, Escuela Tecnica Superior de Ingenieros Agronomos, Universidad Politecnica de Madrid, Ciudad Universitaria, 28040 Madrid (Spain)

    2009-10-07

    The properties and efficiency of the emission current density produced by a metallic array of pyramidal structures are investigated. The theoretical results obtained by numerical integration of the corresponding Laplace equation using a finite differences scheme offer useful information for the optimization of field emission devices based on cathodes with this geometry. Our study shows that the inter-pyramidal distance strongly affects the current density, and even more important for this issue is the protrusion characteristics of these structures. Another relevant, although less important, parameter determining this density is the anode-cathode distance. The effect of the array characteristics on the maximum local electric field intensity is also discussed.

  20. Optical properties of porous silicon Thue-Morse structures

    Energy Technology Data Exchange (ETDEWEB)

    De Stefano, Luca; Rea, Ilaria; Rotiroti, Lucia; Rendina, Ivo [Institute for Microelectronics and Microsystems, National Council of Research, Via P. Castellino 111, 80131 Naples (Italy); Moretti, Luigi [DIMET ' ' Mediterranea' ' University of Reggio Calabria, Localita Feo di Vito, 89060 Reggio Calabria (Italy)

    2007-07-01

    Dielectric aperiodic Thue-Morse structures up to 128 layers have been realized by the porous silicon technology. Normal incidence reflectivity measurements have been performed to investigate the photonic properties of the devices. A partial photonic band gap region, centered at 1100 nm and 70 nm wide has been observed for the S{sub 6} and S{sub 7} Thue-Morse structures. The S{sub 6} multilayer has been studied as sensor device on exposure to several chemical substances. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Bio-related noble metal nanoparticle structure property relationships

    Science.gov (United States)

    Leonard, Donovan Nicholas

    Structure property relationships of noble metal nanoparticles (NPs) can be drastically different than bulk properties of the same metals. This research study used state-of-the-art analytical electron microscopy and scanned probe microscopy to determine material properties on the nanoscale of bio-related Au and Pd NPs. Recently, it has been demonstrated the self-assembly of Au NPs on functionalized silica surfaces creates a conductive surface. Determination of the aggregate morphology responsible for electron conduction was studied by atomic force microscopy (AFM) and scanning electron microscopy (SEM). In addition, changes in the electrical properties of the substrates after low temperature (encapsulate Au NPs. Results indicated the sol-gel deposited SiO2 had a band gap energy of ˜8.9eV, bulk plasmon-peak energy of ˜25.5eV and chemical composition of stoichiometric SiO2. Lastly, an attempt to elicit structure property relationships of novel RNA mediated Pd hexagon NPs was performed. Selected area electron diffraction (SAD), low voltage scanning transmission electron microscopy (LV-STEM), electron energy loss spectroscopy (EELS) and energy dispersive spectroscopy (EDS) were chosen for characterization of atomic ordering, chemical composition and optoelectronic properties of the novel nanostructures. Data from control experiments found the hexagons could be made without RNA and confirmed the presence of nanocrystalline Pd metal NPs in unpurified Pd2(DBA)3 reagent powder. Furthermore, the study determined the hexagon platelets to have a chemical composition of ˜90at% carbon and ˜10at% Pd and a lattice parameter corresponding to molecular crystals of Pd2(DBA)3 precursor, not Pd metal.* *This dissertation is a compound document (contains both a paper copy and a CD as part of the dissertation). The CD requires the following system requirements: Windows MediaPlayer or RealPlayer.

  2. Material Properties Analysis of Structural Members in Pumpkin Balloons

    Science.gov (United States)

    Sterling, W. J.

    2003-01-01

    The efficient design, service-life qualification, and reliability predictions for lightweight aerospace structures require careful mechanical properties analysis of candidate structural materials. The demand for high-quality laboratory data is particularly acute when the candidate material or the structural design has little history. The pumpkin-shaped super-pressure balloon presents both challenges. Its design utilizes load members (tendons) extending from apex to base around the gas envelope to achieve a lightweight structure. The candidate tendon material is highly weight-efficient braided HM cord. Previous mechanical properties studies of Zylon have focused on fiber and yarn, and industrial use of the material in tensile applications is limited. For high-performance polymers, a carefully plamed and executed properties analysis scheme is required to ensure the data are relevant to the desired application. Because no directly-applicable testing standard was available, a protocol was developed based on guidelines fiom professional and industry organizations. Due to the liquid-crystalline nature of the polymer, the cord is very stiff, creeps very little, and does not yield. Therefore, the key material property for this application is the breaking strength. The pretension load and gauge length were found to have negligible effect on the measured breaking strength over the ranges investigated. Strain rate was found to have no effect on breaking strength, within the range of rates suggested by the standards organizations. However, at the lower rate more similar to ULDB operations, the strength was reduced. The breaking strength increased when the experiment temperature was decreased from ambient to 183K which is the lowest temperature ULDB is expected to experience. The measured strength under all test conditions was well below that resulting from direct scale-up of fiber strength based on the manufacturers data. This expected result is due to the effects of the

  3. Liposomes: structure, properties and methods of curative administration in organism

    Directory of Open Access Journals (Sweden)

    M. A. Kisyakova

    2010-07-01

    Full Text Available A review of data from scientific sources, devoted to problems of liposomes’ structure, properties and processes of formation was made. Advantages of liposomes used for medical purposes are shown. Methods of liposomes administration in an organism are characterised. Data on mechanisms of interaction between liposomes and cells, peculiarities of liposomes’ lipids composition and dependence of its tropism to definite organs and tissues are generalised.

  4. 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.)

  5. Positron studies of surfaces, structure and electronic properties of nanocrystals

    OpenAIRE

    Eijt, S. W. H.; Barbiellini, B.; Houtepen, A.J.; Vanmaekelbergh, D.; Mijnarends, P. E.; Bansil, A.

    2007-01-01

    A brief review is given of recent positron studies of metal and semiconductor nanocrystals. The prospects offered by positron annihilation as a sensitive method to access nanocrystal (NC) properties are described and compared with other experimental methods. The tunability of the electronic structure of nanocrystals underlies their great potential for application in many areas. Owing to their large surface-to-volume ratio, the surfaces and interfaces of NCs play a crucial role in determining ...

  6. Structural and thermodynamics properties of organo-modified montmorillonite clay

    Science.gov (United States)

    Anoukou, K.; Zaoui, A.; Zaïri, F.; Naït-Abdelaziz, M.; Gloaguen, J. M.

    2015-01-01

    Polymer clay nanocomposites (PCNs) have been seen as the most novel materials in engineering applications since they exhibit significant improvement in mechanical and physical properties. Indeed, with few amount of organoclay, PCNs exhibit enhanced mechanical, optical, thermal and liquid or gas barrier properties compared to pure polymers and to their counterpart microcomposites. Thus, organoclays are extensively used as precursors in the preparation of PCNs. They are the best candidate in reinforcing PCNs because of the lightweight and the high availability of clay minerals in the nature. However, structure and physical phenomena arising at molecular level in organoclays, and subsequently in PCNs, are not completely or difficultly accessible with existing experimental techniques. In this work, molecular dynamics (MD) simulation was conducted using the combination of two force fields (CLAYFF and CHARMM) to evaluate the thermodynamics and structural properties of organoclay such as heat capacities, isothermal bulk modulus, density, basal spacing and chains arrangement in the interlayer spacing. Our results regarding the basal spacing and density are in fairly good agreement with available experimental data. This allows us to validate the use of the two force fields to represent interactions in organoclays. The effect of the cation exchange capacity (CEC) on the basal spacing and the thermodynamics properties is assessed. We found, through our MD simulation, that the calculated isothermal bulk modulus is in good agreement with the density value of organoclays with two different CEC.

  7. (Biodegradable Ionomeric Polyurethanes Based on Xanthan: Synthesis, Properties, and Structure

    Directory of Open Access Journals (Sweden)

    T. V. Travinskaya

    2017-01-01

    Full Text Available New (biodegradable environmentally friendly film-forming ionomeric polyurethanes (IPU based on renewable biotechnological polysaccharide xanthan (Xa have been obtained. The influence of the component composition on the colloidal-chemical and physic-mechanical properties of IPU/Xa and based films, as well as the change of their properties under the influence of environmental factors, have been studied. The results of IR-, PMS-, DMA-, and X-ray scattering study indicate that incorporation of Xa into the polyurethane chain initiates the formation of a new polymer structure different from the structure of the pure IPU (matrix: an amorphous polymer-polymer microdomain has occurred as a result of the chemical interaction of Xa and IPU. It predetermines the degradation of the IPU/Xa films as a whole, unlike the mixed polymer systems, and plays a key role in the improvement of material performance. The results of acid, alkaline hydrolysis, and incubation into the soil indicate the increase of the intensity of degradation processes occurring in the IPU/Xa in comparison with the pure IPU. It has been shown that the introduction of Xa not only imparts the biodegradability property to polyurethane, but also improves the mechanical properties.

  8. Structure and Property of AgLaY Alloy

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The structure of RE-Ag alloy was observed and analyzed using electron probe. The property changes of the alloy containing two rare earth elements AgLaY during cold forming and the high temperature softening-resistance during annealing were studied using Vickers hardness tester. The distribution and action of the rare earth elements in Ag-alloy were also analyzed. Experimental results show that AgLaY alloy has more remarkable work-hardening effect than AgLa and pure silver, and it also has better thermal-resistance. The effects of RE elements, La and Y, on the properties of Ag-alloy are attributable to their symbiotic distribution and complementary function. Because of the common properties of La and Y as RE elements, they have the completely similar distribution in Ag-alloy. At the same time, La and Y make full use of complementary role in the alloy since they belong to different periods in periodic table and have differences in atomic structure and properties.

  9. Structural, dielectric and ferroelectric properties of PLZFNT ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Parveen, E-mail: parveenpaliwal@gmail.com [PG Department of Physics, GVM Girls College, Sonepat 131001 (India); Singh, Pratibha [Electroceramics Research Lab, GVM Girls College, Sonepat 131001 (India); Juneja, J.K., E-mail: jk_juneja@yahoo.com [Department of Physics, Hindu College, Sonepat 131001 (India); Raina, K.K. [School of Physics and Materials Science, Thapar University, Patiala 147004 (India); Pant, R.P. [National Physical Laboratories, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Prakash, Chandra [Solid State Physics Laboratory, Lucknow Road, Delhi 110054 (India); Singh, Sangeeta [Department of Physics, GVM Girls College, Sonepat 131001 (India)

    2014-07-15

    Highlights: • Maximum relative density (95.64%) and Pr (52 μC/cm{sup 2}) can be observed for x = 0.02. • P{sub r}/P{sub s} ratio indicating squareness of the PE loop found to be maximum for x = 0.015. • P{sub r}/P{sub s} = 0.83 is not reported in the literature for the PZT ceramics. - Abstract: Here we are reporting the structural, dielectric and ferroelectric properties of PLZFNT ceramic having compositional formula Pb{sub 1−1.5x}La{sub x}Zr{sub 0.588}Ti{sub 0.392}Fe{sub 0.01}Nb{sub 0.01}O{sub 3} (x = 0–0.02 in steps of 0.005). Samples were prepared by solid state route. The structural, dielectric and ferroelectric properties are studied as a function of La content. X-ray diffraction (XRD) analysis reveals pure perovskite tetragonal structure for all the compositions. There is drastic improvement in ferroelectric properties with La substitution. Ratio of remnant to spontaneous polarization (P{sub r}/P{sub s}) which indicates the measure of squareness of the PE loop is found to improve with the increase in La content.

  10. Thin films of tetrafluorosubstituted cobalt phthalocyanine: Structure and sensor properties

    Energy Technology Data Exchange (ETDEWEB)

    Klyamer, Darya D.; Sukhikh, Aleksandr S. [Nikolaev Institute of Inorganic Chemistry SB RAS, Lavrentiev Pr. 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2 (Russian Federation); Krasnov, Pavel O. [Nikolaev Institute of Inorganic Chemistry SB RAS, Lavrentiev Pr. 3, Novosibirsk 630090 (Russian Federation); Gromilov, Sergey A. [Nikolaev Institute of Inorganic Chemistry SB RAS, Lavrentiev Pr. 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2 (Russian Federation); Morozova, Natalya B. [Nikolaev Institute of Inorganic Chemistry SB RAS, Lavrentiev Pr. 3, Novosibirsk 630090 (Russian Federation); Basova, Tamara V., E-mail: basova@niic.nsc.ru [Nikolaev Institute of Inorganic Chemistry SB RAS, Lavrentiev Pr. 3, Novosibirsk 630090 (Russian Federation); Novosibirsk State University, Pirogova Str. 2 (Russian Federation)

    2016-05-30

    Highlights: • Thin films of tetrafluorosubstituted cobalt phthalocyanine were studied. • The effect of fluorine substituents to the films structure and properties was verified. • The sensor response of tetrafluorosubstituted phthalocyanine toward NH{sub 3} was studied. • The structure of analyte/phthalocyanine complex was analysed using DFT calculations. - Abstract: In this work, thin films of tetrafluorosubstituted cobalt phthalocyanine (CoPcF{sub 4}) were prepared by organic molecular beam deposition and their structure was studied using UV–vis, polarization dependent Raman spectroscopy, XRD and atomic force microscopy. Quantum chemical calculations (DFT) have been employed in order to determine the detailed assignment of the bands in the CoPcF{sub 4} IR and Raman spectra. The electrical sensor response of CoPcF{sub 4} films to ammonia vapours was investigated and compared with that of unsubstituted cobalt phthalocyanine films. In order to explain the difference in sensitivity of the unsubstituted and fluorinated phthalocyanines to ammonia, the nature and properties of chemical binding between CoPc derivatives and NH{sub 3} were described by quantum-chemical calculations utilizing DFT method. The effect of post-deposition annealing on surface morphology and gas sensing properties of CoPcF{sub 4} films was also studied.

  11. Characterization of ion-exchange membrane materials: properties vs structure.

    Science.gov (United States)

    Berezina, N P; Kononenko, N A; Dyomina, O A; Gnusin, N P

    2008-06-22

    This review focuses on the preparation, structure and applications of ion-exchange membranes formed from various materials and exhibiting various functions (electrodialytic, perfluorinated sulphocation-exchange and novel laboratory-tested membranes). A number of experimental techniques for measuring electrotransport properties as well as the general procedure for membrane testing are also described. The review emphasizes the relationships between membrane structures, physical and chemical properties and mechanisms of electrochemical processes that occur in charged membrane materials. The water content in membranes is considered to be a key factor in the ion and water transfer and in polarization processes in electromembrane systems. We suggest the theoretical approach, which makes it possible to model and characterize the electrochemical properties of heterogeneous membranes using several transport-structural parameters. These parameters are extracted from the experimental dependences of specific electroconductivity and diffusion permeability on concentration. The review covers the most significant experimental and theoretical research on ion-exchange membranes that have been carried out in the Membrane Materials Laboratory of the Kuban State University. These results have been discussed at the conferences "Membrane Electrochemistry", Krasnodar, Russia for many years and were published mainly in Russian scientific sources.

  12. Controlling Structure and Properties of High Surface Area Nonwoven Materials via Hydroentangling

    Science.gov (United States)

    Luzius, Dennis

    Hydroentangling describes a technique using a series of high-velocity water jets to mechanically interlock and entangle fibers. Over the last decades researchers worked on a fundamental understanding of the process and the factors influencing the properties of the final nonwoven material. Recent studies discovered hydroentangling to be capable to create unique, knot-like structures characterized by high- and low density regions, which are believed to have interesting properties for filtration applications. However, just little is known about the impact of hydroentangling parameters on the properties of filtration media to this day. In this study we report on the effect of various hydroentangling parameters, such as jet spacing, manifold pressure, number of manifolds but also specific energy on the structure and properties of high surface area nonwoven materials. Latter was achieved by different bicomponent fiber technologies and subsequent treatments removing the sacrificial compound from the structure. The highest BET surface area was measured to be 3.5 m2 g-1 and the smallest mean fiber size about 0.5 mum. Hydroentangling with large jet spacing was found to be a parameter significantly enhancing the filtration properties of caustic-treated island-in-the-sea nonwoven materials. Moreover, improved capture efficiencies and reduced pressure drops were achieved by reducing the manifold pressure and therefore specific energy during hydroentangling. Jet spacing but not island count was found to be the dominant factor influencing the structure and properties of island-in-the-sea nonwovens. Contrary to our initial expectations increasing the island count and thus decreasing the fiber size did not result in better filtration properties. Mixed media nonwoven structures made from homocomponent and island-in-the-sea fibers were found to have lower densities, higher air permeabilities and better quality factors compared to island-in-the-sea structures hydroentangled under the

  13. Food structure: Its formation and relationships with other properties.

    Science.gov (United States)

    Joardder, Mohammad U H; Kumar, Chandan; Karim, M A

    2017-04-13

    Food materials are complex in nature as it has heterogeneous, amorphous, hygroscopic and porous properties. During processing, microstructure of food materials changes which significantly affects other properties of food. An appropriate understanding of the microstructure of the raw food material and its evolution during processing is critical in order to understand and accurately describe dehydration processes and quality anticipation. This review critically assesses the factors that influence the modification of microstructure in the course of drying of fruits and vegetables. The effect of simultaneous heat and mass transfer on microstructure in various drying methods is investigated. Effects of changes in microstructure on other functional properties of dried foods are discussed. After an extensive review of the literature, it is found that development of food structure significantly depends on fresh food properties and process parameters. Also, modification of microstructure influences the other properties of final product. An enhanced understanding of the relationships between food microstructure, drying process parameters and final product quality will facilitate the energy efficient optimum design of the food processor in order to achieve high-quality food.

  14. Composite Polymer Electrolytes: Nanoparticles Affect Structure and Properties

    Directory of Open Access Journals (Sweden)

    Wei Wang

    2016-11-01

    Full Text Available Composite polymer electrolytes (CPEs can significantly improve the performance in electrochemical devices such as lithium-ion batteries. This review summarizes property/performance relationships in the case where nanoparticles are introduced to polymer electrolytes. It is the aim of this review to provide a knowledge network that elucidates the role of nano-additives in the CPEs. Central to the discussion is the impact on the CPE performance of properties such as crystalline/amorphous structure, dielectric behavior, and interactions within the CPE. The amorphous domains of semi-crystalline polymer facilitate the ion transport, while an enhanced mobility of polymer chains contributes to high ionic conductivity. Dielectric properties reflect the relaxation behavior of polymer chains as an important factor in ion conduction. Further, the dielectric constant (ε determines the capability of the polymer to dissolve salt. The atom/ion/nanoparticle interactions within CPEs suggest ways to enhance the CPE conductivity by generating more free lithium ions. Certain properties can be improved simultaneously by nanoparticle addition in order to optimize the overall performance of the electrolyte. The effects of nano-additives on thermal and mechanical properties of CPEs are also presented in order to evaluate the electrolyte competence for lithium-ion battery applications.

  15. Thermoelectric plastics: from design to synthesis, processing and structure-property relationships.

    Science.gov (United States)

    Kroon, Renee; Mengistie, Desalegn Alemu; Kiefer, David; Hynynen, Jonna; Ryan, Jason D; Yu, Liyang; Müller, Christian

    2016-11-07

    Thermoelectric plastics are a class of polymer-based materials that combine the ability to directly convert heat to electricity, and vice versa, with ease of processing. Potential applications include waste heat recovery, spot cooling and miniature power sources for autonomous electronics. Recent progress has led to surging interest in organic thermoelectrics. This tutorial review discusses the current trends in the field with regard to the four main building blocks of thermoelectric plastics: (1) organic semiconductors and in particular conjugated polymers, (2) dopants and counterions, (3) insulating polymers, and (4) conductive fillers. The design and synthesis of conjugated polymers that promise to show good thermoelectric properties are explored, followed by an overview of relevant structure-property relationships. Doping of conjugated polymers is discussed and its interplay with processing as well as structure formation is elucidated. The use of insulating polymers as binders or matrices is proposed, which permit the adjustment of the rheological and mechanical properties of a thermoelectric plastic. Then, nanocomposites of conductive fillers such as carbon nanotubes, graphene and inorganic nanowires in a polymer matrix are introduced. A case study examines poly(3,4-ethylenedioxythiophene) (PEDOT) based materials, which up to now have shown the most promising thermoelectric performance. Finally, a discussion of the advantages provided by bulk architectures e.g. for wearable applications highlights the unique advantages that thermoelectric plastics promise to offer.

  16. Primary structure and phosphorylation of dentin matrix protein 1 (DMP1) and dentin phosphophoryn (DPP) uniquely determine their role in biomineralization.

    Science.gov (United States)

    Deshpande, Atul Suresh; Fang, Ping-An; Zhang, Xiaoyuan; Jayaraman, Thottala; Sfeir, Charles; Beniash, Elia

    2011-08-08

    The SIBLING (small integrin-binding ligand N-linked glycoproteins) family is the major group of noncollagenous proteins in bone and dentin. These extremely acidic and highly phosphorylated extracellular proteins play critical roles in the formation of collagenous mineralized tissues. Whereas the lack of individual SIBLINGs causes significant mineralization defects in vivo, none of them led to a complete cessation of mineralization suggesting that these proteins have overlapping functions. To assess whether different SIBLINGs regulate biomineralization in a similar manner and how phosphorylation impacts their activity, we studied the effects of two SIBLINGs, dentin matrix protein 1 (DMP1) and dentin phosphophoryn (DPP), on mineral morphology and organization in vitro. Our results demonstrate distinct differences in the effects of these proteins on mineralization. We show that phosphorylation has a profound effect on the regulation of mineralization by both proteins. Specifically, both phosphorylated proteins facilitated organized mineralization of collagen fibrils and phosphorylated DMP1-induced formation of organized mineral bundles in the absence of collagen. In summary, these results indicate that the primary structure and phosphorylation uniquely determine functions of individual SIBLINGs in regulation of mineral morphology and organization.

  17. Nanoporous PdZr surface alloy as highly active non-platinum electrocatalyst toward oxygen reduction reaction with unique structure stability and methanol-tolerance

    Science.gov (United States)

    Duan, Huimei; Xu, Caixia

    2016-06-01

    Nanoporous (NP) PdZr alloy with controllable bimetallic ratio is successfully fabricated by a simple dealloying method. By leaching out the more reactive Al from PdZrAl precursor alloy, NP-PdZr alloy with smaller ligament size was generated, characterized by the nanoscaled interconnected network skeleton and hollow channels extending in all three dimensions. Upon voltammetric scan in acid solution, the dissolution of surface Zr atoms generates the highly active Pd-Zr surface alloy with a nearly pure Pd surface and Pd-Zr alloy core. The NP-Pd80Zr20 surface alloy exhibits markedly enhanced specific and mass activities as well as higher catalytic stability toward oxygen reduction reaction (ORR) compared with NP-Pd and the state-of-the-art Pt/C catalysts. In addition, the NP-Pd80Zr20 surface alloy shows a better selectivity for ORR than methanol in the 0.1 M HClO4 and 0.1 M methanol mixed solution. X-ray photoelectron spectroscopy and density functional theory calculations both demonstrate that the weakened Pd-O bond and improved ORR performances in turn depend on the downshifted d-band center of Pd due to the alloying Pd with Zr (20 at.%). The as-made NP-PdZr alloy holds prospective applications as a cathode electrocatalyst in fuel-cell-related technologies with the advantages of superior overall ORR performances, unique structure stability, and easy preparation.

  18. Formation of a unique cluster of G-quadruplex structures in the HIV-1 Nef coding region: implications for antiviral activity.

    Directory of Open Access Journals (Sweden)

    Rosalba Perrone

    Full Text Available G-quadruplexes are tetraplex structures of nucleic acids that can form in G-rich sequences. Their presence and functional role have been established in telomeres, oncogene promoters and coding regions of the human chromosome. In particular, they have been proposed to be directly involved in gene regulation at the level of transcription. Because the HIV-1 Nef protein is a fundamental factor for efficient viral replication, infectivity and pathogenesis in vitro and in vivo, we investigated G-quadruplex formation in the HIV-1 nef gene to assess the potential for viral inhibition through G-quadruplex stabilization. A comprehensive computational analysis of the nef coding region of available strains showed the presence of three conserved sequences that were uniquely clustered. Biophysical testing proved that G-quadruplex conformations were efficiently stabilized or induced by G-quadruplex ligands in all three sequences. Upon incubation with a G-quadruplex ligand, Nef expression was reduced in a reporter gene assay and Nef-dependent enhancement of HIV-1 infectivity was significantly repressed in an antiviral assay. These data constitute the first evidence of the possibility to regulate HIV-1 gene expression and infectivity through G-quadruplex targeting and therefore open a new avenue for viral treatment.

  19. Prediction of Environmental Properties for Chlorophenols with Posetic Quantitative Super-Structure/Property Relationships (QSSPR

    Directory of Open Access Journals (Sweden)

    Douglas J. Kleinc

    2006-09-01

    Full Text Available Due to their widespread use in bactericides, insecticides, herbicides, andfungicides, chlorophenols represent an important source of soil contaminants. Theenvironmental fate of these chemicals depends on their physico-chemical properties. In theabsence of experimental values for these physico-chemical properties, one can use predictedvalues computed with quantitative structure-property relationships (QSPR. As analternative to correlations to molecular structure we have studied the super-structure of areaction network, thereby developing three new QSSPR models (poset-average, cluster-expansion, and splinoid poset that can be applied to chemical compounds which can behierarchically ordered into a reaction network. In the present work we illustrate these posetQSSPR models for the correlation of the octanol/water partition coefficient (log Kow and thesoil sorption coefficient (log KOC of chlorophenols. Excellent results are obtained for allQSSPR poset models to yield: log Kow, r = 0.991, s = 0.107, with the cluster-expansionQSSPR; and log KOC, r = 0.938, s = 0.259, with the spline QSSPR. Thus, the poset QSSPRmodels predict environmentally important properties of chlorophenols.

  20. Ru Nanoframes with an fcc Structure and Enhanced Catalytic Properties.

    Science.gov (United States)

    Ye, Haihang; Wang, Qingxiao; Catalano, Massimo; Lu, Ning; Vermeylen, Joseph; Kim, Moon J; Liu, Yuzi; Sun, Yugang; Xia, Xiaohu

    2016-04-13

    Noble-metal nanoframes are of great interest to many applications due to their unique open structures. Among various noble metals, Ru has never been made into nanoframes. In this study, we report for the first time an effective method based on seeded growth and chemical etching for the facile synthesis of Ru nanoframes with high purity. The essence of this approach is to induce the preferential growth of Ru on the corners and edges of Pd truncated octahedra as the seeds by kinetic control. The resultant Pd-Ru core-frame octahedra could be easily converted to Ru octahedral nanoframes of ∼2 nm in thickness by selectively removing the Pd cores through chemical etching. Most importantly, in this approach the face-centered cubic (fcc) crystal structure of Pd seeds was faithfully replicated by Ru that usually takes an hcp structure. The fcc Ru nanoframes showed higher catalytic activities toward the reduction of p-nitrophenol by NaBH4 and the dehydrogenation of ammonia borane compared with hcp Ru nanowires with roughly the same thickness.

  1. Structure and properties of copper after large strain deformation

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-05-15

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

  2. Silicified structures affect leaf optical properties in grasses and sedge.

    Science.gov (United States)

    Klančnik, Katja; Vogel-Mikuš, Katarina; Gaberščik, Alenka

    2014-01-05

    Silicon (Si) is an important structural element that can accumulate at high concentrations in grasses and sedges, and therefore Si structures might affect the optical properties of the leaves. To better understand the role of Si in light/leaf interactions in species rich in Si, we examined the total Si and silica phytoliths, the biochemical and morphological leaf properties, and the reflectance and transmittance spectra in grasses (Phragmites australis, Phalaris arundinacea, Molinia caerulea, Deschampsia cespitosa) and sedge (Carex elata). We show that these grasses contain >1% phytoliths per dry mass, while the sedge contains only 0.4%. The data reveal the variable leaf structures of these species and significant differences in the amount of Si and phytoliths between developing and mature leaves within each species and between grasses and sedge, with little difference seen among the grass species. Redundancy analysis shows the significant roles of the different near-surface silicified leaf structures (e.g., prickle hairs, cuticle, epidermis), phytoliths and Si contents, which explain the majority of the reflectance and transmittance spectra variability. The amount of explained variance differs between mature and developing leaves. The transmittance spectra are also significantly affected by chlorophyll a content and calcium levels in the leaf tissue.

  3. Structure - property relations of high-temperature composite polymer matrices

    Energy Technology Data Exchange (ETDEWEB)

    Morgan, R.J.; Jurek, R.J.; Larive, D.E. [Michigan Molecular Institute, Midland, MI (United States); Tung, C.M. [Northrop Corp., Hawthorne, CA (United States); Donnellan, T. [Naval Air Development Center, Warminster, PA (United States)

    1993-12-31

    The structure-deformation-failure mode-mechanical property relations of high-temperature thermoplastic polyimide and thermoset bismaleimide (BMI) polymeric matrices and their composites will be discussed. In the case of polyimides, the effects of test temperature, thermal history, strain rate, type of filler, and filler volume fraction on structure - property relations will be discussed. For BMIs we report systematic Fourier transform infrared spectroscopy and differential scanning calorimetry studies of the cure reactions as a function of chemical composition and time - temperature cure conditions and then describe the resultant cross-linked network structure based on our understanding of the cure reactions. The optimization of the BMI matrix toughness will be considered in terms of network structure and process-induced matrix microcracking. We also describe optimization of composite prepreg, lamination and postcure conditions based on cure kinetics, and their relationship to the BMI viscosity-time-temperature profiles. The critical processing-performance limitations of high-temperature polymer matrices will be critically discussed, and toughening approaches to address these limitations, such as toughness over a wide temperature range, will be presented. 7 refs., 2 figs., 1 tab.

  4. Structural and mechanical properties of mandibular condylar bone.

    Science.gov (United States)

    van Eijden, T M G J; van der Helm, P N; van Ruijven, L J; Mulder, L

    2006-01-01

    The trabecular bone of the mandibular condyle is structurally anisotropic and heterogeneous. We hypothesized that its apparent elastic moduli are also anisotropic and heterogeneous, and depend on trabecular density and orientation. Eleven condyles were scanned with a micro-CT system. Volumes of interest were selected for the construction of finite element models. We simulated compressive and shear tests to determine the principal mechanical directions and the apparent elastic moduli. Compressive moduli were relatively large in directions acting in the sagittal plane, and small in the mediolateral direction. The degree of mechanical anisotropy ranged from 4.7 to 10.8. Shear moduli were largest in the sagittal plane and smallest in the transverse plane. The magnitudes of the moduli varied with the condylar region and were proportional to the bone volume fraction. Furthermore, principal mechanical direction correlated significantly with principal structural direction. It was concluded that variation in trabecular structure coincides with variation in apparent mechanical properties.

  5. Structure-Property Relationships for Branched Worm-Like Micelles

    Science.gov (United States)

    Beaucage, Gregory; Rai, Durgesh

    2013-03-01

    Micellar solutions can display a wide range of phase structure as a function of counter ion content, surfactant concentration, and the presence of ternary components. Under some conditions, common to consumer products, extended cylindrical structures that display persistence and other chain features of polymers are produced. These worm-like micelles (WLMs) can form branched structures that dynamically change under shear and even in quiescent conditions. The rheology of these branched WLMs is strongly dependent on migration of the branch points, and the dynamics of branch formation and removal. Persistence and other polymer-based descriptions are also of importance. We have recently developed a scattering model for branched polyolefins and other topologically complex materials that can quantify the branching density, branch length, branch functionality and the hyperbranch (branch-on-branch) content of polymers. This work is being extended to study branching in WLMs in work coupled with Ron Larson at UMich to predict rheological properties.

  6. Structural and electronic properties of carbon nanotubes under hydrostatic pressures

    Institute of Scientific and Technical Information of China (English)

    Zhang Ying; Cao Jue-Xian; Yang Wei

    2008-01-01

    We studied the structural and electronic properties of carbon nanotubes under hydrostatic pressures based on molecular dynamics simulations and first principles band structure calculations.It is found that carbon nanotubes experience a hard-to-soft transition as external pressure increases.The bulk modulus of soft phase is two orders of magnitude smaller than that of hard phase.The band structure calculations show that band gap of (10,0) nanotube increases with the increase of pressure at low pressures. Above a critical pressure (5.70GPa),band gap of (10,0) nanotube drops rapidly and becomes zero at 6.62GPa. Moreover,the calculated charge density shows that a large pressure can induce an sp2-to-sp3 bonding transition,which is confirmed by recent experiments on deformed carbon nanotubes.

  7. Magnetic properties and structure of very thin permalloy films

    Institute of Scientific and Technical Information of China (English)

    Guanghua Yu; Haifeng Li; Tao Yang; Fengwu Zhu

    2004-01-01

    In order to study the magnetic properties and structure of very thin permalloy films, Ni81Fe19 films of 12 nm in thickness were prepared by different instruments at an ultrahigh base vacuum and a lower base vacuum. The anisotropic magnetoresistance coefficients (△R/R) of Ni81Fe19 (12 nm) films reached 1.6 % and 0.6 %, and the coercivities were 127 and 334 A/m, respectively. X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) were used to study the structure and surface chemical state. The experimental results show that the films prepared at the ultrahigh base vacuum have a smoother surface, a bigger grain size and a denser structure with fewer defects than those prepared at the lower base vacuum.

  8. The crystal structure and superconducting properties of monatomic bromine.

    Science.gov (United States)

    Duan, Defang; Meng, Xing; Tian, Fubo; Chen, Changbo; Wang, Liancheng; Ma, Yanming; Cui, Tian; Liu, Bingbing; He, Zhi; Zou, Guangtian

    2010-01-13

    The crystal structure and superconducting properties of monatomic bromine under high pressure have been studied by first-principles calculations. We have found the following phase transition sequence with increasing pressure: from body-centered orthorhombic (bco, phase II) to body-centered tetragonal structure (bct, phase III) at 126 GPa, then to face-centered cubic structure (fcc, phase IV) at 157 GPa, which is stable at least up to 300 GPa. The calculated superconducting critical temperature T(c) = 1.46 K at 100 GPa is consistent with the experimental value of 1.5 K. In addition, our results of T(c) decrease with increasing pressure in all the monatomic phases of bromine, similar to monatomic iodine. Further calculations show that the decrease of λ with pressure in phase IV is mainly attributed to the weakening of the 'soft' vibrational mode caused by pressure.

  9. TECHNIQUES FOR THE STUDY OF THE STRUCTURAL PROPERTIES.

    Energy Technology Data Exchange (ETDEWEB)

    FERNANDEZ-GARCIA, M.; RODRIGUEZ, J.A.; MARTINEZ-ARIAS, A.; HANSON, J.C.

    2006-06-30

    The evolution of our understanding of the behavior of oxide nanostructures depends heavily on the structural information obtained from a wide range of physical methods traditionally used in solid state physics, surface science and inorganic chemistry. In this chapter, we describe several techniques that are useful for the characterization of the structural properties of oxide nanostructures: X-ray diffraction (XRD) and scattering, X-ray absorption fine structure (XAFS), Raman spectroscopy, transmission electron microscopy (TEM), scanning tunneling microscopy (STM) and atomic force microscopy (AFM). The ultimate goal is to obtain information about the spatial arrangement of atoms in the nanostructures with precise interatomic distances and bond angles. This may not be possible for complex systems and one may get only partial information about the local geometry or morphology.

  10. On the Existence, Uniqueness, and Basis Properties of Radial Eigenfunctions of a Semilinear Second-Order Elliptic Equation in a Ball

    OpenAIRE

    Peter Zhidkov

    2009-01-01

    We consider the following eigenvalue problem: − Δ + ( ) = , = ( ) , ∈ = { ∈ ℝ 3 ∶ | | 0 , | | | = 1 = 0 , where is an arbitrary fixed parameter and is an odd smooth function. First, we prove that for each integer ≥ 0 there exists a radially symmetric eigenfunction which possesses precisely zeros being regarded as a function of = | | ∈ [ 0 , 1 ) . For > 0 sufficiently small, such an eigenfunction is unique for each . Then, w...

  11. Structural and electrical properties of atomic layer deposited Al-doped ZnO films

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Do-Joong; Kim, Hyun-Mi; Kwon, Jang-Yeon; Choi, Hyoji [Department of Materials Science and Engineering, Seoul National University, 599 Gwanak-ro, Gwanak-gu, Seoul 151-742 (Korea, Republic of); Kim, Soo-Hyun [School of Materials Science and Engineering, Yeungnam University, Gyeongsan-si, Gyeongsangbuk-do 712-749 (Korea, Republic of); Kim, Ki-Bum [Department of Materials Science and Engineering, Seoul National University, 599 Gwanak-ro, Gwanak-gu, Seoul 151-742 (Korea, Republic of); WCU Hybrid Materials Program, Department of Materials Science and Engineering, Seoul National University, 599 Gwanak-ro, Gwanak-gu, Seoul 151-742 (Korea, Republic of)

    2011-02-08

    Structural and electrical properties of Al-doped ZnO (AZO) films deposited by atomic layer deposition (ALD) are investigated to study the extrinsic doping mechanism of a transparent conducting oxide. ALD-AZO films exhibit a unique layer-by-layer structure consisting of a ZnO matrix and Al{sub 2}O{sub 3} dopant layers, as determined by transmission electron microscopy analysis. In these layered AZO films, a single Al{sub 2}O{sub 3} dopant layer deposited during one ALD cycle could provide {approx}4.5 x 10{sup 13} cm{sup -2} free electrons to the ZnO. The effective field model for doping is suggested to explain the decrease in the carrier concentration of ALD-AZO films when the interval between the Al{sub 2}O{sub 3} layers is reduced to less than {approx}2.6 nm (>3.4 at% Al). By correlating the electrical and structural properties, an extrinsic doping mechanism of ALD-AZO films is proposed in which the incorporated Al atoms take oxygen from the ZnO matrix and form doubly charged donors, such as oxygen vacancies or zinc interstitials. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Structural, magnetic and luminescent properties of lanthanide complexes with N-salicylideneglycine.

    Science.gov (United States)

    Vančo, Ján; Trávníček, Zdeněk; Kozák, Ondřej; Boča, Roman

    2015-04-28

    A series of anionic heavy lanthanide complexes, involving the N-salicylideneglycinato(2-) Schiff base ligand (salgly) and having the general formula K[Ln(salgly)₂(H₂O)₂]∙H₂O (1-6), where Ln stands for Gd, Tb, Dy, Ho, Er and Tm, was prepared using the one-pot template synthesis. The complexes were thoroughly characterized by elemental and Thermogravimetric/Differential Thermal Analyses (TG/DTA), Fourier Transform Infrared Spectroscopy (FT-IR), and photoluminescence spectroscopies, electrospray-ionization mass spectrometry, and their magnetic properties were studied by temperature-dependent dc magnetic measurements using the superconducting quantum interference device (SQUID). The X-ray structure of the terbium(III) complex (2), representing the unique structure between the lanthanide complexes of N-salicylideneamino acids, was determined. The results of spectral and structural studies revealed the isostructural nature of the prepared complexes, in which the lanthanide ion is octacoordinated by two O,N,O-donor salgly ligands and two aqua ligands. The analysis of magnetic data confirmed that the complexes behave as paramagnets obeying the Curie law. The results of photoluminescence spectral studies of the complexes showed the different origin in their luminescent properties between the solid state and solution. An antenna effect of the Schiff base ligand was observed in a powder form of the complex only, while it acts as a fluorophore in a solution.

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

    Energy Technology Data Exchange (ETDEWEB)

    Hermansen, Christian; Smedskjaer, Morten M. [Section of Chemistry, Aalborg University, Fredrik Bajers Vej 7H, Aalborg 9220 (Denmark); Guo, Xiaoju; Youngman, Randall E.; Mauro, John C. [Science and Technology Division, Corning Incorporated, Corning, New York 14831 (United States); Yue, Yuanzheng, E-mail: yy@bio.aau.dk [Section of Chemistry, Aalborg University, Fredrik Bajers Vej 7H, Aalborg 9220 (Denmark); State Key Laboratory of Silicate Materials for Architecture, Wuhan University of Technology, Wuhan 430070 (China)

    2015-08-14

    In this work, we investigate the correlations among structure, topology, and properties in a series of sodium phosphosilicate glasses with [SiO{sub 2}]/[SiO{sub 2} + P{sub 2}O{sub 5}] ranging from 0 to 1. The network structure is characterized by {sup 29}Si and {sup 31}P magic-angle spinning nuclear magnetic resonance and Raman spectroscopy. The results show the formation of six-fold coordinated silicon species in phosphorous-rich glasses. Based on the structural data, we propose a formation mechanism of the six-fold coordinated silicon, which is used to develop a quantitative structural model for predicting the speciation of the network forming units as a function of chemical composition. The structural model is then used to establish a temperature-dependent constraint description of phosphosilicate glass topology that enables prediction of glass transition temperature, liquid fragility, and indentation hardness. The topological constraint model provides insight into structural origin of the mixed network former effect in phosphosilicate glasses.

  14. Structure and property correlations in FeS

    Science.gov (United States)

    Kuhn, S. J.; Kidder, M. K.; Parker, D. S.; dela Cruz, C.; McGuire, M. A.; Chance, W. M.; Li, Li; Debeer-Schmitt, L.; Ermentrout, J.; Littrell, K. C.; Eskildsen, M. R.; Sefat, A. S.

    2017-03-01

    For iron-sulfide (FeS), we investigate the correlation between the structural details, including its dimensionality and composition, with its magnetic and superconducting properties. We compare, theoretically and experimentally, the two-dimensional (2D) layered tetragonal ("t-FeS") phase with the 3D hexagonal ("h-FeS") phase. X-ray diffraction reveals iron-deficient chemical compositions of t-Fe0.93(1)S and h-Fe0.84(1)S that show no low-temperature structural transitions. First-principles calculations reveal a high sensitivity of the 2D structure to the electronic and magnetic properties, predicting marginal antiferromagnetic instability for our compound (sulfur height of zS = 0.252) with an ordering energy of about 11 meV/Fe, while the 3D phase is magnetically stable. Experimentally, h-Fe0.84S orders magnetically well above room temperature, while t-Fe0.93S shows coexistence of antiferromagnetism at TN = 116 and filamentary superconductivity below Tc = 4 K. Low temperature neutron diffraction data reveals antiferromagnetic commensurate ordering with wave vector km = (0.25,0.25,0) and 0.46(2) μB/Fe. Additionally, neutron scattering measurements were used to find the particle size and iron vacancy arrangement of t-FeS and h-FeS. The structure of iron sulfide has a delicate relationship with the superconducting transition; while our sample with a = 3.6772(7) Å is a filamentary superconductor coexisting with an antiferromagnetic phase, previously reported samples with a > 3.68 Å are bulk superconductors with no magnetism, and those with a ≈ 3.674 Å show magnetic properties.

  15. Modelling structure and properties of amorphous silicon boron nitride ceramics

    Directory of Open Access Journals (Sweden)

    Johann Christian Schön

    2011-06-01

    Full Text Available Silicon boron nitride is the parent compound of a new class of high-temperature stable amorphous ceramics constituted of silicon, boron, nitrogen, and carbon, featuring a set of properties that is without precedent, and represents a prototypical random network based on chemical bonds of predominantly covalent character. In contrast to many other amorphous materials of technological interest, a-Si3B3N7 is not produced via glass formation, i.e. by quenching from a melt, the reason being that the binary components, BN and Si3N4, melt incongruently under standard conditions. Neither has it been possible to employ sintering of μm-size powders consisting of binary nitrides BN and Si3N4. Instead, one employs the so-called sol-gel route starting from single component precursors such as TADB ((SiCl3NH(BCl2. In order to determine the atomic structure of this material, it has proven necessary to simulate the actual synthesis route.Many of the exciting properties of these ceramics are closely connected to the details of their amorphous structure. To clarify this structure, it is necessary to employ not only experimental probes on many length scales (X-ray, neutron- and electron scattering; complex NMR experiments; IR- and Raman scattering, but also theoretical approaches. These address the actual synthesis route to a-Si3B3N7, the structural properties, the elastic and vibrational properties, aging and coarsening behaviour, thermal conductivity and the metastable phase diagram both for a-Si3B3N7 and possible silicon boron nitride phases with compositions different from Si3N4: BN = 1 : 3. Here, we present a short comprehensive overview over the insights gained using molecular dynamics and Monte Carlo simulations to explore the energy landscape of a-Si3B3N7, model the actual synthesis route and compute static and transport properties of a-Si3BN7.

  16. Structure-property relationship of quinuclidinium surfactants--Towards multifunctional biologically active molecules.

    Science.gov (United States)

    Skočibušić, Mirjana; Odžak, Renata; Štefanić, Zoran; Križić, Ivana; Krišto, Lucija; Jović, Ozren; Hrenar, Tomica; Primožič, Ines; Jurašin, Darija

    2016-04-01

    Motivated by diverse biological and pharmacological activity of quinuclidine and oxime compounds we have synthesized and characterized novel class of surfactants, 3-hydroxyimino quinuclidinium bromides with different alkyl chains lengths (CnQNOH; n=12, 14 and 16). The incorporation of non conventional hydroxyimino quinuclidinium headgroup and variation in alkyl chain length affects hydrophilic-hydrophobic balance of surfactant molecule and thereby physicochemical properties important for its application. Therefore, newly synthesized surfactants were characterized by the combination of different experimental techniques: X-ray analysis, potentiometry, electrical conductivity, surface tension and dynamic light scattering measurements, as well as antimicrobial susceptibility tests. Comprehensive investigation of CnQNOH surfactants enabled insight into structure-property relationship i.e., way in which the arrangement of surfactant molecules in the crystal phase correlates with their solution behavior and biologically activity. The synthesized CnQNOH surfactants exhibited high adsorption efficiency and relatively low critical micelle concentrations. In addition, all investigated compounds showed very potent and promising activity against Gram-positive and clinically relevant Gram-negative bacterial strains compared to conventional antimicrobial agents: tetracycline and gentamicin. The overall results indicate that bicyclic headgroup with oxime moiety, which affects both hydrophilicity and hydrophobicity of CnQNOH molecule in addition to enabling hydrogen bonding, has dominant effect on crystal packing and physicochemical properties. The unique structural features of cationic surfactants with hydroxyimino quinuclidine headgroup along with diverse biological activity have made them promising structures in novel drug discovery. Obtained fundamental understanding how combination of different functionalities in a single surfactant molecule affects its physicochemical

  17. Nanometer-scale structural, tribological, and optical properties of ultrathin poly(diacetylene) films

    Energy Technology Data Exchange (ETDEWEB)

    CARPICK,ROBERT W.; SASAKI,DARRYL Y.; BURNS,ALAN R.

    2000-04-17

    The ability to create organized ultrathin films using organic molecules provides systems whose chemical, mechanical, and optical properties can be controlled for specific applications. In particular, polymerization of oriented mono- and multi-layer films containing the diacetylene group has produced a variety of robust, highly oriented, and environmentally responsive films with unique chromatic properties. These two-dimensional poly(diacetylene) (PDA) films, where the conjugation runs parallel to the film surface, have previously been prepared in a variety of forms. Of particular interest is the optical absorption of PDA due to its {pi}-conjugated backbone. A wide variety of PDA materials, including bulk crystals, thin films, and solutions, exhibit a chromatic transition involving a significant shift in absorption from low to high energy bands of the visible spectrum, thus the PDA appears to transform from a blue to a red color. In addition, the red form is highly fluorescent, while the blue form is not. This transition can be brought about by heat binding of specific biological targets and applied stress (mechanochromism), among others. In this paper, the authors discuss the Langmuir deposition of ultrathin PDA films and the subsequent measurement of their structural, optical, and mechanical properties at the nanometer scale. By altering the head group functionality, the authors can choose between mono- and tri-layer PDA film structures. Measurements with the atomic force microscope (AFM) reveal strongly anisotropic friction properties that are correlated with the orientation of the conjugated polymer backbone orientation. Furthermore, the authors can use the AFM tip or a near field scanning optical microscope (NSOM) tip to locally convert the PDA from the blue form to the red form via applied stress. This represents the first time that mechanochromism has been observed at the nanometer scale. Dramatic structural changes are associated with this mechanochromic

  18. Systematic structure-function analysis of androgen receptor Leu 701 mutants explains the properties of the prostate cancer mutant L701H

    NARCIS (Netherlands)

    D.J. van de Wijngaart (Dennis); M. Molier; S.J. Lusher (Scott); R. Hersmus (Remko); G.W. Jenster (Guido); J. Trapman (Hans); H.J. Dubbink (Erik Jan)

    2010-01-01

    textabstractOne mechanism of prostate tumors for escape from androgen ablation therapies is mutation of the androgen receptor (AR). Weinvestigated the unique properties of theARL701H mutant, which is strongly stimulated by cortisol, by a systematic structure-function analysis. Most amino acid substi

  19. Properties, structure and machnining capabilities sintered corundum abrasives

    Directory of Open Access Journals (Sweden)

    Cz.J. Niżankowski

    2010-07-01

    Full Text Available The diversity of sintered corundum abrasives used in both bonded and in the embankment of abrasive tools currently poses substantialproblems for their choice of technology to specific tasks. Therefore performed a comparative study of ownership structures and capacitiesof elected representatives machnining sintered corundum abrasives of different generations, and this is normal sintered alumina,submicrocrystalline alumina sintered and nanocrystalline alumina sintered. Were studied some properties of a set of abrasive particles,physicochemical properties and structural and mechanical and technological properties. The studies used the method of microscopicmeasurement to determine the shape of abrasive particles, the pycnometer to determine the density of abrasive, a spectrometer todetermine the chemical composition of the magnetic analyzer for determining the magnetic fraction, scanning electron microscope toanalysis of abrasive grains and a special position to designate the machining capacity abrasive grains. The results showed a significantincrease in machining capacity sintered corundum abrasives with increasing degree of fragmentation of the crystallites sintered corundum abrasives and distinctive bands in the emerging microchip. The originality of the development provides a comparative summary ofproperties of sintered corundum abrasives of different generations and functions obtained by the author making the change in value indexof machininhcapacity grit from cutting speeds for different generations of sintered corundum.

  20. Thermodynamic and structural properties of Bi-based liquid alloys

    Science.gov (United States)

    Yadav, S. K.; Jha, L. N.; Adhikari, D.

    2015-10-01

    Thermodynamic and microscopic structural properties of two Bi-based liquid alloys, such as In-Bi at 900 K and Tl-Bi at 750 K have been studied employing the regular associated solution model. We have estimated the mole fractions of the complexes and the free monomers assuming the existence of complexes In2 Bi in In-Bi melt and TlBi in Tl-Bi melt. The thermodynamic properties have been studied by computing the Gibbs free energy of mixing, enthalpy of mixing, entropy of mixing and activities of the monomers. The compositional contributions of the heat associated with the formation of complexes and the heat of mixing of the monomers to the net enthalpy change has also been studied. The structural properties of the liquid alloys have been studied by computing concentration fluctuation in the long-wavelength limit, chemical short-range order parameter and the ratio of mutual to intrinsic diffusion coefficients. For both of the alloy systems, the theoretical as well as the experimental values of SCC (0) are found to be lower than the corresponding ideal values over the whole composition range, indicating the hetero-coordinating nature of Bi-In and Bi-Tl alloy melts. All the interaction energy parameters are found to be negative and temperature dependent, and both the alloy systems are found to be weakly interacting.

  1. Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

    KAUST Repository

    baqais, amal

    2017-09-18

    Single-phase bismuth silver oxysulfide, BiAgOS, was prepared by a hydrothermal method. Its structural, morphological and optoelectronic properties were investigated and compared with bismuth copper oxysulfide (BiCuOS). Rietveld refinement of the powder X-ray diffraction (XRD) measurements revealed that the BiAgOS and BiCuOS crystals have the same structure as ZrSiCuAs: the tetragonal space group P4/nmm. X-ray photoelectron spectroscopy (XPS) analyses confirmed that the BiAgOS has a high purity, in contrast with BiCuOS, which tends to have Cu vacancies. The Ag has a monovalent oxidation state, whereas Cu is present in the oxidation states of +1 and +2 in the BiCuOS system. Combined with experimental measurements, density functional theory calculations employing the range-separated hybrid HSE06 exchange-correlation functional with spin-orbit coupling quantitatively elucidated photophysical properties such as ab-sorption coefficients, effective masses and dielectric constants. BiCuOS and BiAgOS were found to have indirect bandgaps of 1.1 and 1.5 eV, respectively. Both possess high dielectric constants and low electron and hole effective masses. Therefore, these materials are expected to have high exciton dissociation capabilities and excellent carrier diffusion properties. This study reveals that BiAgOS is a promising candidate for photoconversion applications.

  2. Composition, structure and mechanical properties of several natural cellular materials

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The stem piths of sunflower, kaoliang and corn are natural cellular materials. In this paper, the contents of the compositions of these piths are determined and their cell shapes and structures are examined through scanning electron microscope (SEM) and optical microscope. Further research is conducted in the effects of the compositions and structures of the piths on the mechanical properties after testing the partial mechanical properties. The results show that the total cellulose, hemicelluloses and lignin content of each sample approaches 75% of the dry mass of its primary cell walls. With the fall of R value, a parameter relative to the contents of the main compositions, the flexibilities of the cellular piths descend while their stresses and rigidities increase. The basic cell shape making up the sunflower pith is approximately a tetrakaidehedron. The stem piths of kaoliang and corn are made up of cells close to hexangular prisms and a few tubular ones which can observably reinforce their mechanical properties in the axial directions.

  3. Structural and wetting properties of fuel cell components

    Science.gov (United States)

    Volfkovich, Yu. M.; Sosenkin, V. E.; Bagotsky, V. S.

    The operation of proton exchange membrane (PEMFC) and direct methanol fuel cells (DMFC) is connected with the flow of different gaseous and liquid components in the cell's membrane-electrode assembly (MEA). The structural and wetting properties of different components of the MEA influence the rate and direction of these flows and hence the fuel cell's efficiency. For a better understanding of the mechanism of all processes influencing the fuel cell efficiency, for a mathematical modelling of these processes, and for a possibility of their optimization, a detailed knowledge of the geometrical structure and wetting properties of all MEA components is necessary. This review describes the results of such investigations performed mainly by using the method of standard contact porosimetry (MSCP). This method gives the possibility to receive information on multicomponent porous and powdered materials hitherto not accessible, viz. their wetting and swelling properties, pore corrugation, and also isotherms of capillary pressure and bond energy. Measurements of MEA components by this method can be performed under exactly the same conditions (temperature, compression degree, contact with water, etc.) as those existing in real fuel cells.

  4. Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding.

    Science.gov (United States)

    Nagpal, Suhani; Tiwari, Satyam; Mapa, Koyeli; Thukral, Lipi

    2015-01-01

    Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD), 1-anilinonaphthalene-8-sulfonic acid (ANS) binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS). Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central "hubs". Overall, our results implicate that genomic variations (or mutations) in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates.

  5. Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding.

    Directory of Open Access Journals (Sweden)

    Suhani Nagpal

    Full Text Available Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD, 1-anilinonaphthalene-8-sulfonic acid (ANS binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS. Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central "hubs". Overall, our results implicate that genomic variations (or mutations in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates.

  6. Structure-mechanics property relationship of waste derived biochars.

    Science.gov (United States)

    Das, Oisik; Sarmah, Ajit K; Bhattacharyya, Debes

    2015-12-15

    The widespread applications of biochar in agriculture and environmental remediation made the scientific community ignore its mechanical properties. Hence, to examine the scope of biochar's structural applications, its mechanical properties have been investigated in this paper through nanoindentation technique. Seven waste derived biochars, made under different pyrolysis conditions and from diverse feedstocks, were studied via nanoindentation, infrared spectroscopy, X-ray crystallography, thermogravimetry, and electron microscopy. Following this, an attempt was made to correlate the biochars' hardness/modulus with reaction conditions and their chemical properties. The pine wood biochar made at 900°C and 60min residence time was found to have the highest hardness and elastic modulus of 4.29 and 25.01GPa, respectively. It was shown that a combination of higher heat treatment (≥500°C) temperature and longer residence time (~60min) increases the values of hardness and modulus. It was further realized that pyrolysis temperature was a more dominant factor than residence time in determining the final mechanical properties of biochar particles. The degree of aromaticity and crystallinity of the biochar were also correlated with higher values of hardness and modulus.

  7. Optical properties of one-dimensional disordered multilayer photonic structures

    Science.gov (United States)

    Scotognella, Francesco; Chiasera, Alessandro; Criante, Luigino; Varas, Stefano; Kriegel, Ilka; Bellingeri, Michele; Righini, Giancarlo C.; Ramponi, Roberta; Ferrari, Maurizio

    2014-03-01

    The investigation of the differences between ordered and disordered materials (in the hundreds of nanometer lengthscale) is a crucial topic for a better understanding of light transport in photonic media. Here we study the light transmission properties of 1D photonic structures in which disorder is introduced in two different ways. In the first study, we have grouped the high refractive index layers in layer clusters, randomly distributed among layers of low refractive index. We have controlled the maximum size of such clusters and the ratio of the high-low refractive index layers (here called dilution). We studied the total transmission of the disordered structure within the photonic band gap of the ordered structure as a function of the maximum cluster size, and we have observed a valley in trend of the total transmission for a specific maximum cluster size. This value increases with increasing dilution. Furthermore, within one dilution we observe oscillations of the total transmission with increasing cluster size. In the second study, we have realized photonic structures with a random variation of the layer thickness. The structures were fabricated by radio-frequency (RF) sputtering technique. The transmission spectrum of the disordered structure was simulated by taking into account the refractive index dispersion of the materials, resulting in a good agreement between the experimental data and the simulations. We found that the transmission of the photonic structure in the range 300- 1200 nm is lower with respect the corresponding periodic photonic crystal. The studied disordered 1D photonic structures are very interesting for the modelization and realization of broad band filters and light harvesting devices.

  8. Crystal structures and dynamical properties of dense CO2.

    Science.gov (United States)

    Yong, Xue; Liu, Hanyu; Wu, Min; Yao, Yansun; Tse, John S; Dias, Ranga; Yoo, Choong-Shik

    2016-10-04

    Structural polymorphism in dense carbon dioxide (CO2) has attracted significant attention in high-pressure physics and chemistry for the past two decades. Here, we have performed high-pressure experiments and first-principles theoretical calculations to investigate the stability, structure, and dynamical properties of dense CO2 We found evidence that CO2-V with the 4-coordinated extended structure can be quenched to ambient pressure below 200 K-the melting temperature of CO2-I. CO2-V is a fully coordinated structure formed from a molecular solid at high pressure and recovered at ambient pressure. Apart from confirming the metastability of CO2-V (I-42d) at ambient pressure at low temperature, results of ab initio molecular dynamics and metadynamics (MD) simulations provided insights into the transformation processes and structural relationship from the molecular to the extended phases. In addition, the simulation also predicted a phase V'(Pna21) in the stability region of CO2-V with a diffraction pattern similar to that previously assigned to the CO2-V (P212121) structure. Both CO2-V and -V' are predicted to be recoverable and hard with a Vicker hardness of ∼20 GPa. Significantly, MD simulations found that the CO2 in phase IV exhibits large-amplitude bending motions at finite temperatures and high pressures. This finding helps to explain the discrepancy between earlier predicted static structures and experiments. MD simulations clearly indicate temperature effects are critical to understanding the high-pressure behaviors of dense CO2 structures-highlighting the significance of chemical kinetics associated with the transformations.

  9. Oxide Thermoelectric Materials: A Structure-Property Relationship

    Science.gov (United States)

    Nag, Abanti; Shubha, V.

    2014-04-01

    Recent demand for thermoelectric materials for power harvesting from automobile and industrial waste heat requires oxide materials because of their potential advantages over intermetallic alloys in terms of chemical and thermal stability at high temperatures. Achievement of thermoelectric figure of merit equivalent to unity ( ZT ≈ 1) for transition-metal oxides necessitates a second look at the fundamental theory on the basis of the structure-property relationship giving rise to electron correlation accompanied by spin fluctuation. Promising transition-metal oxides based on wide-bandgap semiconductors, perovskite and layered oxides have been studied as potential candidate n- and p-type materials. This paper reviews the correlation between the crystal structure and thermoelectric properties of transition-metal oxides. The crystal-site-dependent electronic configuration and spin degeneracy to control the thermopower and electron-phonon interaction leading to polaron hopping to control electrical conductivity is discussed. Crystal structure tailoring leading to phonon scattering at interfaces and nanograin domains to achieve low thermal conductivity is also highlighted.

  10. High intensity ultrasound modified ovalbumin: Structure, interface and gelation properties.

    Science.gov (United States)

    Xiong, Wenfei; Wang, Yuntao; Zhang, Chunlan; Wan, Jiawei; Shah, Bakht Ramin; Pei, Yaqiong; Zhou, Bin; Li, Jin; Li, Bin

    2016-07-01

    Influence of high intensity ultrasound (HIUS) on the structure and properties of ovalbumin (OVA) were investigated. It was found that the subunits and secondary structure of OVA did not change significantly with HIUS treatment from the electrophoretic patterns and circular dichroism (CD) spectrum. The amount of free sulfhydryl groups increased and intrinsic fluorescence spectra analysis indicated changes in the tertiary structure and partial unfold of OVA after sonication increased. Compared with the untreated OVA, HIUS treatment increased the emulsifying activity and foaming ability, and decreased interface tension (oil-water and air-water interface), which due to the increased surface hydrophobicity and decreased the surface net charge in OVA, while the emulsifying and foaming stability had no remarkable differences. The increased particle size may be attributed to formation of protein aggregates. Moreover, the gelation temperatures of HIUS-treated samples were higher than the untreated OVA according to the temperature sweep model rheology, and this effect was consistent with the increased in surface hydrophobicity for ultrasound treated OVA. These changes in functional properties of OVA would promote its application in food industry. Copyright © 2016 Elsevier B.V. All rights reserved.

  11. Structure-property relations in amorphous carbon for photovoltaics

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-07-28

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

  12. Structural properties of rutherfordium: An ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Gyanchandani, Jyoti [Material Science Division, Bhabha Atomic Research Center, Mumbai 400085 (India); Sikka, S.K., E-mail: sksikka@barc.gov.in [Bhabha Atomic Research Center, Mumbai 400085 (India)

    2012-01-09

    The structural and electronic properties of rutherfordium, the latest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin–orbit coupling and compared with its 5d homologue Hf. It is found that Rf will crystallize in the hexagonal close packed structure as in Hf. However, under pressure, it will have different sequence of phase transitions than Hf: hcp→bcc instead of hcp→ω→bcc. An explanation is offered for this difference in terms of the competition between the band structure and the Ewald energy contributions. -- Highlights: ► The solid properties of the new element Rf have been found for the first time. ► The density functional theory is used including spin–orbit interactions. ► The atomic volume of Rf is found to be expanded compared to its homologue Hf. ► It is shown that Rf will have different phase transformations than Hf under pressure. ► The absence of the omega phase in Rf and its presence in Hf is explained.

  13. Microphase separated structure and surface properties of fluorinated polyurethane resin

    Energy Technology Data Exchange (ETDEWEB)

    Sudaryanto; Nishino, T.; Hori, Y.; Nakamae, K. [Dept. Chem. Sci. and Eng., Faculty of Engineering, Kobe University, Kobe (Japan)

    2000-10-01

    The effect of fluorination on microphase separation and surface properties of segmented polyurethane (PU) resin were investigated. A series of fluorinated polyurethane resin (FPU) was synthesized by reacting a fluorinated diol with aromatic diisocyanate. The microphase separated structure of FPU was studied by thermal analysis, and small angle X-ray scattering (SAXS) as well as wide angle X-ray diffraction (WAXD). The surface structure and properties were characterized by X-ray photoelectron spectroscopy (XPS) and dynamic contact angle measurement. The incorporation of fluorine into hard segment brings the FPU to have a higher hard domain cohesion and increase the phase separation, however localization of fluorine on the surface could not be observed. On the other hands, localization of fluorine on the surface could be achieved for soft segment fluorinated PU without any significant change in microphase separated structure. The result from this study give an important basic information for designing PU coating material with a low surface energy and strong adhesion as well as for development of release film on pressure sensitive adhesive tape. (author)

  14. Structure and Property Changes in Self-Assembled Lubricin Layers Induced by Calcium Ion Interactions.

    Science.gov (United States)

    Greene, George W; Thapa, Rajiv; Holt, Stephen A; Wang, Xiaoen; Garvey, Christopher J; Tabor, Rico F

    2017-03-14

    Lubricin (LUB) is a "mucin-like" glycoprotein found in synovial fluids and coating the cartilage surfaces of articular joints, which is now generally accepted as one of the body's primary boundary lubricants and antiadhesive agents. LUB's superior lubrication and antiadhesion are believed to derive from its unique interfacial properties by which LUB molecules adhere to surfaces (and biomolecules, such as hyaluronic acid and collagen) through discrete interactions localized to its two terminal end domains. These regionally specific interactions lead to self-assembly behavior and the formation of a well-ordered "telechelic" polymer brush structure on most substrates. Despite its importance to biological lubrication, detailed knowledge on the LUB's self-assembled brush structure is insufficient and derived mostly from indirect and circumstantial evidence. Neutron reflectometry (NR) was used to directly probe the self-assembled LUB layers, confirming the polymer brush architecture and resolving the degree of hydration and level of surface coverage. While attempting to improve the LUB contrast in the NR measurements, the LUB layers were exposed to a 20 mM solution of CaCl2, which resulted in a significant change in the polymer brush structural parameters consisting of a partial denaturation of the surface-binding end-domain regions, partial dehydration of the internal mucin-domain "loop", and collapse of the outer mucin-domain surface region. A series of atomic force microscopy measurements investigating the LUB layer surface morphology, mechanical properties, and adhesion forces in phosphate-buffered saline and CaCl2 solutions reveal that the structural changes induced by calcium ion interactions also significantly alter key properties, which may have implications to LUB's efficacy as a boundary lubricant and wear protector in the presence of elevated calcium ion concentrations.

  15. Optical and structural properties of Fe-doped SnO2 nanoparticles prepared by co-precipitation method

    Science.gov (United States)

    Kaur, Navneet; Abhinav, Singh, Gurwinder Pal; Singh, Vishal; Kumar, Sacheen; Kumar, Dinesh

    2016-05-01

    Today nanomaterials plays important role in every field, due to their unique mechanical, chemical and electrical properties which are completely different from the bulk materials. With reduction in the size of material its properties are dynamically changed. Semiconductor materials are widely used in electronic devices but in the field of optoelectronic these materials have some limitations. Tin oxide could be the material which could be used in these applications without limitations. Doped Tin Oxide is an oxygen deficient material which could be beneficial for transparent conducting oxide. Iron doped SnO2 prepared by co-precipitation method. Studies on structural properties of undoped and doped SnO2 were done by X-ray diffraction. The XRD results have shown that the size of the nanoparticles decreases with Fe doping down to 53nm. Optical Properties were studied by UV-visible spectroscopy. Band gap was found to decrease with increase in iron content in samples.

  16. Structure-property relationships and biocompatibility of carbohydrate crosslinked polyurethanes.

    Science.gov (United States)

    Solanki, Archana; Mehta, Jayen; Thakore, Sonal

    2014-09-22

    Biocompatible and biodegradable polyurethanes (PUs) based on castor oil and polypropylene glycols (PPGs) were prepared using various carbohydrate crosslinkers: monosaccharide (glucose), disaccharide (sucrose) and polysaccharides (starch and cellulose). The mechanical and thermal properties were investigated and interpreted on the basis of SEM study. The advantage of incorporating various carbohydrates is to have tunable mechanical properties and biodegradability due to variety in their structure. The glass transition temperature and sorption behavior were dominated by the type of polyol than by the type of crosslinker. All the PUs were observed to be biodegradable as well as non-cytotoxic as revealed by MTT assay in normal lung cell line L132. The study supports the suitability of carbohydrates as important components of biocompatible PUs for development of biomedical devices.

  17. Diffusive, Structural, Optical, and Electrical Properties of Defects in Semiconductors

    CERN Multimedia

    Wagner, F E

    2002-01-01

    Electronic properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photoluminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect, that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness", the present approach is to use radioactive isotopes as a tracer. Moreover, the recoil energies involved in $\\beta$ and $\\gamma$-decays can be used to create intrinsic isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. The understanding and the co...

  18. Structural, elastic and thermodynamic properties of Ti2SC

    Indian Academy of Sciences (India)

    Hongzhi Fu; Wenfang Liu; Tao Gao

    2011-12-01

    The structural parameters, elastic constants and thermodynamic properties of Ti2SC were investigated under pressure and temperature by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation. The obtained results are in agreement with the available experimental data. The bulk moduli along the - and -axes, $B_{a}$ and $B_{c}$, almost linearly increase with pressure, and the former is always smaller than the latter. The ratio of $B_{c}/B_{a}$ has a trend of gradual increase as the pressure increases. It is found that the elastic constants, anisotropy and Debye temperature of Ti2SC increase with pressure, while axial compressibility along the - and -axes decreases with pressure. The thermal properties including the equation of state, the Grüneisen parameter , the anisotropies $\\Delta_{p}, \\Delta_{S1}$ and $\\Delta_{S2}$, and the heat capacity are estimated at various pressures and temperatures.

  19. Structural and electronic properties of LaN

    Energy Technology Data Exchange (ETDEWEB)

    Ghezali, Mohamed [Centre Universitaire de Bechar, Departement de Sciences Exactes, BP 417 Rue de Kanadissa, 08000 Bechar (Algeria); Amrani, Bouhalouane [Laboratoire de Traitement de Surface et Sciences des Materiaux, Departement de Physique, Faculte des Sciences, Universite des Sciences et de la Technologie d' Oran (U.S.T.O.), Oran 31000 (Algeria); Cherchab, Youcef [Centre Universitaire de Bechar, Departement de Sciences Exactes, BP 417 Rue de Kanadissa, 08000 Bechar (Algeria); Sekkal, Nadir [Departement de Physique-Chimie, Ecole Normale Superieure de l' Enseignement Technique, BP 1523, El M' Naouer, 31000 Oran (Algeria); Condensed Matter Section, Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste (Italy); Physia-Laboratory, BP 47 (RP), 22000 Sidi Bel Abbes (Algeria)], E-mail: nsekkal@yahoo.fr

    2008-12-20

    Using two different first principle methods, the full potential linear augmented plane waves (FPLAPW) and a version of the full potential linear muffin-tin orbitals method (FPLMTO) which enables an accurate treatment of the interstitial regions, the structural properties of LaN are investigated. It predicts the possibility of an additional local minimum in the wurtzite (B4) phase, approximately like ScN and YN for which a second minimum for the hexagonal A3 phase was found. A competition between the rocksalt (B1) and the wurtzite (B4) as the ground state phase is found depending on whether LDA (local density approximation) or GGA (generalized gradient approximation) is used. The electronic properties are also discussed.

  20. Castable thermoplastic urethane elastomers. II. Structure property correlations

    Energy Technology Data Exchange (ETDEWEB)

    Lagasse, R.R.; Wischmann, K.B.

    1977-01-01

    A liquid casting approach has been used to encapsulate electronic assemblies with specially-developed, soluble urethane elastomers. As a continuation of this work, the present paper correlates macromolecular morphology with both high strain ultimate and low strain dynamic mechanical properties of these thermoplastic elastomers. Although the morphology-property correlations are shown to fit within the general framework of a domain model, the possibility is raised that the liquid casting procedure might give rise to slightly different structural features than the more conventional fabrication methods (e.g., melt processing). It is anticipated that the results of this investigation will help to increase our fundamental understanding of liquid castable elastomers, which have been heretofore neglected to a significant extent.