WorldWideScience

Sample records for modeling material synthesis

  1. SYNTHESIS OF VISCOELASTIC MATERIAL MODELS (SCHEMES

    Directory of Open Access Journals (Sweden)

    V. Bogomolov

    2014-10-01

    Full Text Available The principles of structural viscoelastic schemes construction for materials with linear viscoelastic properties in accordance with the given experimental data on creep tests are analyzed. It is shown that there can be only four types of materials with linear visco-elastic properties.

  2. Essentials of inorganic materials synthesis

    CERN Document Server

    Rao, C N R

    2015-01-01

    This compact handbook describes all the important methods of synthesis employed today for synthesizing inorganic materials. Some features: Focuses on modern inorganic materials with applications in nanotechnology, energy materials, and sustainability Synthesis is a crucial component of materials science and technology; this book provides a simple introduction as well as an updated description of methods Written in a very simple style, providing references to the literature to get details of the methods of preparation when required

  3. Ferroic materials synthesis and applications

    CERN Document Server

    Virk, Hardev Singh

    2015-01-01

    Ferroics is the generic name given to the study of ferromagnets, ferroelectrics, and ferroelastics. The basis of this study is to understand the large changes in physical characteristics that occur over a very narrow temperature range. In recent years, a new class of ferroic materials has been attracting increased interest. These multiferroics exhibit more than one ferroic property simultaneously in a single phase. The present volume: ""Ferroic Materials: Synthesis and Applications"" has ten Chapters, spread over areas as diverse as Magnetic Oxide Nanomaterials, Ferrites Synthesis, Hexaferrite

  4. Modelling of ion sorption on complex solid materials. Synthesis of research activities

    International Nuclear Information System (INIS)

    Marmier, Nicolas

    2000-01-01

    In this HDR (Accreditation to Supervise Researches) report, the author proposes an overview of his research activities which are part of efforts of qualification and quantification of retention capacities of synthetic and artificial materials used to confine nuclear wastes in an underground geological site by absorption of radio-elements possibly passed into solution. More specifically, these research works focused on models aimed at predicting the behaviour of a mixing with respect to adsorption, and thus at avoiding too cumbersome experimental characterizations. The author presents the designed modelling approach and models, describes the implemented scientific approach and the associated data acquisition methodology, and discusses the obtained results. He finally proposed an assessment of these research works, and discusses research perspectives on a short and medium term [fr

  5. Discrete element method based scale-up model for material synthesis using ball milling

    Science.gov (United States)

    Santhanam, Priya Radhi

    Mechanical milling is a widely used technique for powder processing in various areas. In this work, a scale-up model for describing this ball milling process is developed. The thesis is a combination of experimental and modeling efforts. Initially, Discrete Element Model (DEM) is used to describe energy transfer from milling tools to the milled powder for shaker, planetary, and attritor mills. The rolling and static friction coefficients are determined experimentally. Computations predict a quasisteady rate of energy dissipation, E d, for each experimental configuration. It is proposed that the milling dose defined as a product of Ed and milling time, t, divided by the mass of milled powder, mp characterizes the milling progress independently of the milling device or milling conditions used. Once the milling dose is determined for one experimental configuration, it can be used to predict the milling time required to prepare the same material in any milling configuration, for which Ed is calculated. The concept is validated experimentally for DEM describing planetary and shaker mills. For attritor, the predicted Ed includes substantial contribution from milling tool interaction events with abnormally high forces (>103 N). The energy in such events is likely dissipated to heat or plastically deform milling tools rather than refine material. Indeed, DEM predictions for the attritor correlate with experiments when such events are ignored in the analysis. With an objective of obtaining real-time indicators of milling progress, power, torque, and rotation speed of the impeller of an attritor mill are measured during preparation of metal matrix composite powders in the subsequent portion of this thesis. Two material systems are selected and comparisons made between in-situ parameters and experimental milling progress indicators. It is established that real-time measurements can certainly be used to describe milling progress. However, they need to be interpreted carefully

  6. Composite nanoparticles: A new way to siliceous materials and a model of biosilica synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Annenkov, Vadim V., E-mail: annenkov@lin.irk.ru [Limnological Institute, Siberian Branch of the Russian Academy of Sciences, Irkutsk 664033 (Russian Federation); Pal' shin, Viktor A.; Verkhozina, Olga N. [Limnological Institute, Siberian Branch of the Russian Academy of Sciences, Irkutsk 664033 (Russian Federation); Larina, Lyudmila I. [A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk 664033 (Russian Federation); Danilovtseva, Elena N. [Limnological Institute, Siberian Branch of the Russian Academy of Sciences, Irkutsk 664033 (Russian Federation)

    2015-09-01

    A new polyampholyte based on poly (acrylic acid) which bears pendant polyamine oligomeric chains (average number of the nitrogen atoms is 11.2) is obtained. This polymer is a model of silaffins – proteins playing important role in formation of siliceous structures in diatom algae and sponges. The polymer catalyses condensation of silicic acid. The obtained solutions contain oligosilicates coordinated with the polymer chains. The action of 50,000 g gravity on this solution results in concentrating-induced condensation of the pre-condensed siliceous oligomers. The obtained solid silica contains 4% admixture of the organic polymer which is close to the silica from diatom frustules. These results confirm the hypothesis about formation of biosilica under the action of desiccation agent, e.g. aquaporins. The formation of solid substances during centrifugation of solutions containing soluble oligomers is a new promising approach to inorganic and composite materials which allows to work in aqueous medium and to reuse the organic polymer. - Highlights: • A polyampholyte with pendant polyamine chains is obtained. • The polymer catalyses condensation of silicic acid giving stable solutions. • Gravity-induced (50,000 g) formation of solid silica was observed in these solutions. • The obtained silica is close to biosilica from diatom frustules. • A new approach to inorganic and composite materials is proposed.

  7. Composite nanoparticles: A new way to siliceous materials and a model of biosilica synthesis

    International Nuclear Information System (INIS)

    Annenkov, Vadim V.; Pal'shin, Viktor A.; Verkhozina, Olga N.; Larina, Lyudmila I.; Danilovtseva, Elena N.

    2015-01-01

    A new polyampholyte based on poly (acrylic acid) which bears pendant polyamine oligomeric chains (average number of the nitrogen atoms is 11.2) is obtained. This polymer is a model of silaffins – proteins playing important role in formation of siliceous structures in diatom algae and sponges. The polymer catalyses condensation of silicic acid. The obtained solutions contain oligosilicates coordinated with the polymer chains. The action of 50,000 g gravity on this solution results in concentrating-induced condensation of the pre-condensed siliceous oligomers. The obtained solid silica contains 4% admixture of the organic polymer which is close to the silica from diatom frustules. These results confirm the hypothesis about formation of biosilica under the action of desiccation agent, e.g. aquaporins. The formation of solid substances during centrifugation of solutions containing soluble oligomers is a new promising approach to inorganic and composite materials which allows to work in aqueous medium and to reuse the organic polymer. - Highlights: • A polyampholyte with pendant polyamine chains is obtained. • The polymer catalyses condensation of silicic acid giving stable solutions. • Gravity-induced (50,000 g) formation of solid silica was observed in these solutions. • The obtained silica is close to biosilica from diatom frustules. • A new approach to inorganic and composite materials is proposed.

  8. MRI-based morphological modeling, synthesis and characterization of cardiac tissue-mimicking materials.

    Science.gov (United States)

    Kossivas, Fotis; Angeli, S; Kafouris, D; Patrickios, C S; Tzagarakis, V; Constantinides, C

    2012-06-01

    This study uses standard synthetic methodologies to produce tissue-mimicking materials that match the morphology and emulate the in vivo murine and human cardiac mechanical and imaging characteristics, with dynamic mechanical analysis, atomic force microscopy (AFM), scanning electron microscopy (SEM) and magnetic resonance imaging. In accordance with such aims, poly(glycerol sebacate) (PGS) elastomeric materials were synthesized (at two different glycerol (G)-sebacic (S) acid molar ratios; the first was synthesized using a G:S molar ratio of 2:2, while the second from a 2:5 G:S molar ratio, resulting in PGS2:2 and PGS2:5 elastomers, respectively). Unlike the synthesized PGS2:2 elastomers, the PGS2:5 materials were characterized by an overall mechanical instability in their loading behavior under the three successive loading conditions tested. An oscillatory response in the mechanical properties of the synthesized elastomers was observed throughout the loading cycles, with measured increased storage modulus values at the first loading cycle, stabilizing to lower values at subsequent cycles. These elastomers were characterized at 4 °C and were found to have storage modulus values of 850 and 1430 kPa at the third loading cycle, respectively, in agreement with previously reported values of the rat and human myocardium. SEM of surface topology indicated minor degradation of synthesized materials at 10 and 20 d post-immersion in the PBS buffer solution, with a noted cluster formation on the PGS2:5 elastomers. AFM nanoindentation experiments were also conducted for the measurement of the Young modulus of the sample surface (no bulk contribution). Correspondingly, the PGS2:2 elastomer indicated significantly decreased surface Young's modulus values 20 d post-PBS immersion, compared to dry conditions (Young's modulus = 1160 ± 290 kPa (dry) and 200 ± 120 kPa (20 d)). In addition to the two-dimensional (2D) elastomers, an integrative platform for accurate construction of

  9. MRI-based morphological modeling, synthesis and characterization of cardiac tissue-mimicking materials

    International Nuclear Information System (INIS)

    Kossivas, Fotis; Angeli, S; Constantinides, C; Kafouris, D; Patrickios, C S; Tzagarakis, V

    2012-01-01

    This study uses standard synthetic methodologies to produce tissue-mimicking materials that match the morphology and emulate the in vivo murine and human cardiac mechanical and imaging characteristics, with dynamic mechanical analysis, atomic force microscopy (AFM), scanning electron microscopy (SEM) and magnetic resonance imaging. In accordance with such aims, poly(glycerol sebacate) (PGS) elastomeric materials were synthesized (at two different glycerol (G)–sebacic (S) acid molar ratios; the first was synthesized using a G:S molar ratio of 2:2, while the second from a 2:5 G:S molar ratio, resulting in PGS2:2 and PGS2:5 elastomers, respectively). Unlike the synthesized PGS2:2 elastomers, the PGS2:5 materials were characterized by an overall mechanical instability in their loading behavior under the three successive loading conditions tested. An oscillatory response in the mechanical properties of the synthesized elastomers was observed throughout the loading cycles, with measured increased storage modulus values at the first loading cycle, stabilizing to lower values at subsequent cycles. These elastomers were characterized at 4 °C and were found to have storage modulus values of 850 and 1430 kPa at the third loading cycle, respectively, in agreement with previously reported values of the rat and human myocardium. SEM of surface topology indicated minor degradation of synthesized materials at 10 and 20 d post-immersion in the PBS buffer solution, with a noted cluster formation on the PGS2:5 elastomers. AFM nanoindentation experiments were also conducted for the measurement of the Young modulus of the sample surface (no bulk contribution). Correspondingly, the PGS2:2 elastomer indicated significantly decreased surface Young's modulus values 20 d post-PBS immersion, compared to dry conditions (Young's modulus = 1160 ± 290 kPa (dry) and 200 ± 120 kPa (20 d)). In addition to the two-dimensional (2D) elastomers, an integrative platform for accurate construction of

  10. Shock compression synthesis of hard materials

    Energy Technology Data Exchange (ETDEWEB)

    Willson, C.G. [Univ. of Texas, Austin, TX (United States). Dept. of Chemistry

    1999-03-01

    The purpose of this research was to adapt the high explosives technology that was developed in conjunction with nuclear weapons programs to subjecting materials to ultra-high pressures and to explore the utility of this technique for the synthesis of hard materials. The research was conducted in collaboration with researchers at the University of Texas, Texas Tech University and Pantex (Mason and Hanger Corp.). The group designed, modeled, built, and tested a new device that allows quantitative recovery of grams of material that have been subjected to unprecedented pressures. The modeling work was done at Texas Tech and Pantex. The metal parts and material samples were made at the University of Texas, and Pantex machined the explosives, assembled the devices and conducted the detonations. Sample characterization was carried out at the University of Texas and Texas Tech.

  11. Synthesis and Characterization of the Hybrid Clay- Based Material Montmorillonite-Melanoidin: A Potential Soil Model

    Energy Technology Data Exchange (ETDEWEB)

    V Vilas; B Matthiasch; J Huth; J Kratz; S Rubert de la Rosa; P Michel; T Schäfer

    2011-12-31

    The study of the interactions among metals, minerals, and humic substances is essential in understanding the migration of inorganic pollutants in the geosphere. A considerable amount of organic matter in the environment is associated with clay minerals. To understand the role of organic matter in the environment and its association with clay minerals, a hybrid clay-based material (HCM), montmorillonite (STx-1)-melanoidin, was prepared from L-tyrosine and L-glutamic acid by the Maillard reaction. The HCM was characterized by elemental analysis, nuclear magnetic resonance, x-ray photoelectron spectroscopy (XPS), scanning transmission x-ray microscopy (STXM), and thermal analysis. The presence of organic materials on the surface was confirmed by XPS and STXM. The STXM results showed the presence of organic spots on the surface of the STx-1 and the characterization of the functional groups present in those spots. Thermal analysis confirmed the existence of organic materials in the montmorillonite interlayer, indicating the formation of a composite of melanoidin and montmorillonite. The melanoidin appeared to be located partially between the layers of montmorillonite and partially at the surface, forming a structure that resembles the way a cork sits on the top of a champagne bottle.

  12. Materials Informatics: Statistical Modeling in Material Science.

    Science.gov (United States)

    Yosipof, Abraham; Shimanovich, Klimentiy; Senderowitz, Hanoch

    2016-12-01

    Material informatics is engaged with the application of informatic principles to materials science in order to assist in the discovery and development of new materials. Central to the field is the application of data mining techniques and in particular machine learning approaches, often referred to as Quantitative Structure Activity Relationship (QSAR) modeling, to derive predictive models for a variety of materials-related "activities". Such models can accelerate the development of new materials with favorable properties and provide insight into the factors governing these properties. Here we provide a comparison between medicinal chemistry/drug design and materials-related QSAR modeling and highlight the importance of developing new, materials-specific descriptors. We survey some of the most recent QSAR models developed in materials science with focus on energetic materials and on solar cells. Finally we present new examples of material-informatic analyses of solar cells libraries produced from metal oxides using combinatorial material synthesis. Different analyses lead to interesting physical insights as well as to the design of new cells with potentially improved photovoltaic parameters. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Synthesis and processing of nanostructured materials

    International Nuclear Information System (INIS)

    Siegel, R.W.

    1992-12-01

    Significant and growing interest is being exhibited in the novel and enhanced properties of nanostructured materials. These materials, with their constituent phase or grain structures modulated on a length scale less than 100 nm, are artificially synthesized by a wide variety of physical, chemical, and mechanical methods. In this NATO Advanced Study Institute, where mechanical behavior is emphasized, nanostructured materials with modulation dimensionalities from one (multilayers) to three (nanophase materials) are mainly considered. No attempt is made in this review to cover in detail all of the diverse methods available for the synthesis of nanostructured materials. Rather, the basic principles involved in their synthesis are discussed in terms of the special properties sought using examples of particular synthesis and processing methodologies. Some examples of the property changes that can result from one of these methods, cluster assembly of nanophase materials, are presented

  14. Chemical reactivity of precursor materials during synthesis of glasses used for conditioning high-level radioactive waste: Experiments and models

    International Nuclear Information System (INIS)

    Monteiro, A.

    2012-01-01

    The glass used to store high-level radioactive waste is produced by reaction of a solid waste residue and a glassy precursor (glass frit). The waste residue is first dried and calcined (to lose water and nitrogen respectively), then mixed with the glass frit to enable vitrification at high temperature. In order to obtain a good quality glass of constant composition upon cooling, the chemical reactions between the solid precursors must be complete while in the liquid state, to enable incorporation of the radioactive elements into the glassy matrix. The physical and chemical conditions during glass synthesis (e.g. temperature, relative proportions of frit and calcine, amount of radioactive charge) are typically empirically adjusted to obtain a satisfactory final product. The aim of this work is to provide new insights into the chemical and physical interactions that take place during vitrification and to provide data for a mathematical model that has been developed to simulate the chemical reactions. The consequences of the different chemical reactions that involve solid, liquid and gaseous phases are described (thermal effects, changes in crystal morphology and composition, variations in melt properties and structure). In a first series of experiments, a simplified analogue of the calcine (NaNO 3 -Al 2 O 3 ± MoO 3 /Nd 2 O 3 ) has been studied. In a second series of experiments, the simplified calcines have been reacted with a simplified glass frit (SiO 2 -Na 2 O-B 2 O 3 -Al 2 O 3 ) at high temperature. The results show that crystallization of the calcine may take place before interaction with the glass frit, but that the reactivity with the glass at high temperature is a function of the nature and stoichiometry of the crystalline phases which form at low temperature. The results also highlight how the mixing of the starting materials, the physical properties of the frit (viscosity, glass transition temperature) and the Na 2 O/Al 2 O 3 of the calcine but also its

  15. Development of Novel Polymeric Materials for Gene Therapy and pH-Sensitive Drug Delivery: Modeling, Synthesis, Characterization, and Analysis

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, Brian Curtis [Iowa State Univ., Ames, IA (United States)

    2002-01-01

    The underlying theme of this thesis is the use of polymeric materials in bioapplications. Chapters 2-5 either develop a fundamental understanding of current materials used for bioapplications or establish protocols and procedures used in characterizing and synthesizing novel materials. In chapters 6 and 7 these principles and procedures are applied to the development of materials to be used for gene therapy and drug delivery. Chapter one is an introduction to the ideas that will be necessary to understand the subsequent chapters, as well as a literature review of these topics. Chapter two is a paper that has been published in the ''Journal of Controlled Release'' that examines the mechanism of drug release from a polymer gel, as well as experimental design suggestions for the evaluation of water soluble drug delivery systems. Chapter three is a paper that has been published in the ''Journal of Pharmaceutical Sciences'' that discusses the effect ionic salts have on properties of the polymer systems examined in chapter two. Chapter four is a paper published in the Materials Research Society Fall 2000 Symposium Series dealing with the design and synthesis of a pH-sensitive polymeric drug delivery device. Chapter five is a paper that has been published in the journal ''Biomaterials'' proposing a novel polymer/metal composite for use as a biomaterial in hip arthroplasty surgery. Chapter six is a paper that will appear in an upcoming volume of the Journal ''Biomaterials'' dealing with the synthesis of a novel water soluble cationic polymer with possible applications in non-viral gene therapy. Chapter seven is a paper that has been submitted to ''Macromolecules'' discussing several novel block copolymers based on poly(ethylene glycol) and poly(diethylamino ethyl methacrylate) that possess both pH-sensitive and temperature sensitive properties. Chapter eight contains a

  16. Combinatorial synthesis of ceramic materials

    Science.gov (United States)

    Lauf, Robert J.; Walls, Claudia A.; Boatner, Lynn A.

    2006-11-14

    A combinatorial library includes a gelcast substrate defining a plurality of cavities in at least one surface thereof; and a plurality of gelcast test materials in the cavities, at least two of the test materials differing from the substrate in at least one compositional characteristic, the two test materials differing from each other in at least one compositional characteristic.

  17. Radiation synthesis of materials and compounds

    CERN Document Server

    Kharisov, Boris Ildusovich; Ortiz Méndez, Ubaldo

    2013-01-01

    Researchers and engineers working in nuclear laboratories, nuclear electric plants, and elsewhere in the radiochemical industries need a comprehensive handbook describing all possible radiation-chemistry interactions between irradiation and materials, the preparation of materials under distinct radiation types, the possibility of damage of materials under irradiation, and more. Radiation nanotechnology is still practically an undeveloped field, except for some achievements in the fabrication of metallic nanoparticles under ionizing flows. Radiation Synthesis of Materials and Compounds presents the state of the art of the synthesis of materials, composites, and chemical compounds, and describes methods based on the use of ionizing radiation. It is devoted to the preparation of various types of materials (including nanomaterials) and chemical compounds using ionizing radiation (alpha particles, beta particles, gamma rays, x-rays, and neutron, proton, and ion beams). The book presents contributions from leaders ...

  18. Testing a model-guided approach to the development of new thermoluminescent materials using YAG:Ln produced by solution combustion synthesis

    International Nuclear Information System (INIS)

    Milliken, E.D.; Oliveira, L.C.; Denis, G.; Yukihara, E.G.

    2012-01-01

    The objective of this work is to test a model-guided approach, coupled with an efficient material synthesis method, for the development of new thermoluminescent (TL) material using yttrium aluminum garnet (YAG, Y 3 Al 5 O 12 ) as a model material. We systematically investigated undoped and lanthanide-doped YAG using x-ray diffraction (XRD), TL, and radioluminescence (RL) to understand the role of the lanthanides in the TL process, i.e., whether they act as trapping centers or recombination centers. We also prepared samples with multiple dopants to test the possibility of creating materials with multiple TL peaks. The initial rise method of TL analysis was used to estimate the activation energies associated with the TL peaks. The role of the lanthanide impurities predicted using the lanthanide energy level diagram was largely confirmed, as evidenced by the TL curves, TL emission spectra and activation energy analysis. However, our data suggests that the exact role of the lanthanide dopants during the TL process depends on the thermal stability of the trapped charges, i.e. the same lanthanide can act as a trapping center in one system and as a recombination center in another system. These results demonstrate the possibility of introducing appropriate TL peaks and recombination centers in YAG produced by SCS by lanthanide doping, where the role of the lanthanide dopant is consistent with a model for the lanthanide energy levels. This allows for a more guided approach to the development of new TL materials with peaks in certain temperature range or multiple TL peaks, at least in conditions in which the model applies. - Highlights: ► TL peaks and recombination centers introduced in YAG by Ln doping. ► Role of the Ln consistent with model for the Ln energy levels. ► Model-guided approach to the development of new TL materials demonstrated.

  19. Construction, study and mathematical modelling of the electrical behavior of CZTiS photovoltaic material as function of time and synthesis temperature

    Science.gov (United States)

    Patarroyo, M.; Pérez, H.; Gómez, J.; Vera, E.

    2017-12-01

    This work reports the obtaining, study and mathematical modeling of a photovoltaic material type CZTiS (Cu2ZnTiS4), in function of two thermodynamic variables such as temperature and hydrothermal synthesis time. The obtention the materials had to be validated through the implementation of characterization techniques such as X-Ray Diffraction (XRD) and solid state Impedance Spectroscopy (IS). The results of the characterization, allowed to confirm in all cases the obtention of the materials, with a crystalline structure concordant with a tetragonal geometry space group of I-42m, a preferential crystalline orientation in the plane (1 1 2), with crystal sizes in the nanometric order (5-6nm). The electrical characterization, showed a semiconductor behavior of the solids concordant with values of conductivity that can be modeled by the analysis of variance and verified through the Kramers-kronig transform. The information obtained confirms that the temperature variable is the most strong influence in the electrical behavior of the CZTiS material, which is in agreement with similar works evaluated with alternative techniques [1].

  20. Synthesis and characterization of innovative insulation materials

    Directory of Open Access Journals (Sweden)

    Skaropoulou Aggeliki

    2018-01-01

    Full Text Available Insulation elements are distinguished in inorganic fibrous and organic foamed materials. Foamed insulation materials are of great acceptance and use, but their major disadvantage is their flammability. In case of fire, they tend to transmit the flame producing toxic gases. In this paper, the synthesis and characterization of innovative inorganic insulation materials with properties competitive to commercial is presented. Their synthesis involves the mixing of inorganic raw material and water with reinforcing agent or/and foaming agent leading to the formation of a gel. Depending on raw materials nature, the insulation material is produced by freeze drying or ambient drying techniques of the gel. The raw material used are chemically benign and abundantly available materials, or industrial by-products and the final products are non-toxic and, in some cases, non-flammable. Their density and thermal conductivity was measured and found 0.02-0.06 g/cm3 and 0.03-0.04 W/mK, respectively.

  1. Hydrothermal synthesis of cathode materials

    Science.gov (United States)

    Chen, Jiajun; Wang, Shijun; Whittingham, M. Stanley

    A number of cathodes are being considered for the next generation of lithium ion batteries to replace the expensive LiCoO 2 presently used. Besides the layered oxides, such as LiNi yMn yCo 1-2 yO 2, a leading candidate is lithium iron phosphate with the olivine structure. Although this material is inherently low cost, a manufacturing process that produces electrochemically active LiFePO 4 at a low cost is also required. Hydrothermal reactions are one such possibility. A number of pure phosphates have been prepared using this technique, including LiFePO 4, LiMnPO 4 and LiCoPO 4; this method has also successfully produced mixed metal phosphates, such as LiFe 0.33Mn 0.33Co 0.33PO 4. Ascorbic acid was found to be better than hydrazine or sugar at preventing the formation of ferric ions in aqueous media. When conductive carbons are added to the reaction medium excellent electrochemical behavior is observed.

  2. Instrument Modeling and Synthesis

    Science.gov (United States)

    Horner, Andrew B.; Beauchamp, James W.

    During the 1970s and 1980s, before synthesizers based on direct sampling of musical sounds became popular, replicating musical instruments using frequency modulation (FM) or wavetable synthesis was one of the “holy grails” of music synthesis. Synthesizers such as the Yamaha DX7 allowed users great flexibility in mixing and matching sounds, but were notoriously difficult to coerce into producing sounds like those of a given instrument. Instrument design wizards practiced the mysteries of FM instrument design.

  3. Synthesis of functional materials in combustion reactions

    Science.gov (United States)

    Zhuravlev, V. D.; Bamburov, V. G.; Ermakova, L. V.; Lobachevskaya, N. I.

    2015-12-01

    The conditions for obtaining oxide compounds in combustion reactions of nitrates of metals with organic chelating-reducing agents such as amino acids, urea, and polyvinyl alcohol are reviewed. Changing the nature of internal fuels and the reducing agent-to-oxidizing agent ratio makes possible to modify the thermal regime of the process, fractal dimensionality, morphology, and dispersion of synthesized functional materials. This method can be used to synthesize simple and complex oxides, composites, and metal powders, as well as ceramics and coatings. The possibilities of synthesis in combustion reactions are illustrated by examples of αand γ-Al2O3, YSZ composites, uranium oxides, nickel powder, NiO and NiO: YSZ composite, TiO2, and manganites, cobaltites, and aluminates of rare earth elements.

  4. Manufacturing Demonstration Facility: Low Temperature Materials Synthesis

    International Nuclear Information System (INIS)

    Graham, David E.; Moon, Ji-Won; Armstrong, Beth L.; Datskos, Panos G.; Duty, Chad E.; Gresback, Ryan; Ivanov, Ilia N.; Jacobs, Christopher B.; Jellison, Gerald Earle; Jang, Gyoung Gug; Joshi, Pooran C.; Jung, Hyunsung; Meyer, Harry M.; Phelps, Tommy

    2015-01-01

    The Manufacturing Demonstration Facility (MDF) low temperature materials synthesis project was established to demonstrate a scalable and sustainable process to produce nanoparticles (NPs) for advanced manufacturing. Previous methods to chemically synthesize NPs typically required expensive, high-purity inorganic chemical reagents, organic solvents and high temperatures. These processes were typically applied at small laboratory scales at yields sufficient for NP characterization, but insufficient to support roll-to-roll processing efforts or device fabrication. The new NanoFermentation processes described here operated at a low temperature (~60 C) in low-cost, aqueous media using bacteria that produce extracellular NPs with controlled size and elemental stoichiometry. Up-scaling activities successfully demonstrated high NP yields and quality in a 900-L pilot-scale reactor, establishing this NanoFermentation process as a competitive biomanufacturing strategy to produce NPs for advanced manufacturing of power electronics, solid-state lighting and sensors.

  5. Manufacturing Demonstration Facility: Low Temperature Materials Synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Graham, David E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Moon, Ji-Won [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Armstrong, Beth L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Datskos, Panos G. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Duty, Chad E. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Gresback, Ryan [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Ivanov, Ilia N. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jacobs, Christopher B. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jellison, Gerald Earle [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jang, Gyoung Gug [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Joshi, Pooran C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Jung, Hyunsung [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Meyer, III, Harry M. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Phelps, Tommy [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-06-30

    The Manufacturing Demonstration Facility (MDF) low temperature materials synthesis project was established to demonstrate a scalable and sustainable process to produce nanoparticles (NPs) for advanced manufacturing. Previous methods to chemically synthesize NPs typically required expensive, high-purity inorganic chemical reagents, organic solvents and high temperatures. These processes were typically applied at small laboratory scales at yields sufficient for NP characterization, but insufficient to support roll-to-roll processing efforts or device fabrication. The new NanoFermentation processes described here operated at a low temperature (~60 C) in low-cost, aqueous media using bacteria that produce extracellular NPs with controlled size and elemental stoichiometry. Up-scaling activities successfully demonstrated high NP yields and quality in a 900-L pilot-scale reactor, establishing this NanoFermentation process as a competitive biomanufacturing strategy to produce NPs for advanced manufacturing of power electronics, solid-state lighting and sensors.

  6. Nano materials Synthesis, Applications, and Toxicity 2012

    International Nuclear Information System (INIS)

    Nadagouda, M.N.; Lytle, D.A.; Speth, Th.F.; Dionysiou, D.D.; Mukhopadhyay, Sh.M.

    2013-01-01

    Nano technology presents new opportunities to create better materials and products. Nano materials find wide applications in catalysis, energy production, medicine, environmental remediation, automotive industry, and other sectors of our society. Nano material-containing products are already available globally and include automotive parts, defense application, drug delivery devices, coatings, computers, clothing, cosmetics, sports equipment, and medical devices. This special issue includes emerging advances in the field, with a special emphasis given to nano material synthesis and applications. There is an increasing interest in identifying magnetically separable catalysts for the degradation of wastewater. In this issue, A. Perumal et al. report an investigation of temperature-dependent magnetic properties and photo catalytic activity of CoFe 2 O 4 -Fe 3 O 4 magnetic nano composites (MNCs) synthesized by hydrothermal processes. These MNCs have saturation magnetization of 90 emu/g and coercivity (HC) of 530 Oe. The photo catalytic activity of the MNCs has been examined on the reduction of methyl orange (MO), a colored compound used in dyeing and printing textiles. The MNCs act as an excellent photo catalyst on the degradation of organic contaminants and degrade 93% of MO in 5 hours of UV irradiation. The photo catalytic activity of MNCs is attributed to remarkably high band gap energy and small particle size. Also, the MNCs with reproducible photo catalytic activity are easily separated from water media by applying an external magnetic field and they act as a promising catalyst for the remediation of textile wastewater. Microwaves can play an important role in orchestrating nano materials for a wide range of technological applications

  7. Machine-learned and codified synthesis parameters of oxide materials

    Science.gov (United States)

    Kim, Edward; Huang, Kevin; Tomala, Alex; Matthews, Sara; Strubell, Emma; Saunders, Adam; McCallum, Andrew; Olivetti, Elsa

    2017-09-01

    Predictive materials design has rapidly accelerated in recent years with the advent of large-scale resources, such as materials structure and property databases generated by ab initio computations. In the absence of analogous ab initio frameworks for materials synthesis, high-throughput and machine learning techniques have recently been harnessed to generate synthesis strategies for select materials of interest. Still, a community-accessible, autonomously-compiled synthesis planning resource which spans across materials systems has not yet been developed. In this work, we present a collection of aggregated synthesis parameters computed using the text contained within over 640,000 journal articles using state-of-the-art natural language processing and machine learning techniques. We provide a dataset of synthesis parameters, compiled autonomously across 30 different oxide systems, in a format optimized for planning novel syntheses of materials.

  8. Modeling multiphase materials processes

    CERN Document Server

    Iguchi, Manabu

    2010-01-01

    ""Modeling Multiphase Materials Processes: Gas-Liquid Systems"" describes the methodology and application of physical and mathematical modeling to multi-phase flow phenomena in materials processing. The book focuses on systems involving gas-liquid interaction, the most prevalent in current metallurgical processes. The performance characteristics of these processes are largely dependent on transport phenomena. This volume covers the inherent characteristics that complicate the modeling of transport phenomena in such systems, including complex multiphase structure, intense turbulence, opacity of

  9. Synthesis and evaluation of energetic materials

    Science.gov (United States)

    Santhosh, G.

    Over the years new generations of propellants and explosives are being developed. High performance and pollution prevention issues have become the subject of interest in recent years. Desired properties of these materials are a halogen-free, nitrogen and oxygen rich molecular composition with high density and a positive heat of formation. The dinitramide anion is a new oxy anion of nitrogen and forms salts with variety of metal, organic and inorganic cations. Particular interest is in ammonium dinitramide (ADN, NH4N(NO 2)2) which is a potentially useful energetic oxidizer. ADN is considered as one of the most promising substitutes for ammonium perchlorate (AP, NH4ClO4) in currently used composite propellants. It is unique among energetic materials in that it has no carbon or chlorine; its combustion products are not detrimental to the atmosphere. Unquestionable advantage of ADN over AP is the significant improvement in the performance of solid rocket motors by 5-15%. The present thesis is centered on the experimental results along with discussion of some of the most pertinent aspects related to the synthesis and characterization of few dinitramide salts. The chemistry, mechanism and kinetics of the formation of dinitramide salts by nitration of deactivated amines are investigated. The evaluation of the thermal and spectral properties along with the adsorption and thermal decomposition characteristics of the dinitramide salts are also explored in this thesis.

  10. Modelling of thermoelectric materials

    DEFF Research Database (Denmark)

    Bjerg, Lasse

    In order to discover new good thermoelectric materials, there are essentially two ways. One way is to go to the laboratory, synthesise a new material, and measure the thermoelectric properties. The amount of compounds, which can be investigated this way is limited because the process is time...... consuming. Another approach is to model the thermoelectric properties of a material on a computer. Several crystal structures can be investigated this way without use of much man power. I have chosen the latter approach. Using density functional theory I am able to calculate the band structure of a material....... This band structure I can then use to calculate the thermoelectric properties of the material. With these results I have investigated several materials and found the optimum theoretical doping concentration. If materials with these doping concentrations be synthesised, considerably better thermoelectric...

  11. Thermal fatigue. Materials modelling

    International Nuclear Information System (INIS)

    Siegele, D.; Fingerhuth, J.; Mrovec, M.

    2012-01-01

    In the framework of the ongoing joint research project 'Thermal Fatigue - Basics of the system-, outflow- and material-characteristics of piping under thermal fatigue' funded by the German Federal Ministry of Education and Research (BMBF) fundamental numerical and experimental investigations on the material behavior under transient thermal-mechanical stress conditions (high cycle fatigue V HCF and low cycle fatigue - LCF) are carried out. The primary objective of the research is the further development of simulation methods applied in safety evaluations of nuclear power plant components. In this context the modeling of crack initiation and growth inside the material structure induced by varying thermal loads are of particular interest. Therefore, three scientific working groups organized in three sub-projects of the joint research project are dealing with numerical modeling and simulation at different levels ranging from atomistic to micromechanics and continuum mechanics, and in addition corresponding experimental data for the validation of the numerical results and identification of the parameters of the associated material models are provided. The present contribution is focused on the development and experimental validation of material models and methods to characterize the damage evolution and the life cycle assessment as a result of thermal cyclic loading. The individual purposes of the subprojects are as following: - Material characterization, Influence of temperature and surface roughness on fatigue endurances, biaxial thermo-mechanical behavior, experiments on structural behavior of cruciform specimens and scatter band analysis (IfW Darmstadt) - Life cycle assessment with micromechanical material models (MPA Stuttgart) - Life cycle assessment with atomistic and damage-mechanical material models associated with material tests under thermal fatigue (Fraunhofer IWM, Freiburg) - Simulation of fatigue crack growth, opening and closure of a short crack under

  12. Multifunctional materials and modeling

    CERN Document Server

    Korepanov, M A; Zaikov, Gennady E; Haghi, A K

    2015-01-01

    This important book presents a valuable collection of new research and new trends in nanomaterials, mesoscopy, quantum chemistry, and chemical physics processes. It highlights the development of nanomaterials as well as investigation of combustion and explosion processes. It highlights new trends in processes and methods of the treatment of polymeric materials and also covers material modification, including super small quantities of metal/carbon nanocomposites as well as new information on the modeling of processes and quantum calculations. Nonlinear kinetic appearances and their applications are highlighted as well. The chapters are divided into three major sections: computational modeling, surface and interface investigations, and nanochemistry, nanomaterials, and nanostructured materials.

  13. Topo synthesis in the presence of microporous materials

    International Nuclear Information System (INIS)

    Meddour, L.; Hamidi, A.; Boudjellah-Nahnah, N.

    1997-02-01

    In the present work, we have done an amelioration of TOPO synthesis based on the PC13, with introducing the differents microporous materials in the synthesis mixture. The catalysts used are the Faujasite Y,ZSM-5, SAPO-11. From the results of this work, we estabilished that some catalyst are performed

  14. Realistic Material Appearance Modelling

    Czech Academy of Sciences Publication Activity Database

    Haindl, Michal; Filip, Jiří; Hatka, Martin

    2010-01-01

    Roč. 2010, č. 81 (2010), s. 13-14 ISSN 0926-4981 R&D Projects: GA ČR GA102/08/0593 Institutional research plan: CEZ:AV0Z10750506 Keywords : bidirectional texture function * texture modelling Subject RIV: BD - Theory of Information http:// library .utia.cas.cz/separaty/2010/RO/haindl-realistic material appearance modelling.pdf

  15. Use of energetic ion beams in materials synthesis and processing

    International Nuclear Information System (INIS)

    Appleton, B.R.

    1992-01-01

    A brief review of the use energetic ion beams and related techniques for the synthesis, processing, and characterization of materials is presented. Selected opportunity areas are emphasized with examples, and references are provided for more extensive coverage. (author)

  16. Combustion synthesis of inorganic materials; Muki zairyo no nensho gose

    Energy Technology Data Exchange (ETDEWEB)

    Oyanagi, M. [Ryukoku University, Kyoto (Japan)

    1999-11-01

    Combustion synthesis of porous titan carbide is outlined. In combustion synthesis, exothermic chain reaction, which is induced by igniting at one point of the simple substance mixture, propagates the combustion wave, and the compound is synthesized, which can be sintered by it. By this method, to this day intermetallic compounds, ceramics and high melting point composite materials have been synthesized, and synthetics can be made compact by adding pressure during or just after the reaction. Recently, applying the induction heating jointly, preheating before the reaction and heat treatment after the reaction can be controlled, accordingly, many high melting point inorganic compounds and composite materials can be made by combustion synthesis under pressure. (NEDO)

  17. Virtual screening of inorganic materials synthesis parameters with deep learning

    Science.gov (United States)

    Kim, Edward; Huang, Kevin; Jegelka, Stefanie; Olivetti, Elsa

    2017-12-01

    Virtual materials screening approaches have proliferated in the past decade, driven by rapid advances in first-principles computational techniques, and machine-learning algorithms. By comparison, computationally driven materials synthesis screening is still in its infancy, and is mired by the challenges of data sparsity and data scarcity: Synthesis routes exist in a sparse, high-dimensional parameter space that is difficult to optimize over directly, and, for some materials of interest, only scarce volumes of literature-reported syntheses are available. In this article, we present a framework for suggesting quantitative synthesis parameters and potential driving factors for synthesis outcomes. We use a variational autoencoder to compress sparse synthesis representations into a lower dimensional space, which is found to improve the performance of machine-learning tasks. To realize this screening framework even in cases where there are few literature data, we devise a novel data augmentation methodology that incorporates literature synthesis data from related materials systems. We apply this variational autoencoder framework to generate potential SrTiO3 synthesis parameter sets, propose driving factors for brookite TiO2 formation, and identify correlations between alkali-ion intercalation and MnO2 polymorph selection.

  18. Synthesis and catalytic applications of combined zeolitic/mesoporous materials

    Directory of Open Access Journals (Sweden)

    Jarian Vernimmen

    2011-11-01

    Full Text Available In the last decade, research concerning nanoporous siliceous materials has been focused on mesoporous materials with intrinsic zeolitic features. These materials are thought to be superior, because they are able to combine (i the enhanced diffusion and accessibility for larger molecules and viscous fluids typical of mesoporous materials with (ii the remarkable stability, catalytic activity and selectivity of zeolites. This review gives an overview of the state of the art concerning combined zeolitic/mesoporous materials. Focus is put on the synthesis and the applications of the combined zeolitic/mesoporous materials. The different synthesis approaches and formation mechanisms leading to these materials are comprehensively discussed and compared. Moreover, Ti-containing nanoporous materials as redox catalysts are discussed to illustrate a potential implementation of combined zeolitic/mesoporous materials.

  19. Microgravity Production of Nanoparticles of Novel Materials Using Plasma Synthesis

    Science.gov (United States)

    Frenklach, Michael; Fernandez-Pello, Carlos

    2001-01-01

    The research goal is to study the formation in reduced gravity of high quality nanoparticulate of novel materials using plasma synthesis. Particular emphasis will be placed on the production of powders of non-oxide materials like diamond, SiC, SiN, c-BN, etc. The objective of the study is to investigate the effect of gravity on plasma synthesis of these materials, and to determine how the microgravity synthesis can improve the quality and yield of the nanoparticles. It is expected that the reduced gravity will aid in the understanding of the controlling mechanisms of plasma synthesis, and will increase the yield, and quality of the synthesized powder. These materials have properties of interest in several industrial applications, such as high temperature load bearings or high speed metal machining. Furthermore, because of the nano-meter size of the particulate produced in this process, they have specific application in the fabrication of MEMS based combustion systems, and in the development and growth of nano-systems and nano-structures of these materials. These are rapidly advancing research areas, and there is a great need for high quality nanoparticles of different materials. One of the primary systems of interest in the project will be gas-phase synthesis of nanopowder of non-oxide materials.

  20. Structural control in the synthesis of inorganic porous materials

    Science.gov (United States)

    Holland, Brian Thomas

    Mesoporous (2.0--50.0 nm pore diameter) and macroporous (50.0 nm on up) materials have been the basis of my studies. These materials, for many years, possessed large pore size distributions. Recently, however, it has been possible to synthesize both mesoporous and macroporous materials that possess highly ordered uniform pores throughout the material. Workers at Mobil Corporation in 1992 discovered a hexagonally arrayed mesoporous material, designated MCM-41, which exhibited uniform pores ranging from 2.0--10.0 nm in diameter. In my work MCM-41 was used as a host for the incorporation of meso-tetrakis(5-trimethylammoniumpentyl)porphyrin (TMAP-Cl) and as a model for the synthesis of mesoporous alumino- and galloaluminophosphates which were created using cluster precursors of the type MO4Al 12(OH)24(H2O)12 7+, M = Al or Ga. Macroporous materials with uniform pore sizes have been synthesized by our group with frameworks consisting of a variety of metal oxides, metals, organosilanes, aluminophosphates and bimodal pores. These materials are synthesized from the addition of metal precursors to preordered polystyrene spheres. Removal of the spheres results in the formation of macropores with highly uniform pores extending microns in length. Porous materials with uniform and adjustable pore sizes in the mesoporous and macroporous size regimes offer distinct advantages over non-ordered materials for numerous reasons. First, catalysis reactions that are based on the ability of the porous materials to impose size and shape restrictions on the substrate are of considerable interest in the petroleum and petrochemical industries. As pore diameters increase larger molecules can be incorporated into the pores, i.e., biological molecules, dyes, etc. For the macroporous materials synthesized by our group it has been envisioned that these structures may not only be used for catalysis because of increased efficiencies of flow but for more advanced applications, e.g., photonic crystals

  1. Generalized synthesis of periodic surfactant/inorganic composite materials

    NARCIS (Netherlands)

    Huo, Q.; Margolese, D.I.; Ciesla, U.; Feng, P.; Gier, T.E.; Sieger, P.; Leon, R.; Petroff, P.M.; Schüth, F.; Stucky, G.D.

    1994-01-01

    THE recent synthesis of silica-based mesoporous materials by the cooperative assembly of periodic inorganic and surfactant-based structures has attracted great interest because it extends the range of molecular-sieve materials into the very-large-pore regime. If the synthetic approach can be

  2. Applying flow chemistry: methods, materials, and multistep synthesis.

    Science.gov (United States)

    McQuade, D Tyler; Seeberger, Peter H

    2013-07-05

    The synthesis of complex molecules requires control over both chemical reactivity and reaction conditions. While reactivity drives the majority of chemical discovery, advances in reaction condition control have accelerated method development/discovery. Recent tools include automated synthesizers and flow reactors. In this Synopsis, we describe how flow reactors have enabled chemical advances in our groups in the areas of single-stage reactions, materials synthesis, and multistep reactions. In each section, we detail the lessons learned and propose future directions.

  3. Cavitational synthesis of nanostructured inorganic materials for enhanced heterogeneous catalysis

    Science.gov (United States)

    Krausz, Ivo Michael

    The synthesis of nanostructured inorganic materials by hydrodynamic cavitation processing was investigated. The goal of this work was to develop a general synthesis technique for nanostructured materials with a control over crystallite size in the 1--20 nm range. Materials with crystallite sizes in this range have shown enhanced catalytic activity compared to materials with larger crystallite sizes. Several supported and unsupported inorganic materials were studied to understand the effects of cavitation on crystallite size. Cavitation processing of calcium fluoride resulted in more spherical particles, attached to one another by melted necks. This work produced the first evidence of shock wave heating of nanostructured materials by hydrodynamic cavitation processing. Hydrodynamic cavitation synthesis of various catalytic support materials indicated that their phase composition and purity could be controlled by adjustment of the processing parameters. Zirconia/alumina supports synthesized using hydro-dynamic cavitation and calcined to 1368 K retained a high purity cubic zirconia phase, whereas classically prepared samples showed a phase transformation to monoclinic zirconia. Similarly, the synthesis of alumina resulted in materials with varying Bohmite and Bayerite contents as a function of the process parameters. High temperature calcination resulted in stable alumina supports with varying amounts of delta-, and theta-alumina. Synthesis studies of palladium and silver showed modest variations in crystallite size as a function of cavitation process parameters. Calcination resulted in larger grain materials, indicating a disappearance of intergrain boundaries. Based on these results, a new synthesis method was studied involving controlled agglomeration of small silver crystallites by hydrodynamic cavitation processing, followed by deposition on alumina. The optimal pH, concentration, and processing time for controlling the silver crystallite size in the cavitation

  4. Material Modelling - Composite Approach

    DEFF Research Database (Denmark)

    Nielsen, Lauge Fuglsang

    1997-01-01

    is successfully justified comparing predicted results with experimental data obtained in the HETEK-project on creep, relaxation, and shrinkage of very young concretes cured at a temperature of T = 20^o C and a relative humidity of RH = 100%. The model is also justified comparing predicted creep, shrinkage......, and internal stresses caused by drying shrinkage with experimental results reported in the literature on the mechanical behavior of mature concretes. It is then concluded that the model presented applied in general with respect to age at loading.From a stress analysis point of view the most important finding...... in this report is that cement paste and concrete behave practically as linear-viscoelastic materials from an age of approximately 10 hours. This is a significant age extension relative to earlier studies in the literature where linear-viscoelastic behavior is only demonstrated from ages of a few days. Thus...

  5. Materials-by-design: computation, synthesis, and characterization from atoms to structures

    Science.gov (United States)

    Yeo, Jingjie; Jung, Gang Seob; Martín-Martínez, Francisco J.; Ling, Shengjie; Gu, Grace X.; Qin, Zhao; Buehler, Markus J.

    2018-05-01

    In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is ‘plenty of room at the bottom’ for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization. This paper reviews how this paradigm creates the possibility to develop materials according to specific, rational designs from the molecular to the macroscopic scale. We discuss promising techniques in experimental small-scale material synthesis and large-scale fabrication methods to manipulate atomistic or macroscale structures, which can be designed by computational modeling. These include recombinant protein technology to produce peptides and proteins with tailored sequences encoded by recombinant DNA, self-assembly processes induced by conformational transition of proteins, additive manufacturing for designing complex structures, and qualitative and quantitative characterization of materials at different length scales. We describe important material characterization techniques using numerous methods of spectroscopy and microscopy. We detail numerous multi-scale computational modeling techniques that complements these experimental techniques: DFT at the atomistic scale; fully atomistic and coarse-grain molecular dynamics at the molecular to mesoscale; continuum modeling at the macroscale. Additionally, we present case studies that utilize experimental and computational approaches in an integrated manner to broaden our understanding of the properties of two-dimensional materials and materials based on silk and silk-elastin-like proteins.

  6. Materials Analysis and Modeling of Underfill Materials.

    Energy Technology Data Exchange (ETDEWEB)

    Wyatt, Nicholas B [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Chambers, Robert S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-08-01

    The thermal-mechanical properties of three potential underfill candidate materials for PBGA applications are characterized and reported. Two of the materials are a formulations developed at Sandia for underfill applications while the third is a commercial product that utilizes a snap-cure chemistry to drastically reduce cure time. Viscoelastic models were calibrated and fit using the property data collected for one of the Sandia formulated materials. Along with the thermal-mechanical analyses performed, a series of simple bi-material strip tests were conducted to comparatively analyze the relative effects of cure and thermal shrinkage amongst the materials under consideration. Finally, current knowledge gaps as well as questions arising from the present study are identified and a path forward presented.

  7. Ion Implantation and Synthesis of Materials

    CERN Document Server

    Nastasi, Michael

    2006-01-01

    Ion implantation is one of the key processing steps in silicon integrated circuit technology. Some integrated circuits require up to 17 implantation steps and circuits are seldom processed with less than 10 implantation steps. Controlled doping at controlled depths is an essential feature of implantation. Ion beam processing can also be used to improve corrosion resistance, to harden surfaces, to reduce wear and, in general, to improve materials properties. This book presents the physics and materials science of ion implantation and ion beam modification of materials. It covers ion-solid interactions used to predict ion ranges, ion straggling and lattice disorder. Also treated are shallow-junction formation and slicing silicon with hydrogen ion beams. Topics important for materials modification, such as ion-beam mixing, stresses, and sputtering, are also described.

  8. Synthesis and design of silicide intermetallic materials

    Energy Technology Data Exchange (ETDEWEB)

    Petrovic, J.J.; Castro, R.G.; Butt, D.P. [Los Alamos National Lab., NM (United States)] [and others

    1997-04-01

    The overall objective of this program is to develop structural silicide-based materials with optimum combinations of elevated temperature strength/creep resistance, low temperature fracture toughness, and high temperature oxidation and corrosion resistance for applications of importance to the U.S. processing industry. A further objective is to develop silicide-based prototype industrial components. The ultimate aim of the program is to work with industry to transfer the structural silicide materials technology to the private sector in order to promote international competitiveness in the area of advanced high temperature materials and important applications in major energy-intensive U.S. processing industries. The program presently has a number of developing industrial connections, including a CRADA with Schuller International Inc. targeted at the area of MoSi{sub 2}-based high temperature materials and components for fiberglass melting and processing applications. The authors are also developing an interaction with the Institute of Gas Technology (IGT) to develop silicides for high temperature radiant gas burner applications, for the glass and other industries. Current experimental emphasis is on the development and characterization of MoSi{sub 2}-Si{sub 3}N{sub 4} and MoSi{sub 2}-SiC composites, the plasma spraying of MoSi{sub 2}-based materials, and the joining of MoSi{sub 2} materials to metals.

  9. Synthesis and chemistry of elemental 2D materials

    Energy Technology Data Exchange (ETDEWEB)

    Mannix, Andrew J.; Kiraly, Brian; Hersam, Mark C.; Guisinger, Nathan P.

    2017-01-25

    2D materials have attracted considerable attention in the past decade for their superlative physical properties. These materials consist of atomically thin sheets exhibiting covalent in-plane bonding and weak interlayer and layer-substrate bonding. Following the example of graphene, most emerging 2D materials are derived from structures that can be isolated from bulk phases of layered materials, which form a limited library for new materials discovery. Entirely synthetic 2D materials provide access to a greater range of properties through the choice of constituent elements and substrates. Of particular interest are elemental 2D materials, because they provide the most chemically tractable case for synthetic exploration. In this Review, we explore the progress made in the synthesis and chemistry of synthetic elemental 2D materials, and offer perspectives and challenges for the future of this emerging field.

  10. Battery Materials Synthesis | Transportation Research | NREL

    Science.gov (United States)

    thin-film. NREL's development of inexpensive, high-energy-density electrode materials is challenging introduction of metal oxide and hybrid inorganic-organic surface modification via atomic layer deposition has method for applying conformal thin film coatings to highly textured surfaces. These coatings have been

  11. Synthesis of thin films and materials utilizing a gaseous catalyst

    Science.gov (United States)

    Morse, Daniel E; Schwenzer, Birgit; Gomm, John R; Roth, Kristian M; Heiken, Brandon; Brutchey, Richard

    2013-10-29

    A method for the fabrication of nanostructured semiconducting, photoconductive, photovoltaic, optoelectronic and electrical battery thin films and materials at low temperature, with no molecular template and no organic contaminants. High-quality metal oxide semiconductor, photovoltaic and optoelectronic materials can be fabricated with nanometer-scale dimensions and high dopant densities through the use of low-temperature biologically inspired synthesis routes, without the use of any biological or biochemical templates.

  12. Synthesis of functional materials by radiation

    International Nuclear Information System (INIS)

    Nho, Young Chang; Kim, Ki Yup; Kang, Phil Hyun and others

    2000-04-01

    The radiation can induce chemical reaction to modify polymer under even the solid condition or in the low temperature. Therefore, the radiation processing is used as the means to develop the high functional polymer and new material which is impossible by chemical process. The radiation grafting process has the advantage to endow the adsorption function to the existing materials such as polymer membrane, fabric, non-fabric, non-woven fabric and film. Radiation crosslinking is effected with no pressure and is performed at low temperatures. Thus, temperature sensitive additives can be used in radiation crosslinking. The radiation crosslinking and grafting can be easily adjusted and is easily reproducible by controlling the radiation dose. The finished product contains no residuals of substances required to initiate the chemical crosslinking and grafting which can restrict the application possibilities, or can increase the failure rate. In these studies, radiation grafting and crosslinking were used to develop the toxic gas adsorbent, blood compatible polymer, acetabular cup of artificial joint, urokinase adsorbent, hydrogel, hollow fiber membrane adsorbing the heavy metals, and battery separator membrane. Because cable in nuclear power plant is directly related to safe operation, the life assessment of the cable system is an important issue. To assess the degradation and life time of cable is complicated owing to the various types and the different formulation of cable. In order to make an estimate the long term degradation occurring in a material, it is necessary to carry out the accelerated aging studies and to establish the appropriate test method to characterize the degradation. These studies are aimed at the evaluation technique on radiation degradation of polymer material and applying these results to nuclear equipment qualification

  13. Synthesis of functional materials by radiation

    Energy Technology Data Exchange (ETDEWEB)

    Nho, Young Chang; Kim, Ki Yup; Kang, Phil Hyun and others

    2000-04-01

    The radiation can induce chemical reaction to modify polymer under even the solid condition or in the low temperature. Therefore, the radiation processing is used as the means to develop the high functional polymer and new material which is impossible by chemical process. The radiation grafting process has the advantage to endow the adsorption function to the existing materials such as polymer membrane, fabric, non-fabric, non-woven fabric and film. Radiation crosslinking is effected with no pressure and is performed at low temperatures. Thus, temperature sensitive additives can be used in radiation crosslinking. The radiation crosslinking and grafting can be easily adjusted and is easily reproducible by controlling the radiation dose. The finished product contains no residuals of substances required to initiate the chemical crosslinking and grafting which can restrict the application possibilities, or can increase the failure rate. In these studies, radiation grafting and crosslinking were used to develop the toxic gas adsorbent, blood compatible polymer, acetabular cup of artificial joint, urokinase adsorbent, hydrogel, hollow fiber membrane adsorbing the heavy metals, and battery separator membrane. Because cable in nuclear power plant is directly related to safe operation, the life assessment of the cable system is an important issue. To assess the degradation and life time of cable is complicated owing to the various types and the different formulation of cable. In order to make an estimate the long term degradation occurring in a material, it is necessary to carry out the accelerated aging studies and to establish the appropriate test method to characterize the degradation. These studies are aimed at the evaluation technique on radiation degradation of polymer material and applying these results to nuclear equipment qualification.

  14. Perspective: Toward "synthesis by design": Exploring atomic correlations during inorganic materials synthesis

    Science.gov (United States)

    Soderholm, L.; Mitchell, J. F.

    2016-05-01

    Synthesis of inorganic extended solids is a critical starting point from which real-world functional materials and their consequent technologies originate. However, unlike the rich mechanistic foundation of organic synthesis, with its underlying rules of assembly (e.g., functional groups and their reactivities), the synthesis of inorganic materials lacks an underpinning of such robust organizing principles. In the latter case, any such rules must account for the diversity of chemical species and bonding motifs inherent to inorganic materials and the potential impact of mass transport on kinetics, among other considerations. Without such assembly rules, there is less understanding, less predictive power, and ultimately less control of properties. Despite such hurdles, developing a mechanistic understanding for synthesis of inorganic extended solids would dramatically impact the range of new material discoveries and resulting new functionalities, warranting a broad call to explore what is possible. Here we discuss our recent approaches toward a mechanistic framework for the synthesis of bulk inorganic extended solids, in which either embryonic atomic correlations or fully developed phases in solutions or melts can be identified and tracked during product selection and crystallization. The approach hinges on the application of high-energy x-rays, with their penetrating power and large Q-range, to explore reaction pathways in situ. We illustrate this process using two examples: directed assembly of Zr clusters in aqueous solution and total phase awareness during crystallization from K-Cu-S melts. These examples provide a glimpse of what we see as a larger vision, in which large scale simulations, data-driven science, and in situ studies of atomic correlations combine to accelerate materials discovery and synthesis, based on the assembly of well-defined, prenucleated atomic correlations.

  15. Controlled synthesis of the tricontinuous mesoporous material IBN-9 and its carbon and platinum derivatives

    KAUST Repository

    Zhao, Yunfeng

    2011-08-23

    Controlled synthesis of mesoporous materials with ultracomplicated pore configurations is of great importance for both fundamental research of nanostructures and the development of novel applications. IBN-9, which is the only tricontinuous mesoporous silica with three sets of interpenetrating three-dimensional channel systems, appears to be an excellent model mesophase for such study. The extensive study of synthesis space diagrams proves mesophase transition among the cylindrical MCM-41, tricontinuous IBN-9 and bicontinuous MCM-48, and also allows a more precise control of phase-pure synthesis. On the other hand, rational design of structure-directing agents offers a possibility to extend the synthesis conditions of IBN-9, as well as tailor its pore size. Moreover, an unprecedented helical structure consisting of twisted 3-fold interwoven mesoporous channels is reported here for the first time. The unique tricontinuous mesostructure of IBN-9 has been well-replicated by other functional materials (e.g., carbon and platinum) via a "hard- templating" synthesis route. The obtained carbon material possesses large surface area (∼1900 m2/g), high pore volume (1.56 cm 3/g), and remarkable gas adsorption capability at both cryogenic temperatures and room temperature. The platinum material has an ordered mesostructure composed of highly oriented nanocrystals. © 2011 American Chemical Society.

  16. Synthesis, Properties and Mineralogy of Important Inorganic Materials

    DEFF Research Database (Denmark)

    Warner, Terence Edwin

    chosen so as to illustrate the large variety of physico-chemical properties encountered in inorganic materials, and to provide practical experience covering a wide range of preparative methods, with an emphasis on high-temperature techniques. The majority of the materials described in the book relate...... in extending their repertoire of teaching material into the realms of high-temperature synthesis. It is also of interest to professional chemists, physicists, materials scientists and technologists, ceramicists, mineralogists, geologists, geochemists, archaeologists, metallurgists, engineers, and non......-specialists, who are interested in learning more about how technological ceramic materials and artificial minerals are made. Finally, the author assumes that the reader is familiar with the basic principles and concepts of materials chemistry (or at least has access to such knowledge), such as; thermodynamic...

  17. SYNTHESIS AND CHARACTERIZATION OF ADVANCED MAGNETIC MATERIALS

    Energy Technology Data Exchange (ETDEWEB)

    Monica Sorescu

    2004-09-22

    The work described in this grant report was focused mainly on the properties of novel magnetic intermetallics. In the first project, we synthesized several 2:17 intermetallic compounds, namely Nd{sub 2}Fe{sub 15}Si{sub 2}, Nd{sub 2}Fe{sub 15}Al{sub 2}, Nd{sub 2}Fe{sub 15}SiAl and Nd{sub 2}Fe{sub 15}SiMn, as well as several 1:12 intermetallic compounds, such as NdFe{sub 10}Si{sub 2}, NdFe{sub 10}Al{sub 2}, NdFe{sub 10}SiAl and NdFe{sub 10}MnAl. In the second project, seven compositions of Nd{sub x}Fe{sub 100-x-y}B{sub y} ribbons were prepared by a melt spinning method with Nd and B content increasing from 7.3 and 3.6 to 11 and 6, respectively. The alloys were annealed under optimized conditions to obtain a composite material consisting of the hard magnetic Nd{sub 2}Fe{sub 14}B and soft magnetic {alpha}-Fe phases, typical of a spring magnet structure. In the third project, intermetallic compounds of the type Zr{sub 1}Cr{sub 1}Fe{sub 1}T{sub 0.8} with T = Al, Co and Fe were subjected to hydrogenation. In the fourth project, we performed three crucial experiments. In the first experiment, we subjected a mixture of Fe{sub 3}O{sub 4} and Fe (80-20 wt %) to mechanochemical activation by high-energy ball milling, for time periods ranging from 0.5 to 14 hours. In the second experiment, we ball-milled Fe{sub 3}O{sub 4}:Co{sup 2+} (x = 0.1) for time intervals between 2.5 and 17.5 hours. Finally, we exposed a mixture of Fe{sub 3}O{sub 4} and Co (80-20 wt %) to mechanochemical activation for time periods ranging from 0.5 to 10 hours. In all cases, the structural and magnetic properties of the systems involved were elucidated by X-ray diffraction (XRD), Moessbauer spectroscopy and hysteresis loop measurements. The four projects resulted in four papers, which were published in Intermetallics, IEEE Transactions on Magnetics, Journal of Materials Science Letters and Materials Chemistry and Physics. The contributions reveal for the first time in literature the effect of

  18. Synthesis and Materials Design for Heteroanion Compounds

    Science.gov (United States)

    Machida, K.

    2011-02-01

    Oxynitride phosphors, SrSi2O2N2:Eu2+ were synthesized through a conventional solid state reaction between Sr2SiO4:Eu2+ precursor and Si3N4 by using NH4Cl flux, and their luminescence properties were characterized from a viewpoint of the ionic and covalent bond natures as the "heteroanion compound" containing O2- and N3- anions. The structural framework of host lattice is constructed by covalently bonded layers of SiON3 units, suggesting that the rearrangement of O2- and N3- anions effectively takