WorldWideScience

Sample records for high molecular materials

  1. Development of radiation-resisting high molecular-weight materials

    Nakagawa, Tsutomu

    1976-01-01

    The excellent radiation-resisting polyvinyl chloride developed at the opportunity of the research on the relationships between the protection of living body and the polymer-technological protection from radiation is reviewed. The report is divided into four main parts, namely 1) the change in the molecular arrangement of market-available, high molecular-weight materials by gamma-ray irradiation, 2) the protection of high molecular-weight materials from radiation, 3) the relationships between the biological radiation-protective substances and the change to radiation-resisting property of synthesized high molecular-weight substances, and 4) the development of the radiation-resisting high molecular-weight materials as metal-collecting agents. Attention is paid to the polyvinyl chloride having N-methyl-dithio-carbamate radical (PMD), synthesized by the author et. al., that has excellent radiation-resisting property. PMD has some possibility to form thiol- and amino-radicals necessary to protect living things from radiation. It is believed that the protection effects of N-methyl-dithio-carbamate radical are caused by the relatively stable S radical produced by the energy transfer. PMD film is suitable for the irradiation of foods, because it hardly changes the permeability of oxygen and carbon dioxide. PMD produces mercaptide or chelate. A new metal-collecting agent (PSDC) having reactivity with the metallic ions with radiation-resisting property was developed, which is derived from polyvinyl chloride and sodium N-methyl-N-carboxy-methyl-dithio-carbamate. (Iwakiri, K.)

  2. The use of FTA cards for preserving unfixed cytological material for high-throughput molecular analysis.

    Saieg, Mauro Ajaj; Geddie, William R; Boerner, Scott L; Liu, Ni; Tsao, Ming; Zhang, Tong; Kamel-Reid, Suzanne; da Cunha Santos, Gilda

    2012-06-25

    Novel high-throughput molecular technologies have made the collection and storage of cells and small tissue specimens a critical issue. The FTA card provides an alternative to cryopreservation for biobanking fresh unfixed cells. The current study compared the quality and integrity of the DNA obtained from 2 types of FTA cards (Classic and Elute) using 2 different extraction protocols ("Classic" and "Elute") and assessed the feasibility of performing multiplex mutational screening using fine-needle aspiration (FNA) biopsy samples. Residual material from 42 FNA biopsies was collected in the cards (21 Classic and 21 Elute cards). DNA was extracted using the Classic protocol for Classic cards and both protocols for Elute cards. Polymerase chain reaction for p53 (1.5 kilobase) and CARD11 (500 base pair) was performed to assess DNA integrity. Successful p53 amplification was achieved in 95.2% of the samples from the Classic cards and in 80.9% of the samples from the Elute cards using the Classic protocol and 28.5% using the Elute protocol (P = .001). All samples (both cards) could be amplified for CARD11. There was no significant difference in the DNA concentration or 260/280 purity ratio when the 2 types of cards were compared. Five samples were also successfully analyzed by multiplex MassARRAY spectrometry, with a mutation in KRAS found in 1 case. High molecular weight DNA was extracted from the cards in sufficient amounts and quality to perform high-throughput multiplex mutation assays. The results of the current study also suggest that FTA Classic cards preserve better DNA integrity for molecular applications compared with the FTA Elute cards. Copyright © 2012 American Cancer Society.

  3. Photocatalytic water splitting: Materials design and high-throughput screening of molecular compositions

    Khnayzer, Rony S.

    Due to the expected increases on energy demand in the near future, the development of new catalytic molecular compositions and materials capable of directly converting water, with the aid of solar photons, into hydrogen becomes obviated. Hydrogen is a combustible fuel and precious high-energy feedstock chemical. However, for the water-splitting reaction to proceed efficiently and economically enough for large-scale application, efficient light-absorbing sensitizers and water splitting catalysts are required. To study the kinetics of the water reduction reaction, we have used titania (TiO2) nanoparticles as a robust scaffold to photochemically grow platinum (Pt) nanoparticles from a unique surface-anchored molecular precursor Pt(dcbpy)Cl2 [dcbpy = 4,4'-dicarboxylic acid-2,2'-bipyridine]. The hybrid Pt/TiO 2 nanomaterials obtained were shown to be a superior water reduction catalyst (WRC) in aqueous suspensions when compared with the benchmark platinized TiO2. In addition, cobalt phosphate (CoPi) water oxidation catalyst (WOC) was photochemically assembled on the surface of TiO2, and its structure and mechanism of activity showed resemblance to the established electrochemically grown CoPi material. Both WRC and WOC described above possessed near unity Faradaic efficiency for hydrogen and oxygen production respectively, and were fully characterized by electron microscopy, x-ray absorption spectroscopy, electrochemistry and photochemistry. While there are established materials and molecules that are able to drive water splitting catalysis, some of these efficient semiconductors, including titanium dioxide (TiO2) and tungsten trioxide (WO3), are only able to absorb high-energy (ultraviolet or blue) photons. This high-energy light represents merely a fraction of the solar spectrum that strikes the earth and the energy content of those remaining photons is simply wasted. A strategy to mitigate this problem has been developed over the years in our laboratory. Briefly

  4. High-energy, stable and recycled molecular solar thermal storage materials using AZO/graphene hybrids by optimizing hydrogen bonds.

    Luo, Wen; Feng, Yiyu; Qin, Chengqun; Li, Man; Li, Shipei; Cao, Chen; Long, Peng; Liu, Enzuo; Hu, Wenping; Yoshino, Katsumi; Feng, Wei

    2015-10-21

    An important method for establishing a high-energy, stable and recycled molecular solar heat system is by designing and preparing novel photo-isomerizable molecules with a high enthalpy and a long thermal life by controlling molecular interactions. A meta- and ortho-bis-substituted azobenzene chromophore (AZO) is covalently grafted onto reduced graphene oxide (RGO) for solar thermal storage materials. High grafting degree and close-packed molecules enable intermolecular hydrogen bonds (H-bonds) for both trans-(E) and cis-(Z) isomers of AZO on the surface of nanosheets, resulting in a dramatic increase in enthalpy and lifetime. The metastable Z-form of AZO on RGO is thermally stabilized with a half-life of 52 days by steric hindrance and intermolecular H-bonds calculated using density functional theory (DFT). The AZO-RGO fuel shows a high storage capacity of 138 Wh kg(-1) by optimizing intermolecular H-bonds with a good cycling stability for 50 cycles induced by visible light at 520 nm. Our work opens up a new method for making advanced molecular solar thermal storage materials by tuning molecular interactions on a nano-template.

  5. Dynamic High Pressure Study of Chemistry and Physics of Molecular Materials

    Jezowski, Sebastian Ryszard

    Both temperature and pressure control and influence the packing of molecules in crystalline phases. Our molecular simulations indicate that at ambient pressure, the cubic polymorph of tetracyanoethylene, TCNE, is the energetically stable form up to ˜ 160 K. The observed transition from the cubic to the monoclinic polymorph occurs however only at temperatures above ˜ 318 K due to the large transition barrier. The temperature-induced phase transition in TCNE studied with high-resolution IR spectroscopy is explained in terms of the increased vibrational entropy in the crystals of the monoclinic polymorph. Based upon the inverted design of the Merril-Bassett Diamond Anvil Cell, an improved, second generation dynamic Diamond Anvil Cell was developed. Based on the fluorescence of ruby crystals, we were able to demonstrate that the pressure variation range can be further increased at least up to 7 kbar and that the dynamic pressure compression of up to 1400 GPa/s can be achieved. A new class of mechanophoric system, bis-anthracene, BA, and its photoisomer, PI, is shown to respond reversibly to a mild, static pressure induced by a Diamond Anvil Cell as well as to shear deformation based on absorption spectroscopic measurements. The forward reaction occurs upon illumination with light while the back-reaction may be accelerated upon heating or mechanical stress, coupled to a rehybridization on four equivalent carbon atoms. It is an intriguing result as high pressure stabilizes the photodimerized species in related systems. Our molecular volume simulations ruled out significant differences in the volumes between bis-anthracene and its photoisomer. Kinetic absorption measurements at several different pressures reveal a negative volume of activation in the exothermic back-reaction at room temperature. Through a series of temperature-dependent kinetic measurements it is shown that the barrier of activation for the back-reaction is reduced by more than an order of magnitude at

  6. New organic-inorganic hybrid molecular systems and highly organized materials in catalysis

    Kustov, L. M.

    2015-11-01

    Definitions of hybrid materials are suggested, and applications of these materials are considered. Particular attention is focused on the application of hybrid materials in hydrogenation, partial oxidation, plant biomass conversion, and natural gas reforming, primarily on the use of core-shell nanoparticles and decorated metal nanoparticles in these reactions. Application prospects of various hybrid materials, particularly those of metal-organic frameworks, are discussed.

  7. Molecular Materials for Nonaqueous Flow Batteries with a High Coulombic Efficiency and Stable Cycling.

    Milton, Margarita; Cheng, Qian; Yang, Yuan; Nuckolls, Colin; Hernández Sánchez, Raúl; Sisto, Thomas J

    2017-12-13

    This manuscript presents a working redox battery in organic media that possesses remarkable cycling stability. The redox molecules have a solubility over 1 mol electrons/liter, and a cell with 0.4 M electron concentration is demonstrated with steady performance >450 cycles (>74 days). Such a concentration is among the highest values reported in redox flow batteries with organic electrolytes. The average Coulombic efficiency of this cell during cycling is 99.868%. The stability of the cell approaches the level necessary for a long lifetime nonaqueous redox flow battery. For the membrane, we employ a low cost size exclusion cellulose membrane. With this membrane, we couple the preparation of nanoscale macromolecular electrolytes to successfully avoid active material crossover. We show that this cellulose-based membrane can support high voltages in excess of 3 V and extreme temperatures (-20 to 110 °C). These extremes in temperature and voltage are not possible with aqueous systems. Most importantly, the nanoscale macromolecular platforms we present here for our electrolytes can be readily tuned through derivatization to realize the promise of organic redox flow batteries.

  8. Molecular Engineering of dosimetric materials

    Salas, P.; Castano, V.M.; Mendoza, D.; Gonzalez, P.

    1999-01-01

    It was studied the thermoluminescent response to the gamma radiation of a new family of solid materials of zircon-silica. In this study some materials have been prepared by the sol-gel method with different stoichiometric relations, finding that it is possible to control, at least, partially, the thermoluminescent behavior starting from the Molecular Engineering of those materials, since the mixture of both ceramics allows to produce materials with different spatial structures. (Author)

  9. Luminescence studies of molecular materials

    Miller, P.F.

    2000-01-01

    Molecular materials have been widely studied for their potential uses in novel semiconductor devices. They occupy the intellectually interesting area between molecular and bulk descriptions of matter, and as such often have unique and useful characteristics. The design and engineering of these structures is inter-disciplinary in its nature, embracing the fields of physics, electrical engineering and both synthetic and physical chemistry. In this thesis luminescence studies of molecular materials will be presented that probe the nature of the excited states in two promising semiconductor systems. Luminescence techniques provide a powerful and sensitive tool in the investigation of kinetic pathways of radiative and non-radiative emission from these samples. This is particularly appropriate here, as the materials being studied are of potential use in electroluminescent devices. The suitability of photoluminescence techniques comes from both the electroluminescence and photoluminescence sharing the same emitting state. The first class of material studied here is an organic semiconducting polymer, cyano-substituted polyphenylenevinylene (CN-PPV). Conjugated polymers combine semiconducting electronic properties with favourable processing properties and offer the possibility of tuning their optical and electronic properties chemically. The cyanosubstitution increases the electron affinity of the polymer backbone, facilitating electron injection in light-emitting diodes. The polymers are soluble in solvents such as toluene and chloroform due the presence of alkoxy sidegroups. CdSe semiconductor nanocrystals are the other class of material characterised in this work. Semiconductor nanocrystals exhibit interesting size-tunable optical properties due to the confinement of the electronic wave functions. Characterisation of samples produced by different synthetic routes has been carried out to demonstrate the advantages of a novel synthetic method in terms of physical and

  10. FY 1991 Report on the results of the research and development of silicon-based high-molecular-weight materials; 1991 nendo keisokei kobunshi zairyo no kenkyu kaihatsu seika hokokusho

    NONE

    1992-03-01

    The research and development project has been started to establish the basic technologies for molecular designs, synthesis, material production and evaluation of silicon-based high-molecular-weight materials expected to exhibit excellent characteristics, e.g., electro-optical functions, resistance to heat, flame retardance and mechanical properties. The efforts in FY 1991, the first year for the 10-year project, are mainly directed to the surveys on the R and D trends, both domestic and foreign, to clarify the relationship between the structures and functions/properties. The R and D projects followed include the technologies for synthesizing (1) electroconductive silicon-based high-molecular-weight materials, (2) novel silicon-based high-molecular-weight materials capable of drawing circuits, (3) novel, light-emitting silicon-based high-molecular-weight materials and (4) silicon-based opto-electric conversion materials for the electro-optical functional high-molecular-weight materials; and (1) synthesis of high-molecular-weight structural materials of sea island structure, (2) technologies for forming inter-penetrating type structures (IPN), (3) development of composite structural materials of organometallic complex and silicon-based high-molecular-weight material, and (4) development of silicon-based high-molecular-weight materials of ring structure for the high-molecular-weight structural materials. (NEDO)

  11. Dependence of mechanical characteristics from composition and structure and optimization of mechanical fracture energy of polymer composite material based on high-molecular rubbers

    E. Nurullaev

    2017-07-01

    Full Text Available By means of numerical experiment the authors investigate dependence of conventional rupturing stress and mechanical fracture energy at uniaxial tension from fractional composition of dispersed filler, plasticizer volume fraction in polymer binder, effective density of transverse bonds, applied to development of covering for different purposes and with advanced service life in temperature range from 223 to 323 K. They compare mechanical characteristics of polymer composite materials (PCMs based on high- and low-molecular rubbers. It was shown that rupturing stress of high-molecular rubber-based PCM is of a higher magnitude than the stress of low-molecular rubber-based one at almost invariable rupturing deformation. Numerical simulation by variation of composition parameters and molecular structure enables evaluation of its maximum fracture energy which is 1000 times higher than mechanical fracture energy of similar composites based on low-molecular rubbers.

  12. The fate of injectant coal in blast furnaces: The origin of extractable materials of high molecular mass in blast furnace carryover dusts

    Dong, S.N.; Wu, L.; Paterson, N.; Herod, A.A.; Dugwell, D.R.; Kandiyoti, R. [University of London Imperial College of Science & Technology, London (United Kingdom). Dept. of Chemical Engineering

    2005-07-01

    The aim of the work was to investigate the fate of injectant coal in blast furnaces and the origin of extractable materials in blast furnace carryover dusts. Two sets of samples including injectant coal and the corresponding carryover dusts from a full sized blast furnace and a pilot scale rig have been examined. The samples were extracted using 1-methyl-2-pyrrolidinone (NMP) solvent and the extracts studied by size exclusion chromatography (SEC). The blast furnace carryover dust extracts contained high molecular weight carbonaceous material, of apparent mass corresponding to 10{sup 7}-10{sup 8} u, by polystyrene calibration. In contrast, the feed coke and char prepared in a wire mesh reactor under high temperature conditions did not give any extractable material. Meanwhile, controlled combustion experiments in a high-pressure wire mesh reactor suggest that the extent of combustion of injectant coal in the blast furnace tuyeres and raceways is limited by time of exposure and very low oxygen concentration. It is thus likely that the extractable, soot-like material in the blast furnace dust originated in tars is released by the injectant coal. Our results suggest that the unburned tars were thermally altered during the upward path within the furnace, giving rise to the formation of heavy molecular weight (soot-like) materials.

  13. New architectures for molecular materials

    Arico, Fabio

    2002-01-01

    The work described in this thesis is concerned mainly with the synthesis of novel macrocyclic and macropolycyclic oligomers by nucleophilic aromatic substitution under pseudo-high dilution conditions. The cyclic nature of the compounds obtained has been investigated by a range of different analytical techniques, including in some cases single crystal X-ray diffraction. Ring-opening polymerisation of selected macrocycles, in the melt or in solution, was studied as a route to high molecular weight aromatic polymers. In one case the reverse reaction, ring-closing depolymerisation has also been explored for application in the recovery and recycling of a high-value condensation polymer. A potential application of cyclic systems in sub-micron polymer fabrication has been demonstrated using microporous alumina membranes as template for the production of nanoscale polymeric fibrils and tubules. In the present work it is also shown that the previously studied relationship between macrocycles and polymer chains can be extended to a third dimension. Thus, polycondensations involving trifunctional monomers, which would normally afford highly branched or even fully crosslinked polymers, are here shown also to give, under pseudo-high dilution conditions, a series of very large aromatic cage-type molecules. Chemical modification of these macropolycycles was investigated by reducing the carbonyl groups within the cage structures to methylene linkages. The reduced cages so obtained were more tractable and soluble due to the less polar and less rigid methylene groups and the crystals obtained for the latter compounds proved suitable for X-ray crystallographic analysis in order to confirm their macropolycyclic structures. Exploratory studies have shown that a cage-type ether-ketone may be used as a crosslinking agent macrocyclic ring-opening polymerisation. Finally a project, carried out at the University of Strasbourg, under the EU 'Socrates' exchange programme, resulted in the

  14. Hybrid Materials for Molecular Sieves

    ten Elshof, Johan E.; Klein, Lisa; Aparicio, Mario; Jitianu, Andrei

    2016-01-01

    Hybrid microporous organosilica membranes for molecular separations made by acid-catalyzed solgel synthesis from bridged silsesquioxane precursors have demonstrated good performance in terms of flux and selectivity and remarkable hydrothermal stability in various pervaporation and gas separation

  15. Molecular Engineering of dosimetric materials; Ingenieria Molecular de materiales dosimetricos

    Salas, P.; Castano, V.M. [Instituto de Fisica, UNAM, A.P. 1-1010, Queretaro (Mexico); Mendoza, D.; Gonzalez, P. [Instituto Nacional de Investigaciones Nucleares, A.P. 18-1027 Mexico D.F. (Mexico)

    1999-07-01

    It was studied the thermoluminescent response to the gamma radiation of a new family of solid materials of zircon-silica. In this study some materials have been prepared by the sol-gel method with different stoichiometric relations, finding that it is possible to control, at least, partially, the thermoluminescent behavior starting from the Molecular Engineering of those materials, since the mixture of both ceramics allows to produce materials with different spatial structures. (Author)

  16. Progress in molecular precursors for electronic materials

    Buhro, W.E. [Washington Univ., St. Louis, MO (United States)

    1996-09-01

    Molecular-precursor chemistry provides an essential underpinning to all electronic-materials technologies, including photovoltaics and related areas of direct interest to the DOE. Materials synthesis and processing is a rapidly developing field in which advances in molecular precursors are playing a major role. This article surveys selected recent research examples that define the exciting current directions in molecular-precursor science. These directions include growth of increasingly complex structures and stoichiometries, surface-selective growth, kinetic growth of metastable materials, growth of size-controlled quantum dots and quantum-dot arrays, and growth at progressively lower temperatures. Continued progress in molecular-precursor chemistry will afford precise control over the crystal structures, nanostructures, and microstructures of electronic materials.

  17. High temperature materials

    2003-01-01

    The aim of this workshop is to share the needs of high temperature and nuclear fuel materials for future nuclear systems, to take stock of the status of researches in this domain and to propose some cooperation works between the different research organisations. The future nuclear systems are the very high temperature (850 to 1200 deg. C) gas cooled reactors (GCR) and the molten salt reactors (MSR). These systems include not only the reactor but also the fabrication and reprocessing of the spent fuel. This document brings together the transparencies of 13 communications among the 25 given at the workshop: 1) characteristics and needs of future systems: specifications, materials and fuel needs for fast spectrum GCR and very high temperature GCR; 2) high temperature materials out of neutron flux: thermal barriers: materials, resistance, lifetimes; nickel-base metal alloys: status of knowledge, mechanical behaviour, possible applications; corrosion linked with the gas coolant: knowledge and problems to be solved; super-alloys for turbines: alloys for blades and discs; corrosion linked with MSR: knowledge and problems to be solved; 3) materials for reactor core structure: nuclear graphite and carbon; fuel assembly structure materials of the GCR with fast neutron spectrum: status of knowledge and ceramics and cermets needs; silicon carbide as fuel confinement material, study of irradiation induced defects; migration of fission products, I and Cs in SiC; 4) materials for hydrogen production: status of the knowledge and needs for the thermochemical cycle; 5) technologies: GCR components and the associated material needs: compact exchangers, pumps, turbines; MSR components: valves, exchangers, pumps. (J.S.)

  18. Molecular materials for photovoltaic applications

    Gegout, A.

    2006-10-01

    This work deals with the elaboration of new C60 derivatives functionalized with p-conjugated oligomers in order to prepare organic materials for photovoltaic applications. In a first approach, the donating ability of different OPV-C60 systems has been enhanced to optimize the electron transfer. First, the length of the conjugated system has been increased and two heptamers bearing one and two C60 moieties respectively, have been synthesized. Electronic properties of these compounds have revealed an electron transfer dependant of the solvent's polarity. Then, three other systems combining the C60 with OPV subunits bearing one or two diethyl-amino groups have been prepared. In such systems, the electron transfer process is optimized as the photophysical studies have revealed an electron transfer from the OPV to the C60 subunit with formation of a charge-separated state even in apolar solvents. A dendritic approach has also been developed. Original isomeric branched conjugated systems based on the oligophenylene-ethynylene framework have been prepared. The excited-state properties have been investigated to understand the influence of the conjugation pathways within theses isomeric systems. The functionalization of the dendritic OPE branches with the C60 has allowed the preparation of the first and second generations of fullero-dendrimers. The peripheral OPE dendrons are able to transfer the absorbed energy to the central core. The preparation of photovoltaic cells which incorporate these systems shows that under light irradiation, the material is able to generate electrons and holes, and also transport them in the device, thus leading to a photocurrent. (author)

  19. A molecular dynamics investigation into the mechanisms of subsurface damage and material removal of monocrystalline copper subjected to nanoscale high speed grinding

    Li, Jia; Fang, Qihong; Liu, Youwen; Zhang, Liangchi

    2014-01-01

    This paper investigates the mechanisms of subsurface damage and material removal of monocrystalline copper when it is under a nanoscale high speed grinding of a diamond tip. The analysis was carried out with the aid of three-dimensional molecular dynamics simulations. The key factors that would influence the deformation of the material were carefully explored by analyzing the chip, dislocation movement, and workpiece deformation, which include grinding speed, depth of cut, grid tip radius, crystal orientation and machining angle of copper. An analytical model was also established to predict the emission of partial dislocations during the nanoscale high speed grinding. The investigation showed that a higher grinding velocity, a larger tip radius or a larger depth of cut would result in a larger chipping volume and a greater temperature rise in the copper workpiece. A lower grinding velocity would produce more intrinsic stacking faults. It was also found that the transition of deformation mechanisms depends on the competition between the dislocations and deformation twinning. There is a critical machining angle, at which a higher velocity, a smaller tip radius, or a smaller depth of cut will reduce the subsurface damage and improve the smoothness of a ground surface. The established analytical model showed that the Shockley dislocation emission is most likely to occur with the crystal orientations of (0 0 1)[1 0 0] at 45° angle.

  20. Design of Molecular Materials: Supramolecular Engineering

    Simon, Jacques; Bassoul, Pierre

    2001-02-01

    This timely and fascinating book is destined to be recognised as THE book on supramolecular engineering protocols. It covers this sometimes difficult subject in an approachable form, gathering together information from many sources. Supramolecular chemistry, which links organic chemistry to materials science, is one of the fastest growth areas of chemistry research. This book creates a correlation between the structure of single molecules and the physical and chemical properties of the resulting materials. By making systematic changes to the component molecules, the resulting solid can be engineered for optimum performance. There is a clearly written development from synthesis of designer molecules to properties of solids and further on to devices and complex materials systems, providing guidelines for mastering the organisation of these systems. Topics covered include: Systemic chemistry Molecular assemblies Notions of symmetry Supramolecular engineering Principe de Curie Organisation in molecular media Molecular semiconductors Industrial applications of molecular materials This superb book will be invaluable to researchers in the field of supramolecular materials and also to students and teachers of the subject.

  1. Computational Nanotechnology Molecular Electronics, Materials and Machines

    Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This presentation covers research being performed on computational nanotechnology, carbon nanotubes and fullerenes at the NASA Ames Research Center. Topics cover include: nanomechanics of nanomaterials, nanotubes and composite materials, molecular electronics with nanotube junctions, kinky chemistry, and nanotechnology for solid-state quantum computers using fullerenes.

  2. High temperature materials characterization

    Workman, Gary L.

    1990-01-01

    A lab facility for measuring elastic moduli up to 1700 C was constructed and delivered. It was shown that the ultrasonic method can be used to determine elastic constants of materials from room temperature to their melting points. The ease in coupling high frequency acoustic energy is still a difficult task. Even now, new coupling materials and higher power ultrasonic pulsers are being suggested. The surface was only scratched in terms of showing the full capabilities of either technique used, especially since there is such a large learning curve in developing proper methodologies to take measurements into the high temperature region. The laser acoustic system does not seem to have sufficient precision at this time to replace the normal buffer rod methodology.

  3. Molecular models and simulations of layered materials

    Kalinichev, Andrey G.; Cygan, Randall Timothy; Heinz, Hendrik; Greathouse, Jeffery A.

    2008-01-01

    The micro- to nano-sized nature of layered materials, particularly characteristic of naturally occurring clay minerals, limits our ability to fully interrogate their atomic dispositions and crystal structures. The low symmetry, multicomponent compositions, defects, and disorder phenomena of clays and related phases necessitate the use of molecular models and modern simulation methods. Computational chemistry tools based on classical force fields and quantum-chemical methods of electronic structure calculations provide a practical approach to evaluate structure and dynamics of the materials on an atomic scale. Combined with classical energy minimization, molecular dynamics, and Monte Carlo techniques, quantum methods provide accurate models of layered materials such as clay minerals, layered double hydroxides, and clay-polymer nanocomposites

  4. High Thermal Conductivity Materials

    Shinde, Subhash L

    2006-01-01

    Thermal management has become a ‘hot’ field in recent years due to a need to obtain high performance levels in many devices used in such diverse areas as space science, mainframe and desktop computers, optoelectronics and even Formula One racing cars! Thermal solutions require not just taking care of very high thermal flux, but also ‘hot spots’, where the flux densities can exceed 200 W/cm2. High thermal conductivity materials play an important role in addressing thermal management issues. This volume provides readers a basic understanding of the thermal conduction mechanisms in these materials and discusses how the thermal conductivity may be related to their crystal structures as well as microstructures developed as a result of their processing history. The techniques for accurate measurement of these properties on large as well as small scales have been reviewed. Detailed information on the thermal conductivity of diverse materials including aluminum nitride (AlN), silicon carbide (SiC), diamond, a...

  5. Molecular designing of nanoparticles and functional materials

    Ignjatović Nenad L.

    2017-01-01

    Full Text Available The interdisciplinary research team implemented the program titled “Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them” (MODENAFUNA, between 2011 and 2016, gaining new knowledge significant to the further improvement of nanomaterials and nanotechnologies. It gathered under its umbrella six main interrelated topics pertaining to the design and control of morphological and physicochemical properties of nanoparticles and functional material based on them using new methods of synthesis and processing: 1 inorganic nanoparticles, 2 cathode materials for lithium-ion batteries, 3 functional ceramics with improved electrical and optical properties, 4 full density nanostructured calcium phosphate and functionally-graded materials, 5 nano-calcium phosphate in bone tissue engineering and 6 biodegradable micro- and nano-particles for the controlled delivery of medicaments. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. III45004: Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them

  6. High temperature materials and mechanisms

    2014-01-01

    The use of high-temperature materials in current and future applications, including silicone materials for handling hot foods and metal alloys for developing high-speed aircraft and spacecraft systems, has generated a growing interest in high-temperature technologies. High Temperature Materials and Mechanisms explores a broad range of issues related to high-temperature materials and mechanisms that operate in harsh conditions. While some applications involve the use of materials at high temperatures, others require materials processed at high temperatures for use at room temperature. High-temperature materials must also be resistant to related causes of damage, such as oxidation and corrosion, which are accelerated with increased temperatures. This book examines high-temperature materials and mechanisms from many angles. It covers the topics of processes, materials characterization methods, and the nondestructive evaluation and health monitoring of high-temperature materials and structures. It describes the ...

  7. High frequency circular translation pin-on-disk method for accelerated wear testing of ultrahigh molecular weight polyethylene as a bearing material in total hip arthroplasty.

    Saikko, Vesa

    2015-01-21

    The temporal change of the direction of sliding relative to the ultrahigh molecular weight polyethylene (UHMWPE) component of prosthetic joints is known to be of crucial importance with respect to wear. One complete revolution of the resultant friction vector is commonly called a wear cycle. It was hypothesized that in order to accelerate the wear test, the cycle frequency may be substantially increased if the circumference of the slide track is reduced in proportion, and still the wear mechanisms remain realistic and no overheating takes place. This requires an additional slow motion mechanism with which the lubrication of the contact is maintained and wear particles are conveyed away from the contact. A three-station, dual motion high frequency circular translation pin-on-disk (HF-CTPOD) device with a relative cycle frequency of 25.3 Hz and an average sliding velocity of 27.4 mm/s was designed. The pins circularly translated at high frequency (1.0 mm per cycle, 24.8 Hz, clockwise), and the disks at low frequency (31.4mm per cycle, 0.5 Hz, counter-clockwise). In a 22 million cycle (10 day) test, the wear rate of conventional gamma-sterilized UHMWPE pins against polished CoCr disks in diluted serum was 1.8 mg per 24 h, which was six times higher than that in the established 1 Hz CTPOD device. The wear mechanisms were similar. Burnishing of the pin was the predominant feature. No overheating took place. With the dual motion HF-CTPOD method, the wear testing of UHMWPE as a bearing material in total hip arthroplasty can be substantially accelerated without concerns of the validity of the wear simulation. Copyright © 2014 Elsevier Ltd. All rights reserved.

  8. Molecular beam epitaxy applications to key materials

    Farrow, Robin F C

    1995-01-01

    In this volume, the editor and contributors describe the use of molecular beam epitaxy (MBE) for a range of key materials systems that are of interest for both technological and fundamental reasons. Prior books on MBE have provided an introduction to the basic concepts and techniques of MBE and emphasize growth and characterization of GaAs-based structures. The aim in this book is somewhat different; it is to demonstrate the versatility of the technique by showing how it can be utilized to prepare and explore a range of distinct and diverse materials. For each of these materials systems MBE has played a key role both in their development and application to devices.

  9. Metal-molecular assembly for functional materials

    Matsuo, Yutaka; Negishi, Yuichi; Yoshizawa, Michito; Uemura, Takashi; Takaya, Hikaru; Takeuchi, Masayuki; Yoshimoto, Soichiro

    2013-01-01

    This book focuses on modern coordination chemistry, covering porous coordination polymers, metalloproteins, metallopeptides, nanoclusters, nanocapsules, aligned polymers, and fullerenes. As well, it deals with applications to electronic devices and surface characterization. These wide-ranging topics are integrally described from the perspectives of dimensionality (one-, two-, and three-dimension), new materials design, synthesis, molecular assembly, function and application. The nine chapters making up this book have been authored by scientists who are at the cutting edge of research in this p

  10. Molecular forensic science of nuclear materials

    Wilkerson, Marianne Perry

    2010-01-01

    We are interested in applying our understanding of actinide chemical structure and bonding to broaden the suite of analytical tools available for nuclear forensic analyses. Uranium- and plutonium-oxide systems form under a variety of conditions, and these chemical species exhibit some of the most complex behavior of metal oxide systems known. No less intriguing is the ability of AnO 2 (An: U, Pu) to form non-stoichiometric species described as AnO 2+x . Environmental studies have shown the value of utilizing the chemical signatures of these actinide oxides materials to understand transport following release into the environment. Chemical speciation of actinide-oxide samples may also provide clues as to the age, source, process history, or transport of the material. The scientific challenge is to identify, measure and understand those aspects of speciation of actinide analytes that carry information about material origin and history most relevant to forensics. Here, we will describe our efforts in material synthesis and analytical methods development that we will use to provide the fundamental science required to characterize actinide oxide molecular structures for forensics science. Structural properties and initial results to measure structural variability of uranium oxide samples using synchrotron-based X-ray Absorption Fine Structure will be discussed.

  11. Molecular simulation for novel carbon buckyball materials

    Hasan R. Obayes

    2015-12-01

    Full Text Available The discovery of buckyballs was unexpected because the researchers were delivering carbon plasmas to reproduce and describe unidentified interstellar matter. Density functional theory was done to study and design the structure of [8]circulene and three new buckyballs with molecular dimensions of less than a nanometer. Cyclic polymerization reactions can be utilized to prepare new buckyballs, and this process also produces molecules of hydrogen. All reactions are spontaneous and exothermic as per the estimations to the values of entropy, Gibbs energy, and enthalpy changes. The results demonstrate that the most symmetric buckyball is the most stable, and the molecular dimensions are less than a nanometer. The new buckyballs are characterized by the high efficiency of their energy gaps, making it potentially useful for solar cell applications.

  12. Lattice dynamics and molecular dynamics simulation of complex materials

    Chaplot, S.L.

    1997-01-01

    In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)

  13. High Temperature Materials Laboratory (HTML)

    Federal Laboratory Consortium — The six user centers in the High Temperature Materials Laboratory (HTML), a DOE User Facility, are dedicated to solving materials problems that limit the efficiency...

  14. Molecular materials for organic field-effect transistors

    Mori, T

    2008-01-01

    Organic field-effect transistors are important applications of thin films of molecular materials. A variety of materials have been explored for improving the performance of organic transistors. The materials are conventionally classified as p-channel and n-channel, but not only the performance but also even the carrier polarity is greatly dependent on the combinations of organic semiconductors and electrode materials. In this review, particular emphasis is laid on multi-sulfur compounds such as tetrathiafulvalenes and metal dithiolates. These compounds are components of highly conducting materials such as organic superconductors, but are also used in organic transistors. The charge-transfer complexes are used in organic transistors as active layers as well as electrodes. (topical review)

  15. Molecularly Engineered Energy Materials, an Energy Frontier Research Center

    Ozolins, Vidvuds [Univ. of California, Los Angeles, CA (United States). Materials Science and Engineering Dept.

    2016-09-28

    Molecularly Engineered Energy Materials (MEEM) was established as an interdisciplinary cutting-edge UCLA-based research center uniquely equipped to attack the challenge of rationally designing, synthesizing and testing revolutionary new energy materials. Our mission was to achieve transformational improvements in the performance of materials via controlling the nano-and mesoscale structure using selectively designed, earth-abundant, inexpensive molecular building blocks. MEEM has focused on materials that are inherently abundant, can be easily assembled from intelligently designed building blocks (molecules, nanoparticles), and have the potential to deliver transformative economic benefits in comparison with the current crystalline-and polycrystalline-based energy technologies. MEEM addressed basic science issues related to the fundamental mechanisms of carrier generation, energy conversion, as well as transport and storage of charge and mass in tunable, architectonically complex materials. Fundamental understanding of these processes will enable rational design, efficient synthesis and effective deployment of novel three-dimensional material architectures for energy applications. Three interrelated research directions were initially identified where these novel architectures hold great promise for high-reward research: solar energy generation, electrochemical energy storage, and materials for CO2 capture. Of these, the first two remained throughout the project performance period, while carbon capture was been phased out in consultation and with approval from BES program manager.

  16. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    Zhang, Shen; Kang, Wei; Wang, Hongwei; Zhang, Ping; He, X. T.

    2016-01-01

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  17. Extended application of Kohn-Sham first-principles molecular dynamics method with plane wave approximation at high energy—From cold materials to hot dense plasmas

    Zhang, Shen; Kang, Wei, E-mail: weikang@pku.edu.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); College of Engineering, Peking University, Beijing 100871 (China); Wang, Hongwei [College of Engineering, Peking University, Beijing 100871 (China); Zhang, Ping, E-mail: zhang-ping@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, Peking University, Beijing 100871 (China); LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China); He, X. T., E-mail: xthe@iapcm.ac.cn [Center for Applied Physics and Technology, HEDPS, and IFSA Collaborative Innovation Center of MoE, Peking University, Beijing 100871 (China); Institute of Applied Physics and Computational Mathematics, Beijing 100088 (China)

    2016-04-15

    An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of high energy electrons as plane waves analytically and thus expands the application of the FPMD method to the region of hot dense plasmas without suffering from the formidable computational costs. In addition, the extended method inherits the high accuracy of the Kohn-Sham scheme and keeps the information of electronic structures. This gives an edge to the extended method in the calculation of mixtures of plasmas composed of heterogeneous ions, high-Z dense plasmas, lowering of ionization potentials, X-ray absorption/emission spectra, and opacities, which are of particular interest to astrophysics, inertial confinement fusion engineering, and laboratory astrophysics.

  18. High Performance Macromolecular Material

    Forest, M

    2002-01-01

    .... In essence, most commercial high-performance polymers are processed through fiber spinning, following Nature and spider silk, which is still pound-for-pound the toughest liquid crystalline polymer...

  19. High Energy Materials

    IAS Admin

    Propellants used in rockets, pyrotechnics used in festivities, explosives used for .... In World War II, Wernher von Braun designed the. V-2 rockets which were ... A. Solid Propellants. A solid propellant is made from low or diluted high explosives.

  20. New highly efficient piezoceramic materials

    Dantsiger, A.Ya.; Razumovskaya, O.N.; Reznichenko, L.A.; Grineva, L.D.; Devlikanova, R.U.; Dudkina, S.I.; Gavrilyachenko, S.V.; Dergunova, N.V.

    1993-01-01

    New high efficient piezoceramic materials with various combination of parameters inclusing high Curie point for high-temperature transducers using in atomic power engineering are worked. They can be used in systems for heated matters nondestructive testing, controllers for varied industrial power plants and other high-temperature equipment

  1. Synthesis of one-dimensional metal-containing insulated molecular wire with versatile properties directed toward molecular electronics materials.

    Masai, Hiroshi; Terao, Jun; Seki, Shu; Nakashima, Shigeto; Kiguchi, Manabu; Okoshi, Kento; Fujihara, Tetsuaki; Tsuji, Yasushi

    2014-02-05

    We report, herein, the design, synthesis, and properties of new materials directed toward molecular electronics. A transition metal-containing insulated molecular wire was synthesized through the coordination polymerization of a Ru(II) porphyrin with an insulated bridging ligand of well-defined structure. The wire displayed not only high linearity and rigidity, but also high intramolecular charge mobility. Owing to the unique properties of the coordination bond, the interconversion between the monomer and polymer states was realized under a carbon monoxide atmosphere or UV irradiation. The results demonstrated a high potential of the metal-containing insulated molecular wire for applications in molecular electronics.

  2. High Performance Bulk Thermoelectric Materials

    Ren, Zhifeng [Boston College, Chestnut Hill, MA (United States)

    2013-03-31

    Over 13 plus years, we have carried out research on electron pairing symmetry of superconductors, growth and their field emission property studies on carbon nanotubes and semiconducting nanowires, high performance thermoelectric materials and other interesting materials. As a result of the research, we have published 104 papers, have educated six undergraduate students, twenty graduate students, nine postdocs, nine visitors, and one technician.

  3. Molecular modeling and multiscaling issues for electronic material applications

    Iwamoto, Nancy; Yuen, Matthew; Fan, Haibo

    Volume 1 : Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications.  Part I presents  the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue.  Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example ...

  4. Molecular and nanoscale materials and devices in electronics.

    Fu, Lei; Cao, Lingchao; Liu, Yunqi; Zhu, Daoben

    2004-12-13

    Over the past several years, there have been many significant advances toward the realization of electronic computers integrated on the molecular scale and a much greater understanding of the types of materials that will be useful in molecular devices and their properties. It was demonstrated that individual molecules could serve as incomprehensibly tiny switch and wire one million times smaller than those on conventional silicon microchip. This has resulted very recently in the assembly and demonstration of tiny computer logic circuits built from such molecular scale devices. The purpose of this review is to provide a general introduction to molecular and nanoscale materials and devices in electronics.

  5. From molecular design and materials construction to organic nanophotonic devices.

    Zhang, Chuang; Yan, Yongli; Zhao, Yong Sheng; Yao, Jiannian

    2014-12-16

    CONSPECTUS: Nanophotonics has recently received broad research interest, since it may provide an alternative opportunity to overcome the fundamental limitations in electronic circuits. Diverse optical materials down to the wavelength scale are required to develop nanophotonic devices, including functional components for light emission, transmission, and detection. During the past decade, the chemists have made their own contributions to this interdisciplinary field, especially from the controlled fabrication of nanophotonic molecules and materials. In this context, organic micro- or nanocrystals have been developed as a very promising kind of building block in the construction of novel units for integrated nanophotonics, mainly due to the great versatility in organic molecular structures and their flexibility for the subsequent processing. Following the pioneering works on organic nanolasers and optical waveguides, the organic nanophotonic materials and devices have attracted increasing interest and developed rapidly during the past few years. In this Account, we review our research on the photonic performance of molecular micro- or nanostructures and the latest breakthroughs toward organic nanophotonic devices. Overall, the versatile features of organic materials are highlighted, because they brings tunable optical properties based on molecular design, size-dependent light confinement in low-dimensional structures, and various device geometries for nanophotonic integration. The molecular diversity enables abundant optical transitions in conjugated π-electron systems, and thus brings specific photonic functions into molecular aggregates. The morphology of these micro- or nanostructures can be further controlled based on the weak intermolecular interactions during molecular assembly process, making the aggregates show photon confinement or light guiding properties as nanophotonic materials. By adoption of some active processes in the composite of two or more

  6. Measurements of Free Radical in Vitamin E-Doped Ultra-High Molecular Weight Polyethylene: Dependence on Materials Processing and Irradiation Environments

    Ridley, M. D.

    2006-01-01

    In an effort to combat oxidation of the load-bearing, polyethylene (PE) components of total hip- and knee-joint replacement devices, antioxidant such as vitamin E (α-Tocopherol (α-T)) has been introduced into polymer matrix. In this study we investigated effect of α-T on free radicals in medical grade ultra-high molecular weight polyethylene (UHMWPE), GUR 1020 resin. Since oxidation resistance depends on radical reaction, we used electron spin resonance (ESR) technique for direct detection of free radicals before and after irradiation. High concentration (20% by vol.) of α-T was used so its ESR signal (due to α-T-O degree radical) could be distinguished among the overwhelming signals due to PE radicals. Two groups of samples were investigated. In one group, samples were prepared from blends of α-T and UHMWPE powder (α-T-P), and in the second group, from compression molded blocks (α-T-B). In each group, samples were γ-irradiated in sealed packages filled with N 2 , or in open air, and free radicals were measured in open air environment as a function of time. Also included in this study were α-T, and powder resin and compression molded blocks without any α-T. Following irradiation in air, α-T-P and α-T produced identical ESR spectra showing characteristic feature of α-T-O degree radical. Absence of PE radicals in the ESR signals suggests quenching/repairing of PE radicals by α-T in presence of oxygen. However, when irradiation was performed in N 2 , ESR signals of α-T-P exhibited superimposed resonance lines due to PE and α-T-O degree radicals. Furthermore, presence of a-T or α-T-O degree radicals did not prevent subsequent oxidation of PE radicals in producing stable, oxygen-induced radicals (OIR). Post-irradiation oxidation index measured by FTIR, however, did not show any difference between these samples. Compression molded samples, with or without α-T, produced ESR spectra showing features characteristics of PE radicals only, and there was no

  7. Isotopic evidence for primordial molecular cloud material in metal-rich carbonaceous chondrites

    van Kooten, Elishevah M. M. E.; Wielandt, Daniel Kim Peel; Schiller, Martin

    2016-01-01

    product of (26)Al. This correlation is interpreted as reflecting progressive thermal processing of in-falling (26)Al-rich molecular cloud material in the inner Solar System. The thermally unprocessed molecular cloud matter reflecting the nucleosynthetic makeup of the molecular cloud before the last......)Mg*-depleted and (54)Cr-enriched component. This composition is consistent with that expected for thermally unprocessed primordial molecular cloud material before its pollution by stellar-derived (26)Al. The (26)Mg* and (54)Cr compositions of bulk metal-rich chondrites require significant amounts (25......-50%) of primordial molecular cloud matter in their precursor material. Given that such high fractions of primordial molecular cloud material are expected to survive only in the outer Solar System, we infer that, similarly to cometary bodies, metal-rich carbonaceous chondrites are samples of planetesimals...

  8. Molecular Simulation of Adsorption in Microporous Materials

    Yiannourakou M.; Ungerer P.; Leblanc B.; Rozanska X.; Saxe P.; Vidal-Gilbert S.; Gouth F.; Montel F.

    2013-01-01

    The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as zeolites and model carbons (pores < 2 nm). Adsorption was computed in the Grand Canonical ensemble ...

  9. Measurements of free radical in vitamin E-doped ultra-high molecular weight polyethylene: Dependence on materials processing and irradiation environments

    Ridley, M.D. [Department of Physics, Biomaterials Research Laboratory, University of Memphis, 216 Manning Hall, Memphis, TN 38152 (United States); Jahan, M.S. [Department of Physics, Biomaterials Research Laboratory, University of Memphis, 216 Manning Hall, Memphis, TN 38152 (United States)], E-mail: mjahan@memphis.edu

    2007-12-15

    Ultra-high molecular weight polyethylene (UHMWPE), doped with vitamin E ({alpha}-tocopherol ({alpha}-T)), was irradiated with gamma rays in nitrogen (N{sub 2}) or air, and the resulting free radicals were detected in air using an electron spin resonance (ESR) technique. Two groups of samples were investigated. In one group, samples were prepared from blends of {alpha}-T (20 wt%) and UHMWPE powder (PPE-{alpha}-T) and, in the other, from compression molded blocks (CMPE-{alpha}-T). The CMPE-{alpha}-T blocks contained 0% (control), 0.5%, 1.0%, 10.0%, 15.0%, 20.0% and 25.0% {alpha}-T by weight. When irradiation was performed in air, the ESR spectrum of powder samples showed the presence of only vitamin E radical (tocopheroxyl, {alpha}-T-O{sup {center_dot}}), and there was no detectable signal due to PE radicals (alkyl/allyl). Most likely, all PE radicals were quenched by vitamin E during irradiation in air. However, when irradiation was performed in N{sub 2}, composite ESR spectra showed the presence of both PE and {alpha}-T-O{sup {center_dot}} radicals. Compared to the control (PPE, 0% {alpha}-T) PE radicals in PPE-20% {alpha}-T were found to be significantly reduced or quenched by {alpha}-T. The presence of {alpha}-T in powder samples, however, did not affect the long-term (71 days in this study) oxidation behavior of the PE radicals. Compression molded samples, with and without {alpha}-T, produced identical ESR spectra irrespective of their irradiation environment N{sub 2} or air. However, radical concentration, measured immediately after irradiation, was found to be an order of magnitude less in CMPE-{alpha}-T than in the control (CMPE-0% {alpha}-T). They also evidenced identical structural changes in the respective ESR spectra during subsequent oxidation for 24 days in open air. These observations suggest that {alpha}-T can effectively quench a significant fraction of PE radicals during irradiation, but has no measurable effect on subsequent reactions. No

  10. Applications of Molecular and Materials Modeling

    2002-01-01

    Chimica Industriale Molecular modeling of solvation Prof. Jacopo Tomasi http://www.dcci.unipi.it/attivita /attivita.html; http://www.dcci.unipi.it...solutions/ cases/notes/scale.html BNFL Sorption of gases in zeolites Dr. Scott L. Owens http://www.bnfl.co.uk/ BAE (British Aerospace Engineering) Rare...permeation of gases ; adhesion and interfacial interactions of siloxane networks; chemical reactivity and catalysis; environmental and cosmetics

  11. High performance soft magnetic materials

    2017-01-01

    This book provides comprehensive coverage of the current state-of-the-art in soft magnetic materials and related applications, with particular focus on amorphous and nanocrystalline magnetic wires and ribbons and sensor applications. Expert chapters cover preparation, processing, tuning of magnetic properties, modeling, and applications. Cost-effective soft magnetic materials are required in a range of industrial sectors, such as magnetic sensors and actuators, microelectronics, cell phones, security, automobiles, medicine, health monitoring, aerospace, informatics, and electrical engineering. This book presents both fundamentals and applications to enable academic and industry researchers to pursue further developments of these key materials. This highly interdisciplinary volume represents essential reading for researchers in materials science, magnetism, electrodynamics, and modeling who are interested in working with soft magnets. Covers magnetic microwires, sensor applications, amorphous and nanocrystalli...

  12. Investigation of hybrid molecular material prepared by ionic liquid ...

    Wintec

    Near IR spectral region (1000–2500 nm) shows the elimination of water in the compound which ... 1-Butyl 3-methyl imidazolium bromide; molecular material; phosphotungstic acid; near IR. ..... attributable to the first overtone of hydroxyl groups,.

  13. Molecular Clusters: Nanoscale Building Blocks for Solid-State Materials.

    Pinkard, Andrew; Champsaur, Anouck M; Roy, Xavier

    2018-04-17

    The programmed assembly of nanoscale building blocks into multicomponent hierarchical structures is a powerful strategy for the bottom-up construction of functional materials. To develop this concept, our team has explored the use of molecular clusters as superatomic building blocks to fabricate new classes of materials. The library of molecular clusters is rich with exciting properties, including diverse functionalization, redox activity, and magnetic ordering, so the resulting cluster-assembled solids, which we term superatomic crystals (SACs), hold the promise of high tunability, atomic precision, and robust architectures among a diverse range of other material properties. Molecular clusters have only seldom been used as precursors for functional materials. Our team has been at the forefront of new developments in this exciting research area, and this Account focuses on our progress toward designing materials from cluster-based precursors. In particular, this Account discusses (1) the design and synthesis of molecular cluster superatomic building blocks, (2) their self-assembly into SACs, and (3) their resulting collective properties. The set of molecular clusters discussed herein is diverse, with different cluster cores and ligand arrangements to create an impressive array of solids. The cluster cores include octahedral M 6 E 8 and cubane M 4 E 4 (M = metal; E = chalcogen), which are typically passivated by a shell of supporting ligands, a feature upon which we have expanded upon by designing and synthesizing more exotic ligands that can be used to direct solid-state assembly. Building from this library, we have designed whole families of binary SACs where the building blocks are held together through electrostatic, covalent, or van der Waals interactions. Using single-crystal X-ray diffraction (SCXRD) to determine the atomic structure, a remarkable range of compositional variability is accessible. We can also use this technique, in tandem with vibrational

  14. Molecular Simulation of Adsorption in Microporous Materials

    Yiannourakou M.

    2013-11-01

    Full Text Available The development of industrial software, the decreasing cost of computing time, and the availability of well-tested forcefields make molecular simulation increasingly attractive for chemical engineers. We present here several applications of Monte-Carlo simulation techniques, applied to the adsorption of fluids in microporous solids such as zeolites and model carbons (pores < 2 nm. Adsorption was computed in the Grand Canonical ensemble with the MedeA®-GIBBS software, using energy grids to decrease computing time. MedeA®-GIBBS has been used for simulations in the NVT or NPT ensembles to obtain the density and fugacities of fluid phases. Simulation results are compared with experimental pure component isotherms in zeolites (hydrocarbon gases, water, alkanes, aromatics, ethanethiol, etc., and mixtures (methane-ethane, n-hexane-benzene, over a large range of temperatures. Hexane/benzene selectivity inversions between silicalite and Na-faujasites are well predicted with published forcefields, providing an insight on the underlying mechanisms. Also, the adsorption isotherms in Na-faujasites for light gases or ethane-thiol are well described. Regarding organic adsorbents, models of mature kerogen or coal were built in agreement with known chemistry of these systems. Obtaining realistic kerogen densities with the simple relaxation approach considered here is encouraging for the investigation of other organic systems. Computing excess sorption curves in qualitative agreement with those recently measured on dry samples of gas shale is also favorable. Although still preliminary, such applications illustrate the strength of molecular modeling in understanding complex systems in conditions where experiments are difficult.

  15. Materials and Molecular Research Division annual report, 1977

    1977-01-01

    Progress in research in structure of materials, mechanical, and physical properties, solid state physics, and materials chemistry, including chemical structure, high temperature and surface chemistry, is reported. (FS)

  16. Fiscal 1999 R and D project for industrial science and technology. R and D of technology for creating innovative and high-functional material - development of technology for structural control material (Report on result of R and D of harmonized molecular material); 1999 nendo dokusoteki kokino zairyo sosei gijutsu no keknkyu kaihatsu seika hokokusho. Kozo seigyo zairyo gijutsu kaihatsu (bunshi kyocho zairyo no kenkyu kaihatsu)

    NONE

    2000-03-01

    With the aim of contributing to the development of optical elements, devices, sensors, high performance catalysts, etc., R and D was conducted on fundamental technologies for creating materials using harmonized molecular actions, and the fiscal 1999 results were reported. In the R and D of self-assembled molecular film materials, an electric-field sensitive self-assembled molecular film was experimentally manufactured, as were self-assembling electroluminescent and lyotropic liquid crystal pigmentary film materials. In the R and D of mesophase materials, for rod-like liquid crystal systems, a material was successfully developed possessing a transparency of 90% in the visible region accompanied with an optical phase difference of 4.0 microns. For disk-like liquid crystal systems, a diminishing tendency of obtainable photoelectric current was confirmed even with a small change in the orientation after photopolymerization. In the R and D of microporous materials, synthesis was performed for system-controlled metallosilicates and shape-controlled microporous materials. Further, structural correlation was examined for organic templates and microporous materials. (NEDO)

  17. 16O DIGME of high Tc materials

    Vickridge, I.C.; Tallon, J.; Presland, M.

    1995-01-01

    Measurements have been performed of the repeatability of the yield of the 871 keV gamma ray from the 16 O(d, p) 17 O * reaction induced by a 1.8 MeV deuterium beam incident on Y 1 Ba 2 Cu 3 O 7-δ . It is shown that the yield is stable to 0.2% (±1σ) for deuteron fluences up to 298 μC/mm 2 , and that current integration contributes less than 0.3% random error to the yield measurements. The contribution to current integration of molecular hydrogen contamination of the deuteron beam is shown to be less than 0.15%. Yields from different points on the same sample show variations which suggest that this material is not sufficiently stable in the long term to be used as a reference material for the precision DIGME method of oxygen determination in high T c superconductors. (orig.)

  18. High Molecular Weight Melanoidins from Coffee Brew

    Bekedam, E.K.; Schols, H.A.; Boekel, van T.; Smit, G.

    2006-01-01

    The composition of high molecular weight (HMw) coffee melanoidin populations, obtained after ethanol precipitation, was studied. The specific extinction coefficient (Kmix) at 280, 325, 405 nm, sugar composition, phenolic group content, nitrogen content, amino acid composition, and non-protein

  19. NATO Advanced Research Workshop on Molecular Engineering for Advanced Materials

    Schaumburg, Kjeld

    1995-01-01

    An important aspect of molecular engineering is the `property directed' synthesis of large molecules and molecular assemblies. Synthetic expertise has advanced to a state which allows the assembly of supramolecules containing thousands of atoms using a `construction kit' of molecular building blocks. Expansion in the field is driven by the appearance of new building blocks and by an improved understanding of the rules for joining them in the design of nanometer-sized devices. Another aspect is the transition from supramolecules to materials. At present no single molecule (however large) has been demonstrated to function as a device, but this appears to be only a matter of time. In all of this research, which has a strongly multidisciplinary character, both existing and yet to be developed analytical techniques are and will remain indispensable. All this and more is discussed in Molecular Engineering for Advanced Materials, which provides a masterly and up to date summary of one of the most challenging researc...

  20. Nano-Doped Monolithic Materials for Molecular Separation

    Caleb Acquah

    2017-01-01

    Full Text Available Monoliths are continuous adsorbents that can easily be synthesised to possess tuneable meso-/macropores, convective fluid transport, and a plethora of chemistries for ligand immobilisation. They are grouped into three main classes: organic, inorganic, and hybrid, based on their chemical composition. These classes may also be differentiated by their unique morphological and physicochemical properties which are significantly relevant to their specific separation applications. The potential applications of monoliths for molecular separation have created the need to enhance their characteristic properties including mechanical strength, electrical conductivity, and chemical and thermal stability. An effective approach towards monolith enhancement has been the doping and/or hybridization with miniaturized molecular species of desirable functionalities and characteristics. Nanoparticles are usually preferred as dopants due to their high solid phase dispersion features which are associated with improved intermolecular adsorptive interactions. Examples of such nanomaterials include, but are not limited to, carbon-based, silica-based, gold-based, and alumina nanoparticles. The incorporation of these nanoparticles into monoliths via in situ polymerisation and/or post-modification enhances surface adsorption for activation and ligand immobilisation. Herein, insights into the performance enhancement of monoliths as chromatographic supports by nanoparticles doping are presented. In addition, the potential and characteristics of less common nanoparticle materials such as hydroxyapatite, ceria, hafnia, and germania are discussed. The advantages and challenges of nanoparticle doping of monoliths are also discussed.

  1. Molecular Gels Materials with Self-Assembled Fibrillar Networks

    Weiss, Richard G

    2006-01-01

    Molecular gels and fibrillar networks – a comprehensive guide to experiment and theory Molecular Gels: Materials with Self-Assembled Fibrillar Networks provides a comprehensive treatise on gelators, especially low molecular-mass gelators (LMOGs), and the properties of their gels. The structures and modes of formation of the self-assembled fibrillar networks (SAFINs) that immobilize the liquid components of the gels are discussed experimentally and theoretically. The spectroscopic, rheological, and structural features of the different classes of LMOGs are also presented. Many examples of the application of the principal analytical techniques for investigation of molecular gels (including SANS, SAXS, WAXS, UV-vis absorption, fluorescence and CD spectroscopies, scanning electron, transmission electron and optical microscopies, and molecular modeling) are presented didactically and in-depth, as are several of the theories of the stages of aggregation of individual LMOG molecules leading to SAFINs. Several actua...

  2. Micro-/nanostructured multicomponent molecular materials: design, assembly, and functionality.

    Yan, Dongpeng

    2015-03-23

    Molecule-based micro-/nanomaterials have attracted considerable attention because their properties can vary greatly from the corresponding macro-sized bulk systems. Recently, the construction of multicomponent molecular solids based on crystal engineering principles has emerged as a promising alternative way to develop micro-/nanomaterials. Unlike single-component materials, the resulting multicomponent systems offer the advantages of tunable composition, and adjustable molecular arrangement, and intermolecular interactions within their solid states. The study of these materials also supplies insight into how the crystal structure, molecular components, and micro-/nanoscale effects can influence the performance of molecular materials. In this review, we describe recent advances and current directions in the assembly and applications of crystalline multicomponent micro-/nanostructures. Firstly, the design strategies for multicomponent systems based on molecular recognition and crystal engineering principles are introduced. Attention is then focused on the methods of fabrication of low-dimensional multicomponent micro-/nanostructures. Their new applications are also outlined. Finally, we briefly discuss perspectives for the further development of these molecular crystalline micro-/nanomaterials. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Fiscal 1997 project on the R and D of industrial scientific technology under consignment form NEDO. Report on the results of the R and D of technologies to invent original high-functional materials (technical development of structure control materials / R and D of molecular harmonized materials); 1997 nendo sangyo kagaku gijutsu kenkyu kaihatsu jigyo Shin Energy Sangyo Gijutsu Sogo Kaihatsu Kiko itaku. Dokusoteki kokino zairyo sosei gijutsu no kenkyu kaihatsu (kozo seigyo zairyo gijutsu kaihatsu) bunshi kyocho zairyo no kenkyu kaihatsu seika hokokusho

    NONE

    1998-03-01

    By establishing microtechnology using molecular-level bottoming-up (molecular harmonization) by imitating the system of living organism, the paper described the R and D of molecular harmonized materials aiming at developing high-functional/high-performance materials such as high-performance catalyst, photo-information functional materials and sensing materials. Under consignment from NEDO, Japan Chemical innovation Institute started the 5-year plan in fiscal 1997. Self-assembled molecular films, in which organic molecules are orderly arranged by self-assembly, aim at developing new memory/optical/sensing materials. Mesophase materials which are such materials as liquid crystal showing the intermediate state between solid and liquid, develop optical/photoconductive materials using precise molecular orientation controllability. Macroporous materials are such substances as zeolite having molecular size micro pores. The paper aims at establishment of synthesis techniques of them and development of high-performance catalyst, etc. using them. In the comprehensive investigational research, conducted was a survey of the trend overseas in addition to a study of subjects in question. Further, the supporting basic study was reconsigned to universities, etc. 57 refs., 62 figs., 17 tabs.

  4. Highly Luminescent 2D-Type Slab Crystals Based on a Molecular Charge-Transfer Complex as Promising Organic Light-Emitting Transistor Materials.

    Park, Sang Kyu; Kim, Jin Hong; Ohto, Tatsuhiko; Yamada, Ryo; Jones, Andrew O F; Whang, Dong Ryeol; Cho, Illhun; Oh, Sangyoon; Hong, Seung Hwa; Kwon, Ji Eon; Kim, Jong H; Olivier, Yoann; Fischer, Roland; Resel, Roland; Gierschner, Johannes; Tada, Hirokazu; Park, Soo Young

    2017-09-01

    A new 2:1 donor (D):acceptor (A) mixed-stacked charge-transfer (CT) cocrystal comprising isometrically structured dicyanodistyrylbenzene-based D and A molecules is designed and synthesized. Uniform 2D-type morphology is manifested by the exquisite interplay of intermolecular interactions. In addition to its appealing structural features, unique optoelectronic properties are unveiled. Exceptionally high photoluminescence quantum yield (Φ F ≈ 60%) is realized by non-negligible oscillator strength of the S 1 transition, and rigidified 2D-type structure. Moreover, this luminescent 2D-type CT crystal exhibits balanced ambipolar transport (µ h and µ e of ≈10 -4 cm 2 V -1 s -1 ). As a consequence of such unique optoelectronic characteristics, the first CT electroluminescence is demonstrated in a single active-layered organic light-emitting transistor (OLET) device. The external quantum efficiency of this OLET is as high as 1.5% to suggest a promising potential of luminescent mixed-stacked CT cocrystals in OLET applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Integrating Molecular Computation and Material Production in an Artificial Subcellular Matrix

    Fellermann, Harold; Hadorn, Maik; Bönzli, Eva

    Living systems are unique in that they integrate molecular recognition and information processing with material production on the molecular scale. Pre- dominant locus of this integration is the cellular matrix, where a multitude of biochemical reactions proceed simultaneously in highly compartmen......Living systems are unique in that they integrate molecular recognition and information processing with material production on the molecular scale. Pre- dominant locus of this integration is the cellular matrix, where a multitude of biochemical reactions proceed simultaneously in highly...... compartmentalized re- action compartments that interact and get delivered through vesicle trafficking. The European Commission funded project MatchIT (Matrix for Chemical IT) aims at creating an artificial cellular matrix that seamlessly integrates infor- mation processing and material production in much the same...

  6. Sintering of ultra high molecular weight polyethylene

    Abstract. Ultra high molecular weight polyethylene (UHMWPE) is a high performance polymer having low coefficient of friction, good abrasion resistance, good chemical ... In this study, we report our results on compaction and sintering behaviour of two grades of UHMWPE with reference to the powder morphology, sintering ...

  7. High Temperature Materials Characterization and Advanced Materials Development

    Ryu, Woo Seog; Kim, D. H.; Kim, S. H.

    2007-06-01

    The project has been carried out for 2 years in stage III in order to achieve the final goals of performance verification of the developed materials, after successful development of the advanced high temperature material technologies for 3 years in Stage II. The mechanical and thermal properties of the advanced materials, which were developed during Stage II, were evaluated at high temperatures, and the modification of the advanced materials were performed. Moreover, a database management system was established using user-friendly knowledge-base scheme to complete the integrated-information material database in KAERI material division

  8. Molecular tools for the construction of peptide-based materials.

    Ramakers, B E I; van Hest, J C M; Löwik, D W P M

    2014-04-21

    Proteins and peptides are fundamental components of living systems where they play crucial roles at both functional and structural level. The versatile biological properties of these molecules make them interesting building blocks for the construction of bio-active and biocompatible materials. A variety of molecular tools can be used to fashion the peptides necessary for the assembly of these materials. In this tutorial review we shall describe five of the main techniques, namely solid phase peptide synthesis, native chemical ligation, Staudinger ligation, NCA polymerisation, and genetic engineering, that have been used to great effect for the construction of a host of peptide-based materials.

  9. Near-term nanotechnology: the molecular fabrication of nanostructured materials

    Gillett, Stephen L.

    1996-09-01

    The remarkably short timescales commonly predicted for achieving full molecular nanotechnology (MNT) are not realistic, as an enormous investment must be made up-front for a distant and ill-defined payoff. The reason is that technology, per se, is not an economic driver; economics instead drives technology. Hence, markets that could motivate the ongoing, incremental development of MNT must be sought. Such markets exist: they fundamentally consist of the molecular assembly of nano structured materials such as semipermeable membranes, catalysts, perfect crystalline fibres, and others. Although in theory atomically precise, such materials have no molecular moving parts and thus will be both easier to build and more robust. Some of these applications (e.g. catalysis), moreover, have huge, mature markets. Once a demand is established, further incremental development of primitive molecular assemblers, or `molecular looms', might then justify the analogies with the explosive development of computer hardware over the last few decades. Finally, the fact that many such applications are likely to be rendered obsolete by full MNT is irrelevant to their interim value as technology drivers.

  10. Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

    Furche, Filipp [Univ. of California, Irvine, CA (United States); Parker, Shane M. [Univ. of California, Irvine, CA (United States); Muuronen, Mikko J. [Univ. of California, Irvine, CA (United States); Roy, Saswata [Univ. of California, Irvine, CA (United States)

    2017-04-04

    The flow of radiative energy in light-driven materials such as photosensitizer dyes or photocatalysts is governed by non-adiabatic transitions between electronic states and cannot be described within the Born-Oppenheimer approximation commonly used in electronic structure theory. The non-adiabatic molecular dynamics (NAMD) methods based on Tully surface hopping and time-dependent density functional theory developed in this project have greatly extended the range of molecular materials that can be tackled by NAMD simulations. New algorithms to compute molecular excited state and response properties efficiently were developed. Fundamental limitations of common non-linear response methods were discovered and characterized. Methods for accurate computations of vibronic spectra of materials such as black absorbers were developed and applied. It was shown that open-shell TDDFT methods capture bond breaking in NAMD simulations, a longstanding challenge for single-reference molecular dynamics simulations. The methods developed in this project were applied to study the photodissociation of acetaldehyde and revealed that non-adiabatic effects are experimentally observable in fragment kinetic energy distributions. Finally, the project enabled the first detailed NAMD simulations of photocatalytic water oxidation by titania nanoclusters, uncovering the mechanism of this fundamentally important reaction for fuel generation and storage.

  11. Molecular modeling of protein materials: case study of elastin

    Tarakanova, Anna; Buehler, Markus J

    2013-01-01

    Molecular modeling of protein materials is a quickly growing area of research that has produced numerous contributions in fields ranging from structural engineering to medicine and biology. We review here the history and methods commonly employed in molecular modeling of protein materials, emphasizing the advantages for using modeling as a complement to experimental work. We then consider a case study of the protein elastin, a critically important ‘mechanical protein’ to exemplify the approach in an area where molecular modeling has made a significant impact. We outline the progression of computational modeling studies that have considerably enhanced our understanding of this important protein which endows elasticity and recoil to the tissues it is found in, including the skin, lungs, arteries and the heart. A vast collection of literature has been directed at studying the structure and function of this protein for over half a century, the first molecular dynamics study of elastin being reported in the 1980s. We review the pivotal computational works that have considerably enhanced our fundamental understanding of elastin's atomistic structure and its extraordinary qualities—focusing on two in particular: elastin's superb elasticity and the inverse temperature transition—the remarkable ability of elastin to take on a more structured conformation at higher temperatures, suggesting its effectiveness as a biomolecular switch. Our hope is to showcase these methods as both complementary and enriching to experimental approaches that have thus far dominated the study of most protein-based materials. (topical review)

  12. HIGH-PERFORMANCE COATING MATERIALS

    SUGAMA,T.

    2007-01-01

    Corrosion, erosion, oxidation, and fouling by scale deposits impose critical issues in selecting the metal components used at geothermal power plants operating at brine temperatures up to 300 C. Replacing these components is very costly and time consuming. Currently, components made of titanium alloy and stainless steel commonly are employed for dealing with these problems. However, another major consideration in using these metals is not only that they are considerably more expensive than carbon steel, but also the susceptibility of corrosion-preventing passive oxide layers that develop on their outermost surface sites to reactions with brine-induced scales, such as silicate, silica, and calcite. Such reactions lead to the formation of strong interfacial bonds between the scales and oxide layers, causing the accumulation of multiple layers of scales, and the impairment of the plant component's function and efficacy; furthermore, a substantial amount of time is entailed in removing them. This cleaning operation essential for reusing the components is one of the factors causing the increase in the plant's maintenance costs. If inexpensive carbon steel components could be coated and lined with cost-effective high-hydrothermal temperature stable, anti-corrosion, -oxidation, and -fouling materials, this would improve the power plant's economic factors by engendering a considerable reduction in capital investment, and a decrease in the costs of operations and maintenance through optimized maintenance schedules.

  13. The emergence of complex behaviours in molecular magnetic materials.

    Goss, Karin; Gatteschi, Dante; Bogani, Lapo

    2014-09-14

    Molecular magnetism is considered an area where magnetic phenomena that are usually difficult to demonstrate can emerge with particular clarity. Over the years, however, less understandable systems have appeared in the literature of molecular magnetic materials, in some cases showing features that hint at the spontaneous emergence of global structures out of local interactions. This ingredient is typical of a wider class of problems, called complex behaviours, where the theory of complexity is currently being developed. In this perspective we wish to focus our attention on these systems and the underlying problematic that they highlight. We particularly highlight the emergence of the signatures of complexity in several molecular magnetic systems, which may provide unexplored opportunities for physical and chemical investigations.

  14. Extensively Reversible Thermal Transformations of a Bistable, Fluorescence-Switchable Molecular Solid: Entry into Functional Molecular Phase-Change Materials.

    Srujana, P; Radhakrishnan, T P

    2015-06-15

    Functional phase-change materials (PCMs) are conspicuously absent among molecular materials in which the various attributes of inorganic solids have been realized. While organic PCMs are primarily limited to thermal storage systems, the amorphous-crystalline transformation of materials like Ge-Sb-Te find use in advanced applications such as information storage. Reversible amorphous-crystalline transformations in molecular solids require a subtle balance between robust supramolecular assembly and flexible structural elements. We report novel diaminodicyanoquinodimethanes that achieve this transformation by interlinked helical assemblies coupled with conformationally flexible alkoxyalkyl chains. They exhibit highly reversible thermal transformations between bistable (crystalline/amorphous) forms, along with a prominent switching of the fluorescence emission energy and intensity. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

    Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim

    2017-09-01

    Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.

  16. High-temperature levitated materials

    Price, David L

    2010-01-01

    .... This can be avoided by suspending the sample through levitation. This technique also makes metastable states of matter accessible, opening up new avenues of scientific enquiry, as well as possible new materials for technological applications...

  17. Primordial Molecular Cloud Material in Metal-Rich Carbonaceous Chondrites

    Taylor, G. J.

    2016-03-01

    The menagerie of objects that make up our Solar System reflects the composition of the huge molecular cloud in which the Sun formed, a late addition of short-lived isotopes from an exploding supernova or stellar winds from a neighboring massive star, heating and/or alteration by water in growing planetesimals that modified and segregated the primordial components, and mixing throughout the Solar System. Outer Solar System objects, such as comets, have always been cold, hence minimizing the changes experienced by more processed objects. They are thought to preserve information about the molecular cloud. Elishevah Van Kooten (Natural History Museum of Denmark and the University of Copenhagen) and co-authors in Denmark and at the University of Hawai'i, measured the isotopic compositions of magnesium and chromium in metal-rich carbonaceous chondrites. They found that the meteorites preserve an isotopic signature of primordial molecular cloud materials, providing a potentially detailed record of the molecular cloud's composition and of materials that formed in the outer Solar System.

  18. High sensitivity optical molecular imaging system

    An, Yu; Yuan, Gao; Huang, Chao; Jiang, Shixin; Zhang, Peng; Wang, Kun; Tian, Jie

    2018-02-01

    Optical Molecular Imaging (OMI) has the advantages of high sensitivity, low cost and ease of use. By labeling the regions of interest with fluorescent or bioluminescence probes, OMI can noninvasively obtain the distribution of the probes in vivo, which play the key role in cancer research, pharmacokinetics and other biological studies. In preclinical and clinical application, the image depth, resolution and sensitivity are the key factors for researchers to use OMI. In this paper, we report a high sensitivity optical molecular imaging system developed by our group, which can improve the imaging depth in phantom to nearly 5cm, high resolution at 2cm depth, and high image sensitivity. To validate the performance of the system, special designed phantom experiments and weak light detection experiment were implemented. The results shows that cooperated with high performance electron-multiplying charge coupled device (EMCCD) camera, precision design of light path system and high efficient image techniques, our OMI system can simultaneously collect the light-emitted signals generated by fluorescence molecular imaging, bioluminescence imaging, Cherenkov luminance and other optical imaging modality, and observe the internal distribution of light-emitting agents fast and accurately.

  19. High temperature humidity sensing materials

    Tsai, P.P.; Tanase, S.; Greenblatt, M.

    1989-01-01

    This paper reports on new proton conducting materials prepared and characterized for potential applications in humidity sensing at temperatures higher than 100 degrees C by complex impedance or galvanic cell type techniques. Calcium metaphosphate, β-Ca(PO 3 ) 2 as a galvanic cell type sensor material yields reproducible signals in the range from 5 to 200 mm Hg water vapor pressure at 578 degrees C, with short response time (∼ 30 sec). Polycrystalline samples of α-Zr(HPO 4 ) 2 and KMo 3 P 5.8 Si 2 O 25 , and the gel converted ceramic, 0.10Li 2 O-0.25P 2 O 5 -0.65SiO 2 as impedance sensor materials show decreases in impedance with increasing humidity in the range from 9 mm Hg to 1 atm water vapor pressure at 179 degrees C

  20. High energy electron irradiation of flowable materials

    Offermann, B.P.

    1975-01-01

    In order to efficiently irradiate a flowable material with high energy electrons, a hollow body is disposed in a container for the material and the material is caused to flow in the form of a thin layer across a surface of the body from or to the interior of the container while the material flowing across the body surface is irradiated. (U.S.)

  1. Molecular dynamics in high electric fields

    Apostol, M.; Cune, L.C.

    2016-01-01

    Highlights: • New method for rotation molecular spectra in high electric fields. • Parametric resonances – new features in spectra. • New elementary excitations in polar solids from dipolar interaction (“dipolons”). • Discussion about a possible origin of the ferroelectricity from dipolar interactions. - Abstract: Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the spherical-pendulum molecular model is reviewed, with the aim of introducing an approximate method which consists in the separation of the azimuthal and zenithal motions. Second, rotation spectra are considered in the presence of a static electric field. Two particular cases are analyzed, corresponding to strong and weak fields. In both cases the classical motion of the dipoles consists of rotations and vibrations about equilibrium positions; this motion may exhibit parametric resonances. For strong fields a large macroscopic electric polarization may appear. This situation may be relevant for polar matter (like pyroelectrics, ferroelectrics), or for heavy impurities embedded in a polar solid. The dipolar interaction is analyzed in polar condensed matter, where it is shown that new polarization modes appear for a spontaneous macroscopic electric polarization (these modes are tentatively called “dipolons”); one of the polarization modes is related to parametric resonances. The extension of these considerations to magnetic dipoles is briefly discussed. The treatment is extended to strong electric fields which oscillate with a high frequency, as those provided by high-power lasers. It is shown that the effect of such fields on molecular dynamics is governed by a much weaker, effective, renormalized, static electric field.

  2. Molecular dynamics simulations of disordered materials from network glasses to phase-change memory alloys

    Massobrio, Carlo; Bernasconi, Marco; Salmon, Philip S

    2015-01-01

    This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering ""traditional"" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The novelty of this work is the interplay between molecular dynamics methods (both at the classical and firs

  3. High Molecular Weight Polybenzimidazole Membranes for High Temperature PEMFC

    Yang, Jingshuai; Cleemann, Lars Nilausen; Steenberg, T.

    2014-01-01

    High temperature operation of proton exchange membrane fuel cells under ambient pressure has been achieved by using phosphoric acid doped polybenzimidazole (PBI) membranes. To optimize the membrane and fuel cells, high performance polymers were synthesized of molecular weights from 30 to 94 kDa w...

  4. Mechanical Properties of Nanostructured Materials Determined Through Molecular Modeling Techniques

    Clancy, Thomas C.; Gates, Thomas S.

    2005-01-01

    The potential for gains in material properties over conventional materials has motivated an effort to develop novel nanostructured materials for aerospace applications. These novel materials typically consist of a polymer matrix reinforced with particles on the nanometer length scale. In this study, molecular modeling is used to construct fully atomistic models of a carbon nanotube embedded in an epoxy polymer matrix. Functionalization of the nanotube which consists of the introduction of direct chemical bonding between the polymer matrix and the nanotube, hence providing a load transfer mechanism, is systematically varied. The relative effectiveness of functionalization in a nanostructured material may depend on a variety of factors related to the details of the chemical bonding and the polymer structure at the nanotube-polymer interface. The objective of this modeling is to determine what influence the details of functionalization of the carbon nanotube with the polymer matrix has on the resulting mechanical properties. By considering a range of degree of functionalization, the structure-property relationships of these materials is examined and mechanical properties of these models are calculated using standard techniques.

  5. Vanadium based materials as electrode materials for high performance supercapacitors

    Yan, Yan; Li, Bing; Guo, Wei; Pang, Huan; Xue, Huaiguo

    2016-10-01

    As a kind of supercapacitors, pseudocapacitors have attracted wide attention in recent years. The capacitance of the electrochemical capacitors based on pseudocapacitance arises mainly from redox reactions between electrolytes and active materials. These materials usually have several oxidation states for oxidation and reduction. Many research teams have focused on the development of an alternative material for electrochemical capacitors. Many transition metal oxides have been shown to be suitable as electrode materials of electrochemical capacitors. Among them, vanadium based materials are being developed for this purpose. Vanadium based materials are known as one of the best active materials for high power/energy density electrochemical capacitors due to its outstanding specific capacitance and long cycle life, high conductivity and good electrochemical reversibility. There are different kinds of synthetic methods such as sol-gel hydrothermal/solvothermal method, template method, electrospinning method, atomic layer deposition, and electrodeposition method that have been successfully applied to prepare vanadium based electrode materials. In our review, we give an overall summary and evaluation of the recent progress in the research of vanadium based materials for electrochemical capacitors that include synthesis methods, the electrochemical performances of the electrode materials and the devices.

  6. Materials Science of High-Temperature Superconducting Coated Conductor Materials

    Beasley, M. R

    2007-01-01

    This program was broadly focused on the materials science of high temperature superconducting coated conductors, which are of potential interest for application in electric power systems of interest to the Air Force...

  7. High efficiency diffusion molecular retention tumor targeting.

    Yanyan Guo

    Full Text Available Here we introduce diffusion molecular retention (DMR tumor targeting, a technique that employs PEG-fluorochrome shielded probes that, after a peritumoral (PT injection, undergo slow vascular uptake and extensive interstitial diffusion, with tumor retention only through integrin molecular recognition. To demonstrate DMR, RGD (integrin binding and RAD (control probes were synthesized bearing DOTA (for (111 In(3+, a NIR fluorochrome, and 5 kDa PEG that endows probes with a protein-like volume of 25 kDa and decreases non-specific interactions. With a GFP-BT-20 breast carcinoma model, tumor targeting by the DMR or i.v. methods was assessed by surface fluorescence, biodistribution of [(111In] RGD and [(111In] RAD probes, and whole animal SPECT. After a PT injection, both probes rapidly diffused through the normal and tumor interstitium, with retention of the RGD probe due to integrin interactions. With PT injection and the [(111In] RGD probe, SPECT indicated a highly tumor specific uptake at 24 h post injection, with 352%ID/g tumor obtained by DMR (vs 4.14%ID/g by i.v.. The high efficiency molecular targeting of DMR employed low probe doses (e.g. 25 ng as RGD peptide, which minimizes toxicity risks and facilitates clinical translation. DMR applications include the delivery of fluorochromes for intraoperative tumor margin delineation, the delivery of radioisotopes (e.g. toxic, short range alpha emitters for radiotherapy, or the delivery of photosensitizers to tumors accessible to light.

  8. High Pressure Research on Materials

    example, represents the stress on the x plane in the y direction. There are three .... optical studies and studying compressibility of fluids. 3.2 Opposed ..... [4] G N Peggs, High Pressure Measurement Techniques, Applied Science. Publishers ...

  9. Highly heat removing radiation shielding material

    Asano, Norio; Hozumi, Masahiro.

    1990-01-01

    Organic materials, inorganic materials or metals having excellent radiation shielding performance are impregnated into expanded metal materials, such as Al, Cu or Mg, having high heat conductivity. Further, the porosity of the expanded metals and combination of the expanded metals and the materials to be impregnated are changed depending on the purpose. Further, a plurality of shielding materials are impregnated into the expanded metal of the same kind, to constitute shielding materials. In such shielding materials, impregnated materials provide shielding performance against radiation rays such as neutrons and gamma rays, the expanded metals provide heat removing performance respectively and they act as shielding materials having heat removing performance as a whole. Accordingly, problems of non-informity and discontinuity in the prior art can be dissolved be provide materials having flexibility in view of fabrication work. (T.M.)

  10. Molecular dynamics simulations of melting behavior of alkane as phase change materials slurry

    Rao Zhonghao; Wang Shuangfeng; Wu Maochun; Zhang Yanlai; Li Fuhuo

    2012-01-01

    Highlights: ► The melting behavior of phase change materials slurry was investigated by molecular dynamics simulation method. ► Four different PCM slurry systems including pure water and water/n-nonadecane composite were constructed. ► Amorphous structure and periodic boundary conditions were used in the molecular dynamics simulations. ► The simulated melting temperatures are very close to the published experimental values. - Abstract: The alkane based phase change materials slurry, with high latent heat storage capacity, is effective to enhance the heat transfer rate of traditional fluid. In this paper, the melting behavior of composite phase change materials slurry which consists of n-nonadecane and water was investigated by using molecular dynamics simulation. Four different systems including pure water and water/n-nonadecane composite were constructed with amorphous structure and periodic boundary conditions. The results showed that the simulated density and melting temperature were very close to the published experimental values. Mixing the n-nonadecane into water decreased the mobility but increased the energy storage capacity of composite systems. To describe the melting behavior of alkane based phase change materials slurry on molecular or atomic scale, molecular dynamics simulation is an effective method.

  11. Molecular simulation of adsorption and transport in hierarchical porous materials.

    Coasne, Benoit; Galarneau, Anne; Gerardin, Corine; Fajula, François; Villemot, François

    2013-06-25

    Adsorption and transport in hierarchical porous solids with micro- (~1 nm) and mesoporosities (>2 nm) are investigated by molecular simulation. Two models of hierarchical solids are considered: microporous materials in which mesopores are carved out (model A) and mesoporous materials in which microporous nanoparticles are inserted (model B). Adsorption isotherms for model A can be described as a linear combination of the adsorption isotherms for pure mesoporous and microporous solids. In contrast, adsorption in model B departs from adsorption in pure microporous and mesoporous solids; the inserted microporous particles act as defects, which help nucleate the liquid phase within the mesopore and shift capillary condensation toward lower pressures. As far as transport under a pressure gradient is concerned, the flux in hierarchical materials consisting of microporous solids in which mesopores are carved out obeys the Navier-Stokes equation so that Darcy's law is verified within the mesopore. Moreover, the flow in such materials is larger than in a single mesopore, due to the transfer between micropores and mesopores. This nonzero velocity at the mesopore surface implies that transport in such hierarchical materials involves slippage at the mesopore surface, although the adsorbate has a strong affinity for the surface. In contrast to model A, flux in model B is smaller than in a single mesopore, as the nanoparticles act as constrictions that hinder transport. By a subtle effect arising from fast transport in the mesopores, the presence of mesopores increases the number of molecules in the microporosity in hierarchical materials and, hence, decreases the flow in the micropores (due to mass conservation). As a result, we do not observe faster diffusion in the micropores of hierarchical materials upon flow but slower diffusion, which increases the contact time between the adsorbate and the surface of the microporosity.

  12. Molecular evaluation of genetic variability of wheat elite breeding material

    Brbaklić Ljiljana

    2009-01-01

    Full Text Available Estimation of genetic variability of breeding material is essential for yield improvement in wheat cultivars. Modern techniques based on molecular markers application are more efficient and precise in genetic variability evaluation then conventional methods. Variability of 96 wheat cultivars and lines was analyzed using four microsatellite markers (Gwm11, Gwm428, Psp3200, Psp3071. The markers were chosen according to their potential association with important agronomical traits indicated in the literature. Total of 31 alleles were detected with maximum number of alleles (11 in Xgwm11 locus. The highest polymorphism information content (PIC value (0,831 was found in the locus Xpsp3071. The genotypes were grouped into three subpopulations based on their similarity in the analyzed loci. The results have indicated wide genetic variability of the studied material and possibility of its application in further breeding process after validation of marker-trait association. .

  13. Molecular simulation of polar molecules interaction with MOFs family materials

    De Toni, M.

    2012-01-01

    The topic of this thesis is the adsorption of simple molecular fluids in nano-porous materials. Many industrial processes are based on this phenomenon, including ionic exchange, selective separation and heterogeneous catalysis. I used molecular simulation to study the adsorption properties of polar molecules of industrial interest (CO 2 and H 2 O) in a new class of crystalline microporous hybrid organic-inorganic materials called Metal-Organic Frameworks (MOFs). They have exceptional adsorption properties due to their topological variety and their versatility, allowed by the large range of possibilities offered by organic and coordination chemistry and functionalizations. I first studied the adsorption of CO 2 in a family of materials called IRMOFs, which share the same topology but have different porous volume, in order to characterize the effect of confinement on their adsorption performance. In particular, a general behavior has been highlighted: the critical temperature decreases when the confinement increases. Then, I looked at a recently synthesized cationic MOF called Zn2(CBTACN). After having localized the extra-framework halogen anions in the unit cell of the material, something which was not possible experimentally, I characterized CO 2 adsorption in this system first as a pure gas and then as a component of different mixtures. Finally, I was interested in the hydrothermal stability of MOFs, a crucial issue for their use in industrial applications. I observed the hydration mechanism of system that is analogous to the MOF-5 (IRMOF-0h) and shed light on some collaborative effects of the attack of water that were unknown to in the literature. (author)

  14. Crystal and molecular simulation of high-performance polymers.

    Colquhoun, H M; Williams, D J

    2000-03-01

    Single-crystal X-ray analyses of oligomeric models for high-performance aromatic polymers, interfaced to computer-based molecular modeling and diffraction simulation, have enabled the determination of a range of previously unknown polymer crystal structures from X-ray powder data. Materials which have been successfully analyzed using this approach include aromatic polyesters, polyetherketones, polythioetherketones, polyphenylenes, and polycarboranes. Pure macrocyclic homologues of noncrystalline polyethersulfones afford high-quality single crystals-even at very large ring sizes-and have provided the first examples of a "protein crystallographic" approach to the structures of conventionally amorphous synthetic polymers.

  15. Symposium on high temperature and materials chemistry

    1989-10-01

    This volume contains the written proceedings of the Symposium on High Temperature and Materials Chemistry held in Berkeley, California on October 24--25, 1989. The Symposium was sponsored by the Materials and Chemical Sciences Division of Lawrence Berkeley Laboratory and by the College of Chemistry of the University of California at Berkeley to discuss directions, trends, and accomplishments in the field of high temperature and materials chemistry. Its purpose was to provide a snapshot of high temperature and materials chemistry and, in so doing, to define status and directions

  16. Symposium on high temperature and materials chemistry

    1989-10-01

    This volume contains the written proceedings of the Symposium on High Temperature and Materials Chemistry held in Berkeley, California on October 24--25, 1989. The Symposium was sponsored by the Materials and Chemical Sciences Division of Lawrence Berkeley Laboratory and by the College of Chemistry of the University of California at Berkeley to discuss directions, trends, and accomplishments in the field of high temperature and materials chemistry. Its purpose was to provide a snapshot of high temperature and materials chemistry and, in so doing, to define status and directions.

  17. Application of computational methods to the design and characterisation of porous molecular materials.

    Evans, Jack D; Jelfs, Kim E; Day, Graeme M; Doonan, Christian J

    2017-06-06

    Composed from discrete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

  18. High temperature material characterization and advanced materials development

    Ryu, Woo Seog; Kim, D. H.; Kim, S. H. and others

    2005-03-01

    The study is to characterize the structural materials under the high temperature, one of the most significant environmental factors in nuclear systems. And advanced materials are developed for high temperature and/or low activation in neutron irradiation. Tensile, fatigue and creep properties have been carried out at high temperature to evaluate the mechanical degradation. Irradiation tests were performed using the HANARO. The optimum chemical composition and heat treatment condition were determined for nuclear grade 316NG stainless steel. Nitrogen, aluminum, and tungsten were added for increasing the creep rupture strength of FMS steel. The new heat treatment method was developed to form more stable precipitates. By applying the novel whiskering process, high density SiC/SiC composites with relative density above 90% could be obtained even in a shorter processing time than the conventional CVI process. Material integrated databases are established using data sheets. The databases of 6 kinds of material properties are accessible through the home page of KAERI material division

  19. Nasal Delivery of High Molecular Weight Drugs

    Erdal Cevher

    2009-09-01

    Full Text Available Nasal drug delivery may be used for either local or systemic effects. Low molecular weight drugs with are rapidly absorbed through nasal mucosa. The main reasons for this are the high permeability, fairly wide absorption area, porous and thin endothelial basement membrane of the nasal epithelium. Despite the many advantages of the nasal route, limitations such as the high molecular weight (HMW of drugs may impede drug absorption through the nasal mucosa. Recent studies have focused particularly on the nasal application of HMW therapeutic agents such as peptide-protein drugs and vaccines intended for systemic effects. Due to their hydrophilic structure, the nasal bioavailability of peptide and protein drugs is normally less than 1%. Besides their weak mucosal membrane permeability and enzymatic degradation in nasal mucosa, these drugs are rapidly cleared from the nasal cavity after administration because of mucociliary clearance. There are many approaches for increasing the residence time of drug formulations in the nasal cavity resulting in enhanced drug absorption. In this review article, nasal route and transport mechanisms across the nasal mucosa will be briefly presented. In the second part, current studies regarding the nasal application of macromolecular drugs and vaccines with nanoand micro-particulate carrier systems will be summarised.

  20. Battery designs with high capacity anode materials and cathode materials

    Masarapu, Charan; Anguchamy, Yogesh Kumar; Han, Yongbong; Deng, Haixia; Kumar, Sujeet; Lopez, Herman A.

    2017-10-03

    Improved high energy capacity designs for lithium ion batteries are described that take advantage of the properties of high specific capacity anode active compositions and high specific capacity cathode active compositions. In particular, specific electrode designs provide for achieving very high energy densities. Furthermore, the complex behavior of the active materials is used advantageously in a radical electrode balancing design that significantly reduced wasted electrode capacity in either electrode when cycling under realistic conditions of moderate to high discharge rates and/or over a reduced depth of discharge.

  1. MXene molecular sieving membranes for highly efficient gas separation.

    Ding, Li; Wei, Yanying; Li, Libo; Zhang, Tao; Wang, Haihui; Xue, Jian; Ding, Liang-Xin; Wang, Suqing; Caro, Jürgen; Gogotsi, Yury

    2018-01-11

    Molecular sieving membranes with sufficient and uniform nanochannels that break the permeability-selectivity trade-off are desirable for energy-efficient gas separation, and the arising two-dimensional (2D) materials provide new routes for membrane development. However, for 2D lamellar membranes, disordered interlayer nanochannels for mass transport are usually formed between randomly stacked neighboring nanosheets, which is obstructive for highly efficient separation. Therefore, manufacturing lamellar membranes with highly ordered nanochannel structures for fast and precise molecular sieving is still challenging. Here, we report on lamellar stacked MXene membranes with aligned and regular subnanometer channels, taking advantage of the abundant surface-terminating groups on the MXene nanosheets, which exhibit excellent gas separation performance with H 2 permeability >2200 Barrer and H 2 /CO 2 selectivity >160, superior to the state-of-the-art membranes. The results of molecular dynamics simulations quantitatively support the experiments, confirming the subnanometer interlayer spacing between the neighboring MXene nanosheets as molecular sieving channels for gas separation.

  2. High-temperature materials and structural ceramics

    1990-01-01

    This report gives a survey of research work in the area of high-temperature materials and structural ceramics of the KFA (Juelich Nuclear Research Center). The following topics are treated: (1) For energy facilities: ODS materials for gas turbine blades and heat exchangers; assessment of the remaining life of main steam pipes, material characterization and material stress limits for First-Wall components; metallic and graphitic materials for high-temperature reactors. (2) For process engineering plants: composites for reformer tubes and cracking tubes; ceramic/ceramic joints and metal/ceramic and metal/metal joints; Composites and alloys for rolling bearing and sliding systems up to application temperatures of 1000deg C; high-temperature corrosion of metal and ceramic material; porous ceramic high-temperature filters and moulding coat-mix techniques; electrically conducting ceramic material (superconductors, fuel cells, solid electrolytes); high-temperature light sources (high-temperature chemistry); oil vapor engines with caramic components; ODS materials for components in diesel engines and vehicle gas turbines. (MM) [de

  3. Reference materials for molecular diagnostics: Current achievements and future strategies.

    Jing, Rongrong; Wang, Huimin; Ju, Shaoqing; Cui, Ming

    2018-06-01

    Molecular diagnoses have become more widespread in many areas of laboratory medicine where qualitative or quantitative approaches are used to detect nucleic acids. The increasing number of assay methods and the targets for molecular diagnostics contribute to variability in the test results among clinical laboratories. Thus, reference materials (RMs) are required to enhance the comparability of results. This review focuses on the definition of RMs as well as the production and characteristics of higher order RMs from different organizations and their future strategies. We describe the recent progress in RMs, including the definition of RMs by the Joint Committee for Guides in Metrology, as well as the production and characteristics of higher order RMs by international official bodies. There is an urgent need for RMs in nucleic acid testing, especially higher order RMs. To advance the harmonization and standardization of clinical nucleic acid detection, cooperation between the above organizations is proposed and different approaches to higher order RMs development are also needed. Copyright © 2018 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  4. Preparation of molecularly imprinted polymers simazine as material potentiometric sensor

    Bow Yohandri

    2017-01-01

    Full Text Available Molecular imprinting technology is a promising technique for creating recognition elements for selected compounds and has been successfully applied for synthesis of environmental pollutants such as simazine. Simazine is a pesticide ingredient that is commonly used in agriculture, which has devastating effects on the environment if used excessively. Molecularly imprinted polymer (MIP provides cavities to form a particular space generated by removing the template when the polymer has formed. In this study, MIP using simazine as template had been made by the cooling-heating method and used as a material potentiometric sensor for detecting simazine. A template (simazine was incorporated into a pre-polymerization solution that contains a methacrylic acid as functional monomer, an ethylene glycol dimethacrylate as cross linker, and benzoyl peroxide as initiator. Characterization was performed by scanning electron microscope (SEM and fourier transforms infra-red (FTIR. The FTIR spectra of the MIP showed that the peaks of amine group decrease significantly, indicating that the simazine concentration decreases drastically. Characterization by SEM images showing the broadest pore size distribution with the highest number of pores in the MIP prepared under the heating time of 150 min. The MIPs therefore could be applied as a simazine sensor.

  5. Towards 'selection rules' in the radiation chemistry of molecular materials

    Feldman, V.I.; Inst. of Synthetic Polymetric Materials, Moscow; Moscow State Univ.

    2002-01-01

    Complete text of publication follows. There are a lot of experimental evidences suggesting that the primary radiation-induced events in organic solids and polymers are highly selective and sensitive to conformation, molecular packing, matrix environment, etc. Nevertheless, specific 'selection rules' in the radiation chemistry of molecules in solids are still not established. This contribution presents a review of our recent studies of the radiation damage in organic molecules in low-temperature matrices and polymers aimed at elucidation of basic physical factors controlling selectivity of the primary chemical events. The following aspects will be analyzed: 1. 'Fine tuning' effects in positive hole trapping in rigid systems containing molecular 'traps' with close ionization energy. 2. Selective chemical bond weakening in ionized molecules: experimental and theoretical results. 3. Matrix-assisted and matrix-controlled chemical reactions of ionized molecules in solid media (including the effect of 'matrix-catalysis'). 4. Effect of excess energy on the fate of ionized molecules in solid matrices: the role of intramolecular and intermolecular relaxation. Finally, the problem of experimental and theoretical simulation of the distribution of the radiation-induced events in complex molecular systems and polymers will be addressed

  6. High temperature brazing of reactor materials

    Orlov, A.V.; Nechaev, V.A.; Rybkin, B.V.; Ponimash, I.D.

    1990-01-01

    Application of high-temperature brazing for joining products of such materials as molybdenum, tungsten, zirconium, beryllium, magnesium, nickel and aluminium alloys, graphite ceramics etc. is described. Brazing materials composition and brazed joints properties are presented. A satisfactory strength of brazed joints is detected under reactor operation temperatures and coolant and irradiation effect

  7. Materials for high-level waste containment

    Marsh, G.P.

    1982-01-01

    The function of the high-level radioactive waste container in storage and of a container/overpack combination in disposal is considered. The consequent properties required from potential fabrication materials are discussed. The strategy adopted in selecting containment materials and the experimental programme underway to evaluate them are described. (U.K.)

  8. Silicates materials of high vacuum technology

    Espe, Werner

    2013-01-01

    Materials of High Vacuum Technology, Volume 2: Silicates covers silicate insulators of special importance to vacuum technology. The book discusses the manufacture, composition, and physical and chemical properties of technical glasses, quartz glass, quartzware, vycor glass, ceramic materials, mica, and asbestos.

  9. High-Flux Carbon Molecular Sieve Membranes for Gas Separation.

    Richter, Hannes; Voss, Hartwig; Kaltenborn, Nadine; Kämnitz, Susanne; Wollbrink, Alexander; Feldhoff, Armin; Caro, Jürgen; Roitsch, Stefan; Voigt, Ingolf

    2017-06-26

    Carbon membranes have great potential for highly selective and cost-efficient gas separation. Carbon is chemically stable and it is relative cheap. The controlled carbonization of a polymer coating on a porous ceramic support provides a 3D carbon material with molecular sieving permeation performance. The carbonization of the polymer blend gives turbostratic carbon domains of randomly stacked together sp 2 hybridized carbon sheets as well as sp 3 hybridized amorphous carbon. In the evaluation of the carbon molecular sieve membrane, hydrogen could be separated from propane with a selectivity of 10 000 with a hydrogen permeance of 5 m 3 (STP)/(m 2 hbar). Furthermore, by a post-synthesis oxidative treatment, the permeation fluxes are increased by widening the pores, and the molecular sieve carbon membrane is transformed from a molecular sieve carbon into a selective surface flow carbon membrane with adsorption controlled performance and becomes selective for carbon dioxide. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Chemistry of high-energy materials

    Klapoetke, Thomas M. [Ludwig-Maximilians-Univ., Muenchen (Germany). Dept. of Chemistry; Maryland Univ., College Park, MD (US). Center of Energetic Concepts Development (CECD)

    2011-07-01

    The graduate-level textbook Chemistry of High-Energy Materials provides an introduction to and an overview of primary and secondary (high) explosives as well as propellant charges, rocket propellants and pyrotechnics. After a brief historical overview, the main classes of energetic materials are discussed systematically. Thermodynamic aspects, as far as relevant to energetic materials, are discussed, as well as modern computational approaches to predict performance and sensitivity parameters. The most important performance criteria such as detonation velocity, detonation pressure and heat of explosion, as well as the relevant sensitivity parameters suc as impact and friction sensitivity and electrostatic discharge sensitivity are explored in detail. Modern aspects of chemical synthesis including lead-free primary explosives and high-nitrogen compounds are also included in this book together with a discussion of high-energy materials for future defense needs. The most important goal of this book, based on a lecture course which has now been held at LMU Munich for over 12 years, is to increase knowledge and know-how in the synthesis and safe handling of high-energy materials. Society needs now as much as ever advanced explosives, propellant charges, rocket propellants and pyrotechnics to meet the demands in defense and engineering. This book is first and foremost aimed at advanced students in chemistry, engineering and materials sciences. However, it is also intended to provide a good introduction to the chemistry of energetic materials and chemical defense technology for scientists in the defense industry and government-run defense organizations. (orig.)

  11. Langmuir-Blodgett films of molecular organic materials

    Talham, Daniel R; Yamamoto, Takashi; Meisel, Mark W

    2008-01-01

    Langmuir-Blodgett methods are perhaps the original approach for achieving controlled deposition of organic thin films. Molecules are first organized into a monolayer array on the surface of water before transfer as a monolayer onto solid supports. Molecular monolayers, multilayers, and multilayered heterostructures can be achieved. The capability of exercising such control over thin film assemblies has attracted materials chemists and physicists to develop Langmuir-Blodgett films for studies on organic conductors, magnets, non-linear optics, rectifiers, and intermolecular electron transfer. This article reviews objectives in each of these areas and selects some specific examples from the literature to highlight the state of the art, mostly from the point of view of the chemical systems that are studied. Mixed organic/inorganic hybrid films represent a new direction for Langmuir-Blodgett films in materials science, combining conventional inorganic solid-state phenomena with the properties of the organic networks, and recent examples, taken principally from the authors' work, are highlighted

  12. Recovering method for high level radioactive material

    Fukui, Toshiki

    1998-01-01

    Offgas filters such as of nuclear fuel reprocessing facilities and waste control facilities are burnt, and the burnt ash is melted by heating, and then the molten ashes are brought into contact with a molten metal having a low boiling point to transfer the high level radioactive materials in the molten ash to the molten metal. Then, only the molten metal is evaporated and solidified by drying, and residual high level radioactive materials are recovered. According to this method, the high level radioactive materials in the molten ashes are transferred to the molten metal and separated by the difference of the distribution rate of the molten ash and the molten metal. Subsequently, the molten metal to which the high level radioactive materials are transferred is heated to a temperature higher than the boiling point so that only the molten metal is evaporated and dried to be removed, and residual high level radioactive materials are recovered easily. On the other hand, the molten ash from which the high level radioactive material is removed can be discarded as ordinary industrial wastes as they are. (T.M.)

  13. Materials for high-temperature fuel cells

    Jiang, San Ping; Lu, Max

    2013-01-01

    There are a large number of books available on fuel cells; however, the majority are on specific types of fuel cells such as solid oxide fuel cells, proton exchange membrane fuel cells, or on specific technical aspects of fuel cells, e.g., the system or stack engineering. Thus, there is a need for a book focused on materials requirements in fuel cells. Key Materials in High-Temperature Fuel Cells is a concise source of the most important and key materials and catalysts in high-temperature fuel cells with emphasis on the most important solid oxide fuel cells. A related book will cover key mater

  14. High value carbon materials from PET recycling

    Parra, J.B.; Ania, C.O.; Arenillas, A.; Rubiera, F.; Pis, J.J.

    2004-01-01

    Poly(ethylene) terephthalate (PET), has become one of the major post-consumer plastic waste. In this work special attention was paid to minimising PET residues and to obtain a high value carbon material. Pyrolysis and subsequent activation of PET from post-consumer soft-drink bottles was performed. Activation was carried out at 925 deg. C under CO 2 atmosphere to different burn-off degrees. Textural characterisation of the samples was carried out by performing N 2 adsorption isotherms at -196 deg. C. The obtained carbons materials were mainly microporous, presenting low meso and macroporosity, and apparent BET surface areas of upto 2500 m 2 g -1 . The capacity of these materials for phenol adsorption and PAHs removal from aqueous solutions was measured and compared with that attained with commercial active carbons. Preliminary tests also showed high hydrogen uptake values, as good as the results obtained with high-tech carbon materials

  15. Nanometer and molecular materials: the greatness of the very tiny; Materiales manometricos y moleculares: la grandeza de lo infimo

    Rincon, Marina [Centro de Investigacion en Energia (CIE) de la UNAM, Temixco, Morelos (Mexico)

    2010-07-01

    Some of the materials have been present in our lives for many years, and now appear with unique or improved properties by the fact that they can be manufactured in the nanometer scale; that is, a million times smaller than a millimeter and with geometries that include the nanodots, the nanotubes, the nanowires, to mention a few of them. The most popular is the titanium dioxide (Titania), known by many as the white pigment in paints, sunscreens, cosmetics and others for their null toxicity, low cost and high stability. Strictly speaking, these features are really applicable to the micrometric material (which is a thousand times larger than the nanometer) and it is still to be proven toxicity and stability of the nanometer materials; but it is a fact that the nanometer titania is very popular in a multitude of applications that have to do with catalysis, sensors, and energy conversion and storing. We will also deal with conductive polymers, which are molecular conjugated materials. [Spanish] Algunos de los materiales han estado presentes en nuestras vidas por muchos anos y ahora aparecen con propiedades unicas o mejoradas por el hecho de que se pueden fabricar en la escala de los nanometros; esto es, un millon de veces mas pequenos que un milimetro y con geometrias que comprenden los nanopuntos, los nanotubos, los nanoalambres, por mencionar algunas. El mas popular es el dioxido de titanio (titania), conocido por muchos como el pigmento blanco de las pinturas, filtros solares, cosmeticos y demas, por su nula toxicidad, bajo costo y gran estabilidad. Estrictamente hablando, estas caracteristicas son realmente aplicables al material micrometrico (que es mil veces mas grande que el nanometrico) y todavia esta por probarse la toxicidad y estabilidad de los nanomateriales; pero es un hecho que la titania nanometrica es muy popular en un sinfin de aplicaciones que tienen que ver con catalisis, sensores, y conversion y almacenamiento de energia. Hablaremos tambien de

  16. High temperature materials; Materiaux a hautes temperatures

    NONE

    2003-07-01

    The aim of this workshop is to share the needs of high temperature and nuclear fuel materials for future nuclear systems, to take stock of the status of researches in this domain and to propose some cooperation works between the different research organisations. The future nuclear systems are the very high temperature (850 to 1200 deg. C) gas cooled reactors (GCR) and the molten salt reactors (MSR). These systems include not only the reactor but also the fabrication and reprocessing of the spent fuel. This document brings together the transparencies of 13 communications among the 25 given at the workshop: 1) characteristics and needs of future systems: specifications, materials and fuel needs for fast spectrum GCR and very high temperature GCR; 2) high temperature materials out of neutron flux: thermal barriers: materials, resistance, lifetimes; nickel-base metal alloys: status of knowledge, mechanical behaviour, possible applications; corrosion linked with the gas coolant: knowledge and problems to be solved; super-alloys for turbines: alloys for blades and discs; corrosion linked with MSR: knowledge and problems to be solved; 3) materials for reactor core structure: nuclear graphite and carbon; fuel assembly structure materials of the GCR with fast neutron spectrum: status of knowledge and ceramics and cermets needs; silicon carbide as fuel confinement material, study of irradiation induced defects; migration of fission products, I and Cs in SiC; 4) materials for hydrogen production: status of the knowledge and needs for the thermochemical cycle; 5) technologies: GCR components and the associated material needs: compact exchangers, pumps, turbines; MSR components: valves, exchangers, pumps. (J.S.)

  17. In-situ preparation of functionalized molecular sieve material and a methodology to remove template

    Yadav, Rekha; Ahmed, Maqsood; Singh, Arvind Kumar; Sakthivel, Ayyamperumal

    2016-03-01

    A series of diaminosilane-functionalized silicoaluminophosphate molecular sieve (SAPO-37) was prepared by in-situ synthesis, and a novel method was developed for the selective removal of structure directing agent (SDA)/template from the functionalized SAPO-37.The complete removal of the SDA was evident according to FT-IR, TGA, 13C MAS-NMR and elemental analysis. The developed method was found to be efficient for removal of template from microporous molecular sieve viz., SAPO-37 and can be applied for other microporous molecular sieves such as SAPO-5, SAPO-40, etc. The powder XRD pattern of the template-removed samples showed a highly crystalline SAPO-37 phase. Argentometric titration revealed that more than 90% of diamine functionality exposed on the surface was accessible for catalytic applications. The resultant materials showed promising activity for ring opening of epoxide with aniline to yield β-amino-alcohol.

  18. In-situ preparation of functionalized molecular sieve material and a methodology to remove template.

    Yadav, Rekha; Ahmed, Maqsood; Singh, Arvind Kumar; Sakthivel, Ayyamperumal

    2016-03-10

    A series of diaminosilane-functionalized silicoaluminophosphate molecular sieve (SAPO-37) was prepared by in-situ synthesis, and a novel method was developed for the selective removal of structure directing agent (SDA)/template from the functionalized SAPO-37.The complete removal of the SDA was evident according to FT-IR, TGA, (13)C MAS-NMR and elemental analysis. The developed method was found to be efficient for removal of template from microporous molecular sieve viz., SAPO-37 and can be applied for other microporous molecular sieves such as SAPO-5, SAPO-40, etc. The powder XRD pattern of the template-removed samples showed a highly crystalline SAPO-37 phase. Argentometric titration revealed that more than 90% of diamine functionality exposed on the surface was accessible for catalytic applications. The resultant materials showed promising activity for ring opening of epoxide with aniline to yield β-amino-alcohol.

  19. Si Functionalization With Dye Molecular as Light-Harvesting Material

    Nurul Aqidah Mohd Sinin; Mohd Adib Ibrahim; Mohd Asri Mat Teridi; Norasikin Ahmad Ludin; Suhaila Sepeai; Kamaruzzaman Sopian

    2015-01-01

    The surface plays an important role in thin silicon solar cells, especially with regard to the surface state and interface electronic properties that influence the electron and hole to recombine. In order to keep the recombination loss at a tolerable minimum and avoid an unacceptably large efficiency loss when moving towards thinner silicon materials, the surface must be electronically well passivated. Passivation is the most significant step for the functionalization of silicon. In this study, Si functionalization with a dye molecule might increase the absorption of light that acts as light-harvesting material on the silicon surface. Two types of dye molecular were used; DiL (λ_p_e_a_k = 549 nm) and DiO (λ_p_e_a_k = 484 nm). Both dyes were deposited using a spin-coating technique. These dye layers on the silicon surface were characterized using a Kelvin probe (KP) and photoluminescence (PL) spectroscopy. A different mechanism of slow charge trapping and detrapping was observed using KP measurement. A lifetime decay was observed that indicated a slow process of charge detrapping, owing to light trapping inside the dye/ SiNW interface, with a slow process for an equilibrium to establish between the surface states and the space charge region. An average lifetime of the entire fluorescence decay process was recorded at about 1.24 ns (DiO) and 0.22 ns (DiL), using PL spectroscopy. We show conclusively that these two types of dye can be used as light absorbers, in order to improve the surface properties of the silicon. (author)

  20. Moisture buffering capacity of highly absorbing materials

    Cerolini, S.; D' Orazio, M.; Stazi, A. [Department of Architecture, Construction and Structures (DACS), Faculty of Engineering, Polytechnic University of Marche, Via Brecce Bianche, 60100 Ancona (Italy); Di Perna, C. [Department of Energetics, Faculty of Engineering, Polytechnic University of Marche, Via Brecce Bianche, 60100 Ancona (Italy)

    2009-02-15

    This research investigates the possibility to use highly absorbing materials to dampen indoor RH% variations. The practical MBV of sodium polyacrylate, cellulose-based material, perlite and gypsum is evaluated for a daily cyclic exposure that alternates high (75%) and low (33%) RH% levels for 8 h and 16 h, respectively. The adjustment velocity to RH% variations and the presence of hysteretic phenomena are also presented. The cellulose-based material proves to be the most suitable for moisture buffering applications. Starting from this material's properties, the effect of thickness, vapour resistance factor ({mu}) and mass surface exchange coefficient (Z{sub v}) on sorption capacity is evaluated by the use of a numerical model. (author)

  1. Molecular Dynamic Simulations of Nanostructured Ceramic Materials on Parallel Computers

    Vashishta, Priya; Kalia, Rajiv

    2005-01-01

    Large-scale molecular-dynamics (MD) simulations have been performed to gain insight into: (1) sintering, structure, and mechanical behavior of nanophase SiC and SiO2; (2) effects of dynamic charge transfers on the sintering of nanophase TiO2; (3) high-pressure structural transformation in bulk SiC and GaAs nanocrystals; (4) nanoindentation in Si3N4; and (5) lattice mismatched InAs/GaAs nanomesas. In addition, we have designed a multiscale simulation approach that seamlessly embeds MD and quantum-mechanical (QM) simulations in a continuum simulation. The above research activities have involved strong interactions with researchers at various universities, government laboratories, and industries. 33 papers have been published and 22 talks have been given based on the work described in this report

  2. Research on harmonized molecular materials; Bunshi kyocho zairyo ni kansuru chosa kenkyu

    NONE

    1996-03-01

    Harmonized molecular materials (HMM) were researched to create functional materials adaptable to needs such as environmental harmony and high-efficient conversion in post-industrial society and aging society. Superior mechanisms function efficiently in organisms for perception, transmission and processing of information, and transport and conversion of substances. These functions are caused by harmonization between organic molecules, or organic molecule and metal or inorganic substance. HMM is a key substance to realize these functions similar to those of organisms artificially. It is the purpose of this research to develop HMMs, reform production process by innovating separation and conversion technologies, and finally realize molecular chemical plants. This research also develops high-efficient devices to contribute to the information society, and progresses the industry of bio-functional materials such as high-sensitive bio-sensor. The functions, applications and creation technologies of three kinds of HMM such as assembly, mesophase and microporous materials were researched in fiscal 1995. 956 refs., 128 figs., 13 tabs.

  3. Molecularly imprinted hydrogels as functional active packaging materials.

    Benito-Peña, Elena; González-Vallejo, Victoria; Rico-Yuste, Alberto; Barbosa-Pereira, Letricia; Cruz, José Manuel; Bilbao, Ainhoa; Alvarez-Lorenzo, Carmen; Moreno-Bondi, María Cruz

    2016-01-01

    This paper describes the synthesis of novel molecularly imprinted hydrogels (MIHs) for the natural antioxidant ferulic acid (FA), and their application as packaging materials to prevent lipid oxidation of butter. A library of MIHs was synthesized using a synthetic surrogate of FA, 3-(4-hydroxy-3-methoxyphenyl)propionic acid (HFA), as template molecule, ethyleneglycol dimethacrylate (EDMA) as cross-linker, and 1-allylpiperazine (1-ALPP) or 2-(dimethylamino)ethyl methacrylate (DMAEMA), in combination with 2-hydroxyethyl methacrylate (HEMA) as functional monomers, at different molar concentrations. The DMAEMA/HEMA-based MIHs showed the greatest FA loading capacity, while the 1-ALLP/HEMA-based polymers exhibited the highest imprinting effect. During cold storage, FA-loaded MIHs protected butter from oxidation and led to TBARs values that were approximately half those of butter stored without protection and 25% less than those recorded for butter covered with hydrogels without FA, potentially extending the shelf life of butter. Active packaging is a new field of application for MIHs with great potential in the food industry. Copyright © 2015 Elsevier Ltd. All rights reserved.

  4. Magnetic and Superconducting Materials at High Pressures

    Struzhkin, Viktor V. [Carnegie Inst. of Washington, Washington, DC (United States)

    2015-03-24

    The work concentrates on few important tasks in enabling techniques for search of superconducting compressed hydrogen compounds and pure hydrogen, investigation of mechanisms of high-Tc superconductivity, and exploring new superconducting materials. Along that route we performed several challenging tasks, including discovery of new forms of polyhydrides of alkali metal Na at very high pressures. These experiments help us to establish the experimental environment that will provide important information on the high-pressure properties of hydrogen-rich compounds. Our recent progress in RIXS measurements opens a whole field of strongly correlated 3d materials. We have developed a systematic approach to measure major electronic parameters, like Hubbard energy U, and charge transfer energy Δ, as function of pressure. This technique will enable also RIXS studies of magnetic excitations in iridates and other 5d materials at the L edge, which attract a lot of interest recently. We have developed new magnetic sensing technique based on optically detected magnetic resonance from NV centers in diamond. The technique can be applied to study superconductivity in high-TC materials, to search for magnetic transitions in strongly correlated and itinerant magnetic materials under pressure. Summary of Project Activities; development of high-pressure experimentation platform for exploration of new potential superconductors, metal polyhydrides (including newly discovered alkali metal polyhydrides), and already known superconductors at the limit of static high-pressure techniques; investigation of special classes of superconducting compounds (high-Tc superconductors, new superconducting materials), that may provide new fundamental knowledge and may prove important for application as high-temperature/high-critical parameter superconductors; investigation of the pressure dependence of superconductivity and magnetic/phase transformations in 3d transition metal compounds, including

  5. High Speed Dynamics in Brittle Materials

    Hiermaier, Stefan

    2015-06-01

    Brittle Materials under High Speed and Shock loading provide a continuous challenge in experimental physics, analysis and numerical modelling, and consequently for engineering design. The dependence of damage and fracture processes on material-inherent length and time scales, the influence of defects, rate-dependent material properties and inertia effects on different scales make their understanding a true multi-scale problem. In addition, it is not uncommon that materials show a transition from ductile to brittle behavior when the loading rate is increased. A particular case is spallation, a brittle tensile failure induced by the interaction of stress waves leading to a sudden change from compressive to tensile loading states that can be invoked in various materials. This contribution highlights typical phenomena occurring when brittle materials are exposed to high loading rates in applications such as blast and impact on protective structures, or meteorite impact on geological materials. A short review on experimental methods that are used for dynamic characterization of brittle materials will be given. A close interaction of experimental analysis and numerical simulation has turned out to be very helpful in analyzing experimental results. For this purpose, adequate numerical methods are required. Cohesive zone models are one possible method for the analysis of brittle failure as long as some degree of tension is present. Their recent successful application for meso-mechanical simulations of concrete in Hopkinson-type spallation tests provides new insight into the dynamic failure process. Failure under compressive loading is a particular challenge for numerical simulations as it involves crushing of material which in turn influences stress states in other parts of a structure. On a continuum scale, it can be modeled using more or less complex plasticity models combined with failure surfaces, as will be demonstrated for ceramics. Models which take microstructural

  6. Molecular simulation of capillary phase transitions in flexible porous materials

    Shen, Vincent K.; Siderius, Daniel W.; Mahynski, Nathan A.

    2018-03-01

    We used flat-histogram sampling Monte Carlo to study capillary phase transitions in deformable adsorbent materials. Specifically, we considered a pure adsorbate fluid below its bulk critical temperature within a slit pore of variable pore width. The instantaneous pore width is dictated by a number of factors, such as adsorbate loading, reservoir pressure, fluid-wall interaction, and bare adsorbent properties. In the slit pores studied here, the bare adsorbent free energy was assumed to be biparabolic, consisting of two preferential pore configurations, namely, the narrow pore and the large pore configurations. Four distinct phases could be found in the adsorption isotherms. We found a low-pressure phase transition, driven primarily by capillary condensation/evaporation and accompanied by adsorbent deformation in response. The deformation can be a relatively small contraction/expansion as seen in elastic materials, or a large-scale structural transformation of the adsorbent. We also found a high-pressure transition driven by excluded volume effects, which tends to expand the material and thus results in a large-scale structural transformation of the adsorbent. The adsorption isotherms and osmotic free energies can be rationalized by considering the relative free energy differences between the basins of the bare adsorbent free energy.

  7. When biomolecules meet graphene: from molecular level interactions to material design and applications.

    Li, Dapeng; Zhang, Wensi; Yu, Xiaoqing; Wang, Zhenping; Su, Zhiqiang; Wei, Gang

    2016-12-01

    Graphene-based materials have attracted increasing attention due to their atomically-thick two-dimensional structures, high conductivity, excellent mechanical properties, and large specific surface areas. The combination of biomolecules with graphene-based materials offers a promising method to fabricate novel graphene-biomolecule hybrid nanomaterials with unique functions in biology, medicine, nanotechnology, and materials science. In this review, we focus on a summarization of the recent studies in functionalizing graphene-based materials using different biomolecules, such as DNA, peptides, proteins, enzymes, carbohydrates, and viruses. The different interactions between graphene and biomolecules at the molecular level are demonstrated and discussed in detail. In addition, the potential applications of the created graphene-biomolecule nanohybrids in drug delivery, cancer treatment, tissue engineering, biosensors, bioimaging, energy materials, and other nanotechnological applications are presented. This review will be helpful to know the modification of graphene with biomolecules, understand the interactions between graphene and biomolecules at the molecular level, and design functional graphene-based nanomaterials with unique properties for various applications.

  8. Materials for high temperature reactor vessels

    Buenaventura Pouyfaucon, A.

    2004-01-01

    Within the 5th Euraton Framework Programme, a big effort is being made to promote and consolidate the development of the High Temperature Reactor (HTR). Empresarios Agrupados is participating in this project and among others, also forms part of the HTR-M project Materials for HTRs. This paper summarises the work carried out by Empresarios Agrupados regarding the material selection of the HTR Reactor Pressure Vessel (RPV). The possible candidate materials and the most promising ones are discussed. Design aspects such as the RPV sensitive zones and material damage mechanisms are considered. Finally, the applicability of the existing design Codes and Standards for the design of the HTR RPV is also discussed. (Author)

  9. Materials corrosion and protection at high temperatures

    Balbaud, F.; Desgranges, Clara; Martinelli, Laure; Rouillard, Fabien; Duhamel, Cecile; Marchetti, Loic; Perrin, Stephane; Molins, Regine; Chevalier, S.; Heintz, O.; David, N.; Fiorani, J.M.; Vilasi, M.; Wouters, Y.; Galerie, A.; Mangelinck, D.; Viguier, B.; Monceau, D.; Soustelle, M.; Pijolat, M.; Favergeon, J.; Brancherie, D.; Moulin, G.; Dawi, K.; Wolski, K.; Barnier, V.; Rebillat, F.; Lavigne, O.; Brossard, J.M.; Ropital, F.; Mougin, J.

    2011-01-01

    This book was made from the lectures given in 2010 at the thematic school on 'materials corrosion and protection at high temperatures'. It gathers the contributions from scientists and engineers coming from various communities and presents a state-of-the-art of the scientific and technological developments concerning the behaviour of materials at high temperature, in aggressive environments and in various domains (aerospace, nuclear, energy valorization, and chemical industries). It supplies pedagogical tools to grasp high temperature corrosion thanks to the understanding of oxidation mechanisms. It proposes some protection solutions for materials and structures. Content: 1 - corrosion costs; macro-economical and metallurgical approach; 2 - basic concepts of thermo-chemistry; 3 - introduction to the Calphad (calculation of phase diagrams) method; 4 - use of the thermodynamic tool: application to pack-cementation; 5 - elements of crystallography and of real solids description; 6 - diffusion in solids; 7 - notions of mechanics inside crystals; 8 - high temperature corrosion: phenomena, models, simulations; 9 - pseudo-stationary regime in heterogeneous kinetics; 10 - nucleation, growth and kinetic models; 11 - test experiments in heterogeneous kinetics; 12 - mechanical aspects of metal/oxide systems; 13 - coupling phenomena in high temperature oxidation; 14 - other corrosion types; 15 - methods of oxidized surfaces analysis at micro- and nano-scales; 16 - use of SIMS in the study of high temperature corrosion of metals and alloys; 17 - oxidation of ceramics and of ceramic matrix composite materials; 18 - protective coatings against corrosion and oxidation; 19 - high temperature corrosion in the 4. generation of nuclear reactor systems; 20 - heat exchangers corrosion in municipal waste energy valorization facilities; 21 - high temperature corrosion in oil refining and petrochemistry; 22 - high temperature corrosion in new energies industry. (J.S.)

  10. Thermally modulated nano-trampoline material as smart skin for gas molecular mass detection

    Xia, Hua

    2012-06-01

    Conventional multi-component gas analysis is based either on laser spectroscopy, laser and photoacoustic absorption at specific wavelengths, or on gas chromatography by separating the components of a gas mixture primarily due to boiling point (or vapor pressure) differences. This paper will present a new gas molecular mass detection method based on thermally modulated nano-trampoline material as smart skin for gas molecular mass detection by fiber Bragg grating-based gas sensors. Such a nanomaterial and fiber Bragg grating integrated sensing device has been designed to be operated either at high-energy level (highly thermal strained status) or at low-energy level (low thermal strained status). Thermal energy absorption of gas molecular trigs the sensing device transition from high-thermal-energy status to low-thermal- energy status. Experiment has shown that thermal energy variation due to gas molecular thermal energy absorption is dependent upon the gas molecular mass, and can be detected by fiber Bragg resonant wavelength shift with a linear function from 17 kg/kmol to 32 kg/kmol and a sensitivity of 0.025 kg/kmol for a 5 micron-thick nano-trampoline structure and fiber Bragg grating integrated gas sensing device. The laboratory and field validation data have further demonstrated its fast response characteristics and reliability to be online gas analysis instrument for measuring effective gas molecular mass from single-component gas, binary-component gas mixture, and multi-gas mixture. The potential industrial applications include fouling and surge control for gas charge centrifugal compressor ethylene production, gas purity for hydrogen-cooled generator, gasification for syngas production, gasoline/diesel and natural gas fuel quality monitoring for consumer market.

  11. High-energy ion implantation of materials

    Williams, J.M.

    1991-11-01

    High-energy ion implantation is an extremely flexible type of surface treatment technique, in that it offers the possibility of treating almost any type of target material or product with ions of almost any chemical species, or combinations of chemical species. In addition, ion implantations can be combined with variations in temperature during or after ion implantation. As a result, the possibility of approaching a wide variety of surface-related materials science problems exists with ion implantation. This paper will outline factors pertinent to application of high-energy ion implantation to surface engineering problems. This factors include fundamental advantages and limitations, economic considerations, present and future equipment, and aspects of materials science

  12. Molecular Beam Epitaxy of lithium niobium oxide multifunctional materials

    Tellekamp, M. Brooks; Shank, Joshua C.; Doolittle, W. Alan

    2017-04-01

    The role of stoichiometry and growth temperature in the preferential nucleation of material phases in the Li-Nb-O family are explored yielding an empirical growth phase diagram. It is shown that while single parameter variation often produces multi-phase films, combining substrate temperature control with the previously published lithium flux limited growth allows the repeatable growth of high quality single crystalline films of many different oxide phases. Higher temperatures (800-1050 °C) than normally used in MBE were necessary to achieve high quality materials. At these temperatures the desorption of surface species is shown to play an important role in film composition. Using this method single phase films of NbO, NbO2, LiNbO2, Li3NbO4, LiNbO3, and LiNb3O8 have been achieved in the same growth system, all on c-plane sapphire. Finally, the future of these films in functional oxide heterostructures is briefly discussed.

  13. High Flux Materials Testing Reactor (HFR), Petten

    1975-09-01

    After conversion to burnable poison fuel elements, the High Flux Materials Testing Reactor (HFR) Petten (Netherlands), operated through 1974 for 280 days at 45 MW. Equipment for irradiation experiments has been replaced and extended. The average annual occupation by experiments was 55% as compared to 38% in 1973. Work continued on thirty irradiation projects and ten development activities

  14. High-entropy alloys as high-temperature thermoelectric materials

    Shafeie, Samrand [Surface and Microstructure Engineering Group, Materials and Manufacturing Technology, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Department of Chemistry and Chemical Engineering, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Guo, Sheng, E-mail: sheng.guo@chalmers.se [Surface and Microstructure Engineering Group, Materials and Manufacturing Technology, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Hu, Qiang [Institute of Applied Physics, Jiangxi Academy of Sciences, Nanchang 330029 (China); Fahlquist, Henrik [Bruker AXS Nordic AB, 17067 Solna (Sweden); Erhart, Paul [Department of Applied Physics, Chalmers University of Technology, SE-41296 Gothenburg (Sweden); Palmqvist, Anders, E-mail: anders.palmqvist@chalmers.se [Department of Chemistry and Chemical Engineering, Chalmers University of Technology, SE-41296 Gothenburg (Sweden)

    2015-11-14

    Thermoelectric (TE) generators that efficiently recycle a large portion of waste heat will be an important complementary energy technology in the future. While many efficient TE materials exist in the lower temperature region, few are efficient at high temperatures. Here, we present the high temperature properties of high-entropy alloys (HEAs), as a potential new class of high temperature TE materials. We show that their TE properties can be controlled significantly by changing the valence electron concentration (VEC) of the system with appropriate substitutional elements. Both the electrical and thermal transport properties in this system were found to decrease with a lower VEC number. Overall, the large microstructural complexity and lower average VEC in these types of alloys can potentially be used to lower both the total and the lattice thermal conductivity. These findings highlight the possibility to exploit HEAs as a new class of future high temperature TE materials.

  15. Dielectric characterization of high-performance spaceflight materials

    Kleppe, Nathan; Nurge, Mark A.; Bowler, Nicola

    2015-03-01

    As commercial space travel increases, the need for reliable structural health monitoring to predict possible weaknesses or failures of structural materials also increases. Monitoring of these materials can be done through the use of dielectric spectroscopy by comparing permittivity or conductivity measurements performed on a sample in use to that of a pristine sample from 100 μHz to 3 GHz. Fluctuations in these measured values or of the relaxation frequencies, if present, can indicate chemical or physical changes occurring within the material and the possible need for maintenance/replacement. In this work, we establish indicative trends that occur due to changes in dielectric spectra during accelerated aging of various high-performance polymeric materials: ethylene vinyl alcohol (EVOH), Poly (ether ether ketone) (PEEK), polyphenylene sulfide (PPS), and ultra-high molecular weight polyethylene (UHMWPE). Uses for these materials range from electrical insulation and protective coatings to windows and air- or space-craft parts that may be subject to environmental damage over long-term operation. Samples were prepared by thermal exposure and, separately, by ultraviolet/water-spray cyclic aging. The aged samples showed statistically-significant trends of either increasing or decreasing real or imaginary permittivity values, relaxation frequencies, conduction or the appearance of new relaxation modes. These results suggest that dielectric testing offers the possibility of nondestructive evaluation of the extent of age-related degradation in these materials.

  16. PETIs as High-Temperature Resin-Transfer-Molding Materials

    Connell, John N.; Smith, Joseph G., Jr.; Hergenrother, Paul M.

    2005-01-01

    Compositions of, and processes for fabricating, high-temperature composite materials from phenylethynyl-terminated imide (PETI) oligomers by resin-transfer molding (RTM) and resin infusion have been developed. Composites having a combination of excellent mechanical properties and long-term high-temperature stability have been readily fabricated. These materials are particularly useful for the fabrication of high-temperature structures for jet-engine components, structural components on highspeed aircraft, spacecraft, and missiles. Phenylethynyl-terminated amide acid oligomers that are precursors of PETI oligomers are easily made through the reaction of a mixture of aromatic diamines with aromatic dianhydrides at high stoichiometric offsets and 4-phenylethynylphthalic anhydride (PEPA) as an end-capper in a polar solvent such as N-methylpyrrolidinone (NMP). These oligomers are subsequently cyclodehydrated -- for example, by heating the solution in the presence of toluene to remove the water by azeotropic distillation to form low-molecular-weight imide oligomers. More precisely, what is obtained is a mixture of PETI oligomeric species, spanning a range of molecular weights, that exhibits a stable melt viscosity of less than approximately 60 poise (and generally less than 10 poise) at a temperature below 300 deg C. After curing of the oligomers at a temperature of 371 deg C, the resulting polymer can have a glass-transition temperature (Tg) as high as 375 C, the exact value depending on the compositions.

  17. Materials for High-Temperature Catalytic Combustion

    Ersson, Anders

    2003-04-01

    Catalytic combustion is an environmentally friendly technique to combust fuels in e.g. gas turbines. Introducing a catalyst into the combustion chamber of a gas turbine allows combustion outside the normal flammability limits. Hence, the adiabatic flame temperature may be lowered below the threshold temperature for thermal NO{sub X} formation while maintaining a stable combustion. However, several challenges are connected to the application of catalytic combustion in gas turbines. The first part of this thesis reviews the use of catalytic combustion in gas turbines. The influence of the fuel has been studied and compared over different catalyst materials. The material section is divided into two parts. The first concerns bimetallic palladium catalysts. These catalysts showed a more stable activity compared to their pure palladium counterparts for methane combustion. This was verified both by using an annular reactor at ambient pressure and a pilot-scale reactor at elevated pressures and flows closely resembling the ones found in a gas turbine combustor. The second part concerns high-temperature materials, which may be used either as active or washcoat materials. A novel group of materials for catalysis, i.e. garnets, has been synthesised and tested in combustion of methane, a low-heating value gas and diesel fuel. The garnets showed some interesting abilities especially for combustion of low-heating value, LHV, gas. Two other materials were also studied, i.e. spinels and hexa aluminates, both showed very promising thermal stability and the substituted hexa aluminates also showed a good catalytic activity. Finally, deactivation of the catalyst materials was studied. In this part the sulphur poisoning of palladium, platinum and the above-mentioned complex metal oxides has been studied for combustion of a LHV gas. Platinum and surprisingly the garnet were least deactivated. Palladium was severely affected for methane combustion while the other washcoat materials were

  18. High value carbon materials from PET recycling

    Parra, J.B.; Ania, C.O.; Arenillas, A.; Rubiera, F.; Pis, J.J

    2004-11-15

    Poly(ethylene) terephthalate (PET), has become one of the major post-consumer plastic waste. In this work special attention was paid to minimising PET residues and to obtain a high value carbon material. Pyrolysis and subsequent activation of PET from post-consumer soft-drink bottles was performed. Activation was carried out at 925 deg. C under CO{sub 2} atmosphere to different burn-off degrees. Textural characterisation of the samples was carried out by performing N{sub 2} adsorption isotherms at -196 deg. C. The obtained carbons materials were mainly microporous, presenting low meso and macroporosity, and apparent BET surface areas of upto 2500 m{sup 2} g{sup -1}. The capacity of these materials for phenol adsorption and PAHs removal from aqueous solutions was measured and compared with that attained with commercial active carbons. Preliminary tests also showed high hydrogen uptake values, as good as the results obtained with high-tech carbon materials.

  19. Molecular simulation strategy for mechanical modeling of amorphous/porous low-dielectric constant materials

    Yuan, C.A.; Sluis, van der O.; Zhang, G.Q.; Ernst, L.J.; Driel, van W.D.; Flower, A.E.; Silfhout, van R.B.R.

    2008-01-01

    We propose an amorphous/porous molecular connection network generation algorithm for simulating the material stiffness of a low-k material (SiOC:H). Based on a given concentration of the basic building blocks, this algorithm will generate an approximate and large amorphous network. The molecular

  20. High Temperature Materials Interim Data Qualification Report

    Lybeck, Nancy

    2010-01-01

    Projects for the very high temperature reactor (VHTR) Technology Development Office provide data in support of Nuclear Regulatory Commission licensing of the VHTR. Fuel and materials to be used in the reactor are tested and characterized to quantify performance in high temperature and high fluence environments. The VHTR program has established the NGNP Data Management and Analysis System (NDMAS) to ensure that VHTR data are qualified for use, stored in a readily accessible electronic form, and analyzed to extract useful results. This document focuses on the first NDMAS objective. It describes the High Temperature Materials characterization data stream, the processing of these data within NDMAS, and reports the interim FY2010 qualification status of the data. Data qualification activities within NDMAS for specific types of data are determined by the data qualification category assigned by the data generator. The High Temperature Materials data are being collected under NQA-1 guidelines, and will be qualified data. For NQA-1 qualified data, the qualification activities include: (1) capture testing, to confirm that the data stored within NDMAS are identical to the raw data supplied, (2) accuracy testing to confirm that the data are an accurate representation of the system or object being measured, and (3) documenting that the data were collected under an NQA-1 or equivalent Quality Assurance program. Currently, data from two test series within the High Temperature Materials data stream have been entered into the NDMAS vault: (1) Tensile Tests for Sm (i.e., Allowable Stress) Confirmatory Testing - 1,403,994 records have been inserted into the NDMAS database. Capture testing is in process. (2) Creep-Fatigue Testing to Support Determination of Creep-Fatigue Interaction Diagram - 918,854 records have been processed and inserted into the NDMAS database. Capture testing is in process.

  1. Pathways to Structure-Property Relationships of Peptide-Materials Interfaces: Challenges in Predicting Molecular Structures.

    Walsh, Tiffany R

    2017-07-18

    challenges in their successful application to model the biotic-abiotic interface, related to several factors. For instance, simulations require a plausible description of the chemistry and the physics of the interface, which comprises two very different states of matter, in the presence of liquid water. Also, it is essential that the conformational ensemble be comprehensively characterized under these conditions; this is especially challenging because intrinsically disordered peptides do not typically admit one single structure or set of structures. Moreover, a plausible structural model of the substrate is required, which may require a high level of detail, even for single-element materials such as Au surfaces or graphene. Developing and applying strategies to make credible predictions of the conformational ensemble of adsorbed peptides and using these to construct structure-property relationships of these interfaces have been the goals of our efforts. We have made substantial progress in developing interatomic potentials for these interfaces and adapting advanced conformational sampling approaches for these purposes. This Account summarizes our progress in the development and deployment of interfacial force fields and molecular simulation techniques for the purpose of elucidating these insights at biomolecule-materials interfaces, using examples from our laboratories ranging from noble-metal interfaces to graphitic substrates (including carbon nanotubes and graphene) and oxide materials (such as titania). In addition to the well-established application areas of plasmonic materials, biosensing, and the production of medical implant materials, we outline new directions for this field that have the potential to bring new advances in areas such as energy materials and regenerative medicine.

  2. Multiresolution molecular mechanics: Surface effects in nanoscale materials

    Yang, Qingcheng, E-mail: qiy9@pitt.edu; To, Albert C., E-mail: albertto@pitt.edu

    2017-05-01

    Surface effects have been observed to contribute significantly to the mechanical response of nanoscale structures. The newly proposed energy-based coarse-grained atomistic method Multiresolution Molecular Mechanics (MMM) (Yang, To (2015), ) is applied to capture surface effect for nanosized structures by designing a surface summation rule SR{sup S} within the framework of MMM. Combined with previously proposed bulk summation rule SR{sup B}, the MMM summation rule SR{sup MMM} is completed. SR{sup S} and SR{sup B} are consistently formed within SR{sup MMM} for general finite element shape functions. Analogous to quadrature rules in finite element method (FEM), the key idea to the good performance of SR{sup MMM} lies in that the order or distribution of energy for coarse-grained atomistic model is mathematically derived such that the number, position and weight of quadrature-type (sampling) atoms can be determined. Mathematically, the derived energy distribution of surface area is different from that of bulk region. Physically, the difference is due to the fact that surface atoms lack neighboring bonding. As such, SR{sup S} and SR{sup B} are employed for surface and bulk domains, respectively. Two- and three-dimensional numerical examples using the respective 4-node bilinear quadrilateral, 8-node quadratic quadrilateral and 8-node hexahedral meshes are employed to verify and validate the proposed approach. It is shown that MMM with SR{sup MMM} accurately captures corner, edge and surface effects with less 0.3% degrees of freedom of the original atomistic system, compared against full atomistic simulation. The effectiveness of SR{sup MMM} with respect to high order element is also demonstrated by employing the 8-node quadratic quadrilateral to solve a beam bending problem considering surface effect. In addition, the introduced sampling error with SR{sup MMM} that is analogous to numerical integration error with quadrature rule in FEM is very small. - Highlights:

  3. Preparation and Gas Adsorption of Porous Materials from Molecular Precursors

    Hu, Xinming

    with bimodal porosity are produced via cyclotrimerization of two aromatic tetranitriles and in situ carbonization in molten ZnCl2. The carbonization occurs by decomposition of triazine rings, which results in complete loss of nitrogen and formation of substantial mesopores. The resulting materials possess...... surface areas above 1200 m2 g−1 and exhibit exceptionally high H2 uptake (up to 2.34 wt% at 77 K and 1 bar) but low CO2 uptake capacity. In Chapter 4, a nitrogen-rich porous carbon is prepared via cyclotrimerization of a perfluorinated aromatic nitrile and in situ carbonization in molten ZnCl2......), and H2 (2.0 wt%, 77 K and 1.0 bar). Chapters 5, 6, and 7 deal with the construction of triazatriangulenium (TATA)-based ionic porous frameworks. A variety of polycondensation reactions have been applied, but only FeCl3-promoted oxidative polymerization of thiophene-/carbazolefunctionalized TATAs...

  4. Materials for high vacuum technology, an overview

    Sgobba, Stefano

    2007-01-01

    In modern accelerators stringent requirements are placed on materials of vacuum systems. Their physical and mechanical properties, machinability, weldability or brazeability are key parameters. Adequate strength, ductility, magnetic properties at room as well as low temperatures are important factors for vacuum systems of accelerators working at cryogenic temperatures, such as the Large Hadron Collider (LHC) under construction at CERN. In addition, baking or activation of Non-Evaporable Getters (NEG) at high temperatures impose specific choices of material grades of suitable tensile and creep properties in a large temperature range. Today, stainless steels are the dominant materials of vacuum constructions. Their metallurgy is extensively treated. The reasons for specific requirements in terms of metallurgical processes are detailed, in view of obtaining adequate purity, inclusion cleanliness, and fineness of the microstructure. In many cases these requirements are crucial to guarantee the final leak tightnes...

  5. Thermal conductivity of highly porous mullite material

    Barea, Rafael; Osendi, Maria Isabel; Ferreira, Jose M.F.; Miranzo, Pilar

    2005-01-01

    The thermal diffusivity of highly porous mullite materials (35-60 vol.% porosity) has been measured up to 1000 deg C by the laser flash method. These materials were fabricated by a direct consolidation method based on the swelling properties of starch granules in concentrated aqueous suspensions and showed mainly spherical shaped pores of about 30 μm in diameter. From the point of view of heat conduction, they behave as a bi-phase material of voids dispersed in the continuous mullite matrix. The temperature dependence of thermal conductivity for the different porosities was modeled by a simple equation that considers the contribution to heat conduction of the mullite matrix and the gas inside the pores, as well as the radiation. The thermal conductivity of the matrix was taken from the measurements done in a dense mullite while the conductivity in the voids was assumed to be that of the testing atmosphere

  6. Analysing and Rationalising Molecular and Materials Databases Using Machine-Learning

    de, Sandip; Ceriotti, Michele

    Computational materials design promises to greatly accelerate the process of discovering new or more performant materials. Several collaborative efforts are contributing to this goal by building databases of structures, containing between thousands and millions of distinct hypothetical compounds, whose properties are computed by high-throughput electronic-structure calculations. The complexity and sheer amount of information has made manual exploration, interpretation and maintenance of these databases a formidable challenge, making it necessary to resort to automatic analysis tools. Here we will demonstrate how, starting from a measure of (dis)similarity between database items built from a combination of local environment descriptors, it is possible to apply hierarchical clustering algorithms, as well as dimensionality reduction methods such as sketchmap, to analyse, classify and interpret trends in molecular and materials databases, as well as to detect inconsistencies and errors. Thanks to the agnostic and flexible nature of the underlying metric, we will show how our framework can be applied transparently to different kinds of systems ranging from organic molecules and oligopeptides to inorganic crystal structures as well as molecular crystals. Funded by National Center for Computational Design and Discovery of Novel Materials (MARVEL) and Swiss National Science Foundation.

  7. Laser application in high temperature materials

    Ohse, R.W.

    1988-01-01

    The scope and priorities of laser application in materials science and technology are attracting widespread interest. After a brief discussion of the unique capabilities of laser application in the various fields of materials science, main emphasis is given on the three areas of materials processing, surface modification and alloying, and property measurements at high temperatures. In materials processing the operational regimes for surface hardening, drilling, welding and laser glazing are discussed. Surface modifications by laser melting, quenching and surface alloying, the formation of solid solutions, metastable phases and amorphous solids on the basis of rapid solidification, ion implantation and ion beam mixing are considered. The influence of solidification rates and interface velocities on the surface properties are given. The extension of property measurements up to and beyond the melting point of refractory materials into their critical region by a transient-type dynamic laser pulse heating technique is given for the three examples of vapour pressure measurement, density and heat capacity determination in the solid and liquid phases. A new approach, the laser autoclave technique, applying laser heating and x-ray shadow technique under autoclave conditions to acoustically levitated spheres will be presented. (author)

  8. High-Capacity, High-Voltage Composite Oxide Cathode Materials

    Hagh, Nader M.

    2015-01-01

    This SBIR project integrates theoretical and experimental work to enable a new generation of high-capacity, high-voltage cathode materials that will lead to high-performance, robust energy storage systems. At low operating temperatures, commercially available electrode materials for lithium-ion (Li-ion) batteries do not meet energy and power requirements for NASA's planned exploration activities. NEI Corporation, in partnership with the University of California, San Diego, has developed layered composite cathode materials that increase power and energy densities at temperatures as low as 0 degC and considerably reduce the overall volume and weight of battery packs. In Phase I of the project, through innovations in the structure and morphology of composite electrode particles, the partners successfully demonstrated an energy density exceeding 1,000 Wh/kg at 4 V at room temperature. In Phase II, the team enhanced the kinetics of Li-ion transport and electronic conductivity at 0 degC. An important feature of the composite cathode is that it has at least two components that are structurally integrated. The layered material is electrochemically inactive; however, upon structural integration with a spinel material, the layered material can be electrochemically activated and deliver a large amount of energy with stable cycling.

  9. Gas-Transport-Property Performance of Hybrid Carbon Molecular Sieve−Polymer Materials

    Das, Mita

    2010-10-06

    High-performance hybrid materials using carbon molecular sieve materials and 6FDA-6FpDA were produced. A detailed analysis of the effects of casting processes and the annealing temperature is reported. Two existing major obstacles, sieve agglomeration and residual stress, were addressed in this work, and subsequently a new membrane formation technique was developed to produce high-performing membranes. The successfully improved interfacial region of the hybrid membranes allows the sieves to increase the selectivity of the membranes above the neat polymer properties. Furthermore, an additional performance enhancement was seen with increased sieve loading in the hybrid membranes, leading to an actual performance above the upper bound for pure polymer membranes. The membranes were also tested under a mixed-gas environment, which further demonstrated promising results. © 2010 American Chemical Society.

  10. High energy materials. Propellants, explosives and pyrotechnics

    Agrawal, Jai Prakash

    2010-07-01

    Authored by an insider with over 40 years of high energy materials (HEMs) experience in academia, industry and defence organizations, this handbook and ready reference covers all important HEMs from the 1950s to the present with their respective properties and intended purposes. Written at an attainable level for professionals, engineers and technicians alike, the book provides a comprehensive view of the current status and suggests further directions for research and development. An introductory chapter on the chemical and thermodynamic basics allows the reader to become acquainted with the fundamental features of explosives, before moving on to the important safety aspects in processing, handling, transportation and storage of high energy materials. With its collation of results and formulation strategies hitherto scattered in the literature, this should be on the shelf of every HEM researcher and developer. (orig.)

  11. High surface area silicon materials: fundamentals and new technology.

    Buriak, Jillian M

    2006-01-15

    Crystalline silicon forms the basis of just about all computing technologies on the planet, in the form of microelectronics. An enormous amount of research infrastructure and knowledge has been developed over the past half-century to construct complex functional microelectronic structures in silicon. As a result, it is highly probable that silicon will remain central to computing and related technologies as a platform for integration of, for instance, molecular electronics, sensing elements and micro- and nanoelectromechanical systems. Porous nanocrystalline silicon is a fascinating variant of the same single crystal silicon wafers used to make computer chips. Its synthesis, a straightforward electrochemical, chemical or photochemical etch, is compatible with existing silicon-based fabrication techniques. Porous silicon literally adds an entirely new dimension to the realm of silicon-based technologies as it has a complex, three-dimensional architecture made up of silicon nanoparticles, nanowires, and channel structures. The intrinsic material is photoluminescent at room temperature in the visible region due to quantum confinement effects, and thus provides an optical element to electronic applications. Our group has been developing new organic surface reactions on porous and nanocrystalline silicon to tailor it for a myriad of applications, including molecular electronics and sensing. Integration of organic and biological molecules with porous silicon is critical to harness the properties of this material. The construction and use of complex, hierarchical molecular synthetic strategies on porous silicon will be described.

  12. Materials and Molecular Research Division annual report, 1978

    1978-01-01

    Research is presented concerning materials science including metallurgy and ceramics; solid state physics; and materials chemistry; chemical sciences covering radiation science, chemical physics, and chemical energy; nuclear science; coal research; solar energy; magnetic fusion, conservation; and environmental research. (FS)

  13. Materials and Molecular Research Division annual report 1983

    Searcy, A.W.; Muller, R.H.; Peterson, C.V.

    1984-07-01

    Progress is reported in the following fields: materials sciences (metallurgy and ceramics, solid-state physics, materials chemistry), chemical sciences (fundamental interactions, processes and techniques), actinide chemistry, fossil energy, electrochemical energy storage systems, superconducting magnets, semiconductor materials and devices, and work for others. (DLC)

  14. Materials and Molecular Research Division annual report 1983

    Searcy, A.W.; Muller, R.H.; Peterson, C.V.

    1984-07-01

    Progress is reported in the following fields: materials sciences (metallurgy and ceramics, solid-state physics, materials chemistry), chemical sciences (fundamental interactions, processes and techniques), actinide chemistry, fossil energy, electrochemical energy storage systems, superconducting magnets, semiconductor materials and devices, and work for others

  15. Spatial Distribution and Kinematics of the Molecular Material Associated with eta Carinae

    Loinard, Laurent; Kamiński, Tomasz; Serra, Paolo; Menten, Karl M.; Zapata, Luis A.; Rodríguez, Luis F.

    2016-12-01

    Single-dish submillimeter observations have recently revealed the existence of a substantial, chemically peculiar molecular gas component located in the innermost circumstellar environment of the very massive luminous blue variable star, η Carinae. Here, we present 5″-resolution interferometric observations of the 1\\to 0 rotational transition of hydrogen cyanide (HCN) toward this star obtained with the Australia Telescope Compact Array. The emission is concentrated in the central few arcseconds around η Carinae and shows a clear 150 km s-1 velocity gradient running from west-north-west (blue) to east-south-east (red). Given the extent, location, and kinematics of this molecular material, we associate it with the complex of dusty arcs and knots seen in mid-infrared emission near the center of the Homunculus nebula. Indeed, the shielding provided by this dust could help explain how molecules survive in the presence of the intense UV radiation field produced by η Carinae. The dust located in the central few arcseconds around η Carinae and the molecular component described here most likely formed in situ and out of material expelled by the massive interacting binary system. Thus, η Carinae offers us a rare glimpse of the processes that lead to the formation of dust and molecules around massive stars, which are relevant to the interpretation of dust and molecule detections at high redshifts.

  16. Ordered molecular arrays as templates: A new approach to synthesis of mesoporous materials

    Behrens, P.; Stucky, G.

    There has been a growing interest in the extension of the microporous molecular sieve synthesis and applications to mesoscopic dimensions. Typical areas for the application of mesoscopic zeolite-type structures are in separation (e.g., protein separation and selective adsorption of large organic molecules from waste waters) and catalysis (e.g., processing of tar sand and of the high distillates of crude oils to valuable low-boiling products). Another is in the supramolecular assembly of molecular array and polymers for electronic and optical applications. In a new concept in the synthesis of porous material the templating agent is no longer a single, solvated, organic molecule or metal ion, but rather a self-assembled molecular array. This template leads to mesoporous materials with adjustable pore sizes between 16 and greater than 100 Angstrom, covering well the mesophorous range of greatest interest. The periodic arrangement of pores is very regular, and the pore size distribution measured by absorption is nearly as sharp as that of conventional zeolites.

  17. Molecular materials and devices: developing new functional systems based on the coordination chemistry approach

    Toma Henrique E.

    2003-01-01

    Full Text Available At the onset of the nanotechnology age, molecular designing of materials and single molecule studies are opening wide possibilities of using molecular systems in electronic and photonic devices, as well as in technological applications based on molecular switching or molecular recognition. In this sense, inorganic chemists are privileged by the possibility of using the basic strategies of coordination chemistry to build up functional supramolecular materials, conveying the remarkable chemical properties of the metal centers and the characteristics of the ancillary ligands. Coordination chemistry also provides effective self-assembly strategies based on specific metal-ligand affinity and stereochemistry. Several molecular based materials, derived from inorganic and metal-organic compounds are focused on this article, with emphasis on new supramolecular porphyrins and porphyrazines, metal-clusters and metal-polyimine complexes. Such systems are also discussed in terms of their applications in catalysis, sensors and molecular devices.

  18. New High-Energy Nanofiber Anode Materials

    Zhang, Xiangwu [North Carolina State Univ., Raleigh, NC (United States); Fedkiw, Peter [North Carolina State Univ., Raleigh, NC (United States); Khan, Saad [North Carolina State Univ., Raleigh, NC (United States); Huang, Alex [North Carolina State Univ., Raleigh, NC (United States); Fan, Jiang [North Carolina State Univ., Raleigh, NC (United States)

    2013-11-15

    The overall goal of the proposed work was to use electrospinning technology to integrate dissimilar materials (lithium alloy and carbon) into novel composite nanofiber anodes, which simultaneously had high energy density, reduced cost, and improved abuse tolerance. The nanofiber structure allowed the anodes to withstand repeated cycles of expansion and contraction. These composite nanofibers were electrospun into nonwoven fabrics with thickness of 50 μm or more, and then directly used as anodes in a lithium-ion battery. This eliminated the presence of non-active materials (e.g., conducting carbon black and polymer binder) and resulted in high energy and power densities. The nonwoven anode structure also provided a large electrode-electrolyte interface and, hence, high rate capacity and good lowtemperature performance capability. Following are detailed objectives for three proposed project periods. During the first six months: Obtain anodes capable of initial specific capacities of 650 mAh/g and achieve ~50 full charge/discharge cycles in small laboratory scale cells (50 to 100 mAh) at the 1C rate with less than 20 percent capacity fade; In the middle of project period: Assemble, cycle, and evaluate 18650 cells using proposed anode materials, and demonstrate practical and useful cycle life (750 cycles of ~70% state of charge swing with less than 20% capacity fade) in 18650 cells with at least twice improvement in the specific capacity than that of conventional graphite electrodes; At the end of project period: Deliver 18650 cells containing proposed anode materials, and achieve specific capacities greater than 1200 mAh/g and cycle life longer than 5000 cycles of ~70% state of charge swing with less than 20% capacity fade.

  19. High Temperature Integrated Thermoelectric Ststem and Materials

    Mike S. H. Chu

    2011-06-06

    The final goal of this project is to produce, by the end of Phase II, an all ceramic high temperature thermoelectric module. Such a module design integrates oxide ceramic n-type, oxide ceramic p-type materials as thermoelectric legs and oxide ceramic conductive material as metalizing connection between n-type and p-type legs. The benefits of this all ceramic module are that it can function at higher temperatures (> 700 C), it is mechanically and functionally more reliable and it can be scaled up to production at lower cost. With this all ceramic module, millions of dollars in savings or in new opportunities recovering waste heat from high temperature processes could be made available. A very attractive application will be to convert exhaust heat from a vehicle to reusable electric energy by a thermoelectric generator (TEG). Phase I activities were focused on evaluating potential n-type and p-type oxide compositions as the thermoelectric legs. More than 40 oxide ceramic powder compositions were made and studied in the laboratory. The compositions were divided into 6 groups representing different material systems. Basic ceramic properties and thermoelectric properties of discs sintered from these powders were measured. Powders with different particles sizes were made to evaluate the effects of particle size reduction on thermoelectric properties. Several powders were submitted to a leading thermoelectric company for complete thermoelectric evaluation. Initial evaluation showed that when samples were sintered by conventional method, they had reasonable values of Seebeck coefficient but very low values of electrical conductivity. Therefore, their power factors (PF) and figure of merits (ZT) were too low to be useful for high temperature thermoelectric applications. An unconventional sintering method, Spark Plasma Sintering (SPS) was determined to produce better thermoelectric properties. Particle size reduction of powders also was found to have some positive benefits

  20. Amorphous silicon as high index photonic material

    Lipka, T.; Harke, A.; Horn, O.; Amthor, J.; Müller, J.

    2009-05-01

    Silicon-on-Insulator (SOI) photonics has become an attractive research topic within the area of integrated optics. This paper aims to fabricate SOI-structures for optical communication applications with lower costs compared to standard fabrication processes as well as to provide a higher flexibility with respect to waveguide and substrate material choice. Amorphous silicon is deposited on thermal oxidized silicon wafers with plasma-enhanced chemical vapor deposition (PECVD). The material is optimized in terms of optical light transmission and refractive index. Different a-Si:H waveguides with low propagation losses are presented. The waveguides were processed with CMOS-compatible fabrication technologies and standard DUV-lithography enabling high volume production. To overcome the large mode-field diameter mismatch between incoupling fiber and sub-μm waveguides three dimensional, amorphous silicon tapers were fabricated with a KOH etched shadow mask for patterning. Using ellipsometric and Raman spectroscopic measurements the material properties as refractive index, layer thickness, crystallinity and material composition were analyzed. Rapid thermal annealing (RTA) experiments of amorphous thin films and rib waveguides were performed aiming to tune the refractive index of the deposited a-Si:H waveguide core layer after deposition.

  1. Tailored Materials for High Efficiency CIDI Engines

    Grant, G.J.; Jana, S.

    2012-03-30

    The overall goal of the project, Tailored Materials for High Efficiency Compression Ignition Direct Injection (CIDI) Engines, is to enable the implementation of new combustion strategies, such as homogeneous charge compression ignition (HCCI), that have the potential to significantly increase the energy efficiency of current diesel engines and decrease fuel consumption and environmental emissions. These strategies, however, are increasing the demands on conventional engine materials, either from increases in peak cylinder pressure (PCP) or from increases in the temperature of operation. The specific objective of this project is to investigate the application of a new material processing technology, friction stir processing (FSP), to improve the thermal and mechanical properties of engine components. The concept is to modify the surfaces of conventional, low-cost engine materials. The project focused primarily on FSP in aluminum materials that are compositional analogs to the typical piston and head alloys seen in small- to mid-sized CIDI engines. Investigations have been primarily of two types over the duration of this project: (1) FSP of a cast hypoeutectic Al-Si-Mg (A356/357) alloy with no introduction of any new components, and (2) FSP of Al-Cu-Ni alloys (Alloy 339) by physically stirring-in various quantities of carbon nanotubes/nanofibers or carbon fibers. Experimental work to date on aluminum systems has shown significant increases in fatigue lifetime and stress-level performance in aluminum-silicon alloys using friction processing alone, but work to demonstrate the addition of carbon nanotubes and fibers into aluminum substrates has shown mixed results due primarily to the difficulty in achieving porosity-free, homogeneous distributions of the particulate. A limited effort to understand the effects of FSP on steel materials was also undertaken during the course of this project. Processed regions were created in high-strength, low-alloyed steels up to 0.5 in

  2. Molecular Understanding and Structural-Based Design of Polyacrylamides and Polyacrylates as Antifouling Materials.

    Chen, Hong; Zhao, Chao; Zhang, Mingzhen; Chen, Qiang; Ma, Jie; Zheng, Jie

    2016-04-12

    Design and synthesis of highly bioinert and biocompatible antifouling materials are crucial for a broad range of biomedical and engineering applications. Among antifouling materials, polyacrylamides and polyacrylates have proved so promising because of cheap raw materials, ease of synthesis and applicability, and abundant functional groups. The strong surface hydration and the high surface packing density of polyacrylamides and polyacrylates are considered to be the key contributors to their antifouling property. In this article, we review our studies on the design and synthesis of a series of polyacrylamides and polyacrylates with different molecular structures. These polymers can be fabricated into different architectural forms (brushes, nanoparticles, nanogels, and hydrogels), all of which are highly resistant to the attachment of proteins, cells, and bacteria. We find that small structural changes in the polymers can lead to large enhancement in surface hydration and antifouling performance, both showing a positive correlation. This reveals a general design rule for effective antifouling materials. Furthermore, polyacrylamides and polyacrylates are readily functionalized with other bioactive compounds to achieve different new multifunctionalities.

  3. Material constraints on high-speed design

    Bucur, Diana; Militaru, Nicolae

    2015-02-01

    Current high-speed circuit designs with signal rates up to 100Gbps and above are implying constraints for dielectric and conductive materials and their dependence of frequency, for component elements and for production processes. The purpose of this paper is to highlight through various simulation results the frequency dependence of specific parameters like insertion and return loss, eye diagrams, group delay that are part of signal integrity analyses type. In low-power environment designs become more complex as the operation frequency increases. The need for new materials with spatial uniformity for dielectric constant is a need for higher data rates circuits. The fiber weave effect (FWE) will be analyzed through the eye diagram results for various dielectric materials in a differential signaling scheme given the fact that the FWE is a phenomenon that affects randomly the performance of the circuit on balanced/differential transmission lines which are typically characterized through the above mentioned approaches. Crosstalk between traces is also of concern due to propagated signals that have tight rise and fall times or due to high density of the boards. Criteria should be considered to achieve maximum performance of the designed system requiring critical electronic properties.

  4. Potential of ultrafine grained materials as high performance penetrator materials

    Lee C.S.

    2012-08-01

    Full Text Available The shear formability and the metal jet formability are important for the kinetic energy penetrator and the chemical energy penetrator, respectively. The shear formability of ultrafine grained (UFG steel was examined, mainly focusing on the effects of the grain shape on the shear characteristics. For this purpose, UFG 4130 steel having the different UFG structures, the lamellar UFG and the equiaxed UFG, was prepared by equal channel angular pressing (ECAP. The lamellar UFG steel exhibited more sharper and localized shear band formation than the equiaxed UFG steel. This is because a lamellar UFG structure was unfavourable against grain rotation which is a main mechanism of the band propagation in UFG materials. Meanwhile, the metal jet formability of UFG OFHC Cu also processed by ECAP was compared to that of coarse grained (CG one by means of dynamic tensile extrusion (DTE tests. CG OFHC Cu exhibited the higher DTE ductility, i.e. better metal jet stability, than UFG OFHC Cu. The initial high strength and the lack of strain hardenability of UFG OFHC Cu were harmful to the metal jet formability.

  5. Multifunctional Materials Based on Self Assembly of Molecular Nanostructures

    Stupp, Samuel

    2001-01-01

    .... The objective was to integrate self assembly, encoded in the triblock structure, luminescent properties, and the properties characteristic of materials that have macroscopically polar structure...

  6. Optical materials based on molecular nano/microcrystals and ...

    Wintec

    generation capability of these ultrathin films are dimini- shed due to aggregation. The efficient solution to this problem based on polyelectrolyte templating is described. Current efforts in our laboratory are focused on the ex- ploitation of these molecular nanostructures for potential applications in sensors and photonics.

  7. Computational Nanotechnology of Molecular Materials, Electronics and Machines

    Srivastava, D.; Biegel, Bryan A. (Technical Monitor)

    2002-01-01

    This viewgraph presentation covers carbon nanotubes, their characteristics, and their potential future applications. The presentation include predictions on the development of nanostructures and their applications, the thermal characteristics of carbon nanotubes, mechano-chemical effects upon carbon nanotubes, molecular electronics, and models for possible future nanostructure devices. The presentation also proposes a neural model for signal processing.

  8. Materials and Molecular Research Division annual report 1980

    1981-06-01

    Progress made in the following research areas is reported: materials sciences (metallurgy and ceramics, solid state physics, materials chemistry); chemical sciences (fundamental interactions, processes and techniques); nuclear sciences; fossil energy; advanced isotope separation technology; energy storage; magnetic fusion energy; and nuclear waste management

  9. Materials and Molecular Research Division annual report 1980

    1981-06-01

    Progress made in the following research areas is reported: materials sciences (metallurgy and ceramics, solid state physics, materials chemistry); chemical sciences (fundamental interactions, processes and techniques); nuclear sciences; fossil energy; advanced isotope separation technology; energy storage; magnetic fusion energy; and nuclear waste management.

  10. Proceedings of the international conference on molecular spectroscopy of advanced materials and biomolecules

    Sajan, D.

    2012-01-01

    This conference was an effort towards exploring advanced applications, with emphasis on recent trends in the Infrared and Raman spectra of advanced materials and biomolecules. The conference topics focused on a wide range of molecular spectroscopy, yet connected with molecular biological systems and materials. As molecular spectroscopy is finding tremendous significance in various fields of materials science, biomedical, pharmaceutical, planetary, mineral and forensic sciences, IMSAB 2012, provided a very dynamic and interactive platform for the international scientific community specializing in the field. Papers relevant to INIS are indexed separately

  11. Aspect of use of ultrahigh molecular weight polyethylene (uhmwpe) as biomaterial and as armour material (abstract)

    Fuzail, M.

    2011-01-01

    Among the known polymeric materials, ultrahigh molecular weight polyethylene (UHMWPE) has unique properties as a biomaterial as well as armour material. Its high strength and very high modulus makes it an alternate candidate as body armour for example bullet proof vest. The drawn fibers from this material are best known for their break strength and compete with the steel and carbon fibers. On the other hand, its extremely high molar mass imparts outstanding wear resistance and impact toughness better than any other polymer which makes it a better choice as biomaterial used in hip and knee transplants. As a biomaterial, when body transplants are gamma sterilized, their shelf life depends upon the number and nature of free radicals produced during sterilization. These long-lived radicals ultimately affect the wear properties of hip and knee transplants. The Electron Spin Resonance (ESR) technique used to determine the concentration and nature of free radicals in about 16 years old powder, fibers and ram-extruded bar samples shows that at low microwave power (0.01 mW), polyenyl radicals become prominent while at high microwave power (160 mW), oxygen-centered radicals show their identity. The ESR study also exhibits that the concentration of free radicals depends upon the crystallinities of different morphologies known i.e powder, extruded bars and drawn fibers. Differential scanning calorimetry shows the order of crystallinity as: fiber > extruded bars > powder. (author)

  12. High Speed SPM of Functional Materials

    Huey, Bryan D. [Univ. of Connecticut, Storrs, CT (United States)

    2015-08-14

    The development and optimization of applications comprising functional materials necessitates a thorough understanding of their static and dynamic properties and performance at the nanoscale. Leveraging High Speed SPM and concepts enabled by it, efficient measurements and maps with nanoscale and nanosecond temporal resolution are uniquely feasible. This includes recent enhancements for topographic, conductivity, ferroelectric, and piezoelectric properties as originally proposed, as well as newly developed methods or improvements to AFM-based mechanical, friction, thermal, and photoconductivity measurements. The results of this work reveal fundamental mechanisms of operation, and suggest new approaches for improving the ultimate speed and/or efficiency, of data storage systems, magnetic-electric sensors, and solar cells.

  13. High Temperature Materials Laboratory third annual report

    Tennery, V.J.; Foust, F.M.

    1990-12-01

    The High Temperature Materials Laboratory has completed its third year of operation as a designated DOE User Facility at the Oak Ridge National Laboratory. Growth of the user program is evidenced by the number of outside institutions who have executed user agreements since the facility began operation in 1987. A total of 88 nonproprietary agreements (40 university and 48 industry) and 20 proprietary agreements (1 university, 19 industry) are now in effect. Sixty-eight nonproprietary research proposals (39 from university, 28 from industry, and 1 other government facility) and 8 proprietary proposals were considered during this reporting period. Research projects active in FY 1990 are summarized.

  14. Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics.

    Heitzer, Henry M; Marks, Tobin J; Ratner, Mark A

    2016-09-20

    The dielectric response of a material is central to numerous processes spanning the fields of chemistry, materials science, biology, and physics. Despite this broad importance across these disciplines, describing the dielectric environment of a molecular system at the level of first-principles theory and computation remains a great challenge and is of importance to understand the behavior of existing systems as well as to guide the design and synthetic realization of new ones. Furthermore, with recent advances in molecular electronics, nanotechnology, and molecular biology, it has become necessary to predict the dielectric properties of molecular systems that are often difficult or impossible to measure experimentally. In these scenarios, it is would be highly desirable to be able to determine dielectric response through efficient, accurate, and chemically informative calculations. A good example of where theoretical modeling of dielectric response would be valuable is in the development of high-capacitance organic gate dielectrics for unconventional electronics such as those that could be fabricated by high-throughput printing techniques. Gate dielectrics are fundamental components of all transistor-based logic circuitry, and the combination high dielectric constant and nanoscopic thickness (i.e., high capacitance) is essential to achieving high switching speeds and low power consumption. Molecule-based dielectrics offer the promise of cheap, flexible, and mass producible electronics when used in conjunction with unconventional organic or inorganic semiconducting materials to fabricate organic field effect transistors (OFETs). The molecular dielectrics developed to date typically have limited dielectric response, which results in low capacitances, translating into poor performance of the resulting OFETs. Furthermore, the development of better performing dielectric materials has been hindered by the current highly empirical and labor-intensive pace of synthetic

  15. Materials for advanced high temperature reactors

    Graham, L.W.

    1977-01-01

    Materials are studied in advanced applications of high temperature reactors: helium gas turbine and process heat. Long term creep behavior and corrosion tests are conducted in simulated HTR helium up to 1000 deg C with impurities additions in the furnace atmosphere. Corrosion studies on AISI 321 steels at 800-1000 deg C have shown that the O 2 partial pressure is as low as 10 -24+-3 atm, Ni and Fe cannot be oxidised above about 500 and 600 deg C, Cr cease to oxidise at 800 to 900 deg C and Ti at 900 to 1000 deg C depending on alloy composition γ' strengthened superalloys must depend on a protective corrosion mechanism assisted by the presence of Ti and possibly Cr. Carburisation has been identified metallographically in several high temperature materials: Hastelloy X and M21Z. Alloy TZM appears to be inert in HTR Helium at 900 and 1000 deg C. In alloy 800 and Inconel 625 surface cracks initiation is suppressed but crack propagation is accelerated but this was not apparent in AISI steels, Hastelloy X or fine grain Inconel at 750 deg C

  16. Hybrid Materials Based on Magnetic Layered Double Hydroxides: A Molecular Perspective.

    Abellán, Gonzalo; Martí-Gastaldo, Carlos; Ribera, Antonio; Coronado, Eugenio

    2015-06-16

    Design of functional hybrids lies at the very core of synthetic chemistry as it has enabled the development of an unlimited number of solids displaying unprecedented or even improved properties built upon the association at the molecular level of quite disparate components by chemical design. Multifunctional hybrids are a particularly appealing case among hybrid organic/inorganic materials. Here, chemical knowledge is used to deploy molecular components bearing different functionalities within a single solid so that these properties can coexist or event interact leading to unprecedented phenomena. From a molecular perspective, this can be done either by controlled assembly of organic/inorganic molecular tectons into an extended architecture of hybrid nature or by intercalation of organic moieties within the empty channels or interlamellar space offered by inorganic solids with three-dimensional (MOFs, zeolites, and mesoporous hosts) or layered structures (phosphates, silicates, metal dichalcogenides, or anionic clays). This Account specifically illustrates the use of layered double hydroxides (LDHs) in the preparation of magnetic hybrids, in line with the development of soft inorganic chemistry processes (also called "Chimie Douce"), which has significantly contributed to boost the preparation hybrid materials based on solid-state hosts and subsequent development of applications. Several features sustain the importance of LDHs in this context. Their magnetism can be manipulated at a molecular level by adequate choice of constituting metals and interlayer separation for tuning the nature and extent of magnetic interactions across and between planes. They display unparalleled versatility in accommodating a broad range of anionic species in their interlamellar space that encompasses not only simple anions but chemical systems of increasing dimensionality and functionalities. Their swelling characteristics allow for their exfoliation in organic solvents with high

  17. High Molecular Weight Polymers in the New Chemicals Program

    There are three categories or types of High Molecular Weight (HMW, 10,000 daltons) polymers typically reviewed by the New Chemicals Program: Soluble, insoluble, and water absorbing. Each of the three types are treated differently.

  18. Computational modeling of the behavior of nuclear materials (2). Molecular simulations for nuclear materials. Current situation and future perspective

    Okita, Taira; Itakura, Mitsuhiro

    2017-01-01

    Molecular simulations for nuclear materials aim to reproduce atomistic-scale phenomena induced by irradiation and infer the change in material properties. In the present work, recent progress in this field is presented. In particular, the following three topics are explained: (1) Quantification of lattice defects formation process induced by fast neutron collision. (2) Identification of dislocation-channeling mechanism induced by interactions between defect clusters and dislocations. (3) Modeling of the three dimensional movement of defect clusters using molecular dynamics and kinetic Monte Carlo simulations. (author)

  19. Molecular-beam epitaxial growth and ion-beam analysis systems for functional materials research

    Takeshita, H.; Aoki, Y.; Yamamoto, S.; Naramoto, H.

    1992-01-01

    Experimental systems for molecular beam epitaxial growth and ion beam analysis have been designed and constructed for the research of inorganic functional materials such as thin films and superlattices. (author)

  20. Radiation damage in diatomic materials at high doses

    Hobbs, L.W.; Hughes, A.E.

    1975-10-01

    Radiation effects in diatomic materials can differ structurally from those in metals because of the need to take into account different displacement rates on the two sublattices and the inevitable stoichiometric implications; in most diatomic insulators the anion species has the greater displacement cross section. Anion point defect stabilisation in heavily-irradiated (0.1 to 10 dpa) diatomic insulators has been studied using radiolysis of alkali and alkaline earth halides. A temperatures > 0.3 Tsub(m), all anion defects are mobile and can aggregate. Aggregation of anion interstitials results in creation of perfect dislocation loops without the need for primary cation displacements; simultaneous formation of substitutional anion molecular centres provides the necessary cation interstitials. Aggregation of anion vacancies leads to formation of metallic inclusions of the cation species, in some cases in an ordered array, which is the analogue, on a single sublattice, to the void lattice in metals. Availability of sinks for both anion interstitials and anion vacancies yields defect growth kinetics similar to those observed during formation of voids in irradiated metals, and a very high level of damage (approximately 10%) can be sustained in the lattice. The width of the temperature region concerned is much narrower, however, due to the possibility of recombination of aggregated or re-emitted anion vacancies with mobile or dispersed anion molecular defects; the latter can also aggregate to form fluid anion molecular inclusions and so complete the decomposition of the solid into separate phases of its constituent elements. (author)

  1. Computational Nanotechnology of Molecular Materials, Electronics, and Actuators with Carbon Nanotubes and Fullerenes

    Srivastava, Deepak; Menon, Madhu; Cho, Kyeongjae; Biegel, Bryan (Technical Monitor)

    2001-01-01

    The role of computational nanotechnology in developing next generation of multifunctional materials, molecular scale electronic and computing devices, sensors, actuators, and machines is described through a brief review of enabling computational techniques and few recent examples derived from computer simulations of carbon nanotube based molecular nanotechnology.

  2. Molecular modeling for the design of novel performance chemicals and materials

    Rai, Beena

    2012-01-01

    Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: ""How do I leverage these tools to develop novel materials or chemicals in my industry?"" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important questio

  3. Far-infrared spectroscopy of lanthanide-based molecular magnetic materials

    Haas, Sabrina

    2015-05-13

    This thesis demonstrates the applicability of far-infrared spectroscopy for the study of the crystal-field splitting of lanthanides in single-molecular magnetic materials. The far-infrared studies of three different kinds of single-molecular-magnetic materials, a single-ion magnet, a single-chain magnet and an exchange-coupled cluster, yielded a deeper understanding of the crystal-field splitting of the lanthanides in these materials. In addition, our results offered the opportunity to gain a deeper insight into the relaxation processes of these materials.

  4. NOVEL REFRACTORY MATERIALS FOR HIGH ALKALI, HIGH TEMPERATURE ENVIRONMENTS

    Hemrick, James Gordon [ORNL; Smith, Jeffrey D [ORNL; O' Hara, Kelley [University of Missouri, Rolla; Rodrigues-Schroer, Angela [Minteq International, Inc.; Colavito, [Minteq International, Inc.

    2012-08-01

    A project was led by Oak Ridge National Laboratory (ORNL) in collaboration with a research team comprised of the academic institution Missouri University of Science and Technology (MS&T), and the industrial company MINTEQ International, Inc. (MINTEQ), along with representatives from the aluminum, chemical, glass, and forest products industries. The project was to address the need for new innovative refractory compositions by developing a family of novel MgO-Al 2O3, MgAl2O4, or other similar spinel structured or alumina-based unshaped refractory compositions (castables, gunnables, shotcretes, etc.) utilizing new aggregate materials, bond systems, protective coatings, and phase formation techniques (in-situ phase formation, altered conversion temperatures, accelerated reactions, etc). This family of refractory compositions would then be tailored for use in high-temperature, high-alkaline industrial environments like those found in the aluminum, chemical, forest products, glass, and steel industries. Both practical refractory development experience and computer modeling techniques were used to aid in the design of this new family of materials. The newly developed materials were expected to offer alternative material choices for high-temperature, high-alkali environments that were capable of operating at higher temperatures (goal of increasing operating temperature by 100-200oC depending on process) or for longer periods of time (goal of twice the life span of current materials or next process determined service increment). This would lead to less process down time, greater energy efficiency for associated manufacturing processes (more heat kept in process), and materials that could be installed/repaired in a more efficient manner. The overall project goal was a 5% improvement in energy efficiency (brought about through a 20% improvement in thermal efficiency) resulting in a savings of 3.7 TBtu/yr (7.2 billion ft3 natural gas) by the year 2030. Additionally, new

  5. Liquid crystals: high technology materials for potential applications

    Saeed, M.A.; Badaruddin; Rizvi, T.Z.

    1993-01-01

    Liquid crystals have very rapidly emerged as a basis of many high technology fields within the last few decades. These materials because of their intriguing physical properties are regarded as the fourth state of matter. At present the applications of liquid crystals are established in digital display devices, electro-optical switches, optical computing, acousto-optics, thermo-indicators, laser thermo-recording, photo-chemical image recording and optical communication networks. More recently due to the concept of molecularly based electronics (MBE): the logical extreme for miniaturization of electronic device, liquid crystals are foreseen to play a vital role in the future optics based technologies. This paper gives a brief introduction to liquid crystals, the types of meso phases found in these materials together with their applications in research and industry. Some technical details of the construction liquid crystal cells for some typical applications in digital displays and other electro optical devices have also been discussed with special emphasis on relevant physical processes occurring at molecular level. (author)

  6. NOvel Refractory Materials for High Alkali, High Temperature Environments

    Hemrick, J.G.; Griffin, R. (MINTEQ International, Inc.)

    2011-08-30

    Refractory materials can be limited in their application by many factors including chemical reactions between the service environment and the refractory material, mechanical degradation of the refractory material by the service environment, temperature limitations on the use of a particular refractory material, and the inability to install or repair the refractory material in a cost effective manner or while the vessel was in service. The objective of this project was to address the need for new innovative refractory compositions by developing a family of novel MgO-Al2O3 spinel or other similar magnesia/alumina containing unshaped refractory composition (castables, gunnables, shotcretes, etc) utilizing new aggregate materials, bond systems, protective coatings, and phase formation techniques (in-situ phase formation, altered conversion temperatures, accelerated reactions, etc). This family of refractory compositions would then be tailored for use in high-temperature, highalkaline industrial environments like those found in the aluminum, chemical, forest products, glass, and steel industries. A research team was formed to carry out the proposed work led by Oak Ridge National Laboratory (ORNL) and was comprised of the academic institution Missouri University of Science and Technology (MS&T), and the industrial company MINTEQ International, Inc. (MINTEQ), along with representatives from the aluminum, chemical, glass, and forest products industries. The two goals of this project were to produce novel refractory compositions which will allow for improved energy efficiency and to develop new refractory application techniques which would improve the speed of installation. Also methods of hot installation were sought which would allow for hot repairs and on-line maintenance leading to reduced process downtimes and eliminating the need to cool and reheat process vessels.

  7. Molecular Engineering with Organic Carbonyl Electrode Materials for Advanced Stationary and Redox Flow Rechargeable Batteries.

    Zhao, Qing; Zhu, Zhiqiang; Chen, Jun

    2017-12-01

    Organic carbonyl electrode materials that have the advantages of high capacity, low cost and being environmentally friendly, are regarded as powerful candidates for next-generation stationary and redox flow rechargeable batteries (RFBs). However, low carbonyl utilization, poor electronic conductivity and undesired dissolution in electrolyte are urgent issues to be solved. Here, we summarize a molecular engineering approach for tuning the capacity, working potential, concentration of active species, kinetics, and stability of stationary and redox flow batteries, which well resolves the problems of organic carbonyl electrode materials. As an example, in stationary batteries, 9,10-anthraquinone (AQ) with two carbonyls delivers a capacity of 257 mAh g -1 (2.27 V vs Li + /Li), while increasing the number of carbonyls to four with the formation of 5,7,12,14-pentacenetetrone results in a higher capacity of 317 mAh g -1 (2.60 V vs Li + /Li). In RFBs, AQ, which is less soluble in aqueous electrolyte, reaches 1 M by grafting -SO 3 H with the formation of 9,10-anthraquinone-2,7-disulphonic acid, resulting in a power density exceeding 0.6 W cm -2 with long cycling life. Therefore, through regulating substituent groups, conjugated structures, Coulomb interactions, and the molecular weight, the electrochemical performance of carbonyl electrode materials can be rationally optimized. This review offers fundamental principles and insight into designing advanced carbonyl materials for the electrodes of next-generation rechargeable batteries. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Animal Hairs as Water-stimulated Shape Memory Materials: Mechanism and Structural Networks in Molecular Assemblies

    Xiao, Xueliang; Hu, Jinlian

    2016-05-01

    Animal hairs consisting of α-keratin biopolymers existing broadly in nature may be responsive to water for recovery to the innate shape from their fixed deformation, thus possess smart behavior, namely shape memory effect (SME). In this article, three typical animal hair fibers were first time investigated for their water-stimulated SME, and therefrom to identify the corresponding net-points and switches in their molecular and morphological structures. Experimentally, the SME manifested a good stability of high shape fixation ratio and reasonable recovery rate after many cycles of deformation programming under water stimulation. The effects of hydration on hair lateral size, recovery kinetics, dynamic mechanical behaviors and structural components (crystal, disulfide and hydrogen bonds) were then systematically studied. SME mechanisms were explored based on the variations of structural components in molecular assemblies of such smart fibers. A hybrid structural network model with single-switch and twin-net-points was thereafter proposed to interpret the water-stimulated shape memory mechanism of animal hairs. This original work is expected to provide inspiration for exploring other natural materials to reveal their smart functions and natural laws in animals including human as well as making more remarkable synthetic smart materials.

  9. Materials and Molecular Research Division. Annual report 1981

    1982-08-01

    Progress is reported in the areas of materials sciences, chemical sciences, nuclear sciences, fossil energy, advanced (laser) isotope separation technology, energy storage, superconducting magnets, and nuclear waste management. Work for others included phase equilibria for coal gasification products and β-alumina electrolytes for storage batteries

  10. Materials and Molecular Research Division annual report 1982

    1983-05-01

    This report is divided into: materials sciences, chemical sciences, nuclear sciences, fossil energy, advanced isotope separation technology (AISI), energy storage, magnetic fusion energy (MFE), nuclear waste management, and work for others (WFO). Separate abstracts have been prepared for all except AIST, MFE, and WFO

  11. Materials and Molecular Research Division annual report 1982

    1983-05-01

    This report is divided into: materials sciences, chemical sciences, nuclear sciences, fossil energy, advanced isotope separation technology (AISI), energy storage, magnetic fusion energy (MFE), nuclear waste management, and work for others (WFO). Separate abstracts have been prepared for all except AIST, MFE, and WFO. (DLC)

  12. Materials and Molecular Research Division. Annual report 1981

    1982-08-01

    Progress is reported in the areas of materials sciences, chemical sciences, nuclear sciences, fossil energy, advanced (laser) isotope separation technology, energy storage, superconducting magnets, and nuclear waste management. Work for others included phase equilibria for coal gasification products and ..beta..-alumina electrolytes for storage batteries. (DLC)

  13. Deformation of nanocrystalline materials by molecular-dynamics simulation: relationship to experiments?

    Wolf, D.; Yamakov, V.; Phillpot, S.R.; Mukherjee, A.; Gleiter, H.

    2005-01-01

    We review the results of recent molecular-dynamics simulations of the structure and deformation behavior of nanocrystalline materials, i.e., polycrystalline materials with a grain size of typically less than about 100 nm. These simulations have now become large enough and sophisticated enough that they are beginning to cover the entire range of grain sizes over which the experimentally suggested transition from a dislocation-based deformation mechanism to one involving GB processes takes place. Their atomic-level resolution provides novel insights into the intricate interplay between the dislocation and GB processes responsible for this crossover. These simulations also reveal how and why this crossover in the dominant mechanism leads to a transition in the mechanical behavior. However, in spite of these early successes, these simulations are inherently limited to rather idealized model microstructures and extremely high deformation rates. We therefore address the critical question as to the degree to which they begin to capture the experimentally observed, albeit controversial, deformation behavior of real nanocrystalline materials. (Supplementary material to this article, in the form of color graphs of some of the figures and several deformation-simulation movies, can be viewed at http://phillpot.mse.ufl.edu/review.html.)

  14. Materials for advanced high temperature reactors

    Graham, L.W.

    1976-01-01

    The results recently obtained from the Dragon program are presented to illustrate materials behavior: (a) effect of temperature on oxidation and carburisation in HTR helium (variation in oxide depth and in C content of AISI 321 after 5000 hours in HTR helium; effect of temperature on surface scale formation in the γ' strengthened alloys Nimonic 80A and 713LC); (b) effect of alloy composition on oxidation and carburisation behavior (influence of Nb and Ti on the corrosion of austenitic steels; influence of Ti and Al in IN-102; weight gain of cast high Ni alloys); (c) effect of environment on creep strength (results of tests for hastelloy X, grade I inconel 625, grade II inconel 625 and inconel 617 in He and air between 750 and 800 0 C)

  15. Immobilization of molecular cobalt electrocatalyst by hydrophobic interaction with hematite photoanode for highly stable oxygen evolution

    Joya, Khurram

    2015-07-15

    A unique modification of a hematite photoanode with perfluorinated Co-phthalocyanine (CoFPc) by strong binding associated with hydrophobic interaction is demonstrated. The resultant molecular electrocatalyst – hematite photoanode hybrid material showed significant onset shift and high stability for photoelectrochemical oxidation evolution reaction (OER).

  16. Immobilization of molecular cobalt electrocatalyst by hydrophobic interaction with hematite photoanode for highly stable oxygen evolution

    Joya, Khurram; Morlanes, Natalia; Maloney, Edward; Rodionov, Valentin; Takanabe, Kazuhiro

    2015-01-01

    A unique modification of a hematite photoanode with perfluorinated Co-phthalocyanine (CoFPc) by strong binding associated with hydrophobic interaction is demonstrated. The resultant molecular electrocatalyst – hematite photoanode hybrid material showed significant onset shift and high stability for photoelectrochemical oxidation evolution reaction (OER).

  17. Dynamical analysis of highly excited molecular spectra

    Kellman, M.E. [Univ. of Oregon, Eugene (United States)

    1993-12-01

    The goal of this program is new methods for analysis of spectra and dynamics of highly excited vibrational states of molecules. In these systems, strong mode coupling and anharmonicity give rise to complicated classical dynamics, and make the simple normal modes analysis unsatisfactory. New methods of spectral analysis, pattern recognition, and assignment are sought using techniques of nonlinear dynamics including bifurcation theory, phase space classification, and quantization of phase space structures. The emphasis is chaotic systems and systems with many degrees of freedom.

  18. Quantum tunneling of magnetization and related phenomena in molecular materials.

    Gatteschi, Dante; Sessoli, Roberta

    2003-01-20

    Molecules comprising a large number of coupled paramagnetic centers are attracting much interest because they may show properties which are intermediate between those of simple paramagnets and classical bulk magnets and provide unambiguous evidence of quantum size effects in magnets. To date, two cluster families, usually referred to as Mn12 and Fe8, have been used to test theories. However, it is reasonable to predict that other classes of molecules will be discovered which have similar or superior properties. To do this it is necessary that synthetic chemists have a good understanding of the correlation between the structure and properties of the molecules, for this it is necessary that concepts such as quantum tunneling, quantum coherence, quantum oscillations are understood. The goal of this article is to review the fundamental concepts needed to understand quantum size effects in molecular magnets and to critically report what has been done in the field to date.

  19. Molecular beam epitaxy of single crystal colossal magnetoresistive material

    Eckstein, J.N.; Bozovic, I.; Rzchowski, M.; O'Donnell, J.; Hinaus, B.; Onellion, M.

    1996-01-01

    The authors have grown films of (LaSr)MnO 3 (LSMO) and (LaCa)MnO 3 (LCMO) using atomic layer-by-layer molecular beam epitaxy (ALL-MBE). Depending on growth conditions, substrate lattice constant and the exact cation stoichiometry, the films are either pseudomorphic or strain relaxed. The pseudomorphic films show atomically flat surfaces, with a unit cell terrace structure that is a replica of that observed on the slightly vicinal substrates, while the strain relaxed films show bumpy surfaces correlated with a dislocation network. All films show tetragonal structure and exhibit anisotropic magnetoresistance, with a low field response, (1/R)(dR/dH) as large as 5 T -1

  20. Thermoelectric materials - Compromising between high efficiency and materials abundance

    Homm, G.; Klar, P.J. [I. Physikalisches Institut, Justus-Liebig-Universitaet, Heinrich-Buff-Ring 16, 35392 Giessen (Germany)

    2011-09-15

    In the context of CO{sub 2} neutral and regenerative energy production, the field of thermoelectrics has shifted more and more into the focus of scientific research in the last few years. Particularly a lot of research projects were started in the field of energy autarkic sensor technology and the so called energy harvesting, i.e. the recycling of otherwise lost energy. A potentially huge industrial branch for thermoelectric applications is the automotive industry with a main emphasis on generating electricity out of the waste heat of combustion engines with the help of thermoelectric generators or using Peltier cooling to replace conventional air conditioning in the passenger compartment. In addition, many niche applications are possible, e.g. as sensors for measuring the air pressure of tires etc. The applications of thermoelectric devices are very versatile. We analyse the potential of the state-of-the-art thermoelectric materials SiGe, PbTe, Bi{sub 2}Te{sub 3}, FeSi{sub 2} and potentially ZnO with respect to employment in four types of applications, classified by mobile vs stationary and specialized vs. mass application. The selection criteria comprise efficiency, materials availability, costs, environmental friendliness and toxicity. Based on these criteria, a decision matrix for choosing the appropriate material system for a specific application is defined. (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. High capacity hydrogen storage nanocomposite materials

    Zidan, Ragaiy; Wellons, Matthew S.

    2017-12-12

    A novel hydrogen absorption material is provided comprising a mixture of a lithium hydride with a fullerene. The subsequent reaction product provides for a hydrogen storage material which reversibly stores and releases hydrogen at temperatures of about 270.degree. C.

  2. PMG: online generation of high-quality molecular pictures and storyboarded animations

    Autin, Ludovic; Tufféry, Pierre

    2007-01-01

    The Protein Movie Generator (PMG) is an online service able to generate high-quality pictures and animations for which one can then define simple storyboards. The PMG can therefore efficiently illustrate concepts such as molecular motion or formation/dissociation of complexes. Emphasis is put on the simplicity of animation generation. Rendering is achieved using Dino coupled to POV-Ray. In order to produce highly informative images, the PMG includes capabilities of using different molecular representations at the same time to highlight particular molecular features. Moreover, sophisticated rendering concepts including scene definition, as well as modeling light and materials are available. The PMG accepts Protein Data Bank (PDB) files as input, which may include series of models or molecular dynamics trajectories and produces images or movies under various formats. PMG can be accessed at http://bioserv.rpbs.jussieu.fr/PMG.html. PMID:17478496

  3. Design and synthesis of single-source molecular precursors to homogeneous multi-component oxide materials

    Fujdala, Kyle Lee

    This dissertation describes the syntheses of single-source molecular precursors to multi-component oxide materials. These molecules possess a core metal or element with various combinations of -OSi(O tBu)3, -O2P(OtBu) 2, and -OB[OSi(OtBu)3] 2 ligands. Such molecules decompose under mild thermolytic conditions (models for oxide-supported metal species and multi-component oxides. Significantly, the first complexes to contain three or more heteroelements suitable for use in the TMP method have been synthesized. Compounds for use as single-source molecular precursors have been synthesized containing Al, B, Cr, Hf, Mo, V, W, and Zr, and their thermal transformations have been examined. Heterogeneous catalytic reactions have been examined for selected materials. Also, cothermolyses of molecular precursors and additional molecules (i.e., metal alkoxides) have been utilized to provide materials with several components for potential use as catalysts or catalyst supports. Reactions of one and two equivs of HOSi(OtBu) 3 with Cr(OtBu)4 afforded the first Cr(IV) alkoxysiloxy complexes (tBuO) 3CrOSi(OtBu)3 and ( tBuO)2Cr[OSi(OtBu) 3]2, respectively. The high-yielding, convenient synthesis of (tBuO)3CrOSi(O tBu)3 make this complex a useful single-source molecular precursor, via the TMP method, to Cr/Si/O materials. The thermal transformations of (tBuO)3CrOSi(O tBu)3 and (tBuO) 2Cr[OSi(OtBu)3]2 to chromia-silica materials occurr at low temperatures (≤180°C), to give isobutene as the major carbon-containing product. The material generated from the solid-state conversion of (tBuO) 3CrOSi(OtBu)3 (CrOS ss) has an unexpectedly high surface area of 315 m2 g-1 that is slightly reduced to 275 m2 g-1 after calcination at 500°C in O2. The xerogel obtained by the thermolysis of an n-octane solution of (tBuO)3CrOSi(O tBu)3 (CrOSixg) has a surface area of 315 m2 g-1 that is reduced to 205 m2 g-1 upon calcination at 500°C. Powder X-ray diffraction (PXRD) analysis revealed that Cr2O 3 is

  4. Molecular depth profiling of organic and biological materials

    Fletcher, John S. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, Manchester M60 1QD (United Kingdom)]. E-mail: John.Fletcher@manchester.ac.uk; Conlan, Xavier A. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, Manchester M60 1QD (United Kingdom); Lockyer, Nicholas P. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, Manchester M60 1QD (United Kingdom); Vickerman, John C. [Surface Analysis Research Centre, School of Chemical Engineering and Analytical Science, University of Manchester, Manchester M60 1QD (United Kingdom)

    2006-07-30

    Atomic depth profiling using secondary ion mass spectrometry, SIMS, is common in the field micro-electronics; however, the generation of molecular information as a function of sample depth is difficult due to the accumulation of damage both on and beneath the sample surface. The introduction of polyatomic ion beams such as SF{sub 5} and C{sub 60} have raised the possibility of overcoming this problem as they deposit the majority of their energy in the upper surface of the sample resulting in increased sputter yields but with a complimentary reduction in sub-surface damage accumulation. In this paper we report the depth profile analysis of the bio-polymer polycaprolactone, PCL, using the polyatomic ions Au{sub 3}{sup +} and C{sub 60}{sup +} and the monoatomic Au{sup +}. Results are compared to recent analysis of a similar sample using SF{sub 5}{sup +}. C{sub 60}{sup +} depth profiling of cellulose is also demonstrated, an experiment that has been reported as unsuccessful when attempted with SF{sub 5}{sup +} implications for biological analysis are discussed.

  5. ISIS muons for materials and molecular science studies

    King, Philip J C; Cottrell, Stephen P; Hillier, Adrian D; Cox, Stephen F J; De Renzi, Roberto

    2013-01-01

    This paper marks the first 25 years of muon production at ISIS and the creation in that time of a facility dedicated to the use of these elementary particles as unique microscopic probes in condensed matter and molecular science. It introduces the basic techniques of muon spin rotation, relaxation and resonance, collectively known as μSR, that were already in use by specialist groups at other accelerator labs by the mid-1980s. It describes how these techniques have been implemented and made available at ISIS, beginning in 1987, and how they have evolved and improved since then. Ever widening applications embrace magnetism, superconductivity, interstitial diffusion and charge transport, semiconductors and dielectrics, chemical physics and radical chemistry. Over these first 25 years, a fully supported user facility has been established, open to all academic and industrial users. It presently comprises four scheduled instruments, optimized for different types of measurement, together with auxiliary equipment for radiofrequency or microwave spin manipulation and future plans for pump–probe laser excitation. (comment)

  6. An eco-friendly molecularly imprinted fluorescence composite material based on carbon dots for fluorescent detection of 4-nitrophenol

    Hao, Tongfan; Wei, Xiao; Nie, Yijing; Zhou, Zhiping; Xu, Yeqing; Yan, Yongsheng

    2016-01-01

    We on report an eco-friendly molecularly imprinted material based on carbon dots (C-dots) via a facile and efficient sol–gel polymerization for selective fluorescence detection of 4-nitrophenol (4-NP). The amino-modified C-dots were firstly synthesized by a hydrothermal process using citric acid as the carbon source and poly(ethyleneimine) as the surface modifier, and then after a sol–gel molecular imprinting process, the molecularly imprinted fluorescence material was obtained. The material (MIP-C-dots) showed strong fluorescence from C-dots and high selectivity due to the presence of a molecular imprint. After the detection conditions were optimized, the relative fluorescence intensity (F_0/F) of MIP-C-dots presented a good linearity with 4-NP concentrations in the linear range of 0.2 − 50 μmol L"-"1 with a detection limit (3σ/k) of 0.06 μmol L"-"1. In addition, the correlation coefficient was 0.9978 and the imprinting factor was 2.76. The method was applicable to the determination of trace 4-NP in Yangtze River water samples and good recoveries from 92.6–107.3 % were obtained. The present study provides a general strategy to fabricate materials based on C-dots with good fluorescence property for selective fluorescence detection of organic pollutants. (author)

  7. Clinical and molecular features of high-grade osteosarcoma

    Anninga, Jakob Klaas

    2013-01-01

    It can be concluded from this thesis that high-grade osteosarcoma is at clinical, pathological and molecular level a heterogeneous disease. To treat high-grade osteosarcoma, neo-adjuvant chemotherapy should be combined with radical surgery, irrespective the localization. There are only 4 effective

  8. Multi-scale calculation based on dual domain material point method combined with molecular dynamics

    Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-02-27

    This dissertation combines the dual domain material point method (DDMP) with molecular dynamics (MD) in an attempt to create a multi-scale numerical method to simulate materials undergoing large deformations with high strain rates. In these types of problems, the material is often in a thermodynamically non-equilibrium state, and conventional constitutive relations are often not available. In this method, the closure quantities, such as stress, at each material point are calculated from a MD simulation of a group of atoms surrounding the material point. Rather than restricting the multi-scale simulation in a small spatial region, such as phase interfaces, or crack tips, this multi-scale method can be used to consider non-equilibrium thermodynamic e ects in a macroscopic domain. This method takes advantage that the material points only communicate with mesh nodes, not among themselves; therefore MD simulations for material points can be performed independently in parallel. First, using a one-dimensional shock problem as an example, the numerical properties of the original material point method (MPM), the generalized interpolation material point (GIMP) method, the convected particle domain interpolation (CPDI) method, and the DDMP method are investigated. Among these methods, only the DDMP method converges as the number of particles increases, but the large number of particles needed for convergence makes the method very expensive especially in our multi-scale method where we calculate stress in each material point using MD simulation. To improve DDMP, the sub-point method is introduced in this dissertation, which provides high quality numerical solutions with a very small number of particles. The multi-scale method based on DDMP with sub-points is successfully implemented for a one dimensional problem of shock wave propagation in a cerium crystal. The MD simulation to calculate stress in each material point is performed in GPU using CUDA to accelerate the

  9. Wall-collision line broadening of molecular oxygen within nanoporous materials

    Xu, Can T.; Lewander, Maerta; Andersson-Engels, Stefan; Svensson, Tomas; Svanberg, Sune [Department of Physics, Lund University, P. O. Box 118, SE-221 00 Lund (Sweden); Adolfsson, Erik [Ceramic Materials, SWEREA IVF, Box 104, SE-431 22 Moelndal (Sweden)

    2011-10-15

    Wall-collision broadening of near-infrared absorption lines of molecular oxygen confined in nanoporous zirconia is studied by employing high-resolution diode-laser spectroscopy. The broadening is studied for pores of different sizes under a range of pressures, providing new insights on how wall collisions and intermolecular collisions influence the total spectroscopic line profile. The pressure series show that wall-collision broadening is relatively more prominent under reduced pressures, enabling sensitive means to probe pore sizes of porous materials. In addition, we show that the total wall-collision-broadened profile strongly deviates from a Voigt profile and that wall-collision broadening exhibits an additive-like behavior to the pressure and Doppler broadening.

  10. Molecular beam epitaxy of three-dimensional Dirac material Sr3PbO

    Samal, D.; Nakamura, H.; Takagi, H.

    2016-07-01

    A series of anti-perovskites including Sr3PbO are recently predicted to be a three-dimensional Dirac material with a small mass gap, which may be a topological crystalline insulator. Here, we report the epitaxial growth of Sr3PbO thin films on LaAlO3 using molecular beam epitaxy. X-ray diffraction indicates (001) growth of Sr3PbO, where [110] of Sr3PbO matches [100] of LaAlO3. Measurements of the Sr3PbO films with parylene/Al capping layers reveal a metallic conduction with p-type carrier density of ˜1020 cm-3. The successful growth of high quality Sr3PbO film is an important step for the exploration of its unique topological properties.

  11. High temperature fracture of ceramic materials

    Wiederhorn, S.M.

    1979-01-01

    A review is presented of fracture mechanisms and methods of lifetime prediction in ceramic materials. Techniques of lifetime prediction are based on the science of fracture mechanics. Application of these techniques to structural ceramics is limited by our incomplete understanding of fracture mechanisms in these materials, and by the occurrence of flaw generation in these materials at elevated temperatures. Research on flaw generation and fracture mechanisms is recommended as a way of improving the reliability of structural ceramics

  12. Multiscale Modeling using Molecular Dynamics and Dual Domain Material Point Method

    Dhakal, Tilak Raj [Los Alamos National Lab. (LANL), Los Alamos, NM (United States). Theoretical Division. Fluid Dynamics and Solid Mechanics Group, T-3; Rice Univ., Houston, TX (United States)

    2016-07-07

    For problems involving large material deformation rate, the material deformation time scale can be shorter than the material takes to reach a thermodynamical equilibrium. For such problems, it is difficult to obtain a constitutive relation. History dependency become important because of thermodynamic non-equilibrium. Our goal is to build a multi-scale numerical method which can bypass the need for a constitutive relation. In conclusion, multi-scale simulation method is developed based on the dual domain material point (DDMP). Molecular dynamics (MD) simulation is performed to calculate stress. Since the communication among material points is not necessary, the computation can be done embarrassingly parallel in CPU-GPU platform.

  13. The molecular characteristics of pyrogenic organic materials and their aqueous leachates

    Wozniak, A. S.; Hatcher, P.; Mitra, S.; Bostick, K. W.; Zimmerman, A. R.

    2016-12-01

    Pyrogenic organic matter (Py-OM), or black carbon, is known to impact soil chemistry, pollutant transport, regional and global carbon cycling, and climate. Py-OM is incorporated into soils via atmospheric deposition (e.g., from biomass, fossil fuel combustion) or direct applications by humans (e.g., biochars applied for agricultural production). Due to its presumed refractory and immobile nature, soil Py-OM is thought to be efficiently buried, sequestering atmospheric CO2. However, tracers of dissolved Py-OM (Py-DOM) have been detected in appreciable quantities in riverine, estuarine, and oceanic waters suggesting that Py-OM is more mobile in the environment than expected. The molecular characteristics of Py-OM are likely to be a controlling factor in the quantities and impacts of Py-DOM released to aqueous systems. Yet, little is known about the detailed molecular composition of these materials, let alone how those molecular characteristics vary with combustion conditions or are altered by environmental processes. Here, we examine oak and grass Py-OM (combusted over a range of temperatures), natural Py-OM (chars aged in the environment for variable lengths of time), and their Py-DOM leachates via nuclear magnetic resonance spectroscopy (NMR) and Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS). Multi-CP 13C NMR analyses of Py-OM materials and 1H NMR analyses of corresponding Py-DOM leachates reveal that Py-OM combustion temperature, environmental exposure, and molecular characteristics are reflected in Py-DOM quantities and characteristics. The relative amounts of aromatic C in Py-OM 1) decreases with environmental exposure, the relative oxygen-content in both Py-OM and Py-DOM, and the amount of Py-DOC released per g of Py-OC but 2) is positively correlated with combustion temperature and the relative contributions of acetate and aliphatic hydrogens (CH2) in Py-DOM. Preliminary FTICR-MS analyses show Py-DOM produced from oak at 400 °C to

  14. High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

    Ilknur Erucar

    2018-02-01

    Full Text Available Metal organic frameworks (MOFs have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure–performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

  15. High-throughput Molecular Simulations of MOFs for CO2 Separation: Opportunities and Challenges

    Erucar, Ilknur; Keskin, Seda

    2018-02-01

    Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

  16. Materials learning from life: concepts for active, adaptive and autonomous molecular systems.

    Merindol, Rémi; Walther, Andreas

    2017-09-18

    Bioinspired out-of-equilibrium systems will set the scene for the next generation of molecular materials with active, adaptive, autonomous, emergent and intelligent behavior. Indeed life provides the best demonstrations of complex and functional out-of-equilibrium systems: cells keep track of time, communicate, move, adapt, evolve and replicate continuously. Stirred by the understanding of biological principles, artificial out-of-equilibrium systems are emerging in many fields of soft matter science. Here we put in perspective the molecular mechanisms driving biological functions with the ones driving synthetic molecular systems. Focusing on principles that enable new levels of functionalities (temporal control, autonomous structures, motion and work generation, information processing) rather than on specific material classes, we outline key cross-disciplinary concepts that emerge in this challenging field. Ultimately, the goal is to inspire and support new generations of autonomous and adaptive molecular devices fueled by self-regulating chemistry.

  17. High Fidelity Raman Chemical Imaging of Materials

    Bobba, Venkata Nagamalli Koteswara Rao

    The development of high fidelity Raman imaging systems is important for a number of application areas including material science, bio-imaging, bioscience and healthcare, pharmaceutical analysis, and semiconductor characterization. The use of Raman imaging as a characterization tool for detecting the amorphous and crystalline regions in the biopolymer poly-L-lactic acid (PLLA) is the precis of my thesis. In the first chapter, a brief insight about the basics of Raman spectroscopy, Raman chemical imaging, Raman mapping, and Raman imaging techniques has been provided. The second chapter contains details about the successful development of tailored sample of PLLA. Biodegradable polymers are used in areas of tissue engineering, agriculture, packaging, and in medical field for drug delivery, implant devices, and surgical sutures. Detailed information about the sample preparation and characterization of these cold-drawn PLLA polymer substrates has been provided. Wide-field Raman hyperspectral imaging using an acousto-optic tunable filter (AOTF) was demonstrated in the early 1990s. The AOTF contributed challenges such as image walk, distortion, and image blur. A wide-field AOTF Raman imaging system has been developed as part of my research and methods to overcome some of the challenges in performing AOTF wide-field Raman imaging are discussed in the third chapter. This imaging system has been used for studying the crystalline and amorphous regions on the cold-drawn sample of PLLA. Of all the different modalities that are available for performing Raman imaging, Raman point-mapping is the most extensively used method. The ease of obtaining the Raman hyperspectral cube dataset with a high spectral and spatial resolution is the main motive of performing this technique. As a part of my research, I have constructed a Raman point-mapping system and used it for obtaining Raman hyperspectral image data of various minerals, pharmaceuticals, and polymers. Chapter four offers

  18. Molecular dynamics simulations of interactions between hydrogen and fusion-relevant materials

    Rooij, Dagmar de

    2010-01-01

    In a thermonuclear reactor fusion between hydrogen isotopes takes place, producing helium and energy. The so-called divertor is the part of the fusion reactor vessel where the plasma is neutralized in order to exhaust the helium. The surface plates of the divertor are subjected to high heat loads and high fluxes of energetic hydrogen and helium. In the next generation fusion device - the tokamak ITER - the expected conditions at the plates are particle fluxes exceeding 10 24 per second and square metre, particle energies ranging from 1 to 100 eV and an average heat load of 10 MW per square metre. Two materials have been identified as candidates for the ITER divertor plates: carbon and tungsten. Since there are currently no fusion devices that can create these harsh conditions, it is unknown how the materials will behave in terms of erosion and hydrogen retention. To gain more insight in the physical processes under these conditions molecular dynamics simulations have been conducted. Since diamond has been proposed as possible plasma facing material, we have studied erosion and hydrogen retention in diamond and amorphous hydrogenated carbon (a-C:H). As in experiments, diamond shows a lower erosion yield than a-C:H, however the hydrogen retention in diamond is much larger than in a-C:H and also hardly depending on the substrate temperature. This implies that simple heating of the surface is not sufficient to retrieve the hydrogen from diamond material, whereas a-C:H readily releases the retained hydrogen. So, in spite of the higher erosion yield carbon material other than diamond seems more suitable. Experiments suggest that the erosion yield of carbon material decreases with increasing flux. This was studied in our simulations. The results show no flux dependency, suggesting that the observed reduction is not a material property but is caused by external factors as, for example, redeposition of the erosion products. Our study of the redeposition showed that the

  19. Nanomechanical analysis of high performance materials

    2014-01-01

    This book is intended for researchers who are interested in investigating the nanomechanical properties of materials using advanced instrumentation techniques. The chapters of the book are written in an easy-to-follow format, just like solved examples. The book comprehensively covers a broad range of materials such as polymers, ceramics, hybrids, biomaterials, metal oxides, nanoparticles, minerals, carbon nanotubes and welded joints. Each chapter describes the application of techniques on the selected material and also mentions the methodology adopted for the extraction of information from the raw data. This is a unique book in which both equipment manufacturers and equipment users have contributed chapters. Novices will learn the techniques directly from the inventors and senior researchers will gain in-depth information on the new technologies that are suitable for advanced analysis. On the one hand, fundamental concepts that are needed to understand the nanomechanical behavior of materials is included in t...

  20. Material fatigue in high pressure piping

    Brunne, W.C. [Pro Novum, Research and Technological Services, Ltd, Katowice, (Poland)

    1998-12-31

    The present paper describes a type of damage to four-way cross pieces on live steam and reheated steam pipelines. The results of metallographic examination and strength tests are presented. The occurring mechanisms of material degradation, i.e. low-cycle fatigue and hydrogen corrosion are discussed. The both mechanisms result in the corrosion fatigue of the material causing the failure of cross pieces. A new design of cross piece was proposed. (orig.) 5 refs.

  1. Approaches for Making High Performance Polymer Materials from Commodity Polymers

    Xu Xi

    2004-01-01

    A brief surrey of ongoing research work done for improving and enhancing the properties of commodity polymers by the author and author's colleagues is given in this paper. A series of high performance polymers and polymer nanomaterials were successfully prepared through irradiation and stress-induced reactions of polymers and hydrogen bonding. The methods proposed are viable, easy in operation, clean and efficient.1. The effect of irradiation source (UV light, electron beam, γ -ray and microwave), irradiation dose, irradiation time and atmosphere etc. on molecular structure of polyolefine during irradiation was studied. The basic rules of dominating oxidation, degradation and cross-linking reactions were mastered. Under the controlled conditions, cross-linking reactions are prevented, some oxygen containing groups are introduced on the molecular chain of polyolefine to facilitate the interface compatibility of their blends. A series of high performance polymer materials: u-HDPE/PA6,u-HDPE/CaCO3, u-iPP/STC, γ-HDPE/STC, γ-LLDPE/ATH, e-HDPE, e-LLDPE and m-HDPEfilled system were prepared (u- ultraviolet light irradiated, γ- γ-ray irradiated, e- electron beam irradiated, m- microwave irradiated)2. The effect of ultrasonic irradiation, jet and pan-milling on structure and changes in properties of polymers were studied. Imposition of critical stress on polymer chain can cause the scission of bonds to form macroradicals. The macroradicals formed in this way may recombine or react with monomer or other radicals to form linear, branched or cross-linked polymers or copolymers. About 20 kinds of block/graft copolymers have been synthesized from polymer-polymer or polymer-monomer through ultrasonic irradiation.Through jet-milling, the molecular weight of PVC is decreased somewhat, the intensity of its crystalline absorption bonds becomes indistinct. The processability, the yield strength, strength at break and elongation at break of PVC get increased quite a lot after

  2. Translucency and Strength of High Translucency Monolithic Zirconium Oxide Materials

    2016-05-17

    Zirconium -Oxide Materials presented at/published to the Journal of General Dentistry with MDWI 41-108, and has been assigned local file #16208. 2...Zirconia-Oxide Materials 6. TITLE OF MATERIAL TO BE PUBLISHED OR PRESENTED: Translucency and Strength of High-Translucency Monolithic Zirconium -Oxide...OBSOLETE 48. DATE Page 3 of 3 Pages Translucency and Strength of High-Translucency Monolithic Zirconium -Oxide Materials Abstract Dental materials

  3. High- and low-molecular-mass microbial surfactants.

    Rosenberg, E; Ron, E Z

    1999-08-01

    Microorganisms synthesize a wide variety of high- and low-molecular-mass bioemulsifiers. The low-molecular-mass bioemulsifiers are generally glycolipids, such as trehalose lipids, sophorolipids and rhamnolipids, or lipopeptides, such as surfactin, gramicidin S and polymyxin. The high-molecular-mass bioemulsifiers are amphipathic polysaccharides, proteins, lipopolysaccharides, lipoproteins or complex mixtures of these biopolymers. The low-molecular-mass bioemulsifiers lower surface and interfacial tensions, whereas the higher-molecular-mass bioemulsifiers are more effective at stabilizing oil-in-water emulsions. Three natural roles for bioemulsifiers have been proposed: (i) increasing the surface area of hydrophobic water-insoluble growth substrates; (ii) increasing the bioavailability of hydrophobic substrates by increasing their apparent solubility or desorbing them from surfaces; (iii) regulating the attachment and detachment of microorganisms to and from surfaces. Bioemulsifiers have several important advantages over chemical surfactants, which should allow them to become prominent in industrial and environmental applications. The potential commercial applications of bioemulsifiers include bioremediation of oil-polluted soil and water, enhanced oil recovery, replacement of chlorinated solvents used in cleaning-up oil-contaminated pipes, vessels and machinery, use in the detergent industry, formulations of herbicides and pesticides and formation of stable oil-in-water emulsions for the food and cosmetic industries.

  4. High belite cement from alternative raw materials

    Ghorab, H. Y.

    2014-05-01

    Full Text Available Three high belite laboratory clinkers were prepared from traditional and alternative raw materials. Reference clinker was obtained from 77% limestone, 11% sandy clays, 11% fatty clays and 1% iron scales. The fatty clays were replaced by red brick powder in the raw meal of the second clinker and were lowered to 2% with the replacement of 10% of the limestone by egg shells in the third clinker. The SEM examination revealed clear presence of crossed striae and twinning in the rounded belite grains of the reference clinker caused by the transformation of the α´-belite to the β polymorph. Striae were weaker in the second and third clinkers indicating a probable stabilization of the α ‘-belite polymorph. Compressive strength of the respective cements were attained first after 28 days and the early strength did not improve with increasing fineness. Higher compressive strength values were found for the cement prepared from second clinker.Se han preparado tres clinkeres de laboratorio con altos contenidos en belita a partir de materias primas tradicionales y alternativas. El clinker de referencia se obtuvo a partir de una mezcla de caliza, arcillas arenosas y grasas y limaduras de hierro. Las arcillas grasas fueron sustituidas por polvo de ladrillo rojo en la preparación del segundo clinker, y en el tercero el contenido de arcilla grasa fue de solo un 2% y parte de la caliza fue sustituida por cascara de huevo. El estudio realizado por SEM muestra superficies estriadas alrededor de los granos de belita que indican una transformación del polimorfo α´ a la forma β-C₂S, durante el enfriamiento. Esas estrías son menos marcadas en el segundo y tercer clinker, indicando, una estabilización del polimorfo α´-C₂S. Los valores de resistencias a compresión de los correspondientes cementos, a 28 días de curado, no se ven incrementados por la finura de dichos cementos. Las mayores resistencias se obtuvieron en el cemento preparado a partir del cl

  5. 1982 Annual status report: high-temperature materials

    Van de Voorde, M.

    1983-01-01

    The High Temperature Materials Programme is executed at the JRC, Petten Establishment and has for the 1980/83 programme period the objective to promote within the European Community the development of high temperature materials required for future energy technologies. Materials and engineering studies include: corrosion with or without load, mechanical properties under static or dynamic loads, surface protection creep of tubular components in corrosive environments and high temperature materials data bank

  6. Highly luminescent Eu{sup 3+}-doped benzenetricarboxylate based materials

    Silva, Ivan G.N. [Departamento de Química Fundamental, Instituto de Química da Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo 05508-900, SP (Brazil); Mustafa, Danilo, E-mail: dmustafa@iq.usp.br [Departamento de Química Fundamental, Instituto de Química da Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo 05508-900, SP (Brazil); Andreoli, Bruno [Departamento de Química Fundamental, Instituto de Química da Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo 05508-900, SP (Brazil); Felinto, Maria C.F.C. [Centro de Química do Meio Ambiente, Instituto de Pesquisas Energéticas e Nucleares, Av. Prof. Lineu Prestes 2242, São Paulo 05508-000, SP (Brazil); Malta, Oscar L. [Departamento de Química Fundamental, Universidade Federal de Pernambuco, Av. Prof. Moraes Rego, 1235, Recife 50670-90, PE (Brazil); Brito, Hermi F., E-mail: hefbrito@iq.usp.br [Departamento de Química Fundamental, Instituto de Química da Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo 05508-900, SP (Brazil)

    2016-02-15

    [RE(TMA)] anhydrous complexes (RE{sup 3+}: Y, Gd and Lu) present high red emission intensity with a quantum efficiency (~45%) for the [Y(TMA):Eu{sup 3+}] complexes, due to the absence of non-radioactive decay pathways mediated by water molecules. The complexes were prepared in mild conditions. All the compounds are crystalline and thermostable up to 460 °C. Phosphorescence data of the complexes with Y, Gd and Lu show that the T{sub 1} state of the TMA{sup 3−} anion has energy higher than the {sup 5}D{sub 0} emitting level of the Eu{sup 3+} ion, indicating that the ligand can act as an intramolecular energy sensitizer. The photoluminescence properties of the doped materials were studied based on the excitation and emission spectra and luminescence decay curves. The experimental intensity parameters (Ω{sub λ}), lifetimes (τ), radiative (A{sub rad}) and non-radiative (A{sub nrad}) decay rates were determined and discussed. - Highlights: • Highly luminescent Europium doped anhydrous complexes. • Efficient monochromatic red light conversion molecular devices (LCMDs). • High emission quantum efficiencies.

  7. High Molecular Weight Forms of Mammalian Respiratory Chain Complex II

    Kovářová, Nikola; Mráček, Tomáš; Nůsková, Hana; Holzerová, Eliška; Vrbacký, Marek; Pecina, Petr; Hejzlarová, Kateřina; Klučková, Katarína; Rohlena, Jakub; Neužil, Jiří; Houštěk, Josef

    2013-01-01

    Roč. 8, č. 8 (2013), e71869 E-ISSN 1932-6203 R&D Projects: GA ČR(CZ) GPP303/10/P227; GA MŠk(CZ) LL1204; GA MZd(CZ) NT12370; GA ČR(CZ) GAP301/10/1937 Institutional research plan: CEZ:AV0Z50520701 Institutional support: RVO:67985823 Keywords : supercomplexes * high molecular weihgt forms of complex II * native electrophoretic systems Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 3.534, year: 2013

  8. High-temperature annealing of graphite: A molecular dynamics study

    Petersen, Andrew; Gillette, Victor

    2018-05-01

    A modified AIREBO potential was developed to simulate the effects of thermal annealing on the structure and physical properties of damaged graphite. AIREBO parameter modifications were made to reproduce Density Functional Theory interstitial results. These changes to the potential resulted in high-temperature annealing of the model, as measured by stored-energy reduction. These results show some resemblance to experimental high-temperature annealing results, and show promise that annealing effects in graphite are accessible with molecular dynamics and reactive potentials.

  9. "Intelligent" design of molecular materials: Understanding the concepts of design in supramolecular synthesis of network solids

    Moulton, Brian D.

    This work endeavors to delineate modern paradigms for crystal engineering, i.e. the design and supramolecular synthesis of functional molecular materials. Paradigms predicated on an understanding of the geometry of polygons and polyhedra are developed. The primary focus is on structural determination by single crystal X-ray crystallography, structural interpretation using a suite of graphical visualization and molecular modeling software, and on the importance of proper graphical representation in the presentation and explanation of crystal structures. A detailed analysis of a selected series of crystal structures is presented. The reduction of these molecular networks to schematic representations that illustrate their fundamental connectivity facilitates the understanding of otherwise complex supramolecular solids. Circuit symbols and Schlafli notation are used to describe the network topologies, which enables networks of different composition and metrics to be easily compared. This reveals that molecular orientations in the crystals and networks are commensurate with networks that can be derived from spherical close packed lattices. The development of a logical design strategy for a new class of materials based on our understanding of the chemical composition and topology of these networks is described. The synthesis and crystal structure of a series of new materials generated by exploitation of this design strategy is presented, in addition to a detailed analysis of the topology of these materials and their relationship to a 'parent' structure. In summary, this dissertation demonstrates that molecular polygons can self-assemble at their vertexes to produce molecular architectures and crystal structures that are consistent with long established geometric dogma. The design strategy represents a potentially broad ranging approach to the design of nanoporous structures from a wide range of chemical components that are based on molecular shape rather than chemical

  10. Development of highly effective neutron shields and neutron absorbing materials

    Tsuda, K.; Matsuda, F.; Taniuchi, H.; Yuhara, T.; Iida, T.

    1993-01-01

    A wide range of materials, including polymers and hydrogen-occluded alloys that might be usable as the neutron shielding material were examined. And a wide range of materials, including aluminum alloys that might be usable as the neutron-absorbing material were examined. After screening, the candidate material was determined on the basis of evaluation regarding its adaptabilities as a high-performance neutron-shielding and neutron-absorbing material. This candidate material was manufactured for trial, after which material properties tests, neutron-shielding tests and neutron-absorbing tests were carried out on it. The specifications of this material were thus determined. This research has resulted in materials of good performance; a neutron-shielding material based on ethylene propylene rubber and titanium hydride, and a neutron-absorbing material based on aluminum and titanium hydride. (author)

  11. Molecular events leading to HPV-induced high grade neoplasia

    Saskia M. Wilting

    2016-12-01

    Full Text Available Cervical cancer is initiated by high-risk types of the human papillomavirus (hrHPV and develops via precursor stages, called cervical intraepithelial neoplasia (CIN. High-grade CIN lesions are considered true precancerous lesions when the viral oncogenes E6 and E7 are aberrantly expressed in the dividing cells. This results in abolishment of normal cell cycle control via p53 and pRb degradation. However, it has become clear that these viral oncogenes possess additional oncogenic properties, including interference with the DNA methylation machinery and mitotic checkpoints. Identification of the resulting molecular events leading to high-grade neoplasia will 1 increase our understanding of cervical carcinogenesis, 2 yield biomarkers for early diagnosis, and 3 identify therapeutic targets for HPV-induced (pre cancerous lesions.This review will briefly summarise current advances in our understanding of the molecular alterations in the host cell genome that occur during HPV-induced carcinogenesis.

  12. High Performance Lead--free Piezoelectric Materials

    Gupta, Shashaank

    2013-01-01

    Piezoelectric materials find applications in number of devices requiring inter-conversion of mechanical and electrical energy.  These devices include different types of sensors, actuators and energy harvesting devices. A number of lead-based perovskite compositions (PZT, PMN-PT, PZN-PT etc.) have dominated the field in last few decades owing to their giant piezoresponse and convenient application relevant tunability. With increasing environmental concerns, in the last one decade, focus has be...

  13. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

    Dubbeldam, D.; Calero, S.; Ellis, D.E.; Snurr, R.Q.

    2016-01-01

    A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving

  14. (TMTSF)2X materials and structural implications for low-dimensional polymeric and disordered molecular semiconductors

    Bechgaard, Klaus; Nielsen, Martin Meedom; Krebs, Frederik C

    2000-01-01

    The structural characteristics and the relation to the electronic properties of three types of molecular materials are discussed. In TMTSF2X salts a triclinic unit cell it suggested to be important in avoiding a 2k(F) Peierls distortion. In polythiophenes appropriate ordering of microcrystallites...

  15. The mechanical properties modeling of nano-scale materials by molecular dynamics

    Yuan, C.; Driel, W.D. van; Poelma, R.; Zhang, G.Q.

    2012-01-01

    We propose a molecular modeling strategy which is capable of mod-eling the mechanical properties on nano-scale low-dielectric (low-k) materials. Such modeling strategy has been also validated by the bulking force of carbon nano tube (CNT). This modeling framework consists of model generation method,

  16. Stepwise transformation of the molecular building blocks in a porphyrin-encapsulating metal-organic material

    Zhang, ZhenJie; Wojtas, Łukasz; Eddaoudi, Mohamed; Zaworotko, Michael J.

    2013-01-01

    When immersed in solutions containing Cu(II) cations, the microporous metal-organic material P11 ([Cd4(BPT)4]·[Cd(C 44H36N8)(S)]·[S], BPT = biphenyl-3,4′,5-tricarboxylate) undergoes a transformation of its [Cd 2(COO)6]2- molecular building blocks

  17. Phase behaviour of macromolecular liquid crystalline materials. Computational studies at the molecular level

    Stimson, Lorna M.

    2003-01-01

    Molecular simulations provide an increasingly useful insight into the static and dynamic characteristics of materials. In this thesis molecular simulations of macro-molecular liquid crystalline materials are reported. The first liquid crystalline material that has been investigated is a side chain liquid crystal polymer (SCLCP). In this study semi-atomistic molecular dynamics simulations have been conducted at a range of temperatures and an aligning potential has been applied to mimic the effect of a magnetic field. In cooling the SCLCP from an isotropic melt, microphase separation was observed yielding a domain structure. The application of a magnetic field to this structure aligns the domains producing a stable smectic mesophase. This is the first study in which mesophases have been observed using an off-lattice model of a SCLCP. The second material that has been investigated is a dendrimer with terminal mesogenic functionalization. Here, a multi-scale approach has been taken with Monte Carlo studies of a single dendrimer molecule in the gas phase at the atomistic level, semi-atomistic molecular dynamics of a single molecule in liquid crystalline solvents and a coarse-grained molecular dynamics study of the dendrimer in the bulk. The coarse-grained model has been developed and parameterized using the results of the atomistic and semi-atomistic work. The single molecule studies showed that the liquid crystalline dendrimer was able to change its structure by conformational changes in the flexible chains that link the mesogenic groups to the core. Structural change was seen under the application of a mean field ordering potential in the gas phase, and in the presence of liquid crystalline solvents. No liquid crystalline phases were observed for the bulk phase studies of the coarse-grained model. However, when the length of the mesogenic units was increased there was some evidence for microphase separation in these systems. (author)

  18. Muon radiography technology for detecting high-Z materials

    Ma Lingling; Wang Wenxin; Zhou Jianrong; Sun Shaohua; Liu Zuoye; Li Lu; Du Hongchuan; Zhang Xiaodong; Hu Bitao

    2010-01-01

    This paper studies the possibility of using the scattering of cosmic muons to identify threatening high-Z materials. Various scenarios of threat material detection are simulated with the Geant4 toolkit. PoCA (Point of Closest Approach) algorithm reconstructing muon track gives 3D radiography images of the target material. Z-discrimination capability, effects of the placement of high-Z materials, shielding materials inside the cargo, and spatial resolution of position sensitive detector for muon radiography are carefully studied. Our results show that a detector position resolution of 50 μm is good enough for shielded materials detection. (authors)

  19. Molecular beam epitaxy growth and characterization of two-six materials for visible semiconductor lasers

    Zeng, Linfei

    This thesis proposes the molecular beam epitaxy (MBE) growth and characterization of a new Znsb{x}Cdsb{y}Mgsb{(1-x-y)}Se based semiconductor materials system on InP substrates for visible light emitting diodes (LED) and lasers. The growth conditions for lattice-matched Znsb{x}Cdsb{y}Mgsb{(1-x-y)}Se layers with the desired bandgap have been established and optimized. A chemical etching technique to measure the defect density of Znsb{x}Cdsb{y}Mgsb{(1-x-y)}Se materials has been established. The accuracy of this method for revealing stacking faults and dislocations was verified by plan-view TEM. Using the techniques such as III-V buffer layer, Zn-irradiation, low-temperature growth, ZnCdSe interfacial layer and growth interruption to improve the quality of the interface of III-V and II-VI, the material quality of Znsb{x}Cdsb{y}Mgsb{(1-x-y)}Se has been improved dramatically. Defect density has been reduced from 10sp{10}\\ cmsp{-2} to {˜}5×10sp4\\ cmsp{-2}. The properties of this material system such as the quality and strain state in the epilayer, the dependence of bandgap on temperature, and the band offset have been studied by using double crystal x-ray diffraction, photoluminescence and capacitance voltage measurements. The ZnCdSe/ZnCdMgSe based quantum well (QW) structures have been grown and studied. Optically pumped lasing with emission range from red to blue has been obtained from ZnCdSe/ZnCdMgSe based separate-confinement single QW laser structures. The results demonstrate the potential for these materials as integrated full color display devices. Preliminary studies of the degradation behavior of ZnCdSe/ZnCdMgSe QW were performed. No dark line defects (DLDs) were observed during the degradation. A very strong room temperature differential negative resistance behavior was observed from Al/Znsb{0.61}Cdsb{0.39}Se/nsp+-InP devices, which is useful in millimeter-wave applications. We also found that these devices can be set to either in highly conductive or

  20. Enabling Technologies for High-Throughput Screening of Nano-Porous Materials: Collaboration with the Nanoporous Materials Genome Center

    Schmidt, Jordan [Univ. of Wisconsin, Madison, WI (United States). Dept. of Chemistry

    2016-01-21

    The overarching goal of this research was to develop new methodologies to enable the accurate and efficient modeling of complex materials using computer simulations. Using inter-molecular interaction energies calculated via an accurate but computationally expensive approach (symmetry-adapted perturbation theory), we parameterized efficient next-generation “force fields” to utilize in subsequent simulations. Since the resulting force fields incorporate much of the relevant physics of inter-molecular interactions, they consequently exhibit high transferability from one material to another. This transferability enables the modeling of a wide range of novel materials without additional computational cost. While this approach is quite general, a particular emphasis of this research involved applications to so-called “metal-organic framework”(MOF) materials relevant to energy-intensive gas separations. We focused specifically on CO2/N2 selectivity, which is a key metric for post combustion CO2 capture efforts at coal-fired power plants. The gas adsorption capacities and selectivity of the MOFs can be tailored via careful functionalization. We have demonstrated that our force fields exhibit predictive accuracy for a wide variety of functionalized MOFs, thus opening the door for the computational design of “tailored” materials for particular separations. Finally, we have also demonstrated the importance of accounting for the presence of reactive contaminant species when evaluating the performance of MOFs in practical applications.

  1. Review of high Z materials for PSI applications

    Tanabe, Tetsuo; Noda, Nobuaki; Nakamura, Hiroo.

    1992-06-01

    Application of carbon based low Z materials to PFM has significantly improved plasma parameters in large tokamaks. There are, however, serious concerns of erosion, neutron damage etc. for application of low Z materials in future D - T burning machine. To apply high Z metals to PFM, there are several issues to be solved; high Z impurity production by sputtering, their accumulation in plasma center, and high radiation loss. Because of these concerns high Z metals are not widely employed nor planned to be used in the present large tokamaks. Since our efforts have been concentrated to optimize the low Z materials, little systematic investigations for high Z materials in tokamak have been done, lacking data base especially those concerning the impacts on plasma core. In order to employ high Z material as PFM near future, material properties related to impurity production and hydrogen recycling are reviewed and discussed what is important and what shall be done. (author) 109 refs

  2. High molecular somatostatin, an interfering factor in radioimmunoassay

    Diel, F.; Schneider, E.; Baumann, H.

    1977-01-01

    Cyclic Tyr 1 -somatostatin (Tyr 1 -SRIF) is radioiodinated by the lactoperoxidase method. Purification is achieved by Sephadex G-25 adsorption chromatography. Specific anti-SRIF serum (FA1) has been raised in rabbits. A dose response curve is obtained in the range of 5 - 5,000 pg per tube using an antiserum dilution of 1:2,000. There is little cross-reaction with linear somatostatin and none with ocytocin, (lys-, arg-) vasopressin, valinomycin, polymyxin, insulin, glucagon, human growth hormone (hGH), and thyrotropin-releasing hormone (TRH). For recovery tests, extraction procedures are necessary. Thin-layer chromatography (TLC) and polyacrylamide-disc-electrophoresis (Disc-PAGE) are performed to identify the presumed high molecular 125 I-Tyr 1 -SRIF associate. This high molecular associate may represent an interfering factor in the radioimmunoassay for cyclic SRIF. (orig./AJ) [de

  3. Designing an educative curriculum unit for teaching molecular geometry in high school chemistry

    Makarious, Nader N.

    Chemistry is a highly abstract discipline that is taught and learned with the aid of various models. Among the most challenging, yet a fundamental topic in general chemistry at the high school level, is molecular geometry. This study focused on developing exemplary educative curriculum materials pertaining to the topic of molecular geometry. The methodology used in this study consisted of several steps. First, a diverse set of models were analyzed to determine to what extent each model serves its purpose in teaching molecular geometry. Second, a number of high school teachers and college chemistry professors were asked to share their experiences on using models in teaching molecular geometry through an online questionnaire. Third, findings from the comparative analysis of models, teachers’ experiences, literature review on models and students’ misconceptions, the curriculum expectations of the Next Generation Science Standards and their emphasis on three-dimensional learning and nature of science (NOS) contributed to the development of the molecular geometry unit. Fourth, the developed unit was reviewed by fellow teachers and doctoral-level science education experts and was revised to further improve its coherence and clarity in support of teaching and learning of the molecular geometry concepts. The produced educative curriculum materials focus on the scientific practice of developing and using models as promoted in the Next Generations Science Standards (NGSS) while also addressing nature of science (NOS) goals. The educative features of the newly developed unit support teachers’ pedagogical knowledge (PK) and pedagogical content knowledge (PCK). The unit includes an overview, teacher’s guide, and eight detailed lesson plans with inquiry oriented modeling activities replete with models and suggestions for teachers, as well as formative and summative assessment tasks. The unit design process serves as a model for redesigning other instructional units in

  4. High Strain Rate Characterisation of Composite Materials

    Eriksen, Rasmus Normann Wilken

    -reinforced polymers, were considered, and it was first shown that the loading history controls equilibrium process. Then the High-speed servo-hydraulic test machine was analysed in terms its ability to create a state of constant strain rate in the specimen. The invertible inertial forces in the load train prevented...... from designing and constructing a high-speed servo-hydraulic test machine and by performing a comprehensive test series. The difficulties encountered in the test work could be addressed with the developed analysis. The conclusion was that the High-speed servo-hydraulic test machine is less suited...... for testing fibre-reinforced polymers due to their elastic behaviour and low strain to failure. This is problematic as the High-speed servo-hydraulic test machine closes the gap between quasi-static tests rates and lower strain rates, which are achievable with the Split Hopkinson Pressure Bar. The Split...

  5. Chemical modification of high molecular weight polyethylene through gamma radiation for biomaterials applications

    Raposo, Matheus P.; Rocha, Marisa C.G.

    2015-01-01

    Ultra high molecular weight polyethylene has been used in the medical field due to its high mechanical properties compared to the other polymers. Its main application is in the development of orthopedic implants, which requires high resistance to abrasion. One of the most used methods is the introduction of crosslinks in the polymer through gamma irradiation. In order to prevent oxidation reactions, studies have been developed using tacoferol (vitamin E) as an antioxidant for the material. The ascorbic acid (vitamin C), however, has been appointed as a viable alternative for vitamin E. In this work, a high molecular weight polyethylene grade (HMWPE) and polyethylene samples formulated with vitamin C were submitted to gamma radiation. Thermodynamic-mechanical methods and gel content determinations were used to characterize the samples obtained. The sample containing 1% of vitamin C and irradiated with 50 KGy of gamma radiation presented the highest content of crosslinks. (author)

  6. Solvent extraction of cerium (III) with high molecular weight amines

    Chatterjee, A.; Basu, S.

    1992-01-01

    The use of high molecular weight amines in the extraction of cerium (III) as EDTA complex from neutral aqueous medium is reported. The extraction condition was optimised from the study of effects of several variables like concentration of amine and EDTA pH nature of diluents etc. The method has been applied for the determination of cerium in few mineral samples. (author). 7 refs., 5 tabs

  7. High molecular weight polysaccharide that binds and inhibits virus

    Konowalchuk, Thomas W

    2014-01-14

    This invention provides a high molecular weight polysaccharide capable of binding to and inhibiting virus and related pharmaceutical formulations and methods on inhibiting viral infectivity and/or pathogenicity, as well as immunogenic compositions. The invention further methods of inhibiting the growth of cancer cells and of ameliorating a symptom of aging. Additionally, the invention provides methods of detecting and/or quantifying and/or isolating viruses.

  8. High molecular weight polysaccharide that binds and inhibits virus

    Konowalchuk, Thomas W.; Konowalchuk, Jack

    2017-07-18

    This invention provides a high molecular weight polysaccharide capable of binding to and inhibiting virus and related pharmaceutical formulations and methods of inhibiting viral infectivity and/or pathogenicity, as well as immunogenic compositions. The invention further includes methods of inhibiting the growth of cancer cells and of ameliorating a symptom of aging. Additionally, the invention provides methods of detecting and/or quantifying and/or isolating viruses.

  9. Molecular gas in dusty high-redshift galaxies

    Sharon, Chelsea Electra

    2013-12-01

    We present high-resolution observations of carbon monoxide (CO) emission lines for three high-redshift galaxies in order to determine their molecular gas and star formation properties. These galaxies (SMM J14011+0252, SMM J00266+1708, and SDSS J0901+1814) have large infrared luminosities, which imply high dust enshrouded star formation rates and substantial molecular gas masses. We observed these sources using the Robert C. Byrd Green Bank Telescope, the Karl G. Jansky Very Large Array, the Plateau de Bure Interferometer, and the Submillimeter Array in order to obtain measurements of multiple CO spectral lines, allowing us to determine the physical conditions of the molecular gas. Our high resolution and multi-line CO mapping of SMM J00266+1708 reveals that it is a pair of merging galaxies, whose two components have different gas excitation conditions and different gas kinematics. For SMM J14011+0252 (J14011), we find a near-unity CO(3--2)/CO(1--0) intensity ratio, consistent with a single phase (i.e., a single temperature and density) of molecular gas and different from the average population value for dusty galaxies selected at submillimeter wavelengths. Our radiative transfer modeling (using the large velocity gradient approximation) indicates that converting the CO line luminosity to molecular gas mass requires a Galactic (disk-like) scale factor rather than the typical conversion factor assumed for starbursts. Despite this choice of conversion factor, J14011 falls in the same region of star formation rate surface density and gas mass surface density (the Schmidt-Kennicutt relation) as other starburst galaxies. SDSS J0901+1814 (J0901) was initially selected as a star-forming galaxy at ultraviolet wavelengths, but also has a large infrared luminosity. We use the magnification provided by the strong gravitational lensing affecting this system to examine the spatial variation of the CO excitation within J0901. We find that the CO(3--2)/CO(1--0) line ratio is

  10. Inorganic nanostructured materials for high performance electrochemical supercapacitors

    Liu, Sheng; Sun, Shouheng; You, Xiao-Zeng

    2014-01-01

    Electrochemical supercapacitors (ES) are a well-known energy storage system that has high power density, long life-cycle and fast charge-discharge kinetics. Nanostructured materials are a new generation of electrode materials with large surface area and short transport/diffusion path for ions and electrons to achieve high specific capacitance in ES. This mini review highlights recent developments of inorganic nanostructure materials, including carbon nanomaterials, metal oxide nanoparticles, and metal oxide nanowires/nanotubes, for high performance ES applications.

  11. Pulsed NMR studies of crosslinking and entanglements in high molecular weight linear polydimethylsiloxanes

    Folland, R.; Charlesby, A.

    1977-01-01

    Pulsed NMR studies of proton spin relaxation are used to investigate both radiation-induced cross linking and entanglements in three high molecular weight linear polydimethylsiloxanes (Msub(w) = 26,000, 63,000 and 110,000). Particular emphasis is placed on the spin-spin relaxation since this is determined by the slower relative translational motions of the polymer chains and hence profoundly affected by the presence of intermolecular couplings such as crosslinks or entanglements. The spin-lattice relaxation times, T 1 , are determined by the fast anisotropic chain rotations and are rather insensitive to such intermolecular couplings. The spin-spin relaxation in these materials is represented by a double exponential decay involving two time constants, Tsub(2S) and Tsub(2L). The shorter component, Tsub(2S), is attributed to network material, which may be either of a dynamic form arising from temporary entanglements or of a permanent nature due to crosslinks. The concentration of entanglements depends on the initial molecular weight of the sample whereas the concentration of crosslinks is a function of the radiation dose. The longer component, Tsub(2L), is attributed to the non-network molecules. On the time scale of the NMR measurements the entanglements are shown to act in the same way as crosslinks. The variation of the relative proportions of network and non-network material with dose is shown to be accounted for by using standard gelation theory when allowance is made for the initial effective crosslink density due to entanglements. The analysis provides a value for the average molecular weight per entanglement point of 27,000 +- 1000 which is consistent with the critical molecular weight for entanglements of 29,000. The dependences of Tsub(2S) and Tsub(2L) on dose and molecular weight are also discussed in terms of the molecular motion. (author)

  12. High impact polystyrene (HIPS). Predicting its molecular, morphological and mechanical properties

    Luciani, C; Estenoz, D; Morales, G; Meira, G

    2004-01-01

    A mathematical model that is able to predict the molecular and morphological structure of high impact polystyrene (HIPS) and the Fluidity Index (MFI) is presented. The model is divided into two parts: a) the estimation of the material's molecular and morphological properties, simulating the polymerization process in discontinuous mass based on the recipe and the conditions of synthesis; and b) the prediction of rheological variables (viscosity at low deformation speeds and relaxation time), and of the MFI, based on average molecular and morphological variables. The model also combines with empirical correlations proposed in the literature [1] in order to estimate impact strength (IS). The predictions for a), b) and impact strength were co-validated by independent data and resulted in a good fit (CW)

  13. Project materials [Commercial High Performance Buildings Project

    None

    2001-01-01

    The Consortium for High Performance Buildings (ChiPB) is an outgrowth of DOE'S Commercial Whole Buildings Roadmapping initiatives. It is a team-driven public/private partnership that seeks to enable and demonstrate the benefit of buildings that are designed, built and operated to be energy efficient, environmentally sustainable, superior quality, and cost effective.

  14. Magnetization and magnetostriction in highly magnetostrictive materials

    Thoelke, Jennifer Beth [Iowa State Univ., Ames, IA (United States)

    1993-05-26

    The majority of this research has been in developing a model to describe the magnetostrictive properties of Terfenol-D, Tbsub>1-xDyxFey (x = 0.7-0.75 and y = 1.8--2.0), a rare earth-iron alloy which displays much promise for use in device applications. In the first chapter an introduction is given to the phenomena of magnetization and magnetostriction. The magnetic processes responsible for the observed magnetic properties of materials are explained. An overview is presented of the magnetic properties of rare earths, and more specifically the magnetic properties of Terfenol-D. In the second chapter, experimental results are presented on three composition of Tb< with x = 0.7, y= 1.9, 1.95, and x= 0.73, y= 1.95. The data were taken for various levels of prestress to show the effects of composition and microstructure on the magnetic and magnetostrictive properties of Terfenol-D. In the third chapter, a theoretical model is developed based on the rotation of magnetic domains. The model is used to explain the magnetic and magnetostrictive properties of Terfenol-D, including the observed negative strictions and large change in strain. The fourth chapter goes on to examine the magnetic properties of Terfenol-D along different crystallographic orientations. In the fifth chapter initial data are presented on the time dependence of magnetization in nickel.

  15. Magnetization and magnetostriction in highly magnetostrictive materials

    Thoelke, J.B.

    1993-01-01

    The majority of this research has been in developing a model to describe the magnetostrictive properties of Terfenol-D, Tb 1-x Dy x Fe y (x = 0.7-0.75 and y = 1.8--2.0), a rare earth-iron alloy which displays much promise for use in device applications. In the first chapter an introduction is given to the phenomena of magnetization and magnetostriction. The magnetic processes responsible for the observed magnetic properties of materials are explained. An overview is presented of the magnetic properties of rare earths, and more specifically the magnetic properties of Terfenol-D. In the second chapter, experimental results are presented on three composition of Tb 1-x Dy x Fe y with x = 0.7, y= 1.9, 1.95, and x= 0.73, y= 1.95. The data were taken for various levels of prestress to show the effects of composition and microstructure on the magnetic and magnetostrictive properties of Terfenol-D. In the third chapter, a theoretical model is developed based on the rotation of magnetic domains. The model is used to explain the magnetic and magnetostrictive properties of Terfenol-D, including the observed negative strictions and large change in strain. The fourth chapter goes on to examine the magnetic properties of Terfenol-D along different crystallographic orientations. In the fifth chapter initial data are presented on the time dependence of magnetization in nickel

  16. Ballistic behaviour of ultra-high molecular weight polyethylene: effect of gamma radiation

    Alves, Andreia L.S.; Nascimento, Lucio F.C.; Miguez Suarez, Joao Carlos

    2004-01-01

    The fiber reinforced polymer matrix composites (PMCs) are considered excellent engineering materials. In structural applications, when a high strength-to-weight ratio is fundamental for the design, PMCs are successfully replacing many conventional materials. Since World War II textile materials have been used as ballistic armor. Materials manufactured with ultrahigh molecular weight polyethylene (UHMWPE) fibers are used in the production of armor materials, for personnel protection and armored vehicles. As these have been developed and commercialized more recently, there is not enough information about the action of the ionizing radiation in the ballistic performance of this armor material. In the present work the ballistic behavior of composite plates manufactured with ultrahigh molecular weight polyethylene (UHMWPE) fibers were evaluated after exposure to gamma radiation. The ballistic tests results were related to the macromolecular modifications induced by the environmental degradation through mechanical (hardness, impact and flexure) and physicochemical (infrared spectroscopy, differential scanning calorimetry and thermal gravimetric analysis) tests. Our results indicate that gamma irradiation induces modifications in the UHMWPE macromolecular chains, altering the mechanical properties of the composite and decreasing, for higher radiation doses, its ballistic performance. These results are presented and discussed. (author)

  17. MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

    Niu, Yingli; Li, Wenqiang; Peng, Qian; Geng, Hua; Yi, Yuanping; Wang, Linjun; Nan, Guangjun; Wang, Dong; Shuai, Zhigang

    2018-04-01

    MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains a brief descriptive introduction of key features, theoretical models and algorithms of the software, together with examples that illustrate the performance. First, we present the theoretical models and algorithms for molecular luminescent properties calculation, which includes the excited-state radiative/non-radiative decay rate constant and the optical spectra. Then, a multi-scale simulation approach and its algorithm for the molecular charge mobility are described. This approach is based on hopping model and combines with Kinetic Monte Carlo and molecular dynamics simulations, and it is especially applicable for describing a large category of organic semiconductors, whose inter-molecular electronic coupling is much smaller than intra-molecular charge reorganisation energy.

  18. Melting curves of molecular hydrogen and molecular deuterium under high pressures between 20 and 373 K

    Diatschenko, V.; Chu, C.W.; Liebenberg, D.H.; Young, D.A.; Ross, M.; Mills, R.L.

    1985-01-01

    We determined the melting curve of molecular hydrogen and molecular deuterium at closely spaced intervals from 20 to 373 K by two different techniques using high-pressure diamond cells. The cells were loaded with liquid at low temperature or with compressed gas at room temperature. Empirical functions for the melting curves were evaluated from least-squares fits of the data. Values of the compressibility and Debye temperature were computed at melting, and the results are compared with those calculated from various theoretical models. The good agreement shows that the models are generally valid, although small systematic deviations may point the way toward refinements in modeling. Our study also demonstrates the need to determine a one-piece intermolecular potential valid over a wide pressure range by refitting all experimental data, including the shock data recently made available

  19. High temperature and high resolution uv photoelectron spectroscopy using supersonic molecular beams

    Wang, Lai-Sheng; Reutt-Robey, J.E.; Niu, B.; Lee, Y.T.; Shirley, D.A.

    1989-07-01

    A high temperature molecular beam source with electron bombardment heating has been built for high resolution photoelectron spectroscopic studies of high temperature species and clusters. This source has the advantages of: producing an intense, continuous, seeded molecular beam, eliminating the interference of the heating mechanism from the photoelectron measurement. Coupling the source with our hemispherical electron energy analyzer, we can obtain very high resolution HeIα (584 angstrom) photoelectron spectra of high temperature species. Vibrationally-resolved photoelectron spectra of PbSe, As 2 , As 4 , and ZnCl 2 are shown to demonstrate the performance of the new source. 25 refs., 8 figs., 1 tab

  20. Mechanical Components from Highly Recoverable, Low Apparent Modulus Materials

    Padula, Santo, II (Inventor); Noebe, Ronald D. (Inventor); Stanford, Malcolm K. (Inventor); DellaCorte, Christopher (Inventor)

    2015-01-01

    A material for use as a mechanical component is formed of a superelastic intermetallic material having a low apparent modulus and a high hardness. The superelastic intermetallic material is conditioned to be dimensionally stable, devoid of any shape memory effect and have a stable superelastic response without irrecoverable deformation while exhibiting strains of at least 3%. The method of conditioning the superelastic intermetallic material is described. Another embodiment relates to lightweight materials known as ordered intermetallics that perform well in sliding wear applications using conventional liquid lubricants and are therefore suitable for resilient, high performance mechanical components such as gears and bearings.

  1. High throughput materials research and development for lithium ion batteries

    Parker Liu

    2017-09-01

    Full Text Available Development of next generation batteries requires a breakthrough in materials. Traditional one-by-one method, which is suitable for synthesizing large number of sing-composition material, is time-consuming and costly. High throughput and combinatorial experimentation, is an effective method to synthesize and characterize huge amount of materials over a broader compositional region in a short time, which enables to greatly speed up the discovery and optimization of materials with lower cost. In this work, high throughput and combinatorial materials synthesis technologies for lithium ion battery research are discussed, and our efforts on developing such instrumentations are introduced.

  2. High capacity anode materials for lithium ion batteries

    Lopez, Herman A.; Anguchamy, Yogesh Kumar; Deng, Haixia; Han, Yongbon; Masarapu, Charan; Venkatachalam, Subramanian; Kumar, Suject

    2015-11-19

    High capacity silicon based anode active materials are described for lithium ion batteries. These materials are shown to be effective in combination with high capacity lithium rich cathode active materials. Supplemental lithium is shown to improve the cycling performance and reduce irreversible capacity loss for at least certain silicon based active materials. In particular silicon based active materials can be formed in composites with electrically conductive coatings, such as pyrolytic carbon coatings or metal coatings, and composites can also be formed with other electrically conductive carbon components, such as carbon nanofibers and carbon nanoparticles. Additional alloys with silicon are explored.

  3. Free radicals. High-resolution spectroscopy and molecular structure

    Hirota, E.

    1983-01-01

    High-resolution, high-sensitivity spectroscopy using CW laser and microwave sources has been applied to free radicals and transient molecules to establish their existence and to explore their properties in detail. The radicals studied were mainly generated by discharge-induced reactions. A few molecules are used as typical examples to illustrate the results so far obtained. The molecular and electronic structures of free radicals, intramolecular motions of large amplitudes in some labile molecules, and metastable electronic states of carbenes are given special emphasis. The significance of the present spectroscopic results in other related fields such as astronomy and atmospheric chemistry is stressed. 4 figures, 3 tables

  4. Thin films of molecular materials synthesized from fisher's carbene ferrocenyl: Film formation and electrical properties

    Sanchez-Vergara, M.E.; Ortiz, A.; Alvarez-Toledano, C.; Moreno, A.; Alvarez, J.R.

    2008-01-01

    The synthesis of materials from Fisher's carbene ferrocenyl of the elements chromium, molybdenum and tungsten was carried out. The Fisher's compounds that were synthesized included the following combinations of two different metallic atoms: iron with chromium, iron with molybdenum and iron with tungsten. The molecular solids' preparation was done in electro-synthesis cells with platinum electrodes. Thin films were prepared by vacuum thermal evaporation on quartz substrates and crystalline silicon wafers. Pellets and thin films from these compounds were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, energy-dispersive spectroscopy, atomic force microscopy and ellipsometry. The powder and thin films synthesized from these materials show the same intra-molecular bonds shown by infrared spectroscopy results, suggesting that thermal evaporation does not alter these bonds in spite of the thin films being amorphous, in contrast with other bimetallic complexes where material decomposition occurs. The differences in the conductivity values of the prepared films are very small, so they may be attributed to the different metallic ions employed in each case. The tungsten complex exhibits a higher conductivity than the molybdenum and chromium complexes at room temperature. Electrical conductivity values found for thin films are higher than for pellets made of the same molecular materials

  5. Intermetallic-Based High-Temperature Materials

    Sikka, V.K.

    1999-04-25

    The intermetallic-based alloys for high-temperature applications are introduced. General characteristics of intermetallics are followed by identification of nickel and iron aluminides as the most practical alloys for commercial applications. An overview of the alloy compositions, melting processes, and mechanical properties for nickel and iron aluminizes are presented. The current applications and commercial producers of nickel and iron aluminizes are given. A brief description of the future prospects of intermetallic-based alloys is also given.

  6. Enclosure for handling high activity materials

    Jimeno de Osso, F.

    1977-01-01

    One of the most important problems that are met at the laboratories producing and handling radioisotopes is that of designing, building and operating enclosures suitable for the safe handling of active substances. With this purpose in mind, an enclosure has been designed and built for handling moderately high activities under a shielding made of 150 mm thick lead. In this report a description is given of those aspects that may be of interest to people working in this field. (Author)

  7. Enclosure for handling high activity materials abstract

    Jimeno de Osso, F.; Dominguez Rodriguez, G.; Cruz Castillo, F. de la; Rodriguez Esteban, A.

    1977-01-01

    One of the most important problems that are met at the laboratories producing and handling radioisotopes is that of designing, building and operating enclosures suitable for the safe handling of active substances. With that purpose in mind, an enclosure has been designed and built for handling moderately high activities under a shielding made of 150 mm thick lead. A description is given of those aspects that may be of interest to people working in this field. (author) [es

  8. Enclosure for handling high activity materials

    Jimeno de Osso, F

    1977-07-01

    One of the most important problems that are met at the laboratories producing and handling radioisotopes is that of designing, building and operating enclosures suitable for the safe handling of active substances. With this purpose in mind, an enclosure has been designed and built for handling moderately high activities under a shielding made of 150 mm thick lead. In this report a description is given of those aspects that may be of interest to people working in this field. (Author)

  9. High temperature tests for graphite materials

    Zhmurikov, Evgenij

    2015-01-01

    This study was performed within the framework of the EURISOL for facilities SPIRAL-II (GANIL, France) and SPES (LNL, Italy), and aims to investigate the anticipated strength properties of fine-grained graphite at elevated temperatures. It appears that the major parameters that affect to the lifetime of a graphite target of this IP are the temperature and heating time. High temperature tests were conducted to simulate the heating under the influence of a beam of heavy particles by passing thro...

  10. Development of high performance cladding materials

    Park, Jeong Yong; Jeong, Y. H.; Park, S. Y.

    2010-04-01

    The irradiation test for HANA claddings conducted and a series of evaluation for next-HANA claddings as well as their in-pile and out-of pile performances tests were also carried out at Halden research reactor. The 6th irradiation test have been completed successfully in Halden research reactor. As a result, HANA claddings showed high performance, such as corrosion resistance increased by 40% compared to Zircaloy-4. The high performance of HANA claddings in Halden test has enabled lead test rod program as the first step of the commercialization of HANA claddings. DB has been established for thermal and LOCA-related properties. It was confirmed from the thermal shock test that the integrity of HANA claddings was maintained in more expanded region than the criteria regulated by NRC. The manufacturing process of strips was established in order to apply HANA alloys, which were originally developed for the claddings, to the spacer grids. 250 kinds of model alloys for the next-generation claddings were designed and manufactured over 4 times and used to select the preliminary candidate alloys for the next-generation claddings. The selected candidate alloys showed 50% better corrosion resistance and 20% improved high temperature oxidation resistance compared to the foreign advanced claddings. We established the manufacturing condition controlling the performance of the dual-cooled claddings by changing the reduction rate in the cold working steps

  11. Process for fabricating composite material having high thermal conductivity

    Colella, Nicholas J.; Davidson, Howard L.; Kerns, John A.; Makowiecki, Daniel M.

    2001-01-01

    A process for fabricating a composite material such as that having high thermal conductivity and having specific application as a heat sink or heat spreader for high density integrated circuits. The composite material produced by this process has a thermal conductivity between that of diamond and copper, and basically consists of coated diamond particles dispersed in a high conductivity metal, such as copper. The composite material can be fabricated in small or relatively large sizes using inexpensive materials. The process basically consists, for example, of sputter coating diamond powder with several elements, including a carbide forming element and a brazeable material, compacting them into a porous body, and infiltrating the porous body with a suitable braze material, such as copper-silver alloy, thereby producing a dense diamond-copper composite material with a thermal conductivity comparable to synthetic diamond films at a fraction of the cost.

  12. Steroidogenic activity of high molecular weight forms of ACTH

    Gasson, J.C.

    1979-01-01

    The relative steroidogenic potencies of high molecular weight forms of adrenocorticotropic hormone (ACTH) were investigated using in vitro bioassays. In order to prepare pools of separated pro-ACTH/endorphin, ACTH biosynthetic intermediate and glycosylated ACTH (1-39), the protein present in serum-free tissue culture medium obtained from cultured AtT-20/D-16v mouse pituitary tumor cells was concentrated and fractionated by gel filtration. Based on sodium dodecyl sulfate polyacrylamide gel electrophoresis, over 97% of the immunoactive ACTH in each pool had the appropriate molecular weight. Suspensions of isolated rat and guinea pig adrenal cortical cells were prepared by enzymatic dissociation and mechanical dispersion. Cells were incubated in complete tissue culture medium overnight then used in a 2 hour steroid production assay. Synthetic hACTH(1-39) was used as a bioassay and immunoassay standard. The amounts of pro-ACTH/endorphin, ACTH biosynthetic intermediate and glycosylated ACTH(1-39) bioassayed were estimated by ACTH(17-24) radioimmunoassay. All three high molecular weight forms of ACTH were capable of stimulating the same maximal level of steroidogenesis, by both isolated rat and guinea pig adrenal cells, as hACTH(1-39). Glycosylated ACTH(1-39) was equipotent with hACTH(1-39); pro-ACTH/endorphin and ACTH biosynthetic intermediate were two orders of magnitude less potent than hACTH(1-39) in both bioassay systems

  13. High-latitude molecular clouds and infrared cirrus

    Vries, H.W. de.

    1988-01-01

    The high-latitude infrared cirrus detected by IRAS is identified with atomic and molecular clouds. These clouds are small (usually less than 1 sq. deg.) and show weak CO emission. On the basis of a distance of 100 pc they are characterized by a mass of a few solar masses and a radius of about 1 pc. Thermal radiation by dust as a results of heating by the diffuse interstellar radiation field is the most-plausible origin of the cirrus emission at far-infrared wavelengths. On the basis of plausible assumptions regarding the uniformity of both the gas-to-dust ratio and the heating and cooling of the dust, the flux density at 100 μm from regions with low visual extinction should be a good tracer of the gas column density. Indeed, the data show an approximately linear proportionality between N(HI), obtained from 21-cm observations, and I 100 (HI), the flux density from dust associated with HI. If the ratio of column density to flux density in high-latitude molecular clouds is equal to the corresponding relation in atomic ones, a value for the ratio of H 2 column density to CO velocity-integrated radiation temperature may be obtained. Although low-mass clouds may be large in number, the fraction of the Galactic molecular mass in the form of these clouds is probably no more than 1%

  14. Report of the joint seminar on solid state physics, atomic and molecular physics, and materials science in the energy region of tandem accelerators

    Kazumata, Yukio

    1993-01-01

    The joint seminar on Solid State Physics, Atomic and Molecular Physics and Materials Science in the Energy Region of Tandem Acceleration was held at Tokai Research Establishment of JAERI, for two days from January 22 to 23, 1991. About 60 physicists and material scientists participated and 18 papers were presented in this seminar. The topics presented in this seminar included lattice defects in semiconductors, ion-solid collisions, atomic collisions by high energy particles, radiation effects on high T c superconducting materials and FCC metals, radiation effects on materials of space and fusion reactors, uranium compounds and superlattice. (J.P.N.)

  15. Metallorganic precursors route for high Tc superconducting materials and related phases

    Beltran-porter, D.; Gonzalez, A.; Sanchis, M.J.; Beltran-porter, A.; Ibanez, R.; Sapina, F.

    1991-01-01

    The adequacy of the precursors approach for high Tc superconducting materials is validated by means of three examples of a new synthesis of mixed oxides which are directly related to the high Tc superconductors. The synthesis temperature is lowered significantly, and the need for extending the classic 'building block' approach is shown. The hypothesis that topochemical reactions from molecular to extended solids are posssible is proven. 28 refs

  16. New window materials for high power gyrotron

    Afsar, M.N.; Hua Chi

    1993-01-01

    A single free standing synthetic diamond window seems to have higher absorption coefficient value at millimeter wavelength region at this time although it is claimed that it possesses good mechanical strength and higher thermal conductivity characteristics. It certainly does not rule out the use of diamond film on single crystal high resistivity silicon to improve its mechanical strength and thermal conductivity. One may have to use an appropriate film thickness for a particular wavelength in gyrotron window application. It is also necessary to use an appropriate thickness for the silicon perhaps equivalent to a quaterwavelength in order to avoid the reflection mismatch

  17. Equal channel angular extrusion of ultra-high molecular weight polyethylene

    Reinitz, Steven D., E-mail: Steven.D.Reinitz.TH@Dartmouth.edu; Engler, Alexander J.; Carlson, Evan M.; Van Citters, Douglas W.

    2016-10-01

    Ultra-high molecular weight polyethylene (UHMWPE), a common bearing surface in total joint arthroplasty, is subject to material property tradeoffs associated with conventional processing techniques. For orthopaedic applications, radiation-induced cross-linking is used to enhance the wear resistance of the material, but cross-linking also restricts relative chain movement in the amorphous regions and hence decreases toughness. Equal Channel Angular Extrusion (ECAE) is proposed as a novel mechanism by which entanglements can be introduced to the polymer bulk during consolidation, with the aim of imparting the same tribological benefits of conventional processing without complete inhibition of chain motion. ECAE processing at temperatures near the crystalline melt for UHMWPE produces (1) increased entanglements compared to control materials; (2) increasing entanglements with increasing temperature; and (3) mechanical properties between values for untreated polyethylene and for cross-linked polyethylene. These results support additional research in ECAE-processed UHMWPE for joint arthroplasty applications. - Highlights: • A new processing method for ultra-high molecular weight polyethylene is introduced. • The process produces a highly entangled polyethylene material. • Entanglements are hypothesized to enhance the wear resistance of polyethylene. • This process eliminates the trade-off between mechanical and wear properties.

  18. Towards high-throughput molecular detection of Plasmodium: new approaches and molecular markers

    Rogier Christophe

    2009-04-01

    Full Text Available Abstract Background Several strategies are currently deployed in many countries in the tropics to strengthen malaria control toward malaria elimination. To measure the impact of any intervention, there is a need to detect malaria properly. Mostly, decisions still rely on microscopy diagnosis. But sensitive diagnosis tools enabling to deal with a large number of samples are needed. The molecular detection approach offers a much higher sensitivity, and the flexibility to be automated and upgraded. Methods Two new molecular methods were developed: dot18S, a Plasmodium-specific nested PCR based on the 18S rRNA gene followed by dot-blot detection of species by using species-specific probes and CYTB, a Plasmodium-specific nested PCR based on cytochrome b gene followed by species detection using SNP analysis. The results were compared to those obtained with microscopic examination and the "standard" 18S rRNA gene based nested PCR using species specific primers. 337 samples were diagnosed. Results Compared to the microscopy the three molecular methods were more sensitive, greatly increasing the estimated prevalence of Plasmodium infection, including P. malariae and P. ovale. A high rate of mixed infections was uncovered with about one third of the villagers infected with more than one malaria parasite species. Dot18S and CYTB sensitivity outranged the "standard" nested PCR method, CYTB being the most sensitive. As a consequence, compared to the "standard" nested PCR method for the detection of Plasmodium spp., the sensitivity of dot18S and CYTB was respectively 95.3% and 97.3%. Consistent detection of Plasmodium spp. by the three molecular methods was obtained for 83% of tested isolates. Contradictory results were mostly related to detection of Plasmodium malariae and Plasmodium ovale in mixed infections, due to an "all-or-none" detection effect at low-level parasitaemia. Conclusion A large reservoir of asymptomatic infections was uncovered using the

  19. Acetic and Acrylic Acid Molecular Imprinted Model Silicone Hydrogel Materials for Ciprofloxacin-HCl Delivery

    Lyndon Jones

    2012-01-01

    Full Text Available Contact lenses, as an alternative drug delivery vehicle for the eye compared to eye drops, are desirable due to potential advantages in dosing regimen, bioavailability and patient tolerance/compliance. The challenge has been to engineer and develop these materials to sustain drug delivery to the eye for a long period of time. In this study, model silicone hydrogel materials were created using a molecular imprinting strategy to deliver the antibiotic ciprofloxacin. Acetic and acrylic acid were used as the functional monomers, to interact with the ciprofloxacin template to efficiently create recognition cavities within the final polymerized material. Synthesized materials were loaded with 9.06 mM, 0.10 mM and 0.025 mM solutions of ciprofloxacin, and the release of ciprofloxacin into an artificial tear solution was monitored over time. The materials were shown to release for periods varying from 3 to 14 days, dependent on the loading solution, functional monomer concentration and functional monomer:template ratio, with materials with greater monomer:template ratio (8:1 and 16:1 imprinted tending to release for longer periods of time. Materials with a lower monomer:template ratio (4:1 imprinted tended to release comparatively greater amounts of ciprofloxacin into solution, but the release was somewhat shorter. The total amount of drug released from the imprinted materials was sufficient to reach levels relevant to inhibit the growth of common ocular isolates of bacteria. This work is one of the first to demonstrate the feasibility of molecular imprinting in model silicone hydrogel-type materials.

  20. High Temperature Electrical Insulation Materials for Space Applications, Phase I

    National Aeronautics and Space Administration — NASA's future space science missions cannot be realized without the state of the art high temperature insulation materials of which higher working temperature, high...

  1. Update on N2O4 Molecular Sieving with 3A Material at NASA/KSC

    Davis, Chuck; Dorn, Claudia

    2000-01-01

    During its operational life, the Shuttle Program has experienced numerous failures in the Nitrogen Tetroxide (N2O4) portion of Reaction Control System (RCS), many of which were attributed to iron-nitrate contamination. Since the mid-1980's, N2O4 has been processed through a molecular sieve at the N2O4 manufacturer's facility which results in an iron content typically less than 0.5 parts-per-million-by-weight (ppmw). In February 1995, a Tiger Team was formed to attempt to resolve the iron nitrate problem. Eighteen specific actions were recommended as possibly reducing system failures. Those recommended actions include additional N2O4 molecular sieving at the Shuttle launch site. Testing at NASA White Sands Test Facility (WSTF) determined an alternative molecular sieve material could also reduce the water-equivalent content (free water and HNO3) and thereby further reduce the natural production of iron nitrate in N2O4 while stored in iron-alloy storage tanks. Since April '96, NASA Kennedy Space Center (KSC) has been processing N2O4 through the alternative molecular sieve material prior to delivery to Shuttle launch pad N2O4 storage tanks. A new, much larger capacity molecular sieve unit has also been used. This paper will evaluate the effectiveness of N2O4 molecular sieving on a large-scale basis and attempt to determine if the resultant lower-iron and lower-water content N2O4 maintains this new purity level in pad storage tanks and shuttle flight systems.

  2. Platform for high temperature materials (PHiTEM)

    Baluc, N.; Hoffelner, W.; Michler, J.

    2007-01-01

    Advanced energy power systems like Generation IV fission reactors, thermonuclear fusion reactors, solar thermal/solar chemical reactors, gas turbines and coal gasification systems require materials that can operate at high temperatures in extreme environments: irradiation, corrosion, unidirectional and cyclic loads. On the path to development of new and adequate high temperature materials, understanding of damage formation and evolution and of damage effects is indispensable. Damage of materials in components takes place on different time and length scales. Component failure is usually a macroscopic event. Macroscopic material properties and their changes with time (e.g., hardening, creep embrittlement, corrosion) are determined by the micro- to nano-properties of the material. The multi scale is an ambitious and challenging attempt to take these facts into consideration by developing an unified model of the material behaviour. This requires, however, dedicated tools to test and analyse materials on different scales. The platform for high temperatures materials is being set up within the framework of collaboration between the EPFL, the PSI and the EMPA. It has three main goals: 1) Establish a platform that allows the multi scale characterization of relationships between microstructure and mechanical properties of advanced, high temperature materials, with a focus on irradiated, i.e. radioactive, materials, by combining the use of a focused ion beam and a nano indentation device with multi scale modelling and simulations. 2) Use the methods developed and the results gained for existing materials for developing improved high temperature materials to be used in advanced and sustainable future energy power plants. 3) Become an attractive partner for industry by providing a wide knowledge base, flexibility in answering technical questions and skills to better understand damage in already existing plants and to support development of new products at the industrial scale

  3. Characterization of organic materials by LIBS for exploration of correlation between molecular and elemental LIBS signals

    Shikha Rai

    2011-12-01

    Full Text Available The present study is performed for the preparation of a database by accumulating LIBS spectra of 4-nitroaniline and 4-nitrotoluene in air and argon. Changes in the behavior of the molecular bands of the C2 Swan system and CN violet system as well as of atomic lines of C, H and N in the LIBS signal are appreciable in argon. In order to explore the correlation between observed LIBS signal and molecular composition of these materials, normalized intensities of the emission lines have been estimated for each compound. It has been found that the relative rates of increase/decrease in the normalized intensities for all sets are higher for 4-nitrotoluene in argon. The cause of the higher rate for 4-nitrotoluene might be due to the possession of a distinctive functional group. The ultimate goal behind the whole study is to use this data-base as input for the discrimination of energetic materials.

  4. Laser additive manufacturing of high-performance materials

    Gu, Dongdong

    2015-01-01

    This book entitled “Laser Additive Manufacturing of High-Performance Materials” covers the specific aspects of laser additive manufacturing of high-performance new materials components based on an unconventional materials incremental manufacturing philosophy, in terms of materials design and preparation, process control and optimization, and theories of physical and chemical metallurgy. This book describes the capabilities and characteristics of the development of new metallic materials components by laser additive manufacturing process, including nanostructured materials, in situ composite materials, particle reinforced metal matrix composites, etc. The topics presented in this book, similar as laser additive manufacturing technology itself, show a significant interdisciplinary feature, integrating laser technology, materials science, metallurgical engineering, and mechanical engineering. This is a book for researchers, students, practicing engineers, and manufacturing industry professionals interested i...

  5. Molecular design toward highly efficient photovoltaic polymers based on two-dimensional conjugated benzodithiophene.

    Ye, Long; Zhang, Shaoqing; Huo, Lijun; Zhang, Maojie; Hou, Jianhui

    2014-05-20

    As researchers continue to develop new organic materials for solar cells, benzo[1,2-b:4,5-b']dithiophene (BDT)-based polymers have come to the fore. To improve the photovoltaic properties of BDT-based polymers, researchers have developed and applied various strategies leading to the successful molecular design of highly efficient photovoltaic polymers. Novel polymer materials composed of two-dimensional conjugated BDT (2D-conjugated BDT) have boosted the power conversion efficiency of polymer solar cells (PSCs) to levels that exceed 9%. In this Account, we summarize recent progress related to the design and synthesis of 2D-conjugated BDT-based polymers and discuss their applications in highly efficient photovoltaic devices. We introduce the basic considerations for the construction of 2D-conjugated BDT-based polymers and systematic molecular design guidelines. For example, simply modifying an alkoxyl-substituted BDT to form an alkylthienyl-substituted BDT can improve the polymer hole mobilities substantially with little effect on their molecular energy level. Secondly, the addition of a variety of chemical moieties to the polymer can produce a 2D-conjugated BDT unit with more functions. For example, the introduction of a conjugated side chain with electron deficient groups (such as para-alkyl-phenyl, meta-alkoxyl-phenyl, and 2-alkyl-3-fluoro-thienyl) allowed us to modulate the molecular energy levels of 2D-conjugated BDT-based polymers. Through the rational design of BDT analogues such as dithienobenzodithiophene (DTBDT) or the insertion of larger π bridges, we can tune the backbone conformations of these polymers and modulate their photovoltaic properties. We also discuss the influence of 2D-conjugated BDT on polymer morphology and the blends of these polymers with phenyl-C61 (or C71)-butyric acid methyl ester (PCBM). Finally, we summarize the various applications of the 2D-conjugated BDT-based polymers in highly efficient PSC devices. Overall, this Account

  6. Survey of high-velocity molecular gas in the vicinity of Herbig-Haro objects. I

    Edwards, S.; Snell, R.L.

    1983-01-01

    A survey of high-velocity molecular gas toward 49 Herbig-Haro objects is presented. Observations of the 12 CO J = 1-0 transition obtained with the 14 m telescope of the Five College Radio Astronomy Observatory reveal three new spatially extended high-velocity molecular outflows. One is in the NGC 1333 region near HH 12, and two are in the NGC 7129 region, the first near LkHα 234 and the second near a far-infrared source. The relationship between optical Herbin-Haro emission knots and large-scale motions of the ambient molecular material is investigated, and the properties of high-velocity molecular outflows in the vicinity of Herbig-Haro objects are discussed. Of 11 energetic outflows in the vicinity of Herbig-Haro objects, eight are found in four pairs separated by 0.2-1.0 pc. We estimate that energetic outflows characterized by mass loss rates > or =10 -7 M/sub sun/ yr -1 occur for at least 10 4 yr once in the lifetime of all stars with masses greater than 1M/sub sun/

  7. Raman spectroscopy on simple molecular systems at very high density

    Schiferl, D.; LeSar, R.S.; Moore, D.S.

    1988-01-01

    We present an overview of how Raman spectroscopy is done on simple molecular substances at high pressures. Raman spectroscopy is one of the most powerful tools for studying these substances. It is often the quickest means to explore changes in crystal and molecular structures, changes in bond strength, and the formation of new chemical species. Raman measurements have been made at pressures up to 200 GPa (2 Mbar). Even more astonishing is the range of temperatures (4-5200/degree/K) achieved in various static and dynamic (shock-wave) pressure experiments. One point we particularly wish to emphasize is the need for a good theoretical understanding to properly interpret and use experimental results. This is particularly true at ultra-high pressures, where strong crystal field effects can be misinterpreted as incipient insulator-metal transitions. We have tried to point out apparatus, techniques, and results that we feel are particularly noteworthy. We have also included some of the /open quotes/oral tradition/close quotes/ of high pressure Raman spectroscopy -- useful little things that rarely or never appear in print. Because this field is rapidly expanding, we discuss a number of exciting new techniques that have been informally communicated to us, especially those that seem to open new possibilities. 58 refs., 18 figs

  8. Adaptive sampling strategies with high-throughput molecular dynamics

    Clementi, Cecilia

    Despite recent significant hardware and software developments, the complete thermodynamic and kinetic characterization of large macromolecular complexes by molecular simulations still presents significant challenges. The high dimensionality of these systems and the complexity of the associated potential energy surfaces (creating multiple metastable regions connected by high free energy barriers) does not usually allow to adequately sample the relevant regions of their configurational space by means of a single, long Molecular Dynamics (MD) trajectory. Several different approaches have been proposed to tackle this sampling problem. We focus on the development of ensemble simulation strategies, where data from a large number of weakly coupled simulations are integrated to explore the configurational landscape of a complex system more efficiently. Ensemble methods are of increasing interest as the hardware roadmap is now mostly based on increasing core counts, rather than clock speeds. The main challenge in the development of an ensemble approach for efficient sampling is in the design of strategies to adaptively distribute the trajectories over the relevant regions of the systems' configurational space, without using any a priori information on the system global properties. We will discuss the definition of smart adaptive sampling approaches that can redirect computational resources towards unexplored yet relevant regions. Our approaches are based on new developments in dimensionality reduction for high dimensional dynamical systems, and optimal redistribution of resources. NSF CHE-1152344, NSF CHE-1265929, Welch Foundation C-1570.

  9. Molecular plasmonics: The role of rovibrational molecular states in exciton-plasmon materials under strong-coupling conditions

    Sukharev, Maxim; Charron, Eric

    2017-03-01

    We extend the model of exciton-plasmon materials to include a rovibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. Our model replaces conventional two-level emitters with more complex molecules, allowing us to examine the influence of alignment and vibrational dynamics on strong coupling with surface plasmon-polaritons. We apply the model to a hybrid system comprising a thin layer of molecules placed on top of a periodic array of slits. Rigorous simulations are performed for two types of molecular systems described by vibrational bound-bound and bound-continuum electronic transitions. Calculations reveal new features in transmission, reflection, and absorption spectra, including the observation of significantly higher values of the Rabi splitting and vibrational patterns clearly seen in the corresponding spectra. We also examine the influence of anisotropic initial conditions on optical properties of hybrid materials, demonstrating that the optical response of the system is significantly affected by an initial prealignment of the molecules. Our work demonstrates that prealigned molecules could serve as an efficient probe for the subdiffraction characterization of the near-field near metal interfaces.

  10. 1981 Annual status report. High-temperature materials

    1981-01-01

    The high temperature materials programme is executed at the JRC, Petten Establishment and has for the 1980/83 programme period the objective to promote within the European Community the development of high temperature materials required for future energy technologies. A range of engineering studies is being carried out. A data bank storing factual data on alloys for high temperature applications is being developed and has reached the operational phase

  11. Evolution of star-bearing molecular clouds: the high-velocity HCO+ flow in NGC 2071

    Wootten, A.; Loren, R.B.; Sandqvist, A.; Friberg, P.; Hjalmarson, Aa.

    1984-01-01

    The J = 1-0 and J = 302 lines of HCO + and H 13 CO + have been observed in the molecular cloud NGC 2071, where they map the dense portions of a bidirectional molecular flow. The high resolution (42'') of our observations has enabled us to determine the distribution of mass, momentum , and energy in the flow as a function of projected distance from the cluster. Both momentum and energy diminish with distance from the central cluster of infrared sources. The highest velocities at a given intensity in this dense flow occur in a limited region coincident with an infrared cluster and the densest part of the molecular cloud. Higher resolution (33'') CO and 13 CO observations reveal that the extreme velocities in the flow occur in regions displaced on opposite sides of the cluster, suggesting that the flow only becomes visible in molecular line emission at distances approx.0.1 pc from its supposed source. Lower velocity material containing most of the mass of the flow is found over larger regions, as expected if the flow has decelerated as it has evolved. Assuming conservation of momentum, the historical rate of momentum injection is found to have been roughly constant over a period of 10 4 years, suggesting a constancy of the average luminosity of the central cluster over that time. The J = 3--2 HCO + profile does not show the absorption which is a prominent feature of the J = 1--0 profile, and the J = 3--2 line appears to be a useful probe of conditions specific to the dense cores of clouds. The high velocity HCO + emission correlates very well with spatial and velocity events of molecular hydrogen emission. The abundance of HCO + [X(HCO + )approx.10 -8 ], and by inference the electron density, is similar in material at all velocities

  12. Detection of Waterborne Viruses Using High Affinity Molecularly Imprinted Polymers.

    Altintas, Zeynep; Gittens, Micah; Guerreiro, Antonio; Thompson, Katy-Anne; Walker, Jimmy; Piletsky, Sergey; Tothill, Ibtisam E

    2015-07-07

    Molecularly imprinted polymers (MIPs) are artificial receptor ligands which can recognize and specifically bind to a target molecule. They are more resistant to chemical and biological damage and inactivation than antibodies. Therefore, target specific-MIP nanoparticles are aimed to develop and implemented to biosensors for the detection of biological toxic agents such as viruses, bacteria, and fungi toxins that cause many diseases and death due to the environmental contamination. For the first time, a molecularly imprinted polymer (MIP) targeting the bacteriophage MS2 as the template was investigated using a novel solid-phase synthesis method to obtain the artificial affinity ligand for the detection and removal of waterborne viruses through optical-based sensors. A high affinity between the artificial ligand and the target was found, and a regenerative MIP-based virus detection assay was successfully developed using a new surface plasmon resonance (SPR)-biosensor which provides an alternative technology for the specific detection and removal of waterborne viruses that lead to high disease and death rates all over the world.

  13. Development of high purity niobium material for superconducting cavities

    Umezawa, Hiroaki; Takeuchi, Koichi; Sakita, Kohei; Suzuki, Takafusa; Saito, Kenji; Noguchi, Shuichi.

    1993-01-01

    For the superconducting niobium cavities, issues of thermal quench and field emission have to be solved to achieve a high field gradient (>25MV/m) for TESLA (TeV Energy Superconducting Linear Accelerator). In order to overcome the quench, upgrading of thermal conductivity of niobium material at the low temperature is very important. On the reduction of the field emission not only dust particles but also defect, impurity and inhomogeneity should be considered. Therefore development of high purity niobium material is very important to solve these issues. This paper describes the our latest R and D for high purity niobium material. (author)

  14. Development of LTCC Materials with High Mechanical Strength

    Kawai, Shinya; Nishiura, Sousuke; Terashi, Yoshitake; Furuse, Tatsuji

    2011-01-01

    We have developed LTCC materials suitable for substrates of RF modules used in mobile phone. LTCC can provide excellent solutions to requirements of RF modules, such as down-sizing, embedded elements and high performance. It is also important that LTCC material has high mechanical strength to reduce risk of fracture by mechanical impact. We have established a method of material design for high mechanical strength. There are two successive steps in the concept to achieve high mechanical strength. The first step is to improve mechanical strength by increasing the Young's modulus, and the second step is either further improvement through the Young's modulus or enhancement of the fracture energy. The developed material, so called high-strength LTCC, thus possesses mechanical strength of 400MPa, which is twice as strong as conventional material whose mechanical strength is approximately 200MPa in typical. As a result, high-strength LTCC shows an excellent mechanical reliability, against the drop impact test for example. The paper presents material design and properties of LTCC materials.

  15. Probing two-centre interference in molecular high harmonic generation

    Vozzi, C; Calegari, F; Benedetti, E; Berlasso, R; Sansone, G; Stagira, S; Nisoli, M; Altucci, C; Velotta, R; Torres, R; Heesel, E; Kajumba, N; Marangos, J P

    2006-01-01

    Two-centre interference in the recombination step of molecular high harmonic generation (HHG) has been probed in CO 2 and O 2 . We report the order dependence of characteristic enhancements or suppressions of high harmonic production in aligned samples of both molecules. In CO 2 , a robust destructive interference was seen consistent with the known separation of the oxygen atoms that are active in HHG. In O 2 , a harmonic enhancement was found indicating constructive interference. A good agreement was found with a simple two-centre interference model that includes the angular distribution function of the sample. The effective momentum of the electron wave was determined from the spectral position of these interferences. Ellipticity-dependent studies in CO 2 clearly show how the destructive interference can be 'switched off' by increasing the degree of ellipticity and thus shifting the effective resonance condition

  16. Molecular Beam Epitaxy Growth of High Crystalline Quality LiNbO3

    Tellekamp, M. Brooks; Shank, Joshua C.; Goorsky, Mark S.; Doolittle, W. Alan

    2016-12-01

    Lithium niobate is a multi-functional material with wide reaching applications in acoustics, optics, and electronics. Commercial applications for lithium niobate require high crystalline quality currently limited to bulk and ion sliced material. Thin film lithium niobate is an attractive option for a variety of integrated devices, but the research effort has been stagnant due to poor material quality. Both lattice matched and mismatched lithium niobate are grown by molecular beam epitaxy and studied to understand the role of substrate and temperature on nucleation conditions and material quality. Growth on sapphire produces partially coalesced columnar grains with atomically flat plateaus and no twin planes. A symmetric rocking curve shows a narrow linewidth with a full width at half-maximum (FWHM) of 8.6 arcsec (0.0024°), which is comparable to the 5.8 arcsec rocking curve FWHM of the substrate, while the film asymmetric rocking curve is 510 arcsec FWHM. These values indicate that the individual grains are relatively free of long-range disorder detectable by x-ray diffraction with minimal measurable tilt and twist and represents the highest structural quality epitaxial material grown on lattice mismatched sapphire without twin planes. Lithium niobate is also grown on lithium tantalate producing high quality coalesced material without twin planes and with a symmetric rocking curve of 193 arcsec, which is nearly equal to the substrate rocking curve of 194 arcsec. The surface morphology of lithium niobate on lithium tantalate is shown to be atomically flat by atomic force microscopy.

  17. High-volume recycled materials for sustainable pavement construction.

    2017-05-01

    The main objective of this research is to evaluate the feasibility of using high-volume recycled materials for concrete production in rigid pavement. The goal was to replace 50% of the solids with recycled materials and industrial by-products. The pe...

  18. Miscanthus plants used as an alternative biofuel material. The basic studies on ecology and molecular evolution

    Chou, Chang-Hung [Graduate Institute of Ecology and Evolutionary Biology, College of Life Sciences, China Medical University, Taichung 404 (China)

    2009-08-15

    Miscanthus Anderss, widely distributed in Asia and Pacific Islands, possesses 20 species. Of which 8 species and 1 variety were recorded in Chinese Mainland; 6 species and 1 variety found in Japan; 5 species and 3 varieties distributed in Taiwan; 3 species documented in the Philippines; and rest of species have been recorded in Jawa, eastern Himalaya, and Sikkim. The plant is a C{sub 4} perennial grass with high productivity of biomass. In the 19th and early 20th centuries in Taiwan, Miscanthus was a very important crop used for forage grass, clothing, and shelter, etc. The relatively high germination, and high yield of biomass made the plant available for people of Taiwan including aboriginal. The taxonomic study of Miscanthus plants was much done by several scientists, and its ecological study has been only taken by the present author since 1972. Chou and his associates paid a great attention to elucidate the mechanism of dominance of Miscanthus vegetation and found that allelopathy plays an important role. In addition, the population biology of Miscanthus taxa by using polyacrylamide gel electrophoreses technique to examine the patterns of peroxidase and esterase among populations (over 100) of Miscanthus in Taiwan were conducted. They also elucidated the phylogenetic relationship among species and varieties in Taiwan. Chou and Ueng proposed an evolutionary trend of Miscanthus species, indicating that the Miscanthus sinensis was assumed to be the origin of Miscanthus Anderss, which evolved to M. sinensis var. formosana, and M. sinensis var. flavidus, and M. sinensis var. transmorrisonensis, and Miscanthus floridulus was thought to be an out group of M. sinensis complex. Moreover, molecular phylogeny was attempted to clarify the population heterogeneity of M. sinensis complex, resulting in a substantial information. It would be available for making hybridization between Miscanthus species and its related species, such as Saccharum (sugar cane) spp. which is a

  19. Electronic structure and molecular orbital study of hole-transport material triphenylamine derivatives

    Wang, B.-C.; Liao, H.-R.; Chang, J.-C.; Chen Likey; Yeh, J.-T.

    2007-01-01

    Recently, triphenylamine (TPA), 4,4'-bis(phenyl-m-tolylamino)biphenyl (TPD), 4,4'-bis(1-naphthylphenylamino)biphenyl (NPB) and their derivatives are widely used in the organic light-emitting diode (OLED) devices as a hole-transporting material (HTM) layer. We have optimized twenty different structures of HTM materials by using density functional theory (DFT), B3LYP/6-31G method. All these different structures contain mono-amine and diamine TPA derivatives. The energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) along with molecular orbitals for these HTMs are also determined. We have found that the central amine nitrogen atom and the phenyl ring, which is next to the central amine nitrogen atom, show significant contribution to the HOMO and LUMO, respectively. The sum of the calculated bond angles (α+β+γ) of the central amine nitrogen atom has been applied to describe the bonding and the energy difference for HOMO and LUMO in these TPA derivatives. Electronic structure calculations have been performed for these TPA derivatives. Again, the LCAO-MO patterns of HOMO and LUMO levels of these derivatives are used to investigate their electron density. A series of electron-transporting steps are predicted for these compounds employing these calculated results

  20. Hybrid nanostructured materials for high-performance electrochemical capacitors

    Yu, Guihua

    2013-03-01

    The exciting development of advanced nanostructured materials has driven the rapid growth of research in the field of electrochemical energy storage (EES) systems which are critical to a variety of applications ranging from portable consumer electronics, hybrid electric vehicles, to large industrial scale power and energy management. Owing to their capability to deliver high power performance and extremely long cycle life, electrochemical capacitors (ECs), one of the key EES systems, have attracted increasing attention in the recent years since they can complement or even replace batteries in the energy storage field, especially when high power delivery or uptake is needed. This review article describes the most recent progress in the development of nanostructured electrode materials for EC technology, with a particular focus on hybrid nanostructured materials that combine carbon based materials with pseudocapacitive metal oxides or conducting polymers for achieving high-performance ECs. This review starts with an overview of EES technologies and the comparison between various EES systems, followed by a brief description of energy storage mechanisms for different types of EC materials. This review emphasizes the exciting development of both hybrid nanomaterials and novel support structures for effective electrochemical utilization and high mass loading of active electrode materials, both of which have brought the energy density of ECs closer to that of batteries while still maintaining their characteristic high power density. Last, future research directions and the remaining challenges toward the rational design and synthesis of hybrid nanostructured electrode materials for next-generation ECs are discussed. © 2012 Elsevier Ltd.

  1. High purity materials as targets for radioisotope production: Needs ...

    Unknown

    lity of high purity target materials, natural or enriched, are crucial for any successful radioisotope pro- gramme. Selection ... and blockages detection in buried pipelines are rendered ..... from reputed international suppliers with analysis report.

  2. Thermal Energetic Reactor with High Reproduction of Fission Materials

    Vladimir M. Kotov

    2012-01-01

    On the base of thermal reactors with high fission materials reproduction world atomic power engineering development supplying higher power and requiring smaller speed of raw uranium mining, than in the variant with fast reactors, is possible.

  3. High-Frequency Microwave Processing of Materials Laboratory

    Federal Laboratory Consortium — FUNCTION: Conducts research on high-frequency microwave processing of materials using a highpower, continuous-wave (CW), 83-GHz, quasi-optical beam system for rapid,...

  4. Powder metallurgical high performance materials. Proceedings. Volume 3: general topics

    Kneringer, G.; Roedhammer, P.; Wildner, H.

    2001-01-01

    The proceedings of these seminars form an impressive chronicle of the continued progress in the understanding of refractory metals and cemented carbides and in their manufacture and application. The 15 th Plansee Seminar was convened under the general theme 'Powder Metallurgy High Performance Materials'. Under this broadened perspective the seminar will strive to look beyond the refractory metals and cemented carbides, which remain at its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. (boteke)

  5. Molecular imprinting-chemiluminescence determination of trimethoprim using trimethoprim-imprinted polymer as recognition material.

    He, Yunhua; Lu, Jiuru; Liu, Mei; Du, Jianxiu

    2005-07-01

    A new molecular imprinting-chemiluminescence method for the determination of trimethoprim was developed, in which trimethoprim-imprinted polymer was used as the molecular recognition material and the CL reaction of trimethoprim with potassium permanganate in acidic medium was used as the detection system. The CL intensity responds linearly to the concentration of trimethoprim within the 5.0 x 10(-8)-5.0 x 10(-6) g mL(-1) range (r= 0.9983) with a detection limit of 2 x 10(-8) g mL(-1). The relative standard deviation for the determination of 1.0 x 10(-7) g mL(-1) trimethoprim solutions is 4.8% (n= 9). The method has been applied to the determination of trimethoprim in pharmaceutical preparations and body fluids, and satisfactory results were obtained.

  6. High rate of destruction of molecular clouds by hot stars

    Heydari-Malayeri, M.; Lortet, M.C.; Deharveng, L.

    1980-01-01

    Tenorio-Tagle (1979) first proposed the idea of a third dynamical phase, the champagne phase, following the formation and expansion phases of an HII region. The champagne phase begins when the high pressure gas of an HII region formed inside a molecular cloud reaches the edge of the cloud and bursts into the lower pressure, low density, intercloud medium. One important implication of the model is the prediction of an enormous enhancement of the rate of erosion of the molecular cloud by the ionising radiation of hot stars, which begins as soon as the process of the decrease of the gas density between the star and the cloud is started. The proportion of hydrogen molecules eroded by ionising photons may reach about 10 -2 . The mass eroded may exceed the mass of the ionised gas in the case where the ionisation front reaching the edge of the cloud is of D-type. Additional mechanisms (for instance stellar winds), if at work, may even increase the efficiency of the mechanism. (Auth.)

  7. Young's moduli of carbon materials investigated by various classical molecular dynamics schemes

    Gayk, Florian; Ehrens, Julian; Heitmann, Tjark; Vorndamme, Patrick; Mrugalla, Andreas; Schnack, Jürgen

    2018-05-01

    For many applications classical carbon potentials together with classical molecular dynamics are employed to calculate structures and physical properties of such carbon-based materials where quantum mechanical methods fail either due to the excessive size, irregular structure or long-time dynamics. Although such potentials, as for instance implemented in LAMMPS, yield reasonably accurate bond lengths and angles for several carbon materials such as graphene, it is not clear how accurate they are in terms of mechanical properties such as for instance Young's moduli. We performed large-scale classical molecular dynamics investigations of three carbon-based materials using the various potentials implemented in LAMMPS as well as the EDIP potential of Marks. We show how the Young's moduli vary with classical potentials and compare to experimental results. Since classical descriptions of carbon are bound to be approximations it is not astonishing that different realizations yield differing results. One should therefore carefully check for which observables a certain potential is suited. Our aim is to contribute to such a clarification.

  8. Final Report: Photo-Directed Molecular Assembly of Multifunctional Inorganic Materials

    B.G. Potter, Jr.

    2010-10-15

    This final report details results, conclusions, and opportunities for future effort derived from the study. The work involved combining the molecular engineering of photoactive Ti-alkoxide systems and the optical excitation of hydrolysis and condensation reactions to influence the development of the metal-oxygen-metal network at the onset of material formation. Selective excitation of the heteroleptic alkoxides, coupled with control of alkoxide local chemical environment, enabled network connectivity to be influenced and formed the basis for direct deposition and patterning of Ti-oxide-based materials. The research provided new insights into the intrinsic photoresponse and assembly of these complex, alkoxide molecules. Using a suite of electronic, vibrational, and nuclear spectroscopic probes, coupled with quantum chemical computation, the excitation wavelength and fluence dependence of molecular photoresponse and the nature of subsequent hydrolysis and condensation processes were probed in pyridine-carbinol-based Ti-alkoxides with varied counter ligand groups. Several methods for the patterning of oxide material formation were demonstrated, including the integration of this photoprocessing approach with conventional, dip-coating methodologies.

  9. Behavior of Rubber Materials under Exposure to High Electric Fields

    Candela Garolera, Anna; Holbøll, Joachim; Henriksen, M,

    2013-01-01

    The effect of high electrical stress on rubber materials is investigated by performing breakdown tests and tracking resistance tests on selected samples. The study is focused on the relationship between the dielectric strength and the thickness of the samples, as well as the influence of the inte......The effect of high electrical stress on rubber materials is investigated by performing breakdown tests and tracking resistance tests on selected samples. The study is focused on the relationship between the dielectric strength and the thickness of the samples, as well as the influence...... of the interfaces between different layers of material. Tracking resistance tests are also performed on the rubber material. The purpose is to provide a complete study of the applicability of the rubber material in thunderstorm environments....

  10. New Materials for High Temperature Thermoelectric Power Generation

    Kauzlarich, Susan [Univ. of California, Davis, CA (United States)

    2016-02-03

    The scope of this proposal was to develop two new high ZT materials with enhanced properties for the n- and p-leg of a thermoelectric device capable of operating at a maximum temperature of 1275 K and to demonstrate the efficiency in a working device. Nanostructured composites and new materials based on n– and p–type nanostructured Si1-xGex (ZT1273K ~ 1) and the recently discovered p–type high temperature Zintl phase material, Yb14MnSb11 (ZT1273K ~1) were developed and tested in a working device.

  11. International workshop on advanced materials for high precision detectors. Proceedings

    Nicquevert, B.; Hauviller, C.

    1994-01-01

    These proceedings gather together the contributions to the Workshop on Advanced Materials for High Precision Detectors, which was held from 28-30 September 1994 in Archamps, Haute-Savoie, France. This meeting brought together international experts (researchers, physicists and engineers) in the field of advanced materials and their use in high energy physics detectors or spacecraft applications. Its purpose was to discuss the status of the different materials currently in use in the structures of detectors and spacecraft, together with their actual performances, technological implications and future prospects. Environmental effects, such as those of moisture and radiation, were discussed, as were design and manufacturing technologies. Some case studies were presented. (orig.)

  12. Performance of thermoluminescent materials for high dose dosimetry

    Texeira, Maria I.; Cecatti, Sonia G.P.; Caldas, Linda V.E.

    2008-01-01

    Cases involving high-doses of ionizing radiation are becoming increasingly common.The objective of this work was to characterize thermoluminescent materials for the dosimetry of workers exposed to high doses. Samples of TLD-200, TLD-400 and TLD-800 pellets from Thermo Electron Corporation were studied in gamma high-doses. Dose-response curves were obtained for doses between 100 mGy and 100 Gy. The reproducibility, the lower detection limits and dose-response curves were obtained for all three materials. The different kinds of detectors show usefulness for dosimetry of workers exposed accidentally to high doses. (author)

  13. Highly Selective Fluorescent Sensing of Proteins Based on a Fluorescent Molecularly Imprinted Nanosensor

    Shuo Wang

    2013-09-01

    Full Text Available A fluorescent molecularly imprinted nanosensor was obtained by grafting imprinted polymer onto the surface of multi-wall carbon nanotubes and post-imprinting treatment with fluorescein isothiocyanate (FITC. The fluorescence of lysozyme-imprinted polymer (Lys-MIP was quenched more strongly by Lys than that of nonimprinted polymer (NIP, which indicated that the Lys-MIP could recognize Lys. The resulted imprinted material has the ability to selectively sense a target protein, and an imprinting factor of 3.34 was achieved. The Lys-MIP also showed selective detection for Lys among other proteins such as cytochrome C (Cyt C, hemoglobin (HB and bovine serum albumin (BSA due to the imprinted sites in the Lys-MIP. This approach combines the high selectivity of surface molecular imprinting technology and fluorescence, and converts binding events into detectable signals by monitoring fluorescence spectra. Therefore, it will have further applications for Lys sensing.

  14. Removal of high-molecular weight polycyclic aromatic hydrocarbons

    Ulrich Vasconcelos

    2011-01-01

    Full Text Available Alternatives for the removal of high-molecular weight polycyclic aromatic hydrocarbons (HWM-PAH from soil were tested by adding fertilizer or glycerol, as well as the combination of both. Experiments were carried out for 60 days in reactors containing a HWM-PAH-contaminated soil (8030 μg kg-1, accompanied by pH monitoring, humidity control and quantification of total heterotrophic bacteria and total fungus. Fertilizer addition removed 41.6% of HWM-PAH. Fertilizer and glycerol in combination removed 46.2%. When glycerol was added individually, degradation reached 50.4%. Glycerol also promoted the increase of degradation rate during the first 30 days suggesting the HMW-PAH removal occurred through cometabolic pathways.

  15. High-throughput theoretical design of lithium battery materials

    Ling Shi-Gang; Gao Jian; Xiao Rui-Juan; Chen Li-Quan

    2016-01-01

    The rapid evolution of high-throughput theoretical design schemes to discover new lithium battery materials is reviewed, including high-capacity cathodes, low-strain cathodes, anodes, solid state electrolytes, and electrolyte additives. With the development of efficient theoretical methods and inexpensive computers, high-throughput theoretical calculations have played an increasingly important role in the discovery of new materials. With the help of automatic simulation flow, many types of materials can be screened, optimized and designed from a structural database according to specific search criteria. In advanced cell technology, new materials for next generation lithium batteries are of great significance to achieve performance, and some representative criteria are: higher energy density, better safety, and faster charge/discharge speed. (topical review)

  16. Powder metallurgical high performance materials. Proceedings. Volume 4: late papers

    Kneringer, G; Roedhammer, P; Wildner, H [eds.

    2001-07-01

    This is the fourth volume (late papers) of the 15th International Plansee seminar 2001 which general theme was 'Powder metallurgical high performance materials'. The seminar looked beyond the refractory metals and cemented carbides, which remain as its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. This volume 4 contains papers dealing with high performance P/M metals (ITER and fusion reactors, solid targets, materials microstructure, novel alloys, etc.), P/M hard materials ( production and characterization, tungsten carbides, titanium carbides, microstructural design, coatings composition and performance, etc.) and general topics. From 37 papers 24 correspond to INIS subject scope and they were indexed separately. (nevyjel)

  17. Powder metallurgical high performance materials. Proceedings. Volume 4: late papers

    Kneringer, G.; Roedhammer, P.; Wildner, H.

    2001-01-01

    This is the fourth volume (late papers) of the 15th International Plansee seminar 2001 which general theme was 'Powder metallurgical high performance materials'. The seminar looked beyond the refractory metals and cemented carbides, which remain as its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. This volume 4 contains papers dealing with high performance P/M metals (ITER and fusion reactors, solid targets, materials microstructure, novel alloys, etc.), P/M hard materials ( production and characterization, tungsten carbides, titanium carbides, microstructural design, coatings composition and performance, etc.) and general topics. From 37 papers 24 correspond to INIS subject scope and they were indexed separately. (nevyjel)

  18. Synthesis and properties of large crystal of aluminum-deficient ultrasil molecular sieve materials

    Durrani, J.; Akhtar, J.; Chughtai, N.A.; Arif, M.; Saeed, K.; Ahmed, M.; Siddique, M.

    2003-01-01

    Large crystals of aluminum-deficient and silica rich molecular sieve materials such as Silicalite-I, Silicalite-II ZSM11-B and ZSM11-Fe have been synthesized hydro thermally from the aqueous silicate gel of (R/sub 2/O -SiO/sub 2/- B/sub 2/O/sub 3/ -Fe/sub 2/O/ sub 3/ -H/sub 2/O) using PTFE-lined stainless digestion bomb. The term R is a alkyl group. The synthesized materials were identified for crystallinity, thermal stability, phase, crystal structure, morphology and unit cell dimensions using thermogravimetry (TG/DTA), differential scanning calorimetric(DSC), X-ray diffraction (XRD), scanning electron microscopy (SEM) and other analytical techniques. All product materials were found to be white crystalline and crysto-graphically pure. Surface area and particle size distribution of materials were also ascertained. /sup 57/Fe Mossbauer spectroscopic studies on as-synthesized and calcined samples have confirmed the uniform dispersion of Fe/sup 3+/ ions in the tetrahedral framework of ZSM11-Fe material. (author)

  19. High strain-rate soft material characterization via inertial cavitation

    Estrada, Jonathan B.; Barajas, Carlos; Henann, David L.; Johnsen, Eric; Franck, Christian

    2018-03-01

    Mechanical characterization of soft materials at high strain-rates is challenging due to their high compliance, slow wave speeds, and non-linear viscoelasticity. Yet, knowledge of their material behavior is paramount across a spectrum of biological and engineering applications from minimizing tissue damage in ultrasound and laser surgeries to diagnosing and mitigating impact injuries. To address this significant experimental hurdle and the need to accurately measure the viscoelastic properties of soft materials at high strain-rates (103-108 s-1), we present a minimally invasive, local 3D microrheology technique based on inertial microcavitation. By combining high-speed time-lapse imaging with an appropriate theoretical cavitation framework, we demonstrate that this technique has the capability to accurately determine the general viscoelastic material properties of soft matter as compliant as a few kilopascals. Similar to commercial characterization algorithms, we provide the user with significant flexibility in evaluating several constitutive laws to determine the most appropriate physical model for the material under investigation. Given its straightforward implementation into most current microscopy setups, we anticipate that this technique can be easily adopted by anyone interested in characterizing soft material properties at high loading rates including hydrogels, tissues and various polymeric specimens.

  20. Hybrid Light-Matter States in a Molecular and Material Science Perspective.

    Ebbesen, Thomas W

    2016-11-15

    The notion that light and matter states can be hybridized the way s and p orbitals are mixed is a concept that is not familiar to most chemists and material scientists. Yet it has much potential for molecular and material sciences that is just beginning to be explored. For instance, it has already been demonstrated that the rate and yield of chemical reactions can be modified and that the conductivity of organic semiconductors and nonradiative energy transfer can be enhanced through the hybridization of electronic transitions. The hybridization is not limited to electronic transitions; it can be applied for instance to vibrational transitions to selectively perturb a given bond, opening new possibilities to change the chemical reactivity landscape and to use it as a tool in (bio)molecular science and spectroscopy. Such results are not only the consequence of the new eigenstates and energies generated by the hybridization. The hybrid light-matter states also have unusual properties: they can be delocalized over a very large number of molecules (up to ca. 10 5 ), and they become dispersive or momentum-sensitive. Importantly, the hybridization occurs even in the absence of light because it is the zero-point energies of the molecular and optical transitions that generate the new light-matter states. The present work is not a review but rather an Account from the author's point of view that first introduces the reader to the underlying concepts and details of the features of hybrid light-matter states. It is shown that light-matter hybridization is quite easy to achieve: all that is needed is to place molecules or a material in a resonant optical cavity (e.g., between two parallel mirrors) under the right conditions. For vibrational strong coupling, microfluidic IR cells can be used to study the consequences for chemistry in the liquid phase. Examples of modified properties are given to demonstrate the full potential for the molecular and material sciences. Finally an

  1. Scalable Sub-micron Patterning of Organic Materials Toward High Density Soft Electronics.

    Kim, Jaekyun; Kim, Myung-Gil; Kim, Jaehyun; Jo, Sangho; Kang, Jingu; Jo, Jeong-Wan; Lee, Woobin; Hwang, Chahwan; Moon, Juhyuk; Yang, Lin; Kim, Yun-Hi; Noh, Yong-Young; Jaung, Jae Yun; Kim, Yong-Hoon; Park, Sung Kyu

    2015-09-28

    The success of silicon based high density integrated circuits ignited explosive expansion of microelectronics. Although the inorganic semiconductors have shown superior carrier mobilities for conventional high speed switching devices, the emergence of unconventional applications, such as flexible electronics, highly sensitive photosensors, large area sensor array, and tailored optoelectronics, brought intensive research on next generation electronic materials. The rationally designed multifunctional soft electronic materials, organic and carbon-based semiconductors, are demonstrated with low-cost solution process, exceptional mechanical stability, and on-demand optoelectronic properties. Unfortunately, the industrial implementation of the soft electronic materials has been hindered due to lack of scalable fine-patterning methods. In this report, we demonstrated facile general route for high throughput sub-micron patterning of soft materials, using spatially selective deep-ultraviolet irradiation. For organic and carbon-based materials, the highly energetic photons (e.g. deep-ultraviolet rays) enable direct photo-conversion from conducting/semiconducting to insulating state through molecular dissociation and disordering with spatial resolution down to a sub-μm-scale. The successful demonstration of organic semiconductor circuitry promise our result proliferate industrial adoption of soft materials for next generation electronics.

  2. Molecular Dynamics Simulation of High Density DNA Arrays

    Rudolf Podgornik

    2018-01-01

    Full Text Available Densely packed DNA arrays exhibit hexagonal and orthorhombic local packings, as well as a weakly first order transition between them. While we have some understanding of the interactions between DNA molecules in aqueous ionic solutions, the structural details of its ordered phases and the mechanism governing the respective phase transitions between them remains less well understood. Since at high DNA densities, i.e., small interaxial spacings, one can neither neglect the atomic details of the interacting macromolecular surfaces nor the atomic details of the intervening ionic solution, the atomistic resolution is a sine qua non to properly describe and analyze the interactions between DNA molecules. In fact, in order to properly understand the details of the observed osmotic equation of state, one needs to implement multiple levels of organization, spanning the range from the molecular order of DNA itself, the possible ordering of counterions, and then all the way to the induced molecular ordering of the aqueous solvent, all coupled together by electrostatic, steric, thermal and direct hydrogen-bonding interactions. Multiscale simulations therefore appear as singularly suited to connect the microscopic details of this system with its macroscopic thermodynamic behavior. We review the details of the simulation of dense atomistically resolved DNA arrays with different packing symmetries and the ensuing osmotic equation of state obtained by enclosing a DNA array in a monovalent salt and multivalent (spermidine counterions within a solvent permeable membrane, mimicking the behavior of DNA arrays subjected to external osmotic stress. By varying the DNA density, the local packing symmetry, and the counterion type, we are able to analyze the osmotic equation of state together with the full structural characterization of the DNA subphase, the counterion distribution and the solvent structural order in terms of its different order parameters and

  3. Advances in High Temperature Materials for Additive Manufacturing

    Nordin, Nurul Amira Binti; Johar, Muhammad Akmal Bin; Ibrahim, Mohd Halim Irwan Bin; Marwah, Omar Mohd Faizan bin

    2017-08-01

    In today’s technology, additive manufacturing has evolved over the year that commonly known as 3D printing. Currently, additive manufacturing have been applied for many industries such as for automotive, aerospace, medical and other commercial product. The technologies are supported by materials for the manufacturing process to produce high quality product. Plus, additive manufacturing technologies has been growth from the lowest to moderate and high technology to fulfil manufacturing industries obligation. Initially from simple 3D printing such as fused deposition modelling (FDM), poly-jet, inkjet printing, to selective laser sintering (SLS), and electron beam melting (EBM). However, the high technology of additive manufacturing nowadays really needs high investment to carry out the process for fine products. There are three foremost type of material which is polymer, metal and ceramic used for additive manufacturing application, and mostly they were in the form of wire feedstock or powder. In circumstance, it is crucial to recognize the characteristics of each type of materials used in order to understand the behaviours of the materials on high temperature application via additive manufacturing. Therefore, this review aims to provide excessive inquiry and gather the necessary information for further research on additive material materials for high temperature application. This paper also proposed a new material based on powder glass, which comes from recycled tempered glass from automotive industry, having a huge potential to be applied for high temperature application. The technique proposed for additive manufacturing will minimize some cost of modelling with same quality of products compare to the others advanced technology used for high temperature application.

  4. High performance lignin-acrylonitrile polymer blend materials

    Naskar, Amit K.; Tran, Chau D.

    2017-11-14

    A polymer blend material comprising: (i) a lignin component having a weight-average molecular weight of up to 1,000,000 g/mol; and (ii) an acrylonitrile-containing copolymer rubber component comprising acrylonitrile units in combination with diene monomer units, and having an acrylonitrile content of at least 20 mol %; wherein said lignin component is present in an amount of at least 5 wt % and up to about 95 wt % by total weight of components (i) and (ii); and said polymer blend material possesses a tensile yield stress of at least 5 MPa, or a tensile stress of at least 5 MPa at 10% elongation, or a tensile stress of at least 5 MPa at 100% elongation. Methods for producing the polymer blend, molded forms thereof, and articles thereof, are also described.

  5. Pseudo-stationary separation materials for highly parallel separations.

    Singh, Anup K.; Palmer, Christopher (University of Montana, Missoula, MT)

    2005-05-01

    Goal of this study was to develop and characterize novel polymeric materials as pseudostationary phases in electrokinetic chromatography. Fundamental studies have characterized the chromatographic selectivity of the materials as a function of chemical structure and molecular conformation. The selectivities of the polymers has been studied extensively, resulting in a large body of fundamental knowledge regarding the performance and selectivity of polymeric pseudostationary phases. Two polymers have also been used for amino acid and peptide separations, and with laser induced fluorescence detection. The polymers performed well for the separation of derivatized amino acids, and provided some significant differences in selectivity relative to a commonly used micellar pseudostationary phase. The polymers did not perform well for peptide separations. The polymers were compatible with laser induced fluorescence detection, indicating that they should also be compatible with chip-based separations.

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

    Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

    2015-01-01

    Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

  7. Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations

    Lee, Cheng-Kuang; Wodo, Olga; Ganapathysubramanian, Baskar; Pao, Chun-Wei

    2014-01-01

    . Simulations are performed for various configurations of electrode materials as well as processing temperature. The complex CG molecular data are characterized using a novel extension of our graph-based framework to quantify morphology and establish a link

  8. Self-weldability of various materials in high temperature sodium

    Mizobuchi, Syotaro; Kano, Shigeki; Nakayama, Kohichi; Atsumo, Hideo

    1980-01-01

    Self-Weldability of Various Materials in High Temperature Sodium. The self-welding behavior of various materials was evaluated by measuring the tensile breakaway force of the specimen which had been self-welded in high temperature sodium. Experiments were carried out to investigate the influence of the sodium temperature and the contact stress on the self-welding behavior. The results obtained are as follows: (1) The self-welding behavior in sodium was recognized to initiate by the diffusion of the principal element through the real contact area. (2) Remarkable self-welding behavior was observed for SUS 316 material at 650 0 C, and for 2 1/4Cr-1Mo steel at a sodium temperature of 600 0 C. The self-welding force acting on the real contact area corresponds to the tensile strength of each material. (3) Hard chrome plating or hardfacing material showed good self-weld resistance, but the different combinations of SUS 316 with either of these materials were observed to easily cause self-welding. (4) The self-weldability of Cr 3 C 2 /Ni-Cr material varied with the preparing methods, especially, with the distribution of the binder composition contained in this material. (5) A derived equation was proposed to evaluate the self-welding force. It was found that the measured breakaway force was relatively equal to the self-welding force derived from this equation. (author)

  9. Corrosion assessment of refractory materials for high temperature waste vitrification

    Marra, J.C.; Congdon, J.W.; Kielpinski, A.L.

    1995-01-01

    A variety of vitrification technologies are being evaluated to immobilize radioactive and hazardous wastes following years of nuclear materials production throughout the Department of Energy (DOE) complex. The compositions and physical forms of these wastes are diverse ranging from inorganic sludges to organic liquids to heterogeneous debris. Melt and off-gas products can be very corrosive at the high temperatures required to melt many of these waste streams. Ensuring material durability is required to develop viable treatment processes. Corrosion testing of materials in some of the anticipated severe environments is an important aspect of the materials identification and selection process. Corrosion coupon tests on typical materials used in Joule heated melters were completed using glass compositions with high salt contents. The presence of chloride in the melts caused the most severe attack. In the metal alloys, oxidation was the predominant corrosion mechanism, while in the tested refractory material enhanced dissolution of the refractory into the glass was observed. Corrosion testing of numerous different refractory materials was performed in a plasma vitrification system using a surrogate heterogeneous debris waste. Extensive corrosion was observed in all tested materials

  10. Molecular design and ordering effects in π-functional materials for transistor and solar cell applications

    Beaujuge, Pierre

    2011-12-21

    Organic electronics are broadly anticipated to impact the development of flexible thin-film device technologies. Among these, solution-processable π-conjugated polymers and small molecules are proving particularly promising in field-effect transistors and bulk heterojunction solar cells. This Perspective analyzes some of the most exciting strategies recently suggested in the design and structural organization of π-functional materials for transistor and solar cell applications. Emphasis is placed on the interplay between molecular structure, self-assembling properties, nanoscale and mesoscale ordering, and device efficiency parameters. A critical look at the various approaches used to optimize both materials and device performance is provided to assist in the identification of new directions and further advances. © 2011 American Chemical Society.

  11. Laser surface modification of ultra-high-molecular-weight polyethylene (UHMWPE) for biomedical applications

    Riveiro, A.; Soto, R.; Val, J. del; Comesaña, R.; Boutinguiza, M.; Quintero, F.; Lusquiños, F.; Pou, J.

    2014-01-01

    Ultra-high-molecular-weight polyethylene (UHMWPE) is a synthetic polymer used for biomedical applications because of its high impact resistance, ductility and stability in contact with physiological fluids. Therefore, this material is being used in human orthopedic implants such as total hip or knee replacements. Surface modification of this material relates to changes on its chemistry, microstructure, roughness, and topography, all influencing its biological response. Surface treatment of UHMWPE is very difficult due to its high melt viscosity. This work presents a systematic approach to discern the role of different laser wavelengths (λ = 1064, 532, and 355 nm) on the surface modification of carbon coated UHMWPE samples. Influence of laser processing conditions (irradiance, pulse frequency, scanning speed, and spot overlapping) on the surface properties of this material was determined using an advanced statistical planning of experiments. A full factorial design of experiments was used to find the main effects of the processing parameters. The obtained results indicate the way to maximize surface properties which largely influence cell–material interaction.

  12. Laser surface modification of ultra-high-molecular-weight polyethylene (UHMWPE) for biomedical applications

    Riveiro, A., E-mail: ariveiro@uvigo.es [Applied Physics Department, University of Vigo, ETSII, Lagoas-Marcosende, 9, Vigo 36310 (Spain); Centro Universitario de la Defensa, Escuela Naval Militar, Plaza de España 2, 36920 Marín (Spain); Soto, R.; Val, J. del; Comesaña, R.; Boutinguiza, M.; Quintero, F.; Lusquiños, F.; Pou, J. [Applied Physics Department, University of Vigo, ETSII, Lagoas-Marcosende, 9, Vigo 36310 (Spain)

    2014-05-01

    Ultra-high-molecular-weight polyethylene (UHMWPE) is a synthetic polymer used for biomedical applications because of its high impact resistance, ductility and stability in contact with physiological fluids. Therefore, this material is being used in human orthopedic implants such as total hip or knee replacements. Surface modification of this material relates to changes on its chemistry, microstructure, roughness, and topography, all influencing its biological response. Surface treatment of UHMWPE is very difficult due to its high melt viscosity. This work presents a systematic approach to discern the role of different laser wavelengths (λ = 1064, 532, and 355 nm) on the surface modification of carbon coated UHMWPE samples. Influence of laser processing conditions (irradiance, pulse frequency, scanning speed, and spot overlapping) on the surface properties of this material was determined using an advanced statistical planning of experiments. A full factorial design of experiments was used to find the main effects of the processing parameters. The obtained results indicate the way to maximize surface properties which largely influence cell–material interaction.

  13. Materials and coatings to resist high temperature oxidation and corrosion

    1977-01-01

    Object of the given papers are the oxidation and corrosion behaviour of several materials (such as stainless steels, iron-, or nickel-, or cobalt-base alloys, Si-based ceramics) used at high temperatures and various investigations on high-temperature protective coatings. (IHoe) [de

  14. Research study on harmonized molecular materials (HMM); Bunshi kyocho zairyo ni kansuru chosa kenkyu

    NONE

    1997-03-01

    As functional material to satisfy various needs for environmental harmonization and efficient conversion for information-oriented and aging societies, HMM were surveyed. Living bodies effectively carry out transmission/processing of information, and transport/conversion of substances, and these functions are based on harmonization between organic molecules, and between those and metal or inorganic ones. HMM is a key substance to artificially realize these bio-related functions. Its R & D aims at (1) Making a breakthrough in production process based on innovation of material separation/conversion technology, (2) Contribution to an information-oriented society by high-efficiency devices, and (3) Growth of a functional bio-material industry. HMM is classified into three categories: (1) Assembly materials such as organic ultra-thin films (LB film, self-organizing film), and organic/inorganic hybrid materials for optoelectronics, sensors and devices, (2) Mesophase materials such as functional separation membrane and photo-conductive material, and (3) Microporous materials such as synthetic catalyst using guest/host materials. 571 refs., 88 figs., 21 tabs.

  15. Synthesis and characterization of molecular materials from N-trifluoromethanesulfonyl-1-azahexa-1,3,5-trieno derivates

    Rodriguez Gomez, A; Ortiz Rebollo, A; Sanchez Vergara, M.E

    2008-01-01

    Molecular materials have been developed recently for their diverse electrical properties, such as insulation, semiconductors, conductors and superconductors and they can also be used in diodes, transistors, solar cells and electronic switches among other things. The molecular materials are formed by condensation and organization of molecular units that can be organic, organometallic, or metal-organic and whose properties are individually characterized later. Because of their true nature, the properties of molecular materials can be derived from the characteristics of the molecular units that form them. For this study molecular materials were synthesized from electronic donors and acceptors: Cu (TAAB) +2 , Ni (TAAB) +2 and the NTrifluoromethanesulfonyl-1-azahexa-1,3,5-trieno derivatives that are especially attractive from the structural point of view, since in their neutral from they have an extensive electronic dislocation which gives them a very specific chemical behavior. The synthesized materials were chemically and structurally characterized by IR spectroscopy, scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS) and mass spectrometry. Thin films of the different materials were deposited and the optical activation energy was evaluated, using techniques like profilometry and UV-vis spectroscopy

  16. Materials and devices with applications in high-end organic transistors

    Takeya, J.; Uemura, T.; Sakai, K.; Okada, Y.

    2014-01-01

    The development of functional materials typically benefits from an understanding of the microscopic mechanisms by which those materials operate. To accelerate the development of organic semiconductor devices with industrial applications in flexible and printed electronics, it is essential to elucidate the mechanisms of charge transport associated with molecular-scale charge transfer. In this study, we employed Hall effect measurements to differentiate coherent band transport from site-to-site hopping. The results of tests using several different molecular systems as the active semiconductor layers demonstrate that high-mobility charge transport in recently-developed solution-crystallized organic transistors is the result of a band-like mechanism. These materials, which have the potential to be organic transistors exhibiting the highest speeds ever obtained, are significantly different from the conventional lower-mobility organic semiconductors with incoherent hopping-like transport mechanisms which were studied in the previous century. They may be categorized as “high-end” organic semiconductors, characterized by their coherent electronic states and high values of mobility which are close to or greater than 10 cm 2 /Vs. - Highlights: • Transport in high-mobility solution-crystallized organic transistors is band-like. • High-end organic semiconductors carry coherent electrons with mobility > 10 cm 2 /Vs. • Hall-effect measurement differentiates coherent band transport from hopping. • We found an anomalous pressure effect in organic semiconductors

  17. Molecular design of photovoltaic materials for polymer solar cells: toward suitable electronic energy levels and broad absorption.

    Li, Yongfang

    2012-05-15

    Bulk heterojunction (BHJ) polymer solar cells (PSCs) sandwich a blend layer of conjugated polymer donor and fullerene derivative acceptor between a transparent ITO positive electrode and a low work function metal negative electrode. In comparison with traditional inorganic semiconductor solar cells, PSCs offer a simpler device structure, easier fabrication, lower cost, and lighter weight, and these structures can be fabricated into flexible devices. But currently the power conversion efficiency (PCE) of the PSCs is not sufficient for future commercialization. The polymer donors and fullerene derivative acceptors are the key photovoltaic materials that will need to be optimized for high-performance PSCs. In this Account, I discuss the basic requirements and scientific issues in the molecular design of high efficiency photovoltaic molecules. I also summarize recent progress in electronic energy level engineering and absorption spectral broadening of the donor and acceptor photovoltaic materials by my research group and others. For high-efficiency conjugated polymer donors, key requirements are a narrower energy bandgap (E(g)) and broad absorption, relatively lower-lying HOMO (the highest occupied molecular orbital) level, and higher hole mobility. There are three strategies to meet these requirements: D-A copolymerization for narrower E(g) and lower-lying HOMO, substitution with electron-withdrawing groups for lower-lying HOMO, and two-dimensional conjugation for broad absorption and higher hole mobility. Moreover, better main chain planarity and less side chain steric hindrance could strengthen π-π stacking and increase hole mobility. Furthermore, the molecular weight of the polymers also influences their photovoltaic performance. To produce high efficiency photovoltaic polymers, researchers should attempt to increase molecular weight while maintaining solubility. High-efficiency D-A copolymers have been obtained by using benzodithiophene (BDT), dithienosilole

  18. [Preparation of molecularly imprinted polypyrrole/Fe3O4 composite material and its application in recognition of tryptophan enantiomers].

    Chen, Zhidong; Shan, Xueling; Kong, Yong

    2012-04-01

    Ferrosoferric oxide (Fe(3)O(4)) magnetic material was first synthesized, and then the in-situ chemical polymerization of pyrrole was carried out on the surface of Fe(3)O(4) by using pyrole and L-tryptophan (L-Trp) as the functional monomer and templates, respectively. As a result, molecularly imprinted polypyrrole/Fe(3)O(4) composite material was obtained. This composite material was separated from the solution because of its magnetic property. Polypyrrole in the composite was overoxidized in 1 mol/L NaOH solution by applying a potential of 1.0 V, and thus L-Trp templates were de-deoped from the composite. Scanning electron microscopy (SEM), X-ray diffraction (XRD) and electrochemical methods were employed to characterize the composite. The solution containing L- or D-Trp was pumped through a porous ceramic tube packed with the composite, separately. High performance liquid chromatography (HPLC) was adopted for the detection of L- or D-Trp in the eluate, and the results indicated that the enrichment ability of the composite for L-Trp was almost 2 times that of D-Trp. Therefore, the electro-magnetic composite material has potential applications as chromatographic stationary phase for chiral recognition.

  19. Disassembled DJ-1 high molecular weight complex in cortex mitochondria from Parkinson's disease patients

    Adler Charles

    2009-07-01

    Full Text Available Abstract Correction to Nural H, He P, Beach T, Sue L, Xia W, Shen Y. Disassembled DJ-1 high molecular weight complex in cortex mitochondria from Parkinson's disease patients Molecular Neurodegeneration 2009, 4:23.

  20. Modelling of the high temperature behaviour of metallic materials

    Mohr, R.

    1999-01-01

    The design of components of metallic high-temperature materials by the finite element method requires the application of phenomenological viscoplastic material models. The route from the choice of a convenient model, the numerical integration of the equations and the parameter identification to the design of components is described. The Chaboche-model is used whose evolution equations are explicitly integrated. The parameters are determined by graphical and numerical methods in order to use the material model for describing the deformation behaviour of a chromium steel and an intermetallic titanium aluminide alloy. (orig.)

  1. Shock-induced synthesis of high temperature superconducting materials

    Ginley, D.S.; Graham, R.A.; Morosin, B.; Venturini, E.L.

    1987-06-18

    It has now been determined that the unique features of the high pressure shock method, especially the shock-induced chemical synthesis technique, are fully applicable to high temperature superconducting materials. Extraordinarily high yields are achievable in accordance with this invention, e.g., generally in the range from about 20% to about 99%, often in the range from about 50% to about 90%, lower and higher yields, of course, also being possible. The method of this invention involves the application of a controlled high pressure shock compression pulse which can be produced in any conventional manner, e.g., by detonation of a high explosive material, the impact of a high speed projectile or the effect of intense pulsed radiation sources such as lasers or electron beams. Examples and a discussion are presented.

  2. Efficient small molecule bulk heterojunction solar cells with high fill factors via pyrene-directed molecular self-assembly

    Lee, Olivia P.; Yiu, Alan T.; Beaujuge, Pierre; Woo, Claire; Holcombe, Thomas W.; Millstone, Jill E.; Douglas, Jessica D.; Chen, Mark S.; Frechet, Jean

    2011-01-01

    Efficient organic photovoltaic (OPV) materials are constructed by attaching completely planar, symmetric end-groups to donor-acceptor electroactive small molecules. Appending C2-pyrene as the small molecule end-group to a diketopyrrolopyrrole core leads to materials with a tight, aligned crystal packing and favorable morphology dictated by π-π interactions, resulting in high power conversion efficiencies and high fill factors. The use of end-groups to direct molecular self-assembly is an effective strategy for designing high-performance small molecule OPV devices. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Efficient small molecule bulk heterojunction solar cells with high fill factors via pyrene-directed molecular self-assembly

    Lee, Olivia P.

    2011-10-21

    Efficient organic photovoltaic (OPV) materials are constructed by attaching completely planar, symmetric end-groups to donor-acceptor electroactive small molecules. Appending C2-pyrene as the small molecule end-group to a diketopyrrolopyrrole core leads to materials with a tight, aligned crystal packing and favorable morphology dictated by π-π interactions, resulting in high power conversion efficiencies and high fill factors. The use of end-groups to direct molecular self-assembly is an effective strategy for designing high-performance small molecule OPV devices. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Development of rubber material for high radiation field

    Nakatsukasa, Sadayoshi; Tabasaki, Takeshi; Yoshida, Akihiro; Kadowaki, Yoshito

    2013-01-01

    Generally flexible polymeric materials exposed to radiation can't be used because they soften or harden remarkably in high radiation environment. Aromatic polymers such as PEEK, PI, and PES are also known as radiation-proof polymeric materials. Aromatic polymers are very hard, they can't be used for products like a packing where flexibility is required. We developed a new vulcanized rubber compound by the use of various additives and polymer blend. This developed rubber compound has a high radiation-proof performance by reaction balance of cross-linking and decomposition in this rubber. This rubber compound has a rubber elasticity even if exposed to radiation of MGy level, and its radiation proof is more than 5 times as high as conventional polymeric materials. This rubber compound is much more flexible than the aromatic polymers which are the used as conventional radiation-proof polymers. (author)

  5. High density data storage principle, technology, and materials

    Zhu, Daoben

    2009-01-01

    The explosive increase in information and the miniaturization of electronic devices demand new recording technologies and materials that combine high density, fast response, long retention time and rewriting capability. As predicted, the current silicon-based computer circuits are reaching their physical limits. Further miniaturization of the electronic components and increase in data storage density are vital for the next generation of IT equipment such as ultra high-speed mobile computing, communication devices and sophisticated sensors. This original book presents a comprehensive introduction to the significant research achievements on high-density data storage from the aspects of recording mechanisms, materials and fabrication technologies, which are promising for overcoming the physical limits of current data storage systems. The book serves as an useful guide for the development of optimized materials, technologies and device structures for future information storage, and will lead readers to the fascin...

  6. Designing high-Performance layered thermoelectric materials through orbital engineering

    Zhang, Jiawei; Song, Lirong; Madsen, Georg K. H.

    2016-01-01

    Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited...... insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet successful strategy to discover and design high-performance layered thermoelectric materials through minimizing the crystal field splitting energy of orbitals to realize high orbital degeneracy. The approach...... naturally leads to design maps for optimizing the thermoelectric power factor through forming solid solutions and biaxial strain. Using this approach, we predict a series of potential thermoelectric candidates from layered CaAl2Si2-type Zintl compounds. Several of them contain nontoxic, low-cost and earth...

  7. Engineering materials for high level radioactive waste repository

    Wen Zhijian

    2009-01-01

    Radioactive wastes can arise from a wide range of human activities and have different physical and chemical forms with various radioactivity. The high level radioactive wastes (HLW)are characterized by nuclides of very high initial radioactivity, large thermal emissivity and the long life-term. The HLW disposal is highly concerned by the scientists and the public in the world. At present, the deep geological disposal is regarded as the most reasonable and effective way to safely dispose high-level radioactive wastes in the world. The conceptual model of HLW geological disposal in China is based on a multi-barrier system that combines an isolating geological environment with an engineering barrier system(EBS). The engineering materials in EBS include the vitrified HLW, canister, overpack, buffer materials and backfill materials. Referring to progress in the world, this paper presents the function, the requirement for material selection and design, and main scientific projects of R and D of engineering materials in HLW repository. (authors)

  8. Microbes on building materials - Evaluation of DNA extraction protocols as common basis for molecular analysis

    Ettenauer, Joerg D., E-mail: joerg.ettenauer@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria); Pinar, Guadalupe, E-mail: Guadalupe.Pinar@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria); Lopandic, Ksenija, E-mail: Ksenija.Lopandic@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria); Spangl, Bernhard, E-mail: Bernhard.Spangl@boku.ac.at [University of Natural Resources and Life Sciences, Department of Landscape, Spatial and Infrastructure Science, Institute of Applied Statistics and Computing (IASC), Gregor Mendel-Str. 33, A-1180 Vienna (Austria); Ellersdorfer, Guenther, E-mail: Guenther.Ellersdorfer@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria); Voitl, Christian, E-mail: Christian.Voitl@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria); Sterflinger, Katja, E-mail: Katja.Sterflinger@boku.ac.at [VIBT-BOKU, University of Natural Resources and Life Sciences, Department of Biotechnology, Muthgasse 11, A-1190 Vienna (Austria)

    2012-11-15

    The study of microbial life in building materials is an emerging topic concerning biodeterioration of materials as well as health risks in houses and at working places. Biodegradation and potential health implications associated with microbial growth in our residues claim for more precise methods for quantification and identification. To date, cultivation experiments are commonly used to gain insight into the microbial diversity. Nowadays, molecular techniques for the identification of microorganisms provide efficient methods that can be applied in this field. The efficiency of DNA extraction is decisive in order to perform a reliable and reproducible quantification of the microorganisms by qPCR or to characterize the structure of the microbial community. In this study we tested thirteen DNA extraction methods and evaluated their efficiency for identifying (1) the quantity of DNA, (2) the quality and purity of DNA and (3) the ability of the DNA to be amplified in a PCR reaction using three universal primer sets for the ITS region of fungi as well as one primer pair targeting the 16S rRNA of bacteria with three typical building materials - common plaster, red brick and gypsum cardboard. DNA concentration measurements showed strong variations among the tested methods and materials. Measurement of the DNA yield showed up to three orders of magnitude variation from the same samples, whereas A260/A280 ratios often prognosticated biases in the PCR amplifications. Visualization of the crude DNA extracts and the comparison of DGGE fingerprints showed additional drawbacks of some methods. The FastDNA Spin kit for soil showed to be the best DNA extraction method and could provide positive results for all tests with the three building materials. Therefore, we suggest this method as a gold standard for quantification of indoor fungi and bacteria in building materials. -- Highlights: Black-Right-Pointing-Pointer Up to thirteen extraction methods were evaluated with three

  9. Microbes on building materials — Evaluation of DNA extraction protocols as common basis for molecular analysis

    Ettenauer, Jörg D.; Piñar, Guadalupe; Lopandic, Ksenija; Spangl, Bernhard; Ellersdorfer, Günther; Voitl, Christian; Sterflinger, Katja

    2012-01-01

    The study of microbial life in building materials is an emerging topic concerning biodeterioration of materials as well as health risks in houses and at working places. Biodegradation and potential health implications associated with microbial growth in our residues claim for more precise methods for quantification and identification. To date, cultivation experiments are commonly used to gain insight into the microbial diversity. Nowadays, molecular techniques for the identification of microorganisms provide efficient methods that can be applied in this field. The efficiency of DNA extraction is decisive in order to perform a reliable and reproducible quantification of the microorganisms by qPCR or to characterize the structure of the microbial community. In this study we tested thirteen DNA extraction methods and evaluated their efficiency for identifying (1) the quantity of DNA, (2) the quality and purity of DNA and (3) the ability of the DNA to be amplified in a PCR reaction using three universal primer sets for the ITS region of fungi as well as one primer pair targeting the 16S rRNA of bacteria with three typical building materials — common plaster, red brick and gypsum cardboard. DNA concentration measurements showed strong variations among the tested methods and materials. Measurement of the DNA yield showed up to three orders of magnitude variation from the same samples, whereas A260/A280 ratios often prognosticated biases in the PCR amplifications. Visualization of the crude DNA extracts and the comparison of DGGE fingerprints showed additional drawbacks of some methods. The FastDNA Spin kit for soil showed to be the best DNA extraction method and could provide positive results for all tests with the three building materials. Therefore, we suggest this method as a gold standard for quantification of indoor fungi and bacteria in building materials. -- Highlights: ► Up to thirteen extraction methods were evaluated with three building materials.

  10. Functionalized Materials From Elastomers to High Performance Thermoplastics

    Salazar, Laura Ann [Iowa State Univ., Ames, IA (United States)

    2003-01-01

    Synthesis and incorporation of functionalized materials continues to generate significant research interest in academia and in industry. If chosen correctly, a functional group when incorporated into a polymer can deliver enhanced properties, such as adhesion, water solubility, thermal stability, etc. The utility of these new materials has been demonstrated in drug-delivery systems, coatings, membranes and compatibilizers. Two approaches exist to functionalize a material. The desired moiety can be added to the monomer either before or after polymerization. The polymers used range from low glass transition temperature elastomers to high glass transition temperature, high performance materials. One industrial example of the first approach is the synthesis of Teflon(reg. sign). Poly(tetrafluoroethylene) (PTFE or Teflon(reg. sign)) is synthesized from tetrafluoroethylene, a functionalized monomer. The resulting material has significant property differences from the parent, poly(ethylene). Due to the fluorine in the polymer, PTFE has excellent solvent and heat resistance, a low surface energy and a low coefficient of friction. This allows the material to be used in high temperature applications where the surface needs to be nonabrasive and nonstick. This material has a wide spread use in the cooking industry because it allows for ease of cooking and cleaning as a nonstick coating on cookware. One of the best examples of the second approach, functionalization after polymerization, is the vulcanization process used to make tires. Natural rubber (from the Hevea brasiliensis) has a very low glass transition temperature, is very tacky and would not be useful to make tires without synthetic alteration. Goodyear's invention was the vulcanization of polyisoprene by crosslinking the material with sulfur to create a rubber that was tough enough to withstand the elements of weather and road conditions. Due to the development of polymerization techniques to make cis

  11. Using molecular mechanics to predict bulk material properties of fibronectin fibers.

    Mark J Bradshaw

    Full Text Available The structural proteins of the extracellular matrix (ECM form fibers with finely tuned mechanical properties matched to the time scales of cell traction forces. Several proteins such as fibronectin (Fn and fibrin undergo molecular conformational changes that extend the proteins and are believed to be a major contributor to the extensibility of bulk fibers. The dynamics of these conformational changes have been thoroughly explored since the advent of single molecule force spectroscopy and molecular dynamics simulations but remarkably, these data have not been rigorously applied to the understanding of the time dependent mechanics of bulk ECM fibers. Using measurements of protein density within fibers, we have examined the influence of dynamic molecular conformational changes and the intermolecular arrangement of Fn within fibers on the bulk mechanical properties of Fn fibers. Fibers were simulated as molecular strands with architectures that promote either equal or disparate molecular loading under conditions of constant extension rate. Measurements of protein concentration within micron scale fibers using deep ultraviolet transmission microscopy allowed the simulations to be scaled appropriately for comparison to in vitro measurements of fiber mechanics as well as providing estimates of fiber porosity and water content, suggesting Fn fibers are approximately 75% solute. Comparing the properties predicted by single molecule measurements to in vitro measurements of Fn fibers showed that domain unfolding is sufficient to predict the high extensibility and nonlinear stiffness of Fn fibers with surprising accuracy, with disparately loaded fibers providing the best fit to experiment. This work shows the promise of this microstructural modeling approach for understanding Fn fiber properties, which is generally applicable to other ECM fibers, and could be further expanded to tissue scale by incorporating these simulated fibers into three dimensional

  12. Borides - a new generation of highly resistant materials?

    Telle, R.

    1988-01-01

    High-duty ceramics are on advance in all sectors where materials with extremely good resistance to high temperatures and wear are required. The group of oxides, nitrides and carbides in use for quite a time now recently has been increased by the metal borides which offer among others economic advantages in certain applications. The drawbacks of these materials still to be reduced are their brittleness and susceptibility to oxidation and corrosion. Current research work on the thermodynamics of such systems, on the interaction between structure and properties, and on means to improve strength and resistance to wear are expected to soon open up new applications. (orig.) [de

  13. Modeling high temperature materials behavior for structural analysis

    Naumenko, Konstantin

    2016-01-01

    This monograph presents approaches to characterize inelastic behavior of materials and structures at high temperature. Starting from experimental observations, it discusses basic features of inelastic phenomena including creep, plasticity, relaxation, low cycle and thermal fatigue. The authors formulate constitutive equations to describe the inelastic response for the given states of stress and microstructure. They introduce evolution equations to capture hardening, recovery, softening, ageing and damage processes. Principles of continuum mechanics and thermodynamics are presented to provide a framework for the modeling materials behavior with the aim of structural analysis of high-temperature engineering components.

  14. Introduction to superconductivity and high-Tc materials

    Cyrot, M.; Pavuna, D.

    1991-01-01

    What sets this book apart from other introductions to superconductivity and high-T c materials is its pragmatic approach. In this book the authors describe all relevant superconducting phenomena and rely on the macroscopic Ginzburg-Landau theory to derive the most important results. Examples are chosen from selected conventional superconductors like NbTi and compared to those high-T c materials. The text should be of interest to non-specialists in superconductivity either as a textbook for those entering the field (one semester course) or as researchers in advanced technologies and even some managers of interdisciplinary research projects

  15. Using a Computer Animation to Teach High School Molecular Biology

    Rotbain, Yosi; Marbach-Ad, Gili; Stavy, Ruth

    2008-01-01

    We present an active way to use a computer animation in secondary molecular genetics class. For this purpose we developed an activity booklet that helps students to work interactively with a computer animation which deals with abstract concepts and processes in molecular biology. The achievements of the experimental group were compared with those…

  16. Is high pressure liquid chromatography an effective screening tool for characterization of molecular defects in hemoglobinopathies?

    Nikhil Moorchung

    2013-01-01

    Full Text Available Introduction: Hemoglobinopathies constitute entities that are generated by either abnormal hemoglobin or thalassemias. high pressure liquid chromatography (HPLC is one of the best methods for screening and detection of various hemoglobinopathies but it has intrinsic interpretive problems. The study was designed to evaluate the different mutations seen in cases of hemoglobinopathies and compare the same with screening tests. Materials and Methods: 68 patients of hemoglobinopathies were screened by HPLC. Mutation studies in the beta globin gene was performed using the polymerase chain reaction (PCR-based allele-specific Amplification Refractory Mutation System (ARMS. Molecular analysis for the sickle cell mutation was done by standard methods. Results: The IVS 1/5 mutation was the commonest mutation seen and it was seen in 26 (38.23% of the cases. This was followed by the IVS 1/1, codon 41/42, codon 8/9, del 22 mutation, codon 15 mutation and the -619 bp deletion. No mutation was seen in eight cases. There was a 100% concordance between the sickle cell trait as diagnosed by HPLC and genetic testing. Discussion and Conclusion: Our study underlies the importance of molecular testing in all cases of hemoglobinopathies. Although HPLC is a useful screening tool, molecular testing is very useful in accurately diagnosing the mutations. Molecular testing is especially applicable in cases with an abnormal hemoglobin (HbD, HbE and HbS because there may be a concomitant inheritance of a beta thalassemia mutation. Molecular testing is the gold standard when it comes to the diagnosis of hemoglobinopathies.

  17. Materials Challenges for High Performance Magnetocaloric Refrigeration Devices

    Smith, Anders; Bahl, Christian; Bjørk, Rasmus

    2012-01-01

    Magnetocaloric materials with a Curie temperature near room temperature have attracted signifi cant interest for some time due to their possible application for high-effi ciency refrigeration devices. This review focuses on a number of key issues of relevance for the characterization, performance....... The question of how to evaluate the suitability of a given material for use in a magnetocaloric device is covered in some detail, including a critical assessment of a number of common performance metrics. Of particular interest is which non-magnetocaloric properties need to be considered in this connection....... An overview of several important materials classes is given before considering the performance of materials in actual devices. Finally, an outlook on further developments is presented....

  18. Thermal Energetic Reactor with High Reproduction of Fission Materials

    Kotov, V.M.

    2012-01-01

    Existing thermal reactors are energy production scale limited because of low portion of raw uranium usage. Fast reactors are limited by reprocessing need of huge mass of raw uranium at the initial stage of development. The possibility of development of thermal reactors with high fission materials reproduction, which solves the problem, is discussed here. Neutron losses are decreased, uranium-thorium fuel with artificial fission materials equilibrium regime is used, additional in-core and out-core neutron sources are used for supplying of high fission materials reproduction. Liquid salt reactors can use dynamic loading regime for this purpose. Preferable construction is channel type reactor with heavy water moderator. Good materials for fuel element shells and channel walls are zirconium alloys enriched by 90Zr. Water cooled reactors with usage 12% of raw uranium and liquid metal cooled reactors with usage 25% of raw uranium are discussed. Reactors with additional neutron sources obtain full usage of raw uranium with small additional energy expenses. On the base of thermal reactors with high fission materials reproduction world atomic power engineering development supplying higher power and requiring smaller speed of raw uranium mining, than in the variant with fast reactors, is possible.

  19. Ceramic matrix composites -- Advanced high-temperature structural materials

    Lowden, R.A.; Ferber, M.K.; DiPietro, S.G.

    1995-01-01

    This symposium on Ceramic Matrix Composites: Advanced High-Temperature Structural Materials was held at the 1994 MRS Fall Meeting in Boston, Massachusetts on November 28--December 2. The symposium was sponsored by the Department of Energy's Office of Industrial Technology's Continuous Fiber Ceramic Composites Program, the Air Force Office of Scientific Research, and NASA Lewis Research Center. Among the competing materials for advanced, high-temperature applications, ceramic matrix composites are leading candidates. The symposium was organized such that papers concerning constituents--fibers and matrices--were presented first, followed by composite processing, modeling of mechanical behavior, and thermomechanical testing. More stable reinforcements are necessary to enhance the performance and life of fiber-reinforced ceramic composites, and to ensure final acceptance of these materials for high-temperature applications. Encouraging results in the areas of polymer-derived SiC fibers and single crystal oxide filaments were given, suggesting composites with improved thermomechanical properties and stability will be realized in the near future. The significance of the fiber-matrix interface in the design and performance of these materials is evident. Numerous mechanical models to relate interface properties to composite behavior, and interpret test methods and data, were enthusiastically discussed. One issue of great concern for any advanced material for use in extreme environments is stability. This theme arose frequently throughout the symposium and was the topic of focus on the final day. Fifty nine papers have been processed separately for inclusion on the data base

  20. Controlled molecular self-assembly of complex three-dimensional structures in soft materials.

    Huang, Changjin; Quinn, David; Suresh, Subra; Hsia, K Jimmy

    2018-01-02

    Many applications in tissue engineering, flexible electronics, and soft robotics call for approaches that are capable of producing complex 3D architectures in soft materials. Here we present a method using molecular self-assembly to generate hydrogel-based 3D architectures that resembles the appealing features of the bottom-up process in morphogenesis of living tissues. Our strategy effectively utilizes the three essential components dictating living tissue morphogenesis to produce complex 3D architectures: modulation of local chemistry, material transport, and mechanics, which can be engineered by controlling the local distribution of polymerization inhibitor (i.e., oxygen), diffusion of monomers/cross-linkers through the porous structures of cross-linked polymer network, and mechanical constraints, respectively. We show that oxygen plays a role in hydrogel polymerization which is mechanistically similar to the role of growth factors in tissue growth, and the continued growth of hydrogel enabled by diffusion of monomers/cross-linkers into the porous hydrogel similar to the mechanisms of tissue growth enabled by material transport. The capability and versatility of our strategy are demonstrated through biomimetics of tissue morphogenesis for both plants and animals, and its application to generate other complex 3D architectures. Our technique opens avenues to studying many growth phenomena found in nature and generating complex 3D structures to benefit diverse applications. Copyright © 2017 the Author(s). Published by PNAS.

  1. Glomerular sieving of high molecular weight proteins in proteinuric rats

    Bertolatus, J.A.; Abuyousef, M.; Hunsicker, L.G.

    1987-01-01

    To characterize the permeability of the glomerular capillary wall to high molecular weight proteins in normal and proteinuric rats, we determined the glomerular sieving coefficients (GSC) of radioiodinated marker proteins of known size and charge by means of a paired label, tissue accumulation method previously validated in this laboratory. In one group of rats (Series A) the GSCs of 125 I-anionic IgG (aIgG-molecular weight [mol wt] 150,000, pI 4.9) and 131 I-neutral IgG (nIgG-pI 7.4 to 7.6) were measured simultaneously. In Series B, the GSC of a second anionic marker, 131 I-human ceruloplasmin (Crp-mol wt 137,000, pI 4.9) was compared to that of 125 I-nIgG. As in the previous report, the labeled proteins were not degraded or deiodinated during the 20 minute clearance period for GSC determination. Within Series A and B, three subgroups of rats were studied: control saline-infused rats, rats made acutely proteinuric by infusion of the polycation hexadimethrine (HDM), and rats with chronic doxorubicin (Adriamycin-Adria) nephrosis. In the control rats, GSCs for the anionic markers aIgG (Series A) or Crp (Series B) were significantly greater than that of nIgG (both series). These large proteins crossed the filtration barrier by a different pathway from that available to smaller neutral molecules the size of albumin, which in our previous study had a much higher GSC than a native, anionic albumin marker. In a third group of control rats only (Series C), the GSCs of native anionic bovine albumin (BSA) and nIgG were compared directly. The GSC of BSA (0.0029) was only slightly larger than the GSC of nIgG (0.0025), indicating that most of the native albumin crosses the glomerular capillary wall via a nonselective pathway similar to that available to nIgG. The results in the control groups are compatible with recently-described heteroporous models of glomerular size selectivity

  2. Development and evaluation of high temperature materials for power plant

    Nickel, H.; Schubert, F.

    1992-01-01

    The development of high temperature materials requires the evaluation of the interaction of microstructure and mechanical properties, the implementation of the microstructural aspects in the constitutive equations for the analysis of loads in a high temperature component and verification of the materials reactions. In this way the full potential of materials properties can be better used. This fundamental method is the basis for the formulation of the structural design code KTA 3221 'Metallic HTR Components'. The method of 'design by analysis' is also activated for large internally cooled turbine blades for stationary gas turbines in combined cycle power plants. This kind of exploratory analysis during the dimensioning procedure are discussed with two examples: He/He-heat exchanger produced of NiCr23Co12Mo (Alloy 617) and turbine blades made of superalloys (e.g. IN 738 LC). (author)

  3. High-pressure torsion for new hydrogen storage materials.

    Edalati, Kaveh; Akiba, Etsuo; Horita, Zenji

    2018-01-01

    High-pressure torsion (HPT) is widely used as a severe plastic deformation technique to create ultrafine-grained structures with promising mechanical and functional properties. Since 2007, the method has been employed to enhance the hydrogenation kinetics in different Mg-based hydrogen storage materials. Recent studies showed that the method is effective not only for increasing the hydrogenation kinetics but also for improving the hydrogenation activity, for enhancing the air resistivity and more importantly for synthesizing new nanostructured hydrogen storage materials with high densities of lattice defects. This manuscript reviews some major findings on the impact of HPT process on the hydrogen storage performance of different titanium-based and magnesium-based materials.

  4. Development of zirconium hydride highly effective moderator materials

    Yin Changgeng

    2005-10-01

    The zirconium hydride with highly content of hydrogen and low density is new efficient moderator material for space nuclear power reactor. Russia has researched it to use as new highly moderator and radiation protection materials. Japanese has located it between the top of pressure vessel and the main protection as a shelter, the work temperature is rach to 220 degree C. The zirconium hydride moderator blocks are main parts of space nuclear power reactor. Development of zirconium hydride moderator materials have strength research and apply value. Nuclear Power Research and Design Instituteoh China (NPIC) has sep up the hydrogenation device and inspect systems, and accumurate a large of experience about zirconium hydride, also set up a strict system of QA and QC. (authors)

  5. High temperature structural ceramic materials manufactured by the CNTD process

    Stiglich, J.J. Jr.; Bhat, D.G.; Holzl, R.A.

    1980-01-01

    Controlled Nucleation Thermochemical Deposition (CNTD) has emerged from classical chemical deposition (CVD) technology. This paper describes the techniques of thermochemical grain refinement. The effects of such refinement on mechanical properties of materials at room temperature and at elevated temperatures are outlined. Emphasis is given to high temperature structural ceramic materials such as SiC, Si 3 N 4 , AlN, and TiB 2 and ZrB 2 . An example of grain refinement accompanied by improvements in mechanical properties is SiC. Grain sizes of 500 to 1000 A have been observed in CNTD SiC with room temperature MOR of 1380 to 2070 MPa (4 pt bending) and MOR of 3450 to 4140 MPa (4 pt bending) at 1350 0 C. Various applications of these materials to the solution of high temperature structural problems are described. (author)

  6. Stress and Damage in Polymer Matrix Composite Materials Due to Material Degradation at High Temperatures

    McManus, Hugh L.; Chamis, Christos C.

    1996-01-01

    This report describes analytical methods for calculating stresses and damage caused by degradation of the matrix constituent in polymer matrix composite materials. Laminate geometry, material properties, and matrix degradation states are specified as functions of position and time. Matrix shrinkage and property changes are modeled as functions of the degradation states. The model is incorporated into an existing composite mechanics computer code. Stresses, strains, and deformations at the laminate, ply, and micro levels are calculated, and from these calculations it is determined if there is failure of any kind. The rationale for the model (based on published experimental work) is presented, its integration into the laminate analysis code is outlined, and example results are given, with comparisons to existing material and structural data. The mechanisms behind the changes in properties and in surface cracking during long-term aging of polyimide matrix composites are clarified. High-temperature-material test methods are also evaluated.

  7. High excitation rovibrational molecular analysis in warm environments

    Zhang, Ziwei; Stancil, Phillip C.; Cumbee, Renata; Ferland, Gary J.

    2017-06-01

    Inspired by advances in infrared observation (e.g., Spitzer, Herschel and ALMA), we investigate rovibrational emission CO and SiO in warm astrophysical environments. With recent innovation in collisional rate coefficients and rescaling methods, we are able to construct more comprehensive collisional data with high rovibrational states (vibration up to v=5 and rotation up to J=40) and multiple colliders (H2, H and He). These comprehensive data sets are used in spectral simulations with the radiative transfer codes RADEX and Cloudy. We obtained line ratio diagnostic plots and line spectra for both near- and far-infrared emission lines over a broad range of density and temperature for the case of a uniform medium. Considering the importance of both molecules in probing conditions and activities of UV-irradiated interstellar gas, we model rovibrational emission in photodissociation region (PDR) and AGB star envelopes (such as VY Canis Majoris, IK Tau and IRC +10216) with Cloudy. Rotational diagrams, energy distribution diagrams, and spectra are produced to examine relative state abundances, line emission intensity, and other properties. With these diverse models, we expect to have a better understanding of PDRs and expand our scope in the chemical architecture and evolution of AGB stars and other UV-irradiated regions. The soon to be launched James Webb Space Telescope (JWST) will provide high resolution observations at near- to mid-infrared wavelengths, which opens a new window to study molecular vibrational emission calling for more detailed chemical modeling and comprehensive laboratory astrophysics data on more molecules. This work was partially supported by NASA grants NNX12AF42G and NNX15AI61G. We thank Benhui Yang, Kyle Walker, Robert Forrey, and N. Balakrishnan for collaborating on the collisional data adopted in the current work.

  8. High-Pressure Design of Advanced BN-Based Materials

    Oleksandr O. Kurakevych

    2016-10-01

    Full Text Available The aim of the present review is to highlight the state of the art in high-pressure design of new advanced materials based on boron nitride. Recent experimental achievements on the governing phase transformation, nanostructuring and chemical synthesis in the systems containing boron nitride at high pressures and high temperatures are presented. All these developments allowed discovering new materials, e.g., ultrahard nanocrystalline cubic boron nitride (nano-cBN with hardness comparable to diamond, and superhard boron subnitride B13N2. Thermodynamic and kinetic aspects of high-pressure synthesis are described based on the data obtained by in situ and ex situ methods. Mechanical and thermal properties (hardness, thermoelastic equations of state, etc. are discussed. New synthetic perspectives, combining both soft chemistry and extreme pressure–temperature conditions are considered.

  9. High-temperature Raman spectroscopy of solid oxide fuel cell materials and processes.

    Pomfret, Michael B; Owrutsky, Jeffrey C; Walker, Robert A

    2006-09-07

    Chemical and material processes occurring in high temperature environments are difficult to quantify due to a lack of experimental methods that can probe directly the species present. In this letter, Raman spectroscopy is shown to be capable of identifying in-situ and noninvasively changes in material properties as well as the formation and disappearance of molecular species on surfaces at temperatures of 715 degrees C. The material, yttria-stabilized zirconia or YSZ, and the molecular species, Ni/NiO and nanocrystalline graphite, factor prominently in the chemistry of solid oxide fuel cells (SOFCs). Experiments demonstrate the ability of Raman spectroscopy to follow reversible oxidation/reduction kinetics of Ni/NiO as well as the rate of carbon disappearance when graphite, formed in-situ, is exposed to a weakly oxidizing atmosphere. In addition, the Raman active phonon mode of YSZ shows a temperature dependent shift that correlates closely with the expansion of the lattice parameter, thus providing a convenient internal diagnostic for identifying thermal gradients in high temperature systems. These findings provide direct insight into processes likely to occur in operational SOFCs and motivate the use of in-situ Raman spectroscopy to follow chemical processes in these high-temperature, electrochemically active environments.

  10. Unravelling the High-Pressure Behaviour of Dye-Zeolite L Hybrid Materials

    Lara Gigli

    2018-02-01

    Full Text Available Self-assembly of chromophores nanoconfined in porous materials such as zeolite L has led to technologically relevant host-guest systems exploited in solar energy harvesting, photonics, nanodiagnostics and information technology. The response of these hybrid materials to compression, which would be crucial to enhance their application range, has never been explored to date. By a joint high-pressure in situ synchrotron X-ray powder diffraction and ab initio molecular dynamics approach, herein we unravel the high-pressure behaviour of hybrid composites of zeolite L with fluorenone dye. High-pressure experiments were performed up to 6 GPa using non-penetrating pressure transmitting media to study the effect of dye loading on the structural properties of the materials under compression. Computational modelling provided molecular-level insight on the response to compression of the confined dye assemblies, evidencing a pressure-induced strengthening of the interaction between the fluorenone carbonyl group and zeolite L potassium cations. Our results reveal an impressive stability of the fluorenone-zeolite L composites at GPa pressures. The remarkable resilience of the supramolecular organization of dye molecules hyperconfined in zeolite L channels may open the way to the realization of optical devices able to maintain their functionality under extreme conditions.

  11. Chemistry of high-energy materials. 2. ed.

    Klapoetke, Thomas M. [Munich Univ. (Germany). Chair of Inorganic Chemistry; Maryland Univ., College Park, MD (United States). Center of Energetic Concepts Development (CECD)

    2012-07-01

    This graduate-level textbook treats the basic chemistry of high energy materials - primary and secondary explosives, propellants, rocket fuel and pyrotechnics - and provides a review of new research developments. Applications in both military and civil fields are discussed. The book also offers new insights into ''green'' chemistry requirements and strategies for military applications.

  12. Functionally graded materials produced with high power lasers

    De Hosson, J. T. M.; Ocelik, V.; Chandra, T; Torralba, JM; Sakai, T

    2003-01-01

    In this keynote paper two examples will be present of functionally graded materials produced with high power Nd:YAG lasers. In particular the conditions for a successful Laser Melt Injection (LMI) of SiC and WC particles into the melt pool of A18Si and Ti6Al4V alloys are presented. The formation of

  13. Creep behavior of materials for high-temperature reactor application

    Schneider, K.; Hartnagel, W.; Iischner, B.; Schepp, P.

    1984-01-01

    Materials for high-temperature gas-cooled reactor (HTGR) application are selected according to their creep behavior. For two alloys--Incoloy-800 used for the live steam tubing of the thorium high-temperature reactor and Inconel-617 evaluated for tubings in advanced HTGRs--creep curves are measured and described by equations. A microstructural interpretation is given. An essential result is that nonstable microstructures determine the creep behavior

  14. HIGH TEMPERATURE CORROSION RESISTANCE OF METALLIC MATERIALS IN HARSH CONDITIONS

    Novello, Frederic; Dedry, Olivier; De Noose, Vincent; Lecomte-Beckers, Jacqueline

    2014-01-01

    Highly efficient energy recovery from renewable sources and from waste incineration causes new problems of corrosion at high temperature. A similar situation exists for new recycling processes and new energy storage units. These corrosions are generally considered to be caused by ashes or molten salts, the composition of which differs considerably from one plant to another. Therefore, for the assessment of corrosion-resistance of advanced materials, it is essential to precisely evaluate the c...

  15. III-nitride integration on ferroelectric materials of lithium niobate by molecular beam epitaxy

    Namkoong, Gon; Lee, Kyoung-Keun; Madison, Shannon M.; Henderson, Walter; Ralph, Stephen E.; Doolittle, W. Alan

    2005-01-01

    Integration of III-nitride electrical devices on the ferroelectric material lithium niobate (LiNbO 3 ) has been demonstrated. As a ferroelectric material, lithium niobate has a polarization which may provide excellent control of the polarity of III-nitrides. However, while high temperature, 1000 deg. C, thermal treatments produce atomically smooth surfaces, improving adhesion of GaN epitaxial layers on lithium niobate, repolarization of the substrate in local domains occurs. These effects result in multi domains of mixed polarization in LiNbO 3 , producing inversion domains in subsequent GaN epilayers. However, it is found that AlN buffer layers suppress inversion domains of III-nitrides. Therefore, two-dimensional electron gases in AlGaN/GaN heterojunction structures are obtained. Herein, the demonstration of the monolithic integration of high power devices with ferroelectric materials presents possibilities to control LiNbO 3 modulators on compact optoelectronic/electronic chips

  16. A versatile single molecular precursor for the synthesis of layered oxide cathode materials for Li-ion batteries.

    Li, Maofan; Liu, Jiajie; Liu, Tongchao; Zhang, Mingjian; Pan, Feng

    2018-02-01

    A carbonyl-bridged single molecular precursor LiTM(acac) 3 [transition metal (TM) = cobalt/manganese/nickel (Co/Mn/Ni), acac = acetylacetone], featuring a one-dimensional chain structure, was designed and applied to achieve the layered oxide cathode materials: LiTMO 2 (TM = Ni/Mn/Co, NMC). As examples, layered oxides, primary LiCoO 2 , binary LiNi 0.8 Co 0.2 O 2 and ternary LiNi 0.5 Mn 0.3 Co 0.2 O 2 were successfully prepared to be used as cathode materials. When they are applied to lithium-ion batteries (LIBs), all exhibit good electrochemical performance because of their unique morphology and great uniformity of element distribution. This versatile precursor is predicted to accommodate many other metal cations, such as aluminum (Al 3+ ), iron (Fe 2+ ), and sodium (Na + ), because of the flexibility of organic ligand, which not only facilitates the doping-modification of the NMC system, but also enables synthesis of Na-ion layered oxides. This opens a new direction of research for the synthesis of high-performance layered oxide cathode materials for LIBs.

  17. Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

    Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

    2015-07-08

    We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

  18. Super-Resolution Molecular and Functional Imaging of Nanoscale Architectures in Life and Materials Science

    Habuchi, Satoshi

    2014-06-12

    Super-resolution (SR) fluorescence microscopy has been revolutionizing the way in which we investigate the structures, dynamics, and functions of a wide range of nanoscale systems. In this review, I describe the current state of various SR fluorescence microscopy techniques along with the latest developments of fluorophores and labeling for the SR microscopy. I discuss the applications of SR microscopy in the fields of life science and materials science with a special emphasis on quantitative molecular imaging and nanoscale functional imaging. These studies open new opportunities for unraveling the physical, chemical, and optical properties of a wide range of nanoscale architectures together with their nanostructures and will enable the development of new (bio-)nanotechnology.

  19. Direct Photolithography on Molecular Crystals for High Performance Organic Optoelectronic Devices.

    Yao, Yifan; Zhang, Lei; Leydecker, Tim; Samorì, Paolo

    2018-05-23

    Organic crystals are generated via the bottom-up self-assembly of molecular building blocks which are held together through weak noncovalent interactions. Although they revealed extraordinary charge transport characteristics, their labile nature represents a major drawback toward their integration in optoelectronic devices when the use of sophisticated patterning techniques is required. Here we have devised a radically new method to enable the use of photolithography directly on molecular crystals, with a spatial resolution below 300 nm, thereby allowing the precise wiring up of multiple crystals on demand. Two archetypal organic crystals, i.e., p-type 2,7-diphenyl[1]benzothieno[3,2- b][1]benzothiophene (Dph-BTBT) nanoflakes and n-type N, N'-dioctyl-3,4,9,10-perylenedicarboximide (PTCDI-C8) nanowires, have been exploited as active materials to realize high-performance top-contact organic field-effect transistors (OFETs), inverter and p-n heterojunction photovoltaic devices supported on plastic substrate. The compatibility of our direct photolithography technique with organic molecular crystals is key for exploiting the full potential of organic electronics for sophisticated large-area devices and logic circuitries, thus paving the way toward novel applications in plastic (opto)electronics.

  20. Molecular studies of Cs adsorption sites in inorganic layered materials: the influence of solution concentration.

    Sato, Kiminori; Hunger, Michael

    2017-07-19

    Radioactive Cs released into a soil environment migrates along with groundwater in a manner dependent on Cs concentration. Data on the variation of Cs adsorption as a function of solution concentration are an essential prerequisite to successful decontamination work in Fukushima. To aid the ongoing decontamination work, the adsorption of Cs in aqueous solution across a wide Cs + molarity range is studied for the case of saponite clay as adsorbent, an inorganic layered material that is an abundant mineral in the soil environment. The local molecular structures, i.e. nanosheet surfaces, nanosheet edges, and oncoming hexagonal cavities, participating in Cs adsorption are qualitatively highlighted by means of a recently developed analytical method using data from a conventional elution test, 133 Cs magic-angle-spinning nuclear magnetic resonance (MAS NMR), and the radiocesium interception potential (RIP) [K. Sato, et al., J. Phys. Chem. C, 2016, 120, 1270]. The concentrations of nanosheet edges amount to between 100 and 400 mmol kg -1 , which are not substantially different from those of the nanosheet surfaces, generally regarded as the main decontamination sites. This unambiguously implies that the nanosheet edges should be targeted as the molecular sites for decontaminating radioactive Cs, in addition to the nanosheet surfaces.

  1. IAEA activities on atomic, molecular and plasma-material interaction data for fusion

    Braams, Bastiaan J.; Chung, Hyun-Kyung

    2013-09-01

    The IAEA Atomic and Molecular Data Unit (http://www-amdis.iaea.org/) aims to provide internationally evaluated and recommended data for atomic, molecular and plasma-material interaction (A+M+PMI) processes in fusion research. The Unit organizes technical meetings and coordinates an A+M Data Centre Network (DCN) and a Code Centre Network (CCN). In addition the Unit organizes Coordinated Research Projects (CRPs), for which the objectives are mixed between development of new data and evaluation and recommendation of existing data. In the area of A+M data we are placing new emphasis in our meeting schedule on data evaluation and especially on uncertainties in calculated cross section data and the propagation of uncertainties through structure data and fundamental cross sections to effective rate coefficients. Following a recent meeting of the CCN it is intended to use electron scattering on Be, Ne and N2 as exemplars for study of uncertainties and uncertainty propagation in calculated data; this will be discussed further at the presentation. Please see http://www-amdis.iaea.org/CRP/ for more on our active and planned CRPs, which are concerned with atomic processes in core and edge plasma and with plasma interaction with beryllium-based surfaces and with irradiated tungsten.

  2. Synthesis and Surface-Specific Analysis of Molecular Constituents Relevant to Biogenic Secondary Organic Aerosol Material

    Be, A. G.; Upshur, M. A.; Chase, H. M.; Geiger, F.; Thomson, R. J.

    2017-12-01

    Secondary organic aerosol (SOA) particles formed from the oxidation of biogenic volatile organic compounds (BVOCs) remain a principal, yet elusive, class of airborne particulate matter that impacts the Earth's radiation budget. Given the characteristic molecular complexity comprising biogenic SOA particles, chemical information selective to the gas-aerosol interface may be valuable in the investigation of such systems, as surface considerations likely dictate the phenomena driving particle evolution mechanisms and climate effects. In particular, cloud activation processes may be parameterized using the surface tension depression that coincides with partitioning of surface-active organic species to the gas-droplet interface. However, the extent to which surface chemical processes, such as cloud droplet condensation, are influenced by the chemical structure and reactivity of individual surface-active molecules in SOA particles is largely unknown. We seek to study terpene-derived organic species relevant to the surfaces of biogenic SOA particles via synthesis of putative oxidation products followed by analysis using surface-selective physicochemical measurements. Using dynamic surface tension measurements, considerable differences are observed in the surface tension depression of aqueous pendant droplets that contain synthetically prepared ozonolysis products derived from abundant terpene precursors. Furthermore, sum frequency generation spectroscopy is utilized for comparison of the surface vibrational spectral responses of synthesized reference compounds with those observed for laboratory aerosol toward probing the surface composition of SOA material. Such ongoing findings highlight the underlying importance of molecular structure and reactivity when considering the surface chemistry of biogenic terpene-derived atmospheric aerosols.

  3. Material chemistry challenges in vitrification of high level radioactive waste

    Kaushik, C.P.

    2008-01-01

    Full text: Nuclear technology with an affective environmental management plan and focused attention on safety measures is a much cleaner source of electricity generation as compared to other sources. With this perspective, India has undertaken nuclear energy program to share substantial part of future need of power. Safe containment and isolation of nuclear waste from human environment is an indispensable part of this programme. Majority of radioactivity in the entire nuclear fuel cycle is high level radioactive liquid waste (HLW), which is getting generated during reprocessing of spent nuclear fuels. A three stage strategy for management of HLW has been adopted in India. This involves (i) immobilization of waste oxides in stable and inert solid matrices, (ii) interim retrievable storage of the conditioned waste product under continuous cooling and (iii) disposal in deep geological formation. Borosilicate glass matrix has been adopted in India for immobilization of HLW. Material issue are very important during the entire process of waste immobilization. Performance of the materials used in nuclear waste management determines its safety/hazards. Material chemistry therefore has a significant bearing on immobilization science and its technological development for management of HLW. The choice of suitable waste form to deploy for nuclear waste immobilization is difficult decision and the durability of the conditioned product is not the sole criterion. In any immobilization process, where radioactive materials are involved, the process and operational conditions play an important role in final selection of a suitable glass formulation. In remotely operated vitrification process, study of chemistry of materials like glass, melter, materials of construction of other equipment under high temperature and hostile corrosive condition assume significance for safe and un-interrupted vitrification of radioactive to ensure its isolation waste from human environment. The present

  4. Fabrication of High Temperature Cermet Materials for Nuclear Thermal Propulsion

    Hickman, Robert; Panda, Binayak; Shah, Sandeep

    2005-01-01

    Processing techniques are being developed to fabricate refractory metal and ceramic cermet materials for Nuclear Thermal Propulsion (NTP). Significant advances have been made in the area of high-temperature cermet fuel processing since RoverNERVA. Cermet materials offer several advantages such as retention of fission products and fuels, thermal shock resistance, hydrogen compatibility, high conductivity, and high strength. Recent NASA h d e d research has demonstrated the net shape fabrication of W-Re-HfC and other refractory metal and ceramic components that are similar to UN/W-Re cermet fuels. This effort is focused on basic research and characterization to identify the most promising compositions and processing techniques. A particular emphasis is being placed on low cost processes to fabricate near net shape parts of practical size. Several processing methods including Vacuum Plasma Spray (VPS) and conventional PM processes are being evaluated to fabricate material property samples and components. Surrogate W-Re/ZrN cermet fuel materials are being used to develop processing techniques for both coated and uncoated ceramic particles. After process optimization, depleted uranium-based cermets will be fabricated and tested to evaluate mechanical, thermal, and hot H2 erosion properties. This paper provides details on the current results of the project.

  5. Mechanical properties of LMR structural materials at high temperature

    Kim, D. W.; Kuk, I. H.; Ryu, W. S. and others

    1999-03-01

    Austenitic stainless is used for the structural material of liquid metal reactor (LMR) because of good mechanical properties at high temperature. Stainless steel having more resistant to temperature by adding minor element has been developing for operating the LMR at higher temperature. Of many elements, nitrogen is a prospective element to modify type 316L(N) stainless steel because nitrogen is the most effective element for solid solution and because nitrogen retards the precipitation of carbide at grain boundary. Ti, Nb, and V are added to improve creep properties by stabilizing the carbides through forming MC carbide. Testing techniques of tensile, fatigue, creep, and creep-fatigue at high temperature are difficult. Moreover, testing times for creep and creep-fatigue tests are very long up to several tens of thousands hours because creep and creep-fatigue phenomena are time-dependent damage mechanism. So, it is hard to acquire the material data for designing LMR systems during a limited time. In addition, the integrity of LMR structural materials at the end of LMR life has to be predicted from the laboratory data tested during the short term because there is no data tested during 40 years. Therefore, the effect of elements on mechanical properties at high temperature was reviewed in this study and many methods to predict the long-term behaviors of structural materials by simulated modelling equation is shown in this report. (author). 32 refs., 9 tabs., 38 figs

  6. A high absorbance material for solar collectors' applications

    Oliva, A I; Maldonado, R D; Díaz, E A; Montalvo, A I

    2013-01-01

    In this work, we proposed a low cost material to be used as an excellent absorber for solar collectors, to increase its thermal efficiency by the high capacity to absorb solar radiation. The material, known as 'smoke black' (soot) can be obtained by the incomplete combustion of organic materials, such as the oxygen-acetylene, paraffin, or candles. A comparative analysis between the optical properties (reflectance, absorbance, and emissivity) measured on three covered copper surfaces (without paint, with a commercial matte black paint, and with smoke black) shows amazing optical results for the smoke black. Reflectance values of the smoke black applied over copper surfaces improves 56 times the values obtained from commercial black paints. High values of emissivity (E=0.9988) were measured on the surface covered with smoke black by spectrophotometry in the UV-VIS range, which represents about 7% of increment as compared with the value obtained for commercial black paints (E=0.938). The proposed high absorbance material can be easily applied on any kind of surfaces at low cost.

  7. Corrosion resistance of high-performance materials titanium, tantalum, zirconium

    2012-01-01

    Corrosion resistance is the property of a material to resist corrosion attack in a particular aggressive environment. Although titanium, tantalum and zirconium are not noble metals, they are the best choice whenever high corrosion resistance is required. The exceptionally good corrosion resistance of these high–performance metals and their alloys results from the formation of a very stable, dense, highly adherent, and self–healing protective oxide film on the metal surface. This naturally occurring oxide layer prevents chemical attack of the underlying metal surface. This behavior also means, however, that high corrosion resistance can be expected only under neutral or oxidizing conditions. Under reducing conditions, a lower resistance must be reckoned with. Only very few inorganic and organic substances are able to attack titanium, tantalum or zirconium at ambient temperature. As the extraordinary corrosion resistance is coupled with an excellent formability and weldability these materials are very valua...

  8. High mechanical Q-factor measurements on silicon bulk material

    Schwarz, Christian; Nawrodt, Ronny; Heinert, Daniel; Schroeter, Anja; Neubert, Ralf; Thuerk, Matthias; Vodel, Wolfgang; Seidel, Paul [Institut fuer Festkoerperphysik, Helmholtzweg 5, D-07743 Jena (Germany); Tuennermann, Andreas [Institut fuer Angewandte Physik, Albert-Einstein-Strasse 15, D-07745 Jena (Germany)

    2008-07-01

    The direct observation of gravitational waves is one of the biggest challenges in science. Current detectors are limited by different kinds of noise. One of the fundamental noise sources is thermal noise arising from the optical components. One of the most promising attempts to reduce the thermal noise contribution in future detectors will be the use of high Q-factor materials at cryogenic temperatures. Silicon seems to be the most interesting material due to its excellent optical and thermal properties. We present high Q-factor measurements on bulk samples of high purity silicon in a temperature range from 5 to 300 K. The sample dimensions vary between 76.2 mm x 12..75 mm. The Q-factor exceeds 4.10{sup 8} at 6 K. The influence of the crystal orientation, doping and the sample preparation on the Q-factor is discussed.

  9. Achieving high aspect ratio wrinkles by modifying material network stress.

    Chen, Yu-Cheng; Wang, Yan; McCarthy, Thomas J; Crosby, Alfred J

    2017-06-07

    Wrinkle aspect ratio, or the amplitude divided by the wavelength, is hindered by strain localization transitions when an increasing global compressive stress is applied to synthetic material systems. However, many examples from living organisms show extremely high aspect ratios, such as gut villi and flower petals. We use three experimental approaches to demonstrate that these high aspect ratio structures can be achieved by modifying the network stress in the wrinkle substrate. We modify the wrinkle stress and effectively delay the strain localization transition, such as folding, to larger aspect ratios by using a zero-stress initial wavy substrate, creating a secondary network with post-curing, or using chemical stress relaxation materials. A wrinkle aspect ratio as high as 0.85, almost three times higher than common values of synthetic wrinkles, is achieved, and a quantitative framework is presented to provide understanding the different strategies and predictions for future investigations.

  10. COLLIMATORS AND MATERIALS FOR HIGH INTENSITY HEAVY ION SYNCHROTRONS

    Stadlmann, J; Kollmus, H; Spiller, P; Strasik, I; Tahir, N A; Tomut, M; Trautmann, C

    2012-01-01

    The operation of high power high brightness accelerators requires huge efforts for beam cleaning and machine protection. Within the WP 8 (ColMat) of the EU research framework EuCARD[1] we investigate new materials and methods for beam collimation and machine protection. We present an overview of these activities at the GSI Helmholtzzentrum f¨ur Schwerionenforschung, Darmstadt. Simulations of accidental beam losses in LHC and SIS100 have been performed. Scenarios for halo collimation of heavy ions and protons in SIS100 routine operation have been investigated. A prototype of a cryogenic collimator for charge exchange losses during intermediate charge state heavy ion operation in SIS100 has been build and tested with beam. Several candidates of advanced composite materials for collimation system upgrades of present and future high power accelerators have been irradiated and their properties are being characterized. Most deliverables and milestones of the R&D programme were already reached before the end of...

  11. Properties of crosslinked ultra-high-molecular-weight polyethylene.

    Lewis, G

    2001-02-01

    Substantially reducing the rate of generation of wear particles at the surfaces of ultra-high-molecular-weight polyethylene (UHMWPE) orthopedic implant bearing components, in vivo, is widely regarded as one of the most formidable challenges in modern arthroplasty. In the light of this, much research attention has been paid to the myriad of endogenous and exogenous factors that have been postulated to affect this wear rate, one such factor being the polymer itself. In recent years, there has been a resurgence of interest in crosslinking the polymer as a way of improving its properties that are considered relevant to its use for fabricating bearing components. Such properties include wear resistance, fatigue life, and fatigue crack propagation rate. Although a large volume of literature exists on the topic on the impact of crosslinking on the properties of UHMWPE, no critical appraisal of this literature has been published. This is one of the goals of the present article, which emphasizes three aspects. The first is the trade-off between improvement in wear resistance and depreciation in other mechanical and physical properties. The second aspect is the presentation of a method of estimating the optimal value of a crosslinking process variable (such as dose in radiation-induced crosslinking) that takes into account this trade-off. The third aspect is the description of a collection of under- and unexplored research areas in the field of crosslinked UHMWPE, such as the role of starting resin on the properties of the crosslinked polymer, and the in vitro evaluation of the wear rate of crosslinked tibial inserts and other bearing components that, in vivo, are subjected to nearly unidirectional motion.

  12. Surface-directed molecular assembly of pentacene on monolayer graphene for high-performance organic transistors.

    Lee, Wi Hyoung; Park, Jaesung; Sim, Sung Hyun; Lim, Soojin; Kim, Kwang S; Hong, Byung Hee; Cho, Kilwon

    2011-03-30

    Organic electronic devices that use graphene electrodes have received considerable attention because graphene is regarded as an ideal candidate electrode material. Transfer and lithographic processes during fabrication of patterned graphene electrodes typically leave polymer residues on the graphene surfaces. However, the impact of these residues on the organic semiconductor growth mechanism on graphene surface has not been reported yet. Here, we demonstrate that polymer residues remaining on graphene surfaces induce a stand-up orientation of pentacene, thereby controlling pentacene growth such that the molecular assembly is optimal for charge transport. Thus, pentacene field-effect transistors (FETs) using source/drain monolayer graphene electrodes with polymer residues show a high field-effect mobility of 1.2 cm(2)/V s. In contrast, epitaxial growth of pentacene having molecular assembly of lying-down structure is facilitated by π-π interaction between pentacene and the clean graphene electrode without polymer residues, which adversely affects lateral charge transport at the interface between electrode and channel. Our studies provide that the obtained high field-effect mobility in pentacene FETs using monolayer graphene electrodes arises from the extrinsic effects of polymer residues as well as the intrinsic characteristics of the highly conductive, ultrathin two-dimensional monolayer graphene electrodes.

  13. High Temperature Materials Interim Data Qualification Report FY 2011

    Lybeck, Nancy

    2011-01-01

    Projects for the very high temperature reactor (VHTR) Technology Development Office provide data in support of Nuclear Regulatory Commission licensing of the VHTR. Fuel and materials to be used in the reactor are tested and characterized to quantify performance in high temperature and high fluence environments. The VHTR program has established the Next Generation Nuclear Plant (NGNP) Data Management and Analysis System (NDMAS) to ensure that VHTR data are qualified for use, stored in a readily accessible electronic form, and analyzed to extract useful results. This document focuses on the first NDMAS objective. It describes the High Temperature Materials characterization data stream, the processing of these data within NDMAS, and reports the interim fiscal year (FY) 2011 qualification status of the data. Data qualification activities within NDMAS for specific types of data are determined by the data qualification category assigned by the data generator. The High Temperature Materials data are being collected under the Nuclear Quality Assurance (NQA)-1 guidelines and will be qualified data. For NQA-1 qualified data, the qualification activities include: (1) capture testing to confirm that the data stored within NDMAS are identical to the raw data supplied, (2) accuracy testing to confirm that the data are an accurate representation of the system or object being measured, and (3) documenting that the data were collected under an NQA-1 or equivalent Quality Assurance program. Currently, data from seven test series within the High Temperature Materials data stream have been entered into the NDMAS vault, including tensile tests, creep tests, and cyclic tests. Of the 5,603,682 records currently in the vault, 4,480,444 have been capture passed, and capture testing is in process for the remaining 1,123,238.

  14. Experimental complex for high flux-materials interaction research

    Gagen-Torn, V.K.; Kirillov, I.R.; Komarov, V.L.; Litunovsky, V.N.; Mazul, I.V.; Ovchinnikov, I.B.; Prokofjev, Yu.G.; Saksagansky, G.L.; Titov, V.A.

    1995-01-01

    The experimental complex for high heat flux testing of divertor materials and bumper mock-ups under conditions close to both ITER stationary and plasma disruption PFC heat loads is described. High power plasma and electron beams are using as high heat flux sources. The former are applied to disruption simulation experiments. The values of pulsed plasma heat flux load up to 110 MJ/m 2 and stationary e-beam load up to 15 MW/m 2 can obtained on these facilities. (orig.)

  15. Synthesis and Self-Assembly of Chiral Cylindrical Molecular Complexes: Functional Heterogeneous Liquid-Solid Materials Formed by Helicene Oligomers

    Nozomi Saito

    2018-01-01

    Full Text Available Chiral cylindrical molecular complexes of homo- and hetero-double-helices derived from helicene oligomers self-assemble in solution, providing functional heterogeneous liquid-solid materials. Gels and liotropic liquid crystals are formed by fibril self-assembly in solution; molecular monolayers and fibril films are formed by self-assembly on solid surfaces; gels containing gold nanoparticles emit light; silica nanoparticles aggregate and adsorb double-helices. Notable dynamics appears during self-assembly, including multistep self-assembly, solid surface catalyzed double-helix formation, sigmoidal and stairwise kinetics, molecular recognition of nanoparticles, discontinuous self-assembly, materials clocking, chiral symmetry breaking and homogeneous-heterogeneous transitions. These phenomena are derived from strong intercomplex interactions of chiral cylindrical molecular complexes.

  16. Strategies toward High Performance Organic Photovoltaic Cell: Material and Process

    Kim, Bong Gi

    The power conversion efficiency of organic photovoltaic (OPV) cells has been rapidly improved during the last few years and currently reaches around 10 %. The performance is evenly governed by absorption, exciton diffusion, exciton dissociation, carrier transfer, and collection efficiencies. Establishing a better understanding of OPV device physics combined with the development of new materials for each executive step contributes to this dramatic improvement. This dissertation focuses mainly on material design and development to correlate the intrinsic properties of organic semiconductors and the OPV performance. The introductory Chapter 1 briefly reviews the motivation of OPV research, its working mechanism, and representative organic materials for OPV application. Chapter 2 discusses the modulation of conjugated polymer's (CP's) absorption behavior and an efficient semi-empirical approach to predict CP's energy levels from its constituent monomers' HOMO/LUMO values. A strong acceptor lowered both the HOMO and LUMO levels of the CP, but the LUMO dropped more rapidly which ultimately produced a narrowed band-gap in the electron donating/accepting alternating copolymer system. In addition, the energy level difference between the CP and the constituent monomers converged to a constant value, providing an energy level prediction tool. Chapter 3 illustrates the systematic investigation on the relationship between the molecular structure of an energy harvesting organic dye and the exciton dissociation efficiency. The study showed that the quantum yield decreased as the exciton binding energy increases, and dipole moment direction should be properly oriented in the dye framework in order to improve photo-current generation when used in a dye sensitized photovoltaic device. Chapter 4 demonstrates the ultrasonic-assisted self-assembly of CPs in solution, rapidly and efficiently. Ultrasonication combined with dipolar media accelerated CP's aggregation, and the effect of CP

  17. Radiation effects on materials in high-radiation environments

    Weber, W.J.; Mansur, L.K.; Clinard, F.W. Jr.; Parkin, D.M.

    1991-01-01

    A workshop on Radiation Effects on Materials in High-Radiation Environments was held in Salt Lake City, Utah (USA) from August 13 to 15, 1990 under the auspices of the Division of Materials Sciences, Office of Basic Energy Sciences, US Department of Energy. The workshop focused on ceramics, alloys, and intermetallics and covered research needs and capabilities, recent experimental data, theory, and computer simulations. It was concluded that there is clearly a continuing scientific and technological need for fundamental knowledge on the underlying causes of radiation-induced property changes in materials. Furthermore, the success of many current and emerging nuclear-related technologies critically depend on renewed support for basic radiation-effects research, irradiation facilities, and training of scientists. The highlights of the workshop are reviewed and specific recommendations are made regarding research needs. (orig.)

  18. Ultra-Fast RAFT-HDA Click Conjugation: An Efficient Route to High Molecular Weight Block Copolymers.

    Inglis, Andrew J; Stenzel, Martina H; Barner-Kowollik, Christopher

    2009-11-02

    The use of the reversible addition fragmentation chain transfer-hetero Diels-Alder (RAFT-HDA) click reaction for the modular construction of block copolymers is extended to the generation of high molecular weight materials. Cyclopentadienyl end-functionalized polystyrene (PS-Cp) prepared via both atom transfer radical polymerization (ATRP) and the RAFT process are conjugated to poly(isobornyl acrylate) (PiBoA) (also prepared via RAFT polymerization) to achieve well-defined block copolymers with molecular weights ranging from 34 000 to over 100 000 g · mol(-1) and with small polydispersities (PDI HDA click chemistry can provide access to high molecular weight block copolymers in a simple and straight-forward fashion. Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Evaluation of electronic states of implanted materials by molecular orbital calculation

    Saito, Jun-ichi; Kano, Shigeki

    1997-07-01

    In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

  20. Molecular dynamics study of water molecule diffusion in oil-paper insulation materials

    Liao Ruijin; Zhu Mengzhao; Yang Lijun; Zhou Xin; Gong Chunyan

    2011-01-01

    Moisture is an important factor that influences the safe operation of transformers. In this study, molecular dynamics was employed to investigate the diffusion behavior of water molecules in the oil-paper insulation materials of transformers. Two oil-cellulose models were built. In the first model, water molecules were initially distributed in oil, and in the second model, water molecules were distributed in cellulose. The non-bonding energies of interaction between water molecules and oil, and between water molecules and cellulose, were calculated by the Dreiding force field. The interaction energy was found to play a dominant role in influencing the equilibrium distribution of water molecules. The radial direction functions of water molecules toward oil and cellulose indicate that the hydrogen bonds between water molecules and cellulose are sufficiently strong to withstand the operating temperature of the transformer. Mean-square displacement analysis of water molecules diffusion suggests that water molecules initially distributed in oil showed anisotropic diffusion; they tended to diffuse toward cellulose. Water molecules initially distributed in cellulose diffused isotropically. This study provides a theoretical contribution for improvements in online monitoring of water in transformers, and for subsequent research on new insulation materials.

  1. Molecular dynamics study of water molecule diffusion in oil-paper insulation materials

    Liao Ruijin [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China); Zhu Mengzhao, E-mail: xiaozhupost@163.co [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China); Yang Lijun; Zhou Xin; Gong Chunyan [State Key Laboratory of Power Transmission Equipment and System Security and New Technology, Chongqing University, Chongqing 400044 (China)

    2011-03-01

    Moisture is an important factor that influences the safe operation of transformers. In this study, molecular dynamics was employed to investigate the diffusion behavior of water molecules in the oil-paper insulation materials of transformers. Two oil-cellulose models were built. In the first model, water molecules were initially distributed in oil, and in the second model, water molecules were distributed in cellulose. The non-bonding energies of interaction between water molecules and oil, and between water molecules and cellulose, were calculated by the Dreiding force field. The interaction energy was found to play a dominant role in influencing the equilibrium distribution of water molecules. The radial direction functions of water molecules toward oil and cellulose indicate that the hydrogen bonds between water molecules and cellulose are sufficiently strong to withstand the operating temperature of the transformer. Mean-square displacement analysis of water molecules diffusion suggests that water molecules initially distributed in oil showed anisotropic diffusion; they tended to diffuse toward cellulose. Water molecules initially distributed in cellulose diffused isotropically. This study provides a theoretical contribution for improvements in online monitoring of water in transformers, and for subsequent research on new insulation materials.

  2. Material studies for pulsed high-intensity proton beam targets

    Simos, N.; Kirk, H.; Ludewig, H.; Thieberger, P.; Weng, W-T.; McDonald, K.; Yoshimura, K.

    2004-01-01

    Intense beams for muon colliders and neutrino facilities require high-performance target stations of 1-4 MW proton beams. The physics requirements for such a system push the envelope of our current knowledge as to how materials behave under high-power beams for both short and long exposure. The success of an adopted scheme that generates, captures and guides secondary particles depends on the useful life expectancy of this critical system. This paper presents an overview of what has been achieved during the various phases of the experimental effort including a tentative plan to continue the effort by expanding the material matrix. The first phase of the project was to study the changes after irradiation in mechanical properties and specially in thermal expansion coefficient of various materials. During phase-I the study attention was primarily focused on Super-invar and in a lesser degree on Inconel-718. Invar is a metal alloy which predominantly consists of 62% Fe, 32% Ni and 5% Co. It is showed that this metal, whose non-irradiated properties held such promise, can only be considered a serious target candidate for an intense proton beam only if one can anneal the atomic displacements followed by the appropriate heat treatment to restore its favorable expansion coefficient. New materials that have been developed for various industrial needs by optimizing key properties, might be of value for the accelerator community. These materials like carbon-carbon composites, titanium alloys, the Toyota 'gum metal', the Vascomax material and the AlBeMet alloy will be explored and tested in the second phase of the project. (A.C.)

  3. New perspectives on potential hydrogen storage materials using high pressure.

    Song, Yang

    2013-09-21

    In addressing the global demand for clean and renewable energy, hydrogen stands out as the most suitable candidate for many fuel applications that require practical and efficient storage of hydrogen. Supplementary to the traditional hydrogen storage methods and materials, the high-pressure technique has emerged as a novel and unique approach to developing new potential hydrogen storage materials. Static compression of materials may result in significant changes in the structures, properties and performance that are important for hydrogen storage applications, and often lead to the formation of unprecedented phases or complexes that have profound implications for hydrogen storage. In this perspective article, 22 types of representative potential hydrogen storage materials that belong to four major classes--simple hydride, complex hydride, chemical hydride and hydrogen containing materials--were reviewed. In particular, their structures, stabilities, and pressure-induced transformations, which were reported in recent experimental works together with supporting theoretical studies, were provided. The important contextual aspects pertinent to hydrogen storage associated with novel structures and transitions were discussed. Finally, the summary of the recent advances reviewed and the insight into the future research in this direction were given.

  4. Disorder-induced stiffness degradation of highly disordered porous materials

    Laubie, Hadrien; Monfared, Siavash; Radjaï, Farhang; Pellenq, Roland; Ulm, Franz-Josef

    2017-09-01

    The effective mechanical behavior of multiphase solid materials is generally modeled by means of homogenization techniques that account for phase volume fractions and elastic moduli without considering the spatial distribution of the different phases. By means of extensive numerical simulations of randomly generated porous materials using the lattice element method, the role of local textural properties on the effective elastic properties of disordered porous materials is investigated and compared with different continuum micromechanics-based models. It is found that the pronounced disorder-induced stiffness degradation originates from stress concentrations around pore clusters in highly disordered porous materials. We identify a single disorder parameter, φsa, which combines a measure of the spatial disorder of pores (the clustering index, sa) with the pore volume fraction (the porosity, φ) to scale the disorder-induced stiffness degradation. Thus, we conclude that the classical continuum micromechanics models with one spherical pore phase, due to their underlying homogeneity assumption fall short of addressing the clustering effect, unless additional texture information is introduced, e.g. in form of the shift of the percolation threshold with disorder, or other functional relations between volume fractions and spatial disorder; as illustrated herein for a differential scheme model representative of a two-phase (solid-pore) composite model material.

  5. Development of materials for high temperature superconductor Josephson junctions

    Houlton, R.J.; Reagor, D.W.; Hawley, M.E.; Springer, K.N.; Jia, Q.X.; Mombourquette, C.B.; Garzon, F.H.; Wu, X.D.

    1994-01-01

    We have conducted a systematic optimization of deposition parameters for fabrication of multilayered oxide films to be used in the development of high temperature superconducting SNS Functions. These films were deposited by off-axis sputtering using a custom fabricated multi-gun planar magnetron system. Each material and the various combinations of materials were optimized for epitaxial lattice match, crystal quality, film uniformity, electrical properties, and surface microstructure. In addition to the standard procedures commonly used to sputter deposit epitaxial oxide films, a variety of insitu and exsitu procedures were used to produce high quality multilayer devices, including varying the nucleation temperature from the actual film growth temperature, location of the substrate during the deposition process, constant rotation of the substrate, and timing of the oxygen anneal. The unprocessed films and devices in process were characterized with Atomic Force Microscopy and Scanning Tunneling Microscopy as well as other common materials characterization techniques. Completed multilayer devices were patterned and packaged for electrical characterization. Relation between material properties and electrical characteristics is discussed

  6. Development of materials for high temperature superconductor Josephson junctions

    Houlton, R.J.; Reagor, D.W.; Hawley, M.E.; Springer, K.N.; Jia, Q.X.; Mombourquette, C.B.; Garzon, F.H.; Wu, X.D.

    1994-10-01

    We have conducted a systematic optimization of deposition parameters for fabrication of multilayered oxide films to be used in the development of high temperature superconducting SNS Functions. These films were deposited by off-axis sputtering using a custom fabricated multi-gun planar magnetron system. Each material and the various combinations of materials were optimized for epitaxial lattice match, crystal quality, film uniformity, electrical properties, and surface microstructure. In addition to the standard procedures commonly used to sputter deposit epitaxial oxide films, a variety of insitu and exsitu procedures were used to produce high quality multilayer devices, including varying the nucleation temperature from the actual film growth temperature, location of the substrate during the deposition process, constant rotation of the substrate, and timing of the oxygen anneal. The unprocessed films and devices in process were characterized with Atomic Force Microscopy and Scanning Tunneling Microscopy as well as other common materials characterization techniques. Completed multilayer devices were patterned and packaged for electrical characterization. Relation between material properties and electrical characteristics is discussed

  7. Effects of substrate material on carbon films grown by laser molecular beam epitaxy

    Liu, M.; Xu, X.Y.; Man, B.Y.; Kong, D.M.; Xu, S.C.

    2012-01-01

    Highlights: ► We prepared tri-layers by laser molecular beam epitaxy (LMBE) on sapphire substrate. ► We found that the formation of the graphene film has a strong relation to the structure and properties of the substrate. ► The different carbon film formation mechanism of the buffer layers can affect the morphology of the film. - Abstract: The carbon thin films were grown on different substrates with different buffer layers by laser molecular beam epitaxy (LMBE) with a high purity graphite carbon target. A UV pulsed KrF excimer laser with a wavelength of 248 nm was used as laser source. The structure, surface morphology and other properties of the carbon thin films were characterized by Raman spectroscopy, transmission electron microscopy (TEM), selected area electron diffraction (SAED) and atomic force microscopy (AFM). The results show that the properties of the carbon thin films and the formation of the graphene film have a strong relation to the structure and properties of the substrate. The substrate with a hexagonal wurtzite structure which is similar to the hexagonal honeycomb structure of the carbon atoms arranged in the graphene is more beneficial for the formation of the graphene thin film. In our experiment conditions, the carbon films grown on sapphire substrates with different buffer layers have an ordered structure and a smooth surface, and form high quality tri-layer graphene films.

  8. A systematic concept of assuring structural integrity of components and parts for applying to highly ductile materials through brittle material

    Suzuki, Kazuhiko

    2007-09-01

    Concepts of assuring structural integrity of plant components have been developed under limited conditions of either highly ductile or brittle materials. There are some cases where operation in more and more severe conditions causes a significant reduction in ductility for materials with a high ductility before service. Use of high strength steels with relatively reduced ductility is increasing as industry applications. Current concepts of structural integrity assurance under the limited conditions of material properties or on the requirement of no significant changes in material properties even after long service will fail to incorporate expected technological innovations. A systematic concept of assuring the structural integrity should be developed for applying to highly ductile materials through brittle materials. Objectives of the on-going research are to propose a detail of the systematic concept by considering how we can develop the concept without restricting materials and for systematic considerations on a broad range of material properties from highly ductile materials through brittle materials. First, background of concepts of existing structural codes for components of highly ductile materials or for structural parts of brittle materials are discussed. Next, issues of existing code for parts of brittle materials are identified, and then resolutions to the issues are proposed. Based on the above-mentioned discussions and proposals, a systematic concept is proposed for application to components with reduced ductility materials and for applying to components of materials with significantly changing material properties due to long service. (author)

  9. Material requirements for the High Speed Civil Transport

    Stephens, Joseph R.; Hecht, Ralph J.; Johnson, Andrew M.

    1993-01-01

    Under NASA-sponsored High Speed Research (HSR) programs, the materials and processing requirements have been identified for overcoming the environmental and economic barriers of the next generation High Speed Civil Transport (HSCT) propulsion system. The long (2 to 5 hours) supersonic cruise portion of the HSCT cycle will place additional durability requirements on all hot section engine components. Low emissions combustor designs will require high temperature ceramic matrix composite liners to meet an emission goal of less than 5g NO(x) per Kg fuel burned. Large axisymmetric and two-dimensional exhaust nozzle designs are now under development to meet or exceed FAR 36 Stage III noise requirements, and will require lightweight, high temperature metallic, intermetallic, and ceramic matrix composites to reduce nozzle weight and meet structural and acoustic component performance goals. This paper describes and discusses the turbomachinery, combustor, and exhaust nozzle requirements of the High Speed Civil Transport propulsion system.

  10. Material Processing with High Power CO2-Lasers

    Bakowsky, Lothar

    1986-10-01

    After a period of research and development lasertechnique now is regarded as an important instrument for flexible, economic and fully automatic manufacturing. Especially cutting of flat metal sheets with high power C02-lasers and CNC controlled two or three axes handling systems is a wide spread. application. Three dimensional laser cutting, laser-welding and -heat treatment are just at the be ginning of industrial use in production lines. The main. advantages of laser technology. are - high. accuracy - high, processing velocity - law thermal distortion. - no tool abrasion. The market for laser material processing systems had 1985 a volume of 300 Mio S with growth rates between, 20 % and 30 %. The topic of this lecture are hiTrh. power CO2-lasers. Besides this systems two others are used as machining tools, Nd-YAG- and Eximer lasers. All applications of high. power CO2-lasers to industrial material processing show that high processing velocity and quality are only guaranteed in case of a stable intensity. profile on the workpiece. This is only achieved by laser systems without any power and mode fluctuations and by handling systems of high accuracy. Two applications in the automotive industry are described, below as examples for laser cutting and laser welding of special cylindrical motor parts.

  11. FY 1993 Report on the technical results. Research and development of extreme handling technologies at atomic/molecular levels (Development of technologies for forming highly functional stock materials for power generation environments); 1993 nendo genshi bunshi kyokugen sosa gijutsu no kenkyu kaihatsu seika hokokusho. Hatsuden kankyoyo kokino sozai keisei gijutsu kaihatsu

    NONE

    1994-03-01

    This research and development project is aimed at development of the technologies for observing/handling solid surfaces and organic molecules at the atomic level by the mechanical probe; forming the fine structures of optional atomic sequences using fine electron beams and surface chemical characteristics; simulation by the first principle calculation to theoretically predict the atom/molecule surface reactions in a process; and producing new materials substitutes for semiconductors, in order to develop the atom/molecule observing and handling technologies as the common basic technologies for the various industrial areas, e.g., new materials, electronics, biotechnology and chemical. The research/survey activities are directed to (1) development of the technologies for observing the atoms and molecules on solid surfaces, (2) development of technologies for observing/handling intra-spatial atom groups, (3) development of the theoretical technologies for the atomic/molecular processes, and (4) auxiliary activities. The item (2) is intended to obtain the basic knowledge of the principles and devices for handling atom groups in a free space by spatial electromagnetic field handling or the like, and principles of state observation methods, including their possibilities. The item (4) holds the information-exchange meetings. (NEDO)

  12. Novel nanostructured materials for high energy density supercapacitors

    Yuan, C.Z.; Zhang, X.G. [Nanjing Univ. of Aeronautics and Astronautics (China). College of Material Science and Engineering

    2010-07-01

    Researchers are currently examining methods of improving energy density while not sacrificing the high power density of supercapacitors. In this study, nanostructured materials assembled from nanometer-sized building blocks with mesoporosity were synthesized in order investigate diffusion time, kinetics, and capacitances. Petal-like cobalt hydroxide Co(OH){sub 2} mesocrystals, urchin-like Co(OH){sub 2} and dicobalt tetroxide (Co{sub 2}O{sub 4}) ordered arrays as well as N{sub i}O microspheres were assembled from 0-D nanoparticles, 1-D mesoporous nanowires and nanobelts, and 2-D mesoporous nanopetals. The study showed that all the synthesized nanostructured materials delivered larger energy densities while showing electrochemical stability at high rates.

  13. Some metallic materials and fluoride salts for high temperature applications

    Hosnedl, P.; Hron, M.; Matal, O.

    2009-01-01

    There has been a special Ni base alloy MONICR for high temperature applications in fluoride salt environments developed in the framework of the complex R and D program for the Molten Salt Reactor (MSR) - SPHINX (SPent Hot fuel Incinerator by Neutron fluX) concept development in the Czech Republic. Selected results of MONICR alloy tests and results of semi products fabrication from this alloy are discussed in the paper. The results of the structural materials tests are applied on semi-products and for the design of the testing devices as the autoclave in loop arrangement for high temperature fluoride salts applications. Material properties other Ni base alloys are compared to those of MONICR. Corrosion test results of the alloy A686 in the LiF - NaF - ZrF 4 molten salt are provided and compared to the measured values of the polarizing resistance. (author)

  14. Towards high-performance materials for road construction

    Gladkikh, V.; Korolev, E.; Smirnov, V.

    2017-10-01

    Due to constant increase of traffic, modern road construction is in need of high-performance pavement materials. The operational performance of such materials can be characterized by many properties. Nevertheless, the most important ones are resistance to rutting and resistance to dynamical loads. It was proposed earlier to use sulfur extended asphalt concrete in road construction practice. To reduce the emission of sulfur dioxide and hydrogen sulfide during the concrete mix preparation and pavement production stages, it is beneficial to make such a concrete on the base of complex sulfur modifier. In the present work the influence of the complex modifier to mechanical properties of sulfur extended asphalt concrete was examined. It was shown that sulfur extended asphalt concrete is of high mechanical properties. It was also revealed that there as an anomalous negative correlations between strain capacity, fatigue life and fracture toughness.

  15. Simulation of Metal Particulates in High Energetic Materials

    2015-05-28

    temperatures and pressures disintegrate the carbon- fiber casing, thus not producing any fragments. These carbon-fiber casing warheads are a solution...Polymer-Bonded Explosive (PBX) and Livermore’s High-Energy Explosive (LX) are examples of ex- plosives that use “ plastic ” as a binder material. Other...simulation data to empirical data does not provide any benefit to this research due to the complexity of plastically bonded explosives like PBX9501. The

  16. A high performance scientific cloud computing environment for materials simulations

    Jorissen, Kevin; Vila, Fernando D.; Rehr, John J.

    2011-01-01

    We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particular, our SCC toolset provides automatic creation of virtual clusters for parallel computing, including...

  17. Evidence for highly processed material ejected from Abell 30

    Hazard, C.; Terlvich, R.; Ferland, G.; Sargent, W.L.W.

    1980-01-01

    The discovery of compact knots of highly processed material apparently ejected from the central star of the emission nebula Abell 30 is reported here. Spectra obtained from the compact nebulosities surrounding the central star, which indicate a remarkable enhancement of helium relative to hydrogen, are discussed. Preliminary model calculations to investigate the properties of hydrogen deficient nebulae and to study the abundances of some heavy elements have been applied to the results. (UK)

  18. Bulk Materials Analysis Using High-Energy Positron Beams

    Glade, S C; Asoka-Kumar, P; Nieh, T G; Sterne, P A; Wirth, B D; Dauskardt, R H; Flores, K M; Suh, D; Odette, G.R.

    2002-01-01

    This article reviews some recent materials analysis results using high-energy positron beams at Lawrence Livermore National Laboratory. We are combining positron lifetime and orbital electron momentum spectroscopic methods to provide electron number densities and electron momentum distributions around positron annihilation sites. Topics covered include: correlation of positron annihilation characteristics with structural and mechanical properties of bulk metallic glasses, compositional studies of embrittling features in nuclear reactor pressure vessel steel, pore characterization in Zeolites, and positron annihilation characteristics in alkali halides

  19. Geometric and electronic structures of molecular ions from high energy collisions

    Groeneveld, K.O.

    1983-01-01

    This chapter examines the characteristics of heavy ion collision and of beam foil spectroscopy. It discusses the kinematic consequences of the high energies and presents results from ''Coulomb explosion'' and structure determination of molecular ions. It demonstrates that studies of molecular ions with accelerators can provide electronic and geometric structure information of molecules or molecular ions and points out that the understanding of the microscopic processes at such high energies is incomplete and needs further experimental and theoretical efforts

  20. Materials Science of High-Level Nuclear Waste Immobilization

    Weber, William J.; Navrotsky, Alexandra; Stefanovsky, S. V.; Vance, E. R.; Vernaz, Etienne Y.

    2009-01-01

    With the increasing demand for the development of more nuclear power comes the responsibility to address the technical challenges of immobilizing high-level nuclear wastes in stable solid forms for interim storage or disposition in geologic repositories. The immobilization of high-level nuclear wastes has been an active area of research and development for over 50 years. Borosilicate glasses and complex ceramic composites have been developed to meet many technical challenges and current needs, although regulatory issues, which vary widely from country to country, have yet to be resolved. Cooperative international programs to develop advanced proliferation-resistant nuclear technologies to close the nuclear fuel cycle and increase the efficiency of nuclear energy production might create new separation waste streams that could demand new concepts and materials for nuclear waste immobilization. This article reviews the current state-of-the-art understanding regarding the materials science of glasses and ceramics for the immobilization of high-level nuclear waste and excess nuclear materials and discusses approaches to address new waste streams

  1. The High Energy Materials Science Beamline (HEMS) at PETRA III

    Schell, Norbert; King, Andrew; Beckmann, Felix; Ruhnau, Hans-Ulrich; Kirchhof, Rene; Kiehn, Ruediger; Mueller, Martin; Schreyer, Andreas

    2010-01-01

    The HEMS Beamline at the German high-brilliance synchrotron radiation storage ring PETRA III is fully tunable between 30 and 250 keV and optimized for sub-micrometer focusing. Approximately 70 % of the beamtime will be dedicated to Materials Research. Fundamental research will encompass metallurgy, physics and chemistry with first experiments planned for the investigation of the relationship between macroscopic and micro-structural properties of polycrystalline materials, grain-grain-interactions, and the development of smart materials or processes. For this purpose a 3D-microsctructure-mapper has been designed. Applied research for manufacturing process optimization will benefit from high flux in combination with ultra-fast detector systems allowing complex and highly dynamic in-situ studies of micro-structural transformations, e.g. during welding processes. The beamline infrastructure allows accommodation of large and heavy user provided equipment. Experiments targeting the industrial user community will be based on well established techniques with standardized evaluation, allowing full service measurements, e.g. for tomography and texture determination. The beamline consists of a five meter in-vacuum undulator, a general optics hutch, an in-house test facility and three independent experimental hutches working alternately, plus additional set-up and storage space for long-term experiments. HEMS is under commissioning as one of the first beamlines running at PETRA III.

  2. Powder metallurgical high performance materials. Proceedings. Volume 2: P/M hard materials

    Kneringer, G; Roedhammer, P; Wildner, H [eds.

    2001-07-01

    The proceedings of these seminars form an impressive chronicle of the continued progress in the understanding of refractory metals and cemented carbides and in their manufacture and application. There the ingenuity and assiduous work of thousands of scientists and engineers striving for progress in the field of powder metallurgy is documented in more than 2000 contributions covering some 30000 pages. The 15{sup th} Plansee Seminar was convened under the general theme 'Powder Metallurgical High Performance Materials'. Under this broadened perspective the seminar will strive to look beyond the refractory metals and cemented carbides, which remain at its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. (author)

  3. Powder metallurgical high performance materials. Proceedings. Volume 2: P/M hard materials

    Kneringer, G.; Roedhammer, P.; Wildner, H.

    2001-01-01

    The proceedings of these seminars form an impressive chronicle of the continued progress in the understanding of refractory metals and cemented carbides and in their manufacture and application. There the ingenuity and assiduous work of thousands of scientists and engineers striving for progress in the field of powder metallurgy is documented in more than 2000 contributions covering some 30000 pages. The 15 th Plansee Seminar was convened under the general theme 'Powder Metallurgical High Performance Materials'. Under this broadened perspective the seminar will strive to look beyond the refractory metals and cemented carbides, which remain at its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. (author)

  4. Novel High Temperature Materials for In-Situ Sensing Devices

    Florian Solzbacher; Anil Virkar; Loren Rieth; Srinivasan Kannan; Xiaoxin Chen; Hannwelm Steinebach

    2009-12-31

    The overriding goal of this project was to develop gas sensor materials and systems compatible with operation at temperatures from 500 to 700 C. Gas sensors operating at these temperatures would be compatible with placement in fossil-energy exhaust streams close to the combustion chamber, and therefore have advantages for process regulation, and feedback for emissions controls. The three thrusts of our work included investigating thin film gas sensor materials based on metal oxide materials and electroceramic materials, and also development of microhotplate devices to support the gas sensing films. The metal oxide materials NiO, In{sub 2}O{sub 3}, and Ga{sub 2}O{sub 3} were investigated for their sensitivity to H{sub 2}, NO{sub x}, and CO{sub 2}, respectively, at high temperatures (T > 500 C), where the sensing properties of these materials have received little attention. New ground was broken in achieving excellent gas sensor responses (>10) for temperatures up to 600 C for NiO and In{sub 2}O{sub 3} materials. The gas sensitivity of these materials was decreasing as temperatures increased above 500 C, which indicates that achieving strong sensitivities with these materials at very high temperatures (T {ge} 650 C) will be a further challenge. The sensitivity, selectivity, stability, and reliability of these materials were investigated across a wide range of deposition conditions, temperatures, film thickness, as using surface active promoter materials. We also proposed to study the electroceramic materials BaZr{sub (1-x)}Y{sub x}O{sub (3-x/2)} and BaCe{sub (2-x)}Ca{sub x}S{sub (4-x/2)} for their ability to detect H{sub 2}O and H{sub 2}S, respectively. This report focuses on the properties and gas sensing characteristics of BaZr{sub (1-x)}Y{sub x}O{sub (3-x/2)} (Y-doped BaZrO{sub 3}), as significant difficulties were encounter in generating BaCe{sub (2-x)}Ca{sub x}S{sub (4-x/2)} sensors. Significant new results were achieved for Y-doped BaZrO{sub 3}, including

  5. Molecular filter-based diagnostics in high speed flows

    Elliott, Gregory S.; Samimy, MO; Arnette, Stephen A.

    1993-01-01

    The use of iodine molecular filters in nonintrusive planar velocimetry methods is examined. Detailed absorption profiles are obtained to highlight the effects that determine the profile shape. It is shown that pressure broadening induced by the presence of a nonabsorbing vapor can be utilized to significantly change the slopes bounding the absorbing region while remaining in the optically-thick regime.

  6. Instrumentation for Structure Measurements on Highly Non-equilibrium Materials

    Weber, Richard [Argonne National Laboratory (ANL); Benmore, Chris J [Argonne National Laboratory (ANL); Neuefeind, Joerg C [ORNL; Wilding, Martin C [ORNL

    2011-01-01

    Containerless techniques (levitation) completely eliminate contact with the sample. This unique sample environment allows deep supercooling of many liquids and avoids contamination of high temperature melts. Recent experiments at the APS high energy beamline 11 ID-C used aerodynamic levitation with laser beam heating and acoustic levitation with cryogenic cooling. By using these two methods, liquids were studied over much of the temperature range from -40 to +2500 C. This paper briefly describes the instrumentation and its use with an -Si area detector that allows fast, in-situ measurements. Use of the instruments is illustrated with examples of measurements on molten oxides and aqueous materials.

  7. Ultra light weight refractory material for high temperature applications

    Finke, V.; Kern, H. [Rath GmbH, Meissen (Germany); Springer, M. [Aug. Rath jun. GmbH, Vienna (Austria)

    2007-07-01

    The requirements on companies running high temperature processes, i.e. at temperatures about 1000 C and above, have increased dramatically within the last few years. For technological, economical and ecological purposes each application has to be checked carefully. As well the political discussion regarding environmental pollution, greenhouse effect and emission trading and the guidelines for climate and environmental protection exert massive influence on thermal process technology and pose an appropriate challenge for the companies. Next to costs of labour and raw materials the costs for energy and environmental costs play a decisive role more and more. The pressure on the management thereby incurred may have a lasting effect on innovations regarding increase of energy efficiency, decrease of CO{sub 2}-emission and often on non negligible increase of productivity. Mainly against the background of the highly scheduled European aims for emission reduction and also in consideration of the still proceeding globalisation the usage of state-of-the-art refractory technics in thermal process technology is of particular importance for business success, for reducing of environmental impact and last but not least for conservation and safeguarding of jobs in Europe and Germany. The applications for products made from high-temperature insulation wool in high temperature applications have strongly increased during the last five years. Especially the production capacities of polycrystalline wool (aluminium oxide wool e.g. Altra B72) have been doubled within the last three years. Primarily ultra light weight products made from HTIW are used in industrial furnaces with application temperatures above 1000 C and / or with high thermo-mechanical (thermal shock) and chemical exposure. The outstanding and essential advantages of these materials are obviously: Ultra light weight material with high resilience and flexibility, Optimised energy consumption (energy saving up to 50% compared

  8. Thermal-mechanical fatigue of high temperature structural materials

    Renauld, Mark Leo

    Experimental and analytical methods were developed to address the effect of thermal-mechanical strain cycling on high temperature structural materials under uniaxial and biaxial stress states. Two materials were used in the investigation, a nickel-base superalloy of low ductility, IN-738LC and a high ductility material, 316 stainless steel. A uniaxial life prediction model for the IN-738LC material was based on tensile hysteresis energy measured in stabilized, mid-life hysteresis loops. Hold-time effects and temperature cycling were incorporated in the hysteresis energy approach. Crack growth analysis was also included in the model to predict the number of TMF cycles to initiate and grow a fatigue crack through the coating. The nickel-base superalloy, IN-738LC, was primarily tested in out-of-phase (OP) TMF with a temperature range from 482-871sp°C (900-1600sp°F) under continuous and compressive hold-time cycling. IN-738LC fatigue specimens were coated either with an aluminide, NiCoCrAlHfSi overlay or CoNiCrAlY overlay coating on the outer surface of the specimen. Metallurgical failure analysis via optical and scanning electron microscopy, was used to characterize failure behavior of both substrate and coating materials. Type 316 SS was subjected to continuous biaxial strain cycling with an in-phase (IP) TMF loading and a temperature range from 399-621sp°C (750-1150sp°F). As a result, a biaxial TMF life prediction model was proposed on the basis of an extended isothermal fatigue model. The model incorporates a frequency effect and phase factors to assess the different damage mechanisms observed during TMF loading. The model was also applied to biaxial TMF data generated on uncoated IN-738LC.

  9. Screening of High Temperature Organic Materials for Future Stirling Convertors

    Shin, Euy-sik E.; Scheiman, Daniel A.

    2017-01-01

    Along with major advancement of Stirling-based convertors, high temperature organics are needed to develop future higher temperature convertors for much improved efficiencies as well as to improve the margin of reliability for the current SOA (State-of-the-Art) convertors. The higher temperature capabilities would improve robustness of the convertors and also allow them to be used in additional missions, particularly ones that require a Venus flyby for a gravity assist. Various organic materials have been employed as essential components in the convertor for their unique properties and functions such as bonding, potting, sealing, thread locking, insulation, and lubrication. The Stirling convertor radioisotope generators have been developed for potential future space applications including Lunar/Mars surface power or a variety of spacecraft and vehicles, especially with a long mission cycle, sometimes up to 17 years, such as deep space exploration. Thus, performance, durability, and reliability of the organics should be critically evaluated in terms of every possible material structure-process-service environment relations based on the potential mission specifications. The initial efforts in screening the high temperature candidates focused on the most susceptible organics, such as adhesive, potting compound, O-ring, shrink tubing, and thread locker materials in conjunction with commercially available materials. More systematic and practical test methodologies that were developed and optimized based on the extensive organic evaluations and validations performed for various Stirling convertor types were employed to determine thermal stability, outgassing, and material compatibility of the selected organic candidates against their functional requirements. Processing and fabrication conditions and procedures were also optimized. This report presents results of the three-step candidate evaluation processes, their application limitations, and the final selection

  10. High strength films from oriented, hydrogen-bonded "graphamid" 2D polymer molecular ensembles.

    Sandoz-Rosado, Emil; Beaudet, Todd D; Andzelm, Jan W; Wetzel, Eric D

    2018-02-27

    The linear polymer poly(p-phenylene terephthalamide), better known by its tradename Kevlar, is an icon of modern materials science due to its remarkable strength, stiffness, and environmental resistance. Here, we propose a new two-dimensional (2D) polymer, "graphamid", that closely resembles Kevlar in chemical structure, but is mechanically advantaged by virtue of its 2D structure. Using atomistic calculations, we show that graphamid comprises covalently-bonded sheets bridged by a high population of strong intermolecular hydrogen bonds. Molecular and micromechanical calculations predict that these strong intermolecular interactions allow stiff, high strength (6-8 GPa), and tough films from ensembles of finite graphamid molecules. In contrast, traditional 2D materials like graphene have weak intermolecular interactions, leading to ensembles of low strength (0.1-0.5 GPa) and brittle fracture behavior. These results suggest that hydrogen-bonded 2D polymers like graphamid would be transformative in enabling scalable, lightweight, high performance polymer films of unprecedented mechanical performance.

  11. Multiyear Program Plan for the High Temperature Materials Laboratory

    Arvid E. Pasto

    2000-03-17

    Recently, the U.S. Department of Energy's (DOE) Office of Heavy Vehicle Technologies (OHVT) prepared a Technology Roadmap describing the challenges facing development of higher fuel efficiency, less polluting sport utility vehicles, vans, and commercial trucks. Based on this roadmap, a multiyear program plan (MYPP) was also developed, in which approaches to solving the numerous challenges are enumerated. Additional planning has been performed by DOE and national laboratory staff, on approaches to solving the numerous challenges faced by heavy vehicle system improvements. Workshops and planning documents have been developed concerning advanced aerodynamics, frictional and other parasitic losses, and thermal management. Similarly, the Heavy Vehicle Propulsion Materials Program has developed its own multiyear program plan. The High Temperature Materials Laboratory, a major user facility sponsored by OHVT, has now developed its program plan, described herein. Information was gathered via participation in the development of OHVT's overall Technology Roadmap and MYPP, through personal contacts within the materials-user community, and from attendance at conferences and expositions. Major materials issues for the heavy vehicle industry currently center on trying to increase efficiency of (diesel) engines while at the same time reducing emissions (particularly NO{sub x} and particulates). These requirements dictate the use of increasingly stronger, higher-temperature capable and more corrosion-resistant materials of construction, as well as advanced catalysts, particulate traps, and other pollution-control devices. Exhaust gas recirculation (EGR) is a technique which will certainly be applied to diesel engines in the near future, and its use represents a formidable challenge, as will be described later. Energy-efficient, low cost materials processing methods and surface treatments to improve wear, fracture, and corrosion resistance are also required.

  12. Multiyear Program Plan for the High Temperature Materials Laboratory; FINAL

    Arvid E. Pasto

    2000-01-01

    Recently, the U.S. Department of Energy's (DOE) Office of Heavy Vehicle Technologies (OHVT) prepared a Technology Roadmap describing the challenges facing development of higher fuel efficiency, less polluting sport utility vehicles, vans, and commercial trucks. Based on this roadmap, a multiyear program plan (MYPP) was also developed, in which approaches to solving the numerous challenges are enumerated. Additional planning has been performed by DOE and national laboratory staff, on approaches to solving the numerous challenges faced by heavy vehicle system improvements. Workshops and planning documents have been developed concerning advanced aerodynamics, frictional and other parasitic losses, and thermal management. Similarly, the Heavy Vehicle Propulsion Materials Program has developed its own multiyear program plan. The High Temperature Materials Laboratory, a major user facility sponsored by OHVT, has now developed its program plan, described herein. Information was gathered via participation in the development of OHVT's overall Technology Roadmap and MYPP, through personal contacts within the materials-user community, and from attendance at conferences and expositions. Major materials issues for the heavy vehicle industry currently center on trying to increase efficiency of (diesel) engines while at the same time reducing emissions (particularly NO(sub x) and particulates). These requirements dictate the use of increasingly stronger, higher-temperature capable and more corrosion-resistant materials of construction, as well as advanced catalysts, particulate traps, and other pollution-control devices. Exhaust gas recirculation (EGR) is a technique which will certainly be applied to diesel engines in the near future, and its use represents a formidable challenge, as will be described later. Energy-efficient, low cost materials processing methods and surface treatments to improve wear, fracture, and corrosion resistance are also required

  13. High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

    Gygi, Francois [Univ. of California, Davis, CA (United States). Dept. of Computer Science; Galli, Giulia [Univ. of Chicago, IL (United States); Schwegler, Eric [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-12-03

    This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solar energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems

  14. A novel high resolution, high sensitivity SPECT detector for molecular imaging of cardiovascular diseases

    Cusanno, F.; Argentieri, A.; Baiocchi, M.; Colilli, S.; Cisbani, E.; De Vincentis, G.; Fratoni, R.; Garibaldi, F.; Giuliani, F.; Gricia, M.; Lucentini, M.; Magliozzi, M. L.; Majewski, S.; Marano, G.; Musico, P.; Musumeci, M.; Santavenere, F.; Torrioli, S.; Tsui, B. M. W.; Vitelli, L.; Wang, Y.

    2010-05-01

    Cardiovascular diseases are the most common cause of death in western countries. Understanding the rupture of vulnerable atherosclerotic plaques and monitoring the effect of innovative therapies of heart failure is of fundamental importance. A flexible, high resolution, high sensitivity detector system for molecular imaging with radionuclides on small animal models has been designed for this aim. A prototype has been built using tungsten pinhole and LaBr3(Ce) scintillator coupled to Hamamatsu Flat Panel PMTs. Compact individual-channel readout has been designed, built and tested. Measurements with phantoms as well as pilot studies on mice have been performed, the results show that the myocardial perfusion in mice can be determined with sufficient precision. The detector will be improved replacing the Hamamatsu Flat Panel with Silicon Photomultipliers (SiPMs) to allow integration of the system with MRI scanners. Application of LaBr3(Ce) scintillator coupled to photosensor with high photon detection efficiency and excellent energy resolution will allow dual-label imaging to monitor simultaneously the cardiac perfusion and the molecular targets under investigation during the heart therapy.

  15. Modeling of high energy laser ignition of energetic materials

    Lee, Kyung-cheol; Kim, Ki-hong; Yoh, Jack J.

    2008-01-01

    We present a model for simulating high energy laser heating and ignition of confined energetic materials. The model considers the effect of irradiating a steel plate with long laser pulses and continuous lasers of several kilowatts and the thermal response of well-characterized high explosives for ignition. Since there is enough time for the thermal wave to propagate into the target and to create a region of hot spot in the high explosives, electron thermal diffusion of ultrashort (femto- and picosecond) lasing is ignored; instead, heat diffusion of absorbed laser energy in the solid target is modeled with thermal decomposition kinetic models of high explosives. Numerically simulated pulsed-laser heating of solid target and thermal explosion of cyclotrimethylenetrinitramine, triaminotrinitrobenzene, and octahydrotetranitrotetrazine are compared to experimental results. The experimental and numerical results are in good agreement

  16. Just Working with the Cellular Machine: A High School Game for Teaching Molecular Biology

    Cardoso, Fernanda Serpa; Dumpel, Renata; Gomes da Silva, Luisa B.; Rodrigues, Carlos R.; Santos, Dilvani O.; Cabral, Lucio Mendes; Castro, Helena C.

    2008-01-01

    Molecular biology is a difficult comprehension subject due to its high complexity, thus requiring new teaching approaches. Herein, we developed an interdisciplinary board game involving the human immune system response against a bacterial infection for teaching molecular biology at high school. Initially, we created a database with several…

  17. Laser-induced blurring of molecular structure information in high harmonic spectroscopy

    Risoud, Francois; Leveque, Camille; Labeye, Marie

    2017-01-01

    High harmonic spectroscopy gives access to molecular structure with Angstrom resolution. Such information is encoded in the destructive interferences occurring between the harmonic emissions from the different parts of the molecule. By solving the time-dependent Schrodinger equation, either....... These findings have important consequences for molecular imaging and orbital tomography using high harmonic spectroscopy....

  18. Scanning and Transmission Electron Microscopy of High Temperature Materials

    1994-01-01

    Software and hardware updates to further extend the capability of the electron microscope were carried out. A range of materials such as intermetallics, metal-matrix composites, ceramic-matrix composites, ceramics and intermetallic compounds, based on refractory elements were examined under this research. Crystal structure, size, shape and volume fraction distribution of various phases which constitute the microstructures were examined. Deformed materials were studied to understand the effect of interfacial microstructure on the deformation and fracture behavior of these materials. Specimens tested for a range of mechanical property requirements, such as stress rupture, creep, low cycle fatigue, high cycle fatigue, thermomechanical fatigue, etc. were examined. Microstructural and microchemical stability of these materials exposed to simulated operating environments were investigated. The EOIM Shuttle post-flight samples were also examined to understand the influence of low gravity processing on microstructure. In addition, fractographic analyses of Nb-Zr-W, titanium aluminide, molybdenum silicide and silicon carbide samples were carried out. Extensive characterization of sapphire fibers in the fiber-reinforced composites made by powder cloth processing was made. Finally, pressure infiltration casting of metal-matrix composites was carried out.

  19. High temperature metallic materials for gas-cooled reactors

    1989-06-01

    The Specialists' Meeting was organized in conjunction with an earlier meeting on this topic held in Vienna, Austria, 1981, which provided for a comprehensive review of the status of materials development and testing at that time and for a description of test facilities. This meeting provided an opportunity (1) to review and discuss the progress made since 1981 in the development, testing and qualification of high temperature metallic materials, (2) to critically assess results achieved, and (3) to give directions for future research and development programmes. In particular, the meeting provided a form for a close interaction between component designers and materials specialists. The meeting was attended by 48 participants from France, People's Republic of China, Federal Republic of Germany, Japan, Poland, Switzerland, United Kingdom, USSR and USA presenting 22 papers. The technical part of the meeting was subdivided into four technical sessions: Components Design and Testing - Implications for Materials (4 papers); Microstructure and Environmental Compatibility (4 papers); Mechanical Properties (9 papers); New Alloys and Developments (6 papers). At the end of the meeting a round table discussion was organized in order to summarize the meeting and to make recommendations for future activities. This volume contains all papers presented at the meeting. A separate abstract was prepared for each of these papers. Refs, figs and tabs

  20. Ballistic behavior of ultra-high molecular weight polyethylene composite: effect of gamma radiation

    Alves, Andreia L. dos Santos; Nascimento, Lucio F.C.; Suarez, Joao C. Miguez; lucio2002bol.com.br

    2003-01-01

    Since World War II, textile composites have been used as ballistic armor. Ultra-high molecular weight polyethylene (UHMWPE) fibers are used in the production of armor materials. As they have been developed and commercialized only recently, there is not enough information about the effect of environmental agents in the ballistic performance of UHMWPE composites. In the present work, was evaluated the ballistic behavior of composite plates manufactured with UHMWPE fibers after exposure to gamma radiation. The ballistic tests results were related to the macromolecular alterations induced by the radiation through mechanical (hardness, impact and flexure) and physicochemical (Ftir/Mir. DSC and TGA) testing. It was observed that irradiation induces changes in the UHMWPE, degrading the ballistic performance of the composite. These results are presented and discussed. (author)

  1. Improvement of performance of ultra-high performance concrete based composite material added with nano materials

    Pang Jinchang

    2016-03-01

    Full Text Available Ultra-high performance concrete (UHPC, a kind of composite material characterized by ultra high strength, high toughness and high durability. It has a wide application prospect in engineering practice. But there are some defects in concrete. How to improve strength and toughness of UHPC remains to be the target of researchers. To obtain UHPC with better performance, this study introduced nano-SiO2 and nano-CaCO3 into UHPC. Moreover, hydration heat analysis, X-Ray Diffraction (XRD, mercury intrusion porosimetry (MIP and nanoindentation tests were used to explore hydration process and microstructure. Double-doped nanomaterials can further enhance various mechanical performances of materials. Nano-SiO2 can promote early progress of cement hydration due to its high reaction activity and C-S-H gel generates when it reacts with cement hydration product Ca(OH2. Nano-CaCO3 mainly plays the role of crystal nucleus effect and filling effect. Under the combined action of the two, the composite structure is denser, which provides a way to improve the performance of UHPC in practical engineering.

  2. Instructional Materials Physics High School with Multi Representation Approach

    Yuvita Widi Astuti

    2014-06-01

    Full Text Available Bahan Ajar Fisika SMA dengan Pendekatan Multi Representasi Abstract: One effort to improve understanding of concepts and problem-solving skills in learning physics is to provide instructional materials in accordance with the characteristics of the students and help students learn. The purpose of this study are: (1 developing a high school physics teaching materials especially materials Rotation Dynamics and Equilibrium Rigid objects using multiple representations approach to improve the understanding of physics concepts, (2 test the effectiveness of instructional materials development results. This research method is the development of research using Dick & Carey model tailored to the needs of research. The research instrument used in the form of feasibility questionnaire. The type of data that is obtained is quantitative data and qualitative data. Experimental results show that the result of the development of teaching materials can be categorized as very feasible. Results of field trials showed that: (1 most of the students in the experimental class above KKM obtain test results, (2 the results of the experimental class postes greater than the control class, so that teaching materials said to be effective, but not significant to improve the understanding of physics concepts. Key Words: teaching materials, multi-representation, the rotational dynamics Abstrak: Salah satu upaya untuk meningkatkan pemahaman konsep dan kemampuan memecahkan masalah dalam pembelajaran fisika adalah dengan menyediakan bahan ajar yang sesuai dengan karakteristik siswa dan memudahkan siswa dalam belajar. Tujuan dari penelitian ini adalah: (1 mengembangkan bahan ajar fisika SMA khususnya materi Dinamika Rotasi dan Kesetimbangan Benda Tegar menggunakan pendekatan multi representasi untuk meningkatkan pemahaman konsep fisika, (2 menguji efektifitas bahan ajar hasil pengembangan. Metode penelitian ini adalah penelitian pengembangan menggunakan model Dick & Carey yang

  3. Durability of concrete materials in high-magnesium brine

    Wakeley, L.D.; Poole, T.S.; Burkes, J.P.

    1994-03-01

    Cement pastes and mortars representing 11 combinations of candidate concrete materials were cast in the laboratory and monitored for susceptibility to chemical deterioration in high-magnesium brine. Mixtures were selected to include materials included in the current leading candidate concrete for seals at the Waste Isolation Pilot Plant (WIPP). Some materials were included in the experimental matrix to answer questions that had arisen during study of the concrete used for construction of the liner of the WIPP waste-handling shaft. Mixture combinations compared Class C and Class F fly ashes, presence or absence of an expansive component, and presence or absence of salt as a mixture component. Experimental conditions exposed the pastes and mortars to extreme conditions, those being very high levels of Mg ion and an effectively unlimited supply of brine. All pastes and mortars showed deterioration with brine exposure. In general, mortars deteriorated more extensively than the corresponding pastes. Two-inch cube specimens of mortar were not uniformly deteriorated, but showed obvious zoning even after a year in the brine, with a relatively unreacted zone remaining at the center of each cube. Loss of calcium from the calcium hydroxide of paste/aggregate interfaces caused measurable strength loss in the reacted zone comprising the outer portion of every mortar specimen. The current candidate mass concrete for WIPP seals includes salt as an initial component, and has a relatively closed initial microstructure. Both of these features contribute to its suitability for use in large placements within the Salado Formation

  4. High temperature viscoplastic ratchetting: Material response or modeling artifact

    Freed, A.D.

    1991-01-01

    Ratchetting, the net accumulation of strain over a loading cycle, is a deformation mechanism that leads to distortions in shape, often resulting in a loss of function that culminates in structural failure. Viscoplastic ratchetting is prevalent at high homologous temperatures where viscous characteristics are prominent in material response. This deformation mechanism is accentuated by the presence of a mean stress; a consequence of interaction between thermal gradients and structural constraints. Favorable conditions for viscoplastic ratchetting exist in the Stirling engines being developed by the National Aeronautics and Space Administration (NASA) and the Department of Energy (DOE) for space and terrestrial power applications. To assess the potential for ratchetting and its effect on durability of high temperature structures requires a viscoplastic analysis of the design. But ratchetting is a very difficult phenomenon to accurately model. One must therefore ask whether the results from such an analysis are indicative of actual material behavior, or if they are artifacts of the theory being used in the analysis. There are several subtle aspects in a viscoplastic model that must be dealt with in order to accurately model ratchetting behavior, and therefore obtain meaningful predictions from it. In this paper, some of these subtlties and the necessary ratchet experiments needed to obtain an accurate viscoplastic representation of a material are discussed

  5. High efficiency semimetal/semiconductor nanocomposite thermoelectric materials

    Zide, J. M. O.; Bahk, J.-H.; Zeng, G.; Bowers, J. E.; Singh, R.; Zebarjadi, M.; Bian, Z. X.; Shakouri, A.; Lu, H.; Gossard, A. C.; Feser, J. P.; Xu, D.; Singer, S. L.; Majumdar, A.

    2010-01-01

    Rare-earth impurities in III-V semiconductors are known to self-assemble into semimetallic nanoparticles which have been shown to reduce lattice thermal conductivity without harming electronic properties. Here, we show that adjusting the band alignment between ErAs and In 0.53 Ga 0.47-X Al X As allows energy-dependent scattering of carriers that can be used to increase thermoelectric power factor. Films of various Al concentrations were grown by molecular beam epitaxy, and thermoelectric properties were characterized. We observe concurrent increases in electrical conductivity and Seebeck coefficient with increasing temperatures, demonstrating energy-dependent scattering. We report the first simultaneous power factor enhancement and thermal conductivity reduction in a nanoparticle-based system, resulting in a high figure of merit, ZT=1.33 at 800 K.

  6. Molecular Design of Soluble Biopolyimide with High Rigidity

    Sumant Dwivedi

    2018-03-01

    Full Text Available New soluble biopolyimides were prepared from a diamine derived from an exotic amino acid (4-aminocinnamic acid with several kinds of tetracarboxylic dianhydride. The biopolyimide molecular structural flexibility was tailored by modifying the tetracarboxylic dianhydride moiety. The obtained polyimides were soluble in various solvents such as N-methyl-2-pyrrolidone, N,N-dimethylacetamide, N,N-dimethylformamide, dimethyl sulfoxide, and even tetrahydrofuran. It was observed that the biopolyimide solubility was greatly dependent upon the structural flexibility (torsion energy. Flexible structure facilitated greater solubility. The synthesized biopolyimides were largely amorphous and had number-average molecular weight (Mn in the range (5–8 × 105. The glass transition temperatures (Tg of the polymers ranged from 259–294 °C. These polymers exhibited good thermal stability without significant weight loss up to 410 °C. The temperatures at 10% weight loss (Td10 for synthesized biopolyimide ranged from 375–397 °C.

  7. Ni-O4 species anchored on N-doped graphene-based materials as molecular entities and electrocatalytic performances for oxygen reduction reaction

    Jang, Dawoon; Lee, Seungjun; Shin, Yunseok; Ohn, Saerom; Park, Sunghee; Lim, Donggyu; Park, Gilsoo; Park, Sungjin

    2017-12-01

    The generation of molecular active species on the surface of nano-materials has become promising routes to produce efficient electrocatalysts. Development of cost-effective catalysts with high performances for oxygen reduction reaction (ORR) is an important challenge for fuel cell and metal-air battery applications. In this work, we report a novel hybrid produced by room-temperature solution processes using Ni-based organometallic molecules and N-doped graphene-based materials. Chemical and structural characterizations reveal that Ni-containing species are well-dispersed on the surface of graphene network as molecular entity. The hybrid shows excellent electrocatalytic performances for ORR in basic medium with an onset potential of 0.87 V (vs. RHE), superior durability and good methanol tolerance.

  8. High-resolution molecular line observations of active galaxies

    García-Burillo, S.; Combes, F.; Usero, A.; Graciá-Carpio, J.

    2008-10-01

    The study of the content, distribution and kinematics of interstellar gas is a key to understand the origin and maintenance of both starburst and nuclear (AGN) activity in galaxies. The processes involved in AGN fueling encompass a wide range of scales, both spatial and temporal, which have to be studied. Probing the gas flow from the outer disk down to the central engine of an AGN host, requires the use of specific tracers of the interstellar medium adapted to follow the change of phase of the gas as a function of radius. Current mm-interferometers can provide a sharp view of the distribution and kinematics of molecular gas in the circumnuclear disks of galaxies through extensive CO line mapping. As such, CO maps are an essential tool to study AGN feeding mechanisms in the local universe. This is the scientific driver of the NUclei of GAlaxies (NUGA) survey, whose latest results are here reviewed. On the other hand, the use of specific molecular tracers of the dense gas phase can probe the feedback influence of activity on the chemistry and energy balance/redistribution in the interstellar medium of nearby galaxies. Millimeter interferometers are able to unveil the strong chemical differentiation present in the molecular gas disks of nearby starbursts and AGNs. Nearby active galaxies can be used as local templates to address the study of more distant galaxies where both star formation and AGN activity are deeply embedded.

  9. High Performance Shape Memory Polyurethane Synthesized with High Molecular Weight Polyol as the Soft Segment

    Manzoor Ahmad

    2012-05-01

    Full Text Available Shape memory polyurethanes (SMPUs are typically synthesized using polyols of low molecular weight (MW~2,000 g/mol as it is believed that the high density of cross-links in these low molecular weight polyols are essential for high mechanical strength and good shape memory effect. In this study, polyethylene glycol (PEG-6000 with MW ~6000 g/mol as the soft segment and diisocyanate as the hard segment were used to synthesize SMPUs, and the results were compared with the SMPUs with polycaprolactone PCL-2000. The study revealed that although the PEG-6000-based SMPUs have lower maximum elongations at break (425% and recovery stresses than those of PCL-based SMPUs, they have much better recovery ratios (up to 98% and shape fixity (up to 95%, hence better shape memory effect. Furthermore, PEG-based SMPUs showed a much shorter actuation time of < 10 s for up to 90% shape recovery compared to typical actuation times of tens of seconds to a few minutes for common SMPUs, demonstrated their great potential for applications in microsystems and other engineering components.

  10. STATUS REPORT ON DEVELOPMENT OF A HIGH-SPEED HIGH-INTENSITY MOLECULAR BEAM

    Knuth, Eldon L.

    1963-07-15

    Status of a high-speed high-intensity molecular beam under development is described. Bases for designs of the several components are presented. Using an arc-heated source and a hypersonic jet, molecular energies exceeding 1 ev and beam intensities of the order of 10/sup 16/ molecules/ cm/sup 2/ sec are anticipated. A two-disk beam chopper and speed selector provides a means for analyzing the speed distribution in the generated beam, for chopping the beam into bursts of nearly monoenergetic molecules suitable for scattering studies using the time-of-flight technique, and for modulating the beam in order to facilitate detection. A through-flow ionization detector possesses the versatility required for scattering studies using the time-of-flight technique. A sorption pump and a turbo pump serve as central components of alternative pumping systems for the collimating chamber. Using the arc-heated source, the converging nozzle, the conduction-radiation-cooled skimmer, the turbo pump (turning at 3400 rpm), the chopperselector (acting only as a chopper), and the detector, an arc-heated beam is generated and detected. (auth)

  11. High performance p-type half-Heusler thermoelectric materials

    Yu, Junjie; Xia, Kaiyang; Zhao, Xinbing; Zhu, Tiejun

    2018-03-01

    Half-Heusler compounds, which possess robust mechanical strength, good high temperature thermal stability and multifaceted physical properties, have been verified as a class of promising thermoelectric materials. During the last two decades, great progress has been made in half-Heusler thermoelectrics. In this review, we summarize some representative work of p-type half-Heusler materials, the thermoelectric performance of which has been remarkably enhanced in recent years. We introduce the features of the crystal and electronic structures of half-Heusler compounds, and successful strategies for optimizing electrical and thermal transport in the p-type RFeSb (R  =  V, Nb, Ta) and MCoSb (M  =  Ti, Zr, Hf) based systems, including band engineering, the formation of solid solutions and hierarchical phonon scattering. The outlook for future research directions of half-Heusler thermoelectrics is also presented.

  12. A high performance scientific cloud computing environment for materials simulations

    Jorissen, K.; Vila, F. D.; Rehr, J. J.

    2012-09-01

    We describe the development of a scientific cloud computing (SCC) platform that offers high performance computation capability. The platform consists of a scientific virtual machine prototype containing a UNIX operating system and several materials science codes, together with essential interface tools (an SCC toolset) that offers functionality comparable to local compute clusters. In particular, our SCC toolset provides automatic creation of virtual clusters for parallel computing, including tools for execution and monitoring performance, as well as efficient I/O utilities that enable seamless connections to and from the cloud. Our SCC platform is optimized for the Amazon Elastic Compute Cloud (EC2). We present benchmarks for prototypical scientific applications and demonstrate performance comparable to local compute clusters. To facilitate code execution and provide user-friendly access, we have also integrated cloud computing capability in a JAVA-based GUI. Our SCC platform may be an alternative to traditional HPC resources for materials science or quantum chemistry applications.

  13. Superconductivity in hydrogen-rich materials at high pressures

    Drozdov, Alexander

    2016-07-01

    A room temperature superconductor is probably one of the most desired systems in solid state physics. The highest critical temperature (T{sub c}) that has been achieved so far is in the copper oxide system: 133 kelvin (K) at ambient pressure ([82]Schilling et al. 1993) and 160 K under pressure ([42]Gao et al. 1994). The nature of superconductivity in the cuprates and in the recently discovered iron-based superconductor family (T{sub c}=57 K) is still not fully understood. In contrast, there is a class of superconductors which is well-described by the Bardeen, Cooper, Schrieffer (BCS) theory - conventional superconductors. Great efforts were spent in searching for high-temperature (T{sub c} > 77 K) conventional superconductor but only T{sub c} = 39 K has been reached in MgB2 ([68]Nagamatsu et al. 2001). BCS theory puts no bounds for T{sub c} as follows from Eliashberg's formulation of BCS theory. T{sub c} can be high, if there is a favorable combination of high-frequency phonons, strong electron-phonon coupling, and a high density of states. It does not predict however in which materials all three parameters are large. At least it gives a clear indication that materials with light elements are favorable as light elements provide high frequencies in the phonon spectrum. The lightest element is hydrogen, and Ashcroft made a first prediction that metallic hydrogen will be a high-temperature superconductor ([6]Ashcroft 1968). As pressure of hydrogen metallization was too high (about 400-500 GPa) for experimental techniques then he proposed that compounds dominated by hydrogen (hydrides) also might be good high temperature superconductors ([6]Ashcroft 1968; [7]Ashcroft 2004). A lot of the followed calculations supported this idea. T{sub c} in the range of 50-235 kelvin was predicted for many hydrides. Unfortunately, only a moderate T{sub c} of 17 kelvin has been observed experimentally ([27]Eremets et al. 2008) so far. A goal of the present work is to find a

  14. Molecular dynamics simulations of interactions between energetic dust and plasma-facing materials

    Niu, Guo-jian; Li, Xiao-chun; Xu, Qian; Yang, Zhong-shi; Luo, Guang-nan

    2015-01-01

    The interactions between dust and plasma-facing material (PFM) relate to the lifetime of PFM and impurity production. Series results have been obtained theoretically and experimentally but more detailed studies are needed. In present research, we investigate the evolution of kinetic, potential and total energy of plasma-facing material (PFM) in order to understand the dust/PFM interaction process. Three typical impacting energy are selected, i.e., 1, 10 and 100 keV/dust for low-, high- and hyper-energy impacting cases. For low impacting energy, dust particles stick on PFM surface without damaging it. Two typical time points exist and the temperature of PFM grows all the time but PFM structure experience a modifying process. Under high energy case, three typical points appear. The temperature curve fluctuates in the whole interaction process which indicates there are dust/PFM and kinetic/potential energy exchanges. In the hyper-energy case in present simulation, the violence dust/PFM interactions cause sputtering and crater investigating on energy evolution curves. We further propose the statistics of energy distribution. Results show that about half of impacting energy consumes on heating plasma-facing material meanwhile the other half on PFM structure deformation. Only a small proportion becomes kinetic energy of interstitial or sputtering atoms.

  15. Molecular dynamics simulations of interactions between energetic dust and plasma-facing materials

    Niu, Guo-jian, E-mail: niugj@ipp.ac.cn [Institute of Plasma Physics Chinese Academy of Sciences, Hefei (China); Li, Xiao-chun; Xu, Qian; Yang, Zhong-shi [Hefei Center Physical Science and Technology, Hefei (China); Luo, Guang-nan [Institute of Plasma Physics Chinese Academy of Sciences, Hefei (China); Hefei Center Physical Science and Technology, Hefei (China); Hefei Science Center of CAS, Hefei (China)

    2015-11-15

    The interactions between dust and plasma-facing material (PFM) relate to the lifetime of PFM and impurity production. Series results have been obtained theoretically and experimentally but more detailed studies are needed. In present research, we investigate the evolution of kinetic, potential and total energy of plasma-facing material (PFM) in order to understand the dust/PFM interaction process. Three typical impacting energy are selected, i.e., 1, 10 and 100 keV/dust for low-, high- and hyper-energy impacting cases. For low impacting energy, dust particles stick on PFM surface without damaging it. Two typical time points exist and the temperature of PFM grows all the time but PFM structure experience a modifying process. Under high energy case, three typical points appear. The temperature curve fluctuates in the whole interaction process which indicates there are dust/PFM and kinetic/potential energy exchanges. In the hyper-energy case in present simulation, the violence dust/PFM interactions cause sputtering and crater investigating on energy evolution curves. We further propose the statistics of energy distribution. Results show that about half of impacting energy consumes on heating plasma-facing material meanwhile the other half on PFM structure deformation. Only a small proportion becomes kinetic energy of interstitial or sputtering atoms.

  16. Stepwise transformation of the molecular building blocks in a porphyrin-encapsulating metal-organic material

    Zhang, ZhenJie

    2013-04-24

    When immersed in solutions containing Cu(II) cations, the microporous metal-organic material P11 ([Cd4(BPT)4]·[Cd(C 44H36N8)(S)]·[S], BPT = biphenyl-3,4′,5-tricarboxylate) undergoes a transformation of its [Cd 2(COO)6]2- molecular building blocks (MBBs) into novel tetranuclear [Cu4X2(COO)6(S) 2] MBBs to form P11-Cu. The transformation occurs in single-crystal to single-crystal fashion, and its stepwise mechanism was studied by varying the Cd2+/Cu2+ ratio of the solution in which crystals of P11 were immersed. P11-16/1 (Cd in framework retained, Cd in encapsulated porphyrins exchanged) and other intermediate phases were thereby isolated and structurally characterized. P11-16/1 and P11-Cu retain the microporosity of P11, and the relatively larger MBBs in P11-Cu permit a 20% unit cell expansion and afford a higher surface area and a larger pore size. © 2013 American Chemical Society.

  17. MyLabStocks: a web-application to manage molecular biology materials.

    Chuffart, Florent; Yvert, Gaël

    2014-05-01

    Laboratory stocks are the hardware of research. They must be stored and managed with mimimum loss of material and information. Plasmids, oligonucleotides and strains are regularly exchanged between collaborators within and between laboratories. Managing and sharing information about every item is crucial for retrieval of reagents, for planning experiments and for reproducing past experimental results. We have developed a web-based application to manage stocks commonly used in a molecular biology laboratory. Its functionalities include user-defined privileges, visualization of plasmid maps directly from their sequence and the capacity to search items from fields of annotation or directly from a query sequence using BLAST. It is designed to handle records of plasmids, oligonucleotides, yeast strains, antibodies, pipettes and notebooks. Based on PHP/MySQL, it can easily be extended to handle other types of stocks and it can be installed on any server architecture. MyLabStocks is freely available from: https://forge.cbp.ens-lyon.fr/redmine/projects/mylabstocks under an open source licence. © 2014 Laboratoire de Biologie Moleculaire de la Cellule CNRS. Yeast published by John Wiley & Sons, Ltd.

  18. Synthesis of Fe–Li–Cr Multinuclear Complexes as Molecular Magnet Materials

    Iis Siti Jahro

    2008-03-01

    Full Text Available Multinuclear complexes have received considerable interest as molecular magnet materials. Up to now, several complex compounds based on bidentate ligand 2,2’ bipyridine have been synthesized. In this research, the Fe-Li-Cr multinuclear complexes with derivative 2’2- bipyridine ligands: 2-(2’-pyridylquinoline(pq, 2,2’-Pyridil(pdl have been synthesized. The oxalate (ox ligand has also been used as a bridging ligand in these multinuclear complexes. The chemical formula of Li[FeCr(ox2(pq(BF42(H2O2] and [Fe(pdln][LiCr(ox3] complexes have been verified using metal and C, H, N elemental analysis data. The IR spectra in 350 – 4000 cm-1 range exhibit characteristic absorptions, which support the proposed structure of complex. The plausible structure of the compounds has been drawn based on complex formation mechanism. The magnetic susceptibility at room temperature of the pq-complex is about 5.7 BM and of the pdl- complexes are 4.8 and 5.5 BM. These indicated that both spin states of iron(II exist in the multinuclear complexes.

  19. Elongational viscometry and bubble inflation experiments of two HDPE materials with different molecular structures

    Rasmussen, Henrik Koblitz; Eggen, Svein; Malmberg, Anneli

    2002-01-01

    The most common materials used for manufacturing of bottles and containers for household and industrial packaging has been single reactor Chromium-catalyst HDPE materials. These materials etc.......The most common materials used for manufacturing of bottles and containers for household and industrial packaging has been single reactor Chromium-catalyst HDPE materials. These materials etc....

  20. Inherent N,O-containing carbon frameworks as electrode materials for high-performance supercapacitors.

    Hu, Fangyuan; Wang, Jinyan; Hu, Shui; Li, Linfei; Wang, Gang; Qiu, Jieshan; Jian, Xigao

    2016-09-15

    N,O-Containing micropore-dominated materials have been developed successfully via temperature-dependent cross-linking of 4,4'-(dioxo-diphenyl-2,3,6,7-tetraazaanthracenediyl)dibenzonitrile (DPDN) monomers. By employing a molecular engineering strategy, we have designed and synthesized a series of porous heteroatom-containing carbon frameworks (PHCFs), in which nitrogen and oxygen heteroatoms are distributed homogeneously throughout the whole framework at the atomic level, which can ensure the stability of its electrical properties. The as-made PHCFs@550 exhibits a high specific capacitance of 378 F g -1 , with an excellent long cycling life, including excellent cycling stability (capacitance retention of ca. 120% over 20 000 cycles). Moreover, the successful preparation of PHCFs provides new insights for the fabrication of nitrogen and oxygen-containing electrode materials from readily available components via a facile route.

  1. Sticking efficiency of nanoparticles in high-velocity collisions with various target materials

    Reissaus, Philipp; Waldemarsson, Tomas; Blum, Juergen; Clement, Dominik; Llamas, Isabel; Mutschke, Harald; Giovane, Frank

    2006-01-01

    In order to find reliable collector surfaces for the Mesospheric Aerosol - Genesis, Interaction and Composition (MAGIC) sounding rocket experiment, intended to collect atmospheric nanoparticles, the sticking efficiency of nanoparticles was measured on several targets of different materials. The nanoparticles were generated by a molecular beam apparatus in Jena, Germany, by laser ablation (Al 2 O 3 particles, diameter 5-50 nm) and by laser pyrolysis (carbon particles, diameter 10-20 nm). In a vacuum environment (>10 -5 mbar) the particles condensed from the gas phase, formed a particle beam, and were accelerated to ∼∼1 km/s. The sticking efficiency on the target materials carbon, gold and grease was measured by a microbalance. Results demonstrate moderate to high sticking probabilities. Thus, the capture and retrieval of atmospheric nanoparticles was found to be quantitatively feasible

  2. Chromium(II) Metal–Organic Polyhedra as Highly Porous Materials

    Park, Jinhee; Perry, Zachary; Chen, Ying-Pin; Bae, Jaeyeon; Zhou, Hong-Cai (DGIST); (TAM)

    2017-08-10

    Herein we report for the first time the synthesis of Cr(II)-based metal–organic polyhedra (MOPs) and the characterization of their porosities. Unlike the isostructural Cu(II)- or Mo(II)-based MOPs, Cr(II)-based MOPs show unusually high gas uptakes and surface areas. The combination of comparatively robust dichromium paddlewheel units (Cr2 units), cage symmetries, and packing motifs enable these materials to achieve Brunauer–Emmett–Teller surface areas of up to 1000 m2/g. Reducing the aggregation of the Cr(II)-based MOPs upon activation makes their pores more accessible than their Cu(II) or Mo(II) counterparts. Further comparisons of surface areas on a molar (m2/mol cage) rather than gravimetric (m2/g) basis is proposed as a rational method of comparing members of a family of related molecular materials.

  3. A Splash to Nano-Sized Inorganic Energy-Materials by the Low-Temperature Molecular Precursor Approach.

    Driess, Matthias; Panda, Chakadola; Menezes, Prashanth Wilfried

    2018-05-07

    The low-temperature synthesis of inorganic materials and their interfaces at the atomic and molecular level provides numerous opportunities for the design and improvement of inorganic materials in heterogeneous catalysis for sustainable chemical energy conversion or other energy-saving areas. Using suitable molecular precursors for functional inorganic nanomaterial synthesis allows for facile control over uniform particle size distribution, stoichiometry, and leads to desired chemical and physical properties. This minireview outlines some advantages of the molecular precursor approach in light of selected recent developments of molecule-to-nanomaterials synthesis for renewable energy applications, relevant for the oxygen evolution reaction (OER), hydrogen evolution reaction (HER) and overall water-splitting. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  4. Edge-riched graphene nanoribbon for high capacity electrode materials

    Ping, Yunjie; Zhang, Yupeng; Gong, Youning; Cao, Bing; Fu, Qiang; Pan, Chunxu

    2017-01-01

    Highlights: •The graphene nanoribbon has been successfully synthesized by longitudinal unzipping of carbon nanotubes with oxidants KMnO 4 . •Compared with graphene oxide and carbon nanotubes, graphene nanoribbon shows the largest capacitance up to ∼202F/g at a scan rate of 5 mV/s. •The importance of the location of functional groups and the importance of the edge structure. •The pseudo-capacitance material should have high electron transfer and rapid ion diffusion. -- Abstract: Carbon materials have attracted great attention for their diversified applications in supercapacitors, and different structures of carbon have been reported to exhibit dissimilar electrochemical properties. In the past, activated carbons, carbon nanotubes (CNTs), carbon nanofibers and graphene have been shown to have excellent electrochemical performances, but it still remains a problem on how to improve the capacitance of carbon-based materials effectively from the viewpoint of their giant commercial potential. Noticing that connecting chemical groups to carbon can provide large pseudo-capacitance, we hereby demonstrated that the position of the chemical groups also plays an important role in the pseudo-capacitance. In our work, we synthesized graphene nanoribbon (GNR), graphene oxide (GO) and functional MWCNTs and showed that GNR has larger capacitance (calculated to be 202 F/g at a scan rate of 5 mV/s) and energy density compared to CNTs and GO when using as electrode materials. Furthermore, the supercapacitor device based on as-synthesized GNR exhibits excellent cycle stability and rate capability which evident is potential in high performance supercapacitor. Revealing the source of the capacitance, we found that though GNR has less oxygen-containing groups, it has larger pseudo-capacitance than GO and CNTs due to the remarkable edge-riched structure with high activity in electrochemical reactions. This finding highlights the importance of edge structure in carbon-based pseudo

  5. Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials

    Krishna, R.; van Baten, J.M.

    2012-01-01

    The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based

  6. Feasibility of high-resolution continuum source molecular absorption spectrometry in flame and furnace for sulphur determination in petroleum products

    Kowalewska, Zofia

    2011-07-01

    For the first time, high-resolution molecular absorption spectrometry with a high-intensity xenon lamp as radiation source has been applied for the determination of sulphur in crude oil and petroleum products. The samples were analysed as xylene solutions using vaporisation in acetylene-air flame or in an electrothermally heated graphite furnace. The sensitive rotational lines of the CS molecule, belonging to the ∆ν = 0 vibrational sequence within the electronic transition X 1∑ + → A 1П, were applied. For graphite furnace molecular absorption spectrometry, the Pd + Mg organic modifier was selected. Strong interactions with Pd atoms enable easier decomposition of sulphur-containing compounds, likely through the temporal formation of Pd xS y molecules. At the 258.056 nm line, with the wavelength range covering central pixel ± 5 pixels and with application of interactive background correction, the detection limit was 14 ng in graphite furnace molecular absorption spectrometry and 18 mg kg -1 in flame molecular absorption spectrometry. Meanwhile, application of 2-points background correction found a characteristic mass of 12 ng in graphite furnace molecular absorption spectrometry and a characteristic concentration of 104 mg kg -1 in flame molecular absorption spectrometry. The range of application of the proposed methods turned out to be significantly limited by the properties of the sulphur compounds of interest. In the case of volatile sulphur compounds, which can be present in light petroleum products, severe difficulties were encountered. On the contrary, heavy oils and residues from distillation as well as crude oil could be analysed using both flame and graphite furnace vaporisation. The good accuracy of the proposed methods for these samples was confirmed by their mutual consistency and the results from analysis of reference samples (certified reference materials and home reference materials with sulphur content determined by X-ray fluorescence

  7. Feasibility of high-resolution continuum source molecular absorption spectrometry in flame and furnace for sulphur determination in petroleum products

    Kowalewska, Zofia, E-mail: zofia.kowalewska@obr.pl

    2011-07-15

    For the first time, high-resolution molecular absorption spectrometry with a high-intensity xenon lamp as radiation source has been applied for the determination of sulphur in crude oil and petroleum products. The samples were analysed as xylene solutions using vaporisation in acetylene-air flame or in an electrothermally heated graphite furnace. The sensitive rotational lines of the CS molecule, belonging to the {Delta}{nu} = 0 vibrational sequence within the electronic transition X{sup 1}{Sigma}{sup +} {yields} A{sup 1}{Pi}, were applied. For graphite furnace molecular absorption spectrometry, the Pd + Mg organic modifier was selected. Strong interactions with Pd atoms enable easier decomposition of sulphur-containing compounds, likely through the temporal formation of Pd{sub x}S{sub y} molecules. At the 258.056 nm line, with the wavelength range covering central pixel {+-} 5 pixels and with application of interactive background correction, the detection limit was 14 ng in graphite furnace molecular absorption spectrometry and 18 mg kg{sup -1} in flame molecular absorption spectrometry. Meanwhile, application of 2-points background correction found a characteristic mass of 12 ng in graphite furnace molecular absorption spectrometry and a characteristic concentration of 104 mg kg{sup -1} in flame molecular absorption spectrometry. The range of application of the proposed methods turned out to be significantly limited by the properties of the sulphur compounds of interest. In the case of volatile sulphur compounds, which can be present in light petroleum products, severe difficulties were encountered. On the contrary, heavy oils and residues from distillation as well as crude oil could be analysed using both flame and graphite furnace vaporisation. The good accuracy of the proposed methods for these samples was confirmed by their mutual consistency and the results from analysis of reference samples (certified reference materials and home reference materials with

  8. Characterization of sapphire: For its material properties at high temperatures

    Bal, Harman Singh

    There are numerous needs for sensing, one of which is in pressure sensing for high temperature application such as combustion related process and embedded in aircraft wings for reusable space vehicles. Currently, silicon based MEMS technology is used for pressure sensing. However, due to material properties the sensors have a limited range of approximately 600 °C which is capable of being pushed towards 1000 °C with active cooling. This can introduce reliability issues when you add more parts and high flow rates to remove large amounts of heat. To overcome this challenge, sapphire is investigated for optical based pressure transducers at temperatures approaching 1400 °C. Due to its hardness and chemical inertness, traditional cutting and etching methods used in MEMS technology are not applicable. A method that is being investigated as a possible alternative is laser machining using a picosecond laser. In this research, we study the material property changes that occur from laser machining and quantify the changes with the experimental results obtained by testing sapphire at high-temperature with a standard 4-point bending set-up.

  9. Materials and Designs for High-Efficacy LED Light Engines

    Ibbetson, James [Cree, Inc., Durham, NC (United States); Gresback, Ryan [Cree, Inc., Durham, NC (United States)

    2017-09-28

    Cree, Inc. conducted a narrow-band downconverter (NBD) materials development and implementation program which will lead to warm-white LED light engines with enhanced efficacy via improved spectral efficiency with respect to the human eye response. New red (600-630nm) NBD materials could result in as much as a 20% improvement in warm-white efficacy at high color quality relative to conventional phosphor-based light sources. Key program innovations included: high quantum yield; narrow peak width; minimized component-level losses due to “cross-talk” and light scattering among red and yellow-green downconverters; and improved reliability to reach parity with conventional phosphors. NBD-enabled downconversion efficiency gains relative to conventional phosphors yielded an end-of-project LED light engine efficacy of >160 lm/W at room temperature and 35 A/cm2, with a correlated color temperature (CCT) of ~3500K and >90 CRI (Color Rending Index). NBD-LED light engines exhibited equivalent luminous flux and color point maintenance at >1,000 hrs. of highly accelerated reliability testing as conventional phosphor LEDs. A demonstration luminaire utilizing an NBD-based LED light engine had a steady-state system efficacy of >150 lm/W at ~3500K and >90 CRI, which exceeded the 2014 DOE R&D Plan luminaire milestone for FY17 of >150 lm/W at just 80 CRI.

  10. Performance of a Novel Hydrophobic Mesoporous Material for High Temperature Catalytic Oxidation of Naphthalene

    Guotao Zhao

    2014-01-01

    Full Text Available A high surface area, hydrophobic mesoporous material, MFS, has been successfully synthesized by a hydrothermal synthesis method using a perfluorinated surfactant, SURFLON S-386, as the single template. N2 adsorption and TEM were employed to characterize the pore structure and morphology of MFS. Static water adsorption test indicates that the hydrophobicity of MFS is significantly higher than that of MCM-41. XPS and Py-GC/MS analysis confirmed the existence of perfluoroalkyl groups in MFS which led to its high hydrophobicity. MFS was used as a support for CuO in experiments of catalytic combustion of naphthalene, where it showed a significant advantage over MCM-41 and ZSM-5. SEM was helpful in understanding why CuO-MFS performed so well in the catalytic combustion of naphthalene. Experimental results indicated that MFS was a suitable support for catalytic combustion of large molecular organic compounds, especially for some high temperature catalytic reactions when water vapor was present.

  11. Generation IV Reactors Integrated Materials Technology Program Plan: Focus on Very High Temperature Reactor Materials

    Corwin, William R [ORNL; Burchell, Timothy D [ORNL; Katoh, Yutai [ORNL; McGreevy, Timothy E [ORNL; Nanstad, Randy K [ORNL; Ren, Weiju [ORNL; Snead, Lance Lewis [ORNL; Wilson, Dane F [ORNL

    2008-08-01

    the structural materials needed to ensure their safe and reliable operation. The focus of this document will be the overall range of DOE's structural materials research activities being conducted to support VHTR development. By far, the largest portion of material's R&D supporting VHTR development is that being performed directly as part of the Next-Generation Nuclear Plant (NGNP) Project. Supplementary VHTR materials R&D being performed in the DOE program, including university and international research programs and that being performed under direct contracts with the American Society for Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, will also be described. Specific areas of high-priority materials research that will be needed to deploy the NGNP and provide a basis for subsequent VHTRs are described, including the following: (1) Graphite: (a) Extensive unirradiated materials characterization and assessment of irradiation effects on properties must be performed to qualify new grades of graphite for nuclear service, including thermo-physical and mechanical properties and their changes, statistical variations from billot-to-billot and lot-to-lot, creep, and especially, irradiation creep. (b) Predictive models, as well as codification of the requirements and design methods for graphite core supports, must be developed to provide a basis for licensing. (2) Ceramics: Both fibrous and load-bearing ceramics must be qualified for environmental and radiation service as insulating materials. (3) Ceramic Composites: Carbon-carbon and SiC-SiC composites must be qualified for specialized usage in selected high-temperature components, such as core stabilizers, control rods, and insulating covers and ducting. This will require development of component-specific designs and fabrication processes, materials characterization, assessment of environmental and irradiation effects, and establishment of codes and standards for materials testing and design

  12. Non-equilibrium dynamics in disordered materials: Ab initio molecular dynamics simulations

    Ohmura, Satoshi; Nagaya, Kiyonobu; Yao, Makoto; Shimojo, Fuyuki

    2015-01-01

    The dynamic properties of liquid B 2 O 3 under pressure and highly-charged bromophenol molecule are studied by using molecular dynamics (MD) simulations based on density functional theory (DFT). Diffusion properties of covalent liquids under high pressure are very interesting in the sense that they show unexpected pressure dependence. It is found from our simulation that the magnitude relation of diffusion coefficients for boron and oxygen in liquid B 2 O 3 shows the anomalous pressure dependence. The simulation clarified the microscopic origin of the anomalous diffusion properties. Our simulation also reveals the dissociation mechanism in the coulomb explosion of the highly-charged bromophenol molecule. When the charge state n is 6, hydrogen atom in the hydroxyl group dissociates at times shorter than 20 fs while all hydrogen atoms dissociate when n is 8. After the hydrogen dissociation, the carbon ring breaks at about 100 fs. There is also a difference on the mechanism of the ring breaking depending on charge states, in which the ring breaks with expanding (n = 6) or shrink (n = 8)

  13. Corrosion behaviour of construction materials for high temperature steam electrolysers

    Nikiforov, Aleksey; Petrushina, Irina; Christensen, Erik

    2011-01-01

    temperature proton exchange membrane (PEM) steam electrolysers. Steady-state voltammetry was used in combination with scanning electron microscopy and energy-dispersive X-ray spectroscopy to evaluate the stability of the mentioned materials. It was found that stainless steels were the least resistant...... to corrosion under strong anodic polarisation. Among alloys, Ni-based showed the highest corrosion resistance in the simulated PEM electrolyser medium. In particular, Inconel 625 was the most promising among the tested corrosion-resistant alloys for the anodic compartment in high temperature steam electrolysis...

  14. Ductility of brazing assemblies with high-temperature materials

    Colbus, J.; De Paoli, A.

    1977-01-01

    Brazing assemblies with the high temperature materials X8CrNiNb1613, X12CrNiMo12 and X8NiCrAlTiMo7020 have been produced using different solder metals. These brazing assemblies have been studied with the emphasis on the interrelation between microstructure and ductility. Besides the ordinary impact bend tests of notched and unnotched brazed joints, the impact bend tests of unnotched brazed joints with drawing of a Strength-Way-Diagram have been added for better results. (GSC) [de

  15. Polythiophene nanocomposites as high performance electrode material for supercapacitor application

    Vijeth, H.; Niranjana, M.; Yesappa, L.; Ashokkumar, S. P.; Devendrappa, H.

    2018-04-01

    A polythiophene-aluminium oxide nanocomposite is prepared by in situ chemical polymerisation in presence of anionic surfactant camphor sulfonic acid (CSA). The characterisation of nano composite was done by X-ray Diffraction (XRD), surface morphology was studied using Atomic Force Microscopy (AFM). The electrochemical performance is evaluated using cyclic voltammetry in 1M H2SO4. As an electroactive material, it exhibits high specific capacitance of 654.5 and 757 F/g for PTH and PTHA nanocomposites at scan rate of 30mV s-1 respectively.

  16. High thermal conductivity materials for thermal management applications

    Broido, David A.; Reinecke, Thomas L.; Lindsay, Lucas R.

    2018-05-29

    High thermal conductivity materials and methods of their use for thermal management applications are provided. In some embodiments, a device comprises a heat generating unit (304) and a thermally conductive unit (306, 308, 310) in thermal communication with the heat generating unit (304) for conducting heat generated by the heat generating unit (304) away from the heat generating unit (304), the thermally conductive unit (306, 308, 310) comprising a thermally conductive compound, alloy or composite thereof. The thermally conductive compound may include Boron Arsenide, Boron Antimonide, Germanium Carbide and Beryllium Selenide.

  17. Developing procedures for the handling of highly radioactive materials

    Wagner, M.L.

    1994-01-01

    Handling procedures for highly radioactive materials must be analyzed for the reduction of radiation dose. In keeping with ALARA principles, time, distance, and shielding must be used to maximum benefit during the job. After an initial risk assessment is accomplished, job pre-planning meetings and cold open-quotes walk-throughsclose quotes are held in order to engineer the best workable procedure given allocated resources, and to reduce personnel exposure. This paper shows the relationship between each step in the job development, over a number of actual jobs, drawing out how subtle changes in practice can affect the individual and team radiation dose

  18. Electrosíntesis y caracterización de materiales moleculares a partir de derivados n-trifluorometansulfonil-1-azahexa-1,3,5-trienos. // Electrosintesis and characterization of molecular materials starting from having derived.

    M. E. Sánchez Vergara

    2008-01-01

    Full Text Available Actualmente existe un interés creciente en los Materiales Moleculares, ya que estos pueden presentar diferentescomportamientos eléctricos que van desde aislantes, semiconductores o bien conductores. En el presente estudio fueronsintetizados materiales de este tipo, a partir de derivados N-Trifluorometansulfonil-1-azahexa-1,3,5-trienos yK3[Cr(C2O43]•3H2O debido a que estos compuestos representan un gran interés por sus variadas aplicaciones en camposcomo la química analítica, además los derivados N-Trifluorometansulfonil-1-azahexa-1,3,5-trienos resultan especialmenteatractivos desde el punto de vista estructural ya que en su forma neutra presentan una extensa deslocalización electrónica locual les confiere un comportamiento químico muy particular. En esta comunicación, se forman mediante electrosíntesisconvencional y mediante electrosíntesis en el módulo de electrocristalización del microscopio de fuerza atómica (AFM,algunos materiales moleculares. Una vez obtenidos dichos materiales, se caracterizan por análisis elemental sobresuperficies (SEM-EDS.Palabras claves: Materiales moleculares, anisotropía, electrocristalización._____________________________________________________________________________Abstract.Recently, molecular materials have been developed because of their electrical properties which give conductor,semiconductor, or superconductor behavior. In this work, the synthesis of new materials formed from Ntrifluoromethanesulfonyl-1-azahexa-1, 3, 5-triene species and K3[Cr(C2O43]•3H2O is reported. NTrifluoromethanesulfonyl-1-azahexa-1,3,5-trienes compounds, which are highly functionalised pentametines, have alsobeen studied due to its interesting physical and chemical properties. These compounds are especially interesting from astructural point of view for some reasons; in a neutral form, they show an extensive electronic delocalisation, which confersthem a very particular chemical behaviour. This study is focused on

  19. Predictive Mechanical Characterization of Macro-Molecular Material Chemistry Structures of Cement Paste at Nano Scale - Two-phase Macro-Molecular Structures of Calcium Silicate Hydrate, Tri-Calcium Silicate, Di-Calcium Silicate and Calcium Hydroxide

    Padilla Espinosa, Ingrid Marcela

    Concrete is a hierarchical composite material with a random structure over a wide range of length scales. At submicron length scale the main component of concrete is cement paste, formed by the reaction of Portland cement clinkers and water. Cement paste acts as a binding matrix for the other components and is responsible for the strength of concrete. Cement paste microstructure contains voids, hydrated and unhydrated cement phases. The main crystalline phases of unhydrated cement are tri-calcium silicate (C3S) and di-calcium silicate (C2S), and of hydrated cement are calcium silicate hydrate (CSH) and calcium hydroxide (CH). Although efforts have been made to comprehend the chemical and physical nature of cement paste, studies at molecular level have primarily been focused on individual components. Present research focuses on the development of a method to model, at molecular level, and analysis of the two-phase combination of hydrated and unhydrated phases of cement paste as macromolecular systems. Computational molecular modeling could help in understanding the influence of the phase interactions on the material properties, and mechanical performance of cement paste. Present work also strives to create a framework for molecular level models suitable for potential better comparisons with low length scale experimental methods, in which the sizes of the samples involve the mixture of different hydrated and unhydrated crystalline phases of cement paste. Two approaches based on two-phase cement paste macromolecular structures, one involving admixed molecular phases, and the second involving cluster of two molecular phases are investigated. The mechanical properties of two-phase macromolecular systems of cement paste consisting of key hydrated phase CSH and unhydrated phases C3S or C2S, as well as CSH with the second hydrated phase CH were calculated. It was found that these cement paste two-phase macromolecular systems predicted an isotropic material behavior. Also

  20. Molecular Characterization of Salmonella Typhimurium Highly Successful Outbreak Strains

    Petersen, Randi Føns; Litrup, Eva; Larsson, Jonas T.

    2011-01-01

    we detected changes in three of five MLVA loci in a small fraction of isolates. These changes were mainly due to the gain or loss of single repeats. Optical Mapping of the large cluster strain indicated no increased content of virulence genes; however, Optical Mapping did reveal a large insert......, a probable prophage, in the main cluster. This probable prophage may give the cluster strain a competitive advantage. The molecular methods employed suggested that the four clusters represented four distinct strains, although they seemed to be epidemiologically linked and shared genotypic characteristics....

  1. High Temperature Thermoelectric Properties of ZnO Based Materials

    Han, Li

    of the dopants and dopant concentrations, a large power factor was obtainable. The sample with the composition of Zn0.9Cd0.1Sc0.01O obtained the highest zT ∼0.3 @1173 K, ~0.24 @1073K, and a good average zT which is better than the state-of-the-art n-type thermoelectric oxide materials. Meanwhile, Sc-doped Zn......This thesis investigated the high temperature thermoelectric properties of ZnO based materials. The investigation first focused on the doping mechanisms of Al-doped ZnO, and then the influence of spark plasma sintering conditions on the thermoelectric properties of Al, Ga-dually doped Zn......O. Following that, the nanostructuring effect for Al-doped ZnO was systematically investigated using samples with different microstructure morphologies. At last, the newly developed ZnCdO materials with superior thermoelectric properties and thermal stability were introduced as promising substitutions...

  2. Conduit for high temperature transfer of molten semiconductor crystalline material

    Fiegl, George (Inventor); Torbet, Walter (Inventor)

    1983-01-01

    A conduit for high temperature transfer of molten semiconductor crystalline material consists of a composite structure incorporating a quartz transfer tube as the innermost member, with an outer thermally insulating layer designed to serve the dual purposes of minimizing heat losses from the quartz tube and maintaining mechanical strength and rigidity of the conduit at the elevated temperatures encountered. The composite structure ensures that the molten semiconductor material only comes in contact with a material (quartz) with which it is compatible, while the outer layer structure reinforces the quartz tube, which becomes somewhat soft at molten semiconductor temperatures. To further aid in preventing cooling of the molten semiconductor, a distributed, electric resistance heater is in contact with the surface of the quartz tube over most of its length. The quartz tube has short end portions which extend through the surface of the semiconductor melt and which are lef bare of the thermal insulation. The heater is designed to provide an increased heat input per unit area in the region adjacent these end portions.

  3. High energy neutron source for materials research and development

    Odera, M.

    1989-01-01

    Requirements for neutron source for nuclear materials research are reviewed and ESNIT, Energy Selective Neutron Irradiation Test facility proposed by JAERI is discussed. Its principal aims of a wide neutron energy tunability and spectra peaking at each energy to enable characterization of material damage process are demanding but attractive goals which deserve detailed study. It is also to be noted that the requirements make a difference in facility design from those of FMIT, IFMIF and other high energy intense neutron sources built or planned to date. Areas of technologies to be addressed to realize the ESNIT facility are defined and discussed. In order to get neutron source having desired spectral characteristics keeping moderate intensity, projectile and target combinations must be examined including experimentation if necessary. It is also desired to minimize change of flux density and energy spectrum according to location inside irradiation chamber. Extended target or multiple targets configuration might be a solution as well as specimen rotation and choice of combination of projectile and target which has minimum velocity of the center of mass. Though relevant accelerator technology exists, it is to be stressed that considerable efforts must be paid, especially in the area of target and irradiation devices to get ESNIT goal. Design considerations to allow hands-on maintenance and future upgrading possibility are important either, in order to exploit the facility fully for nuclear materials research and development. (author)

  4. Replacing critical rare earth materials in high energy density magnets

    McCallum, R. William

    2012-02-01

    High energy density permanent magnets are crucial to the design of internal permanent magnet motors (IPM) for hybride and electric vehicles and direct drive wind generators. Current motor designs use rare earth permanent magnets which easily meet the performance goals, however, the rising concerns over cost and foreign control of the current supply of rare earth resources has motivated a search for non-rare earth based permanent magnets alloys with performance metrics which allow the design of permanent magnet motors and generators without rare earth magnets. This talk will discuss the state of non-rare-earth permanent magnets and efforts to both improve the current materials and find new materials. These efforts combine first principles calculations and meso-scale magnetic modeling with advance characterization and synthesis techniques in order to advance the state of the art in non rare earth permanent magnets. The use of genetic algorithms in first principle structural calculations, combinatorial synthesis in the experimental search for materials, atom probe microscopy to characterize grain boundaries on the atomic level, and other state of the art techniques will be discussed. In addition the possibility of replacing critical rare earth elements with the most abundant rare earth Ce will be discussed.

  5. Ni-based nanoalloys: Towards thermally stable highly magnetic materials

    Palagin, Dennis, E-mail: dennis.palagin@chem.ox.ac.uk; Doye, Jonathan P. K. [Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ (United Kingdom)

    2014-12-07

    Molecular dynamics simulations and density functional theory calculations have been used to demonstrate the possibility of preserving high spin states of the magnetic cores within Ni-based core-shell bimetallic nanoalloys over a wide range of temperatures. We show that, unlike the case of Ni–Al clusters, Ni–Ag clusters preserve high spin states (up to 8 μ{sub B} in case of Ni{sub 13}Ag{sub 32} cluster) due to small hybridization between the electronic levels of two species. Intriguingly, such clusters are also able to maintain geometrical and electronic integrity of their cores at temperatures up to 1000 K (e.g., for Ni{sub 7}Ag{sub 27} cluster). Furthermore, we also show the possibility of creating ordered arrays of such magnetic clusters on a suitable support by soft-landing pre-formed clusters on the surface, without introducing much disturbance in geometrical and electronic structure of the cluster. We illustrate this approach with the example of Ni{sub 13}Ag{sub 38} clusters adsorbed on the Si(111)–(7×7) surface, which, having two distinctive halves to the unit cell, acts as a selective template for cluster deposition.

  6. Fast Batch Production of High-Quality Graphene Films in a Sealed Thermal Molecular Movement System.

    Xu, Jianbao; Hu, Junxiong; Li, Qi; Wang, Rubing; Li, Weiwei; Guo, Yufen; Zhu, Yongbo; Liu, Fengkui; Ullah, Zaka; Dong, Guocai; Zeng, Zhongming; Liu, Liwei

    2017-07-01

    Chemical vapor deposition (CVD) growth of high-quality graphene has emerged as the most promising technique in terms of its integrated manufacturing. However, there lacks a controllable growth method for producing high-quality and a large-quantity graphene films, simultaneously, at a fast growth rate, regardless of roll-to-roll (R2R) or batch-to-batch (B2B) methods. Here, a stationary-atmospheric-pressure CVD (SAPCVD) system based on thermal molecular movement, which enables fast B2B growth of continuous and uniform graphene films on tens of stacked Cu(111) foils, with a growth rate of 1.5 µm s -1 , is demonstrated. The monolayer graphene of batch production is found to nucleate from arrays of well-aligned domains, and the films possess few defects and exhibit high carrier mobility up to 6944 cm 2 V -1 s -1 at room temperature. The results indicate that the SAPCVD system combined with single-domain Cu(111) substrates makes it possible to realize fast batch-growth of high-quality graphene films, which opens up enormous opportunities to use this unique 2D material for industrial device applications. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Ultra-High Molecular Weight Polyethylene: Influence of the Chemical, Physical and Mechanical Properties on the Wear Behavior. A Review

    Pierangiola Bracco

    2017-07-01

    Full Text Available Ultra-high molecular weight polyethylene (UHMWPE is the most common bearing material in total joint arthroplasty due to its unique combination of superior mechanical properties and wear resistance over other polymers. A great deal of research in recent decades has focused on further improving its performances, in order to provide durable implants in young and active patients. From “historical”, gamma-air sterilized polyethylenes, to the so-called first and second generation of highly crosslinked materials, a variety of different formulations have progressively appeared in the market. This paper reviews the structure–properties relationship of these materials, with a particular emphasis on the in vitro and in vivo wear performances, through an analysis of the existing literature.

  8. Fusion materials high energy-neutron studies. A status report

    Doran, D.G.; Guinan, M.W.

    1980-01-01

    The objectives of this paper are (1) to provide background information on the US Magnetic Fusion Reactor Materials Program, (2) to provide a framework for evaluating nuclear data needs associated with high energy neutron irradiations, and (3) to show the current status of relevant high energy neutron studies. Since the last symposium, the greatest strides in cross section development have been taken in those areas providing FMIT design data, e.g., source description, shielding, and activation. In addition, many dosimetry cross sections have been tentatively extrapolated to 40 MeV and integral testing begun. Extensive total helium measurements have been made in a variety of neutron spectra. Additional calculations are needed to assist in determining energy dependent cross sections

  9. Corrosion fatigue of high strength fastener materials in seawater

    Tipton, D. G.

    1983-12-01

    Environmental effects which significantly reduce the fatigue life of metals are discussed. Corrosion fatigue is a major concern in the engineering application of high strength fasteners in marine environments. The corrosion fatigue failure of an AISI 41L4O high strength steel blade to hub attachment bolt at the MOD-OA 200 kW wind turbine generator was investigated. The reduction of fatigue strength of AISI 41L4O in marine environments and to obtain similar corrosion fatigue data for candidate replacement materials was studied. The AISI 4140, PH 13-8Mo stainless steel, alloy 718 and alloy MP-35N were tested in axial fatigue at a frequency of 20 Hz in dry air and natural seawater. The fatigue data are fitted by regression equations to allow determination of fatigue strength for a given number of cycles to failure.

  10. Promising materials for HTGR high temperature heat exchangers

    Kuznetsov, E.V.; Tokareva, T.B.; Ryabchenkov, A.V.; Novichkova, O.V.; Starostin, Yu.D.

    1989-01-01

    The service conditions for high-temperature heat-exchangers with helium coolant of HTGRs and requirements imposed on materials for their production are discussed. The choice of nickel-base alloys with solid-solution hardening for long-term service at high temperatures is grounded. Results of study on properties and structure of types Ni-25Cr-5W-5Mo and Ni-20Cr-20W alloy in the temperature range of 900 deg. - 1,000 deg. C are given. The ageing of Ni-25Cr-5W-5Mo alloy at 900 deg. - 950 deg. C results in decreased corrosion-mechanical properties and is caused by the change of structural metal stability. Alloy with 20% tungsten retains a high stability of both structure and properties after prolonged exposure in helium at above temperatures. The alloy has also increased resistance to delayed fracture and low-cycle fatigue at high temperatures. The developed alloy of type Ni-20Cr-20W with microalloying is recommended for production of tubes for HTGR high-temperature heat-exchangers with helium coolant. (author). 3 refs, 8 figs

  11. Towards highly sensitive strain sensing based on nanostructured materials

    Dao, Dzung Viet; Nakamura, Koichi; Sugiyama, Susumu; Bui, Tung Thanh; Dau, Van Thanh; Yamada, Takeo; Hata, Kenji

    2010-01-01

    This paper presents our recent theoretical and experimental study of piezo-effects in nanostructured materials for highly sensitive, high resolution mechanical sensors. The piezo-effects presented here include the piezoresistive effect in a silicon nanowire (SiNW) and single wall carbon nanotube (SWCNT) thin film, as well as the piezo-optic effect in a Si photonic crystal (PhC) nanocavity. Firstly, the electronic energy band structure of the silicon nanostructure is discussed and simulated by using the First-Principles Calculations method. The result showed a remarkably different energy band structure compared with that of bulk silicon. This difference in the electronic state will result in different physical, chemical, and therefore, sensing properties of silicon nanostructures. The piezoresistive effects of SiNW and SWCNT thin film were investigated experimentally. We found that, when the width of ( 110 ) p-type SiNW decreases from 500 to 35 nm, the piezoresistive effect increases by more than 60%. The longitudinal piezoresistive coefficient of SWCNT thin film was measured to be twice that of bulk p-type silicon. Finally, theoretical investigations of the piezo-optic effect in a PhC nanocavity based on Finite Difference Time Domain (FDTD) showed extremely high resolution strain sensing. These nanostructures were fabricated based on top-down nanofabrication technology. The achievements of this work are significant for highly sensitive, high resolution and miniaturized mechanical sensors

  12. Endurance of high molecular weight carboxymethyl cellulose in corrosive environments

    Murodov, M. M.; Rahmanberdiev, G. R.; Khalikov, M. M.; Egamberdiev, E. A.; Negmatova, K. C.; Saidov, M. M.; Mahmudova, N.

    2012-07-01

    Lignin obtained from the waste cooking liquor, formed after soda pulping process, is used as an inhibitor of NaCMC thermo oxidative degradation in presence of in extreme conditions during drilling oil wells. In this paper the schematic process of obtaining NaCMC by the principle of "monoapparat" on the basis of cellulose produced by non-wood cellulose materials is presented.

  13. High purity in steels as a criterion for materials development

    Jacobi, H.

    1995-01-01

    This summarizing report discusses the materials and application prospects for higher purity in steels, which will make possible further advances in materials behaviour and workability. Improvements in purity and homogeneity permit in particular more rational production of thin foils and wire, one-piece shaping of complicated bodywork components and the drawing, wall-ironing and flanging of two-piece beverage cans. Welded designs in plant and mechanical engineering can be fabricated with less effort and less weight. Difficult component geometries and shaping processes can be more easily mastered. Steels with optimized fracture toughness can be exposed to more extreme loads at even lower temperatures: applications worthy of mention include offshore engineering and large-diameter linepipes for use in arctic regions and at great underwater depths. Liquefied-gas transport vessels can be made more resistant to brittle rupture. The bending fatigue strength and service-life of valve-spring and rolling-bearing steels can be significantly increased. High-purity surfaces on piston rods and cylinders guarantee reliability in hydraulic systems, and high-purity calendering rolls permit defect-free embossing of paper surfaces. (orig.)

  14. Determination of high-strength materials diamond grinding rational modes

    Arkhipov, P. V.; Lobanov, D. V.; Rychkov, D. A.; Yanyushkin, A. S.

    2018-03-01

    The analysis of methods of high-strength materials abrasive processing is carried out. This method made it possible to determine the necessary directions and prospects for the development of shaping combined methods. The need to use metal bonded diamond abrasive tools in combination with a different kind of energy is noted to improve the processing efficiency and reduce the complexity of operations. The complex of experimental research on revealing the importance of mechanical and electrical components of cutting regimes, on the cutting ability of diamond tools, as well as the need to reduce the specific consumption of an abrasive wheel as one of the important economic indicators of the processing process is performed. It is established that combined diamond grinding with simultaneous continuous correction of the abrasive wheel contributes to an increase in the cutting ability of metal bonded diamond abrasive tools when processing high-strength materials by an average of 30% compared to diamond grinding. Particular recommendations on the designation of technological factors are developed depending on specific production problems.

  15. High-throughput characterization for solar fuels materials discovery

    Mitrovic, Slobodan; Becerra, Natalie; Cornell, Earl; Guevarra, Dan; Haber, Joel; Jin, Jian; Jones, Ryan; Kan, Kevin; Marcin, Martin; Newhouse, Paul; Soedarmadji, Edwin; Suram, Santosh; Xiang, Chengxiang; Gregoire, John; High-Throughput Experimentation Team

    2014-03-01

    In this talk I will present the status of the High-Throughput Experimentation (HTE) project of the Joint Center for Artificial Photosynthesis (JCAP). JCAP is an Energy Innovation Hub of the U.S. Department of Energy with a mandate to deliver a solar fuel generator based on an integrated photoelectrochemical cell (PEC). However, efficient and commercially viable catalysts or light absorbers for the PEC do not exist. The mission of HTE is to provide the accelerated discovery through combinatorial synthesis and rapid screening of material properties. The HTE pipeline also features high-throughput material characterization using x-ray diffraction and x-ray photoemission spectroscopy (XPS). In this talk I present the currently operating pipeline and focus on our combinatorial XPS efforts to build the largest free database of spectra from mixed-metal oxides, nitrides, sulfides and alloys. This work was performed at Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993.

  16. Poly(mono/diethylene glycol n-tetradecyl ether vinyl ethers with Various Molecular Weights as Phase Change Materials

    Dongfang Pei

    2018-02-01

    Full Text Available At present, research on the relationship of comb-like polymer phase change material structures and their heat storage performance is scarce. Therefore, this relationship from both micro and macro perspectives will be studied in this paper. In order to achieve a high phase change enthalpy, ethylene glycol segments were introduced between the vinyl and the alkyl side chains. A series of poly(mono/diethylene glycol n-tetradecyl ether vinyl ethers (PC14EnVEs (n = 1, 2 with various molecular weights were polymerized by living cationic polymerization. The results of PC14E1VE and PC14E2VE showed that the minimum number of carbon atoms required for side-chain crystallization were 7.7 and 7.2, which were lower than that reported in the literature. The phase change enthalpy 89 J/g (for poly(mono ethylene glycol n-tetradecyl ether vinyl ethers and 86 J/g (for poly(hexadecyl acrylate were approximately equal. With the increase of molecular weight, the melting temperature, the melting enthalpy, and the initial thermal decomposition temperature of PC14E1VE changed from 27.0 to 28.0 °C, from 95 to 89 J/g, and from 264 to 287 °C, respectively. When the number average molar mass of PC14EnVEs exceeded 20,000, the enthalpy values remained basically unchanged. The introduction of the ethylene glycol chain was conducive to the crystallization of alkyl side chains.

  17. Highly Surface-Active Ca(OH)2 Monolayer as a CO2 Capture Material.

    Özçelik, V Ongun; Gong, Kai; White, Claire E

    2018-03-14

    Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO 2 can play a crucial role in solving this challenge. Here, we show that reducing the dimensionality of bulk crystalline portlandite results in a stable monolayer material, named portlandene, that is highly effective at capturing CO 2 . On the basis of theoretical analysis comprised of ab initio quantum mechanical calculations and force-field molecular dynamics simulations, we show that this single-layer phase is robust and maintains its stability even at high temperatures. The chemical activity of portlandene is seen to further increase upon defect engineering of its surface using vacancy sites. Defect-containing portlandene is capable of separating CO and CO 2 from a syngas (CO/CO 2 /H 2 ) stream, yet is inert to water vapor. This selective behavior and the associated mechanisms have been elucidated by examining the electronic structure, local charge distribution, and bonding orbitals of portlandene. Additionally, unlike conventional CO 2 capturing technologies, the regeneration process of portlandene does not require high temperature heat treatment because it can release the captured CO 2 by application of a mild external electric field, making portlandene an ideal CO 2 capturing material for both pre- and postcombustion processes.

  18. High-Capacity Cathode Material with High Voltage for Li-Ion Batteries.

    Shi, Ji-Lei; Xiao, Dong-Dong; Ge, Mingyuan; Yu, Xiqian; Chu, Yong; Huang, Xiaojing; Zhang, Xu-Dong; Yin, Ya-Xia; Yang, Xiao-Qing; Guo, Yu-Guo; Gu, Lin; Wan, Li-Jun

    2018-03-01

    Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-rich cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg -1 . The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  19. Highly Enriched Uranium Metal Cylinders Surrounded by Various Reflector Materials

    Bernard Jones; J. Blair Briggs; Leland Monteirth

    2007-01-01

    A series of experiments was performed at Los Alamos Scientific Laboratory in 1958 to determine critical masses of cylinders of Oralloy (Oy) reflected by a number of materials. The experiments were all performed on the Comet Universal Critical Assembly Machine, and consisted of discs of highly enriched uranium (93.3 wt.% 235U) reflected by half-inch and one-inch-thick cylindrical shells of various reflector materials. The experiments were performed by members of Group N-2, particularly K. W. Gallup, G. E. Hansen, H. C. Paxton, and R. H. White. This experiment was intended to ascertain critical masses for criticality safety purposes, as well as to compare neutron transport cross sections to those obtained from danger coefficient measurements with the Topsy Oralloy-Tuballoy reflected and Godiva unreflected critical assemblies. The reflector materials examined in this series of experiments are as follows: magnesium, titanium, aluminum, graphite, mild steel, nickel, copper, cobalt, molybdenum, natural uranium, tungsten, beryllium, aluminum oxide, molybdenum carbide, and polythene (polyethylene). Also included are two special configurations of composite beryllium and iron reflectors. Analyses were performed in which uncertainty associated with six different parameters was evaluated; namely, extrapolation to the uranium critical mass, uranium density, 235U enrichment, reflector density, reflector thickness, and reflector impurities. In addition to the idealizations made by the experimenters (removal of the platen and diaphragm), two simplifications were also made to the benchmark models that resulted in a small bias and additional uncertainty. First of all, since impurities in core and reflector materials are only estimated, they are not included in the benchmark models. Secondly, the room, support structure, and other possible surrounding equipment were not included in the model. Bias values that result from these two simplifications were determined and associated

  20. High-authority smart material integrated electric actuator

    Weisensel, G. N.; Pierce, Thomas D.; Zunkel, Gary

    1997-05-01

    For many current applications, hydraulic power is still the preferred method of gaining mechanical advantage. However, in many of these applications, this power comes with the penalties of high weight, size, cost, and maintenance due to the system's distributed nature and redundancy requirements. A high authority smart material Integrated Electric Actuator (IEA) is a modular, self-contained linear motion device that is capable of producing dynamic output strokes similar to those of hydraulic actuators yet at significantly reduced weight and volume. It provides system simplification and miniaturization. This actuator concept has many innovative features, including a TERFENOL-D-based pump, TERFENOL-D- based active valves, control algorithms, a displacement amplification unit and integrated, unitized packaging. The IEA needs only electrical power and a control command signal as inputs to provide high authority, high response rate actuation. This approach is directly compatible with distributed control strategies. Aircraft control, automotive brakes and fuel injection, and fluid power delivery are just some examples of the IEA's pervasive applications in aerospace, defense and commercial systems.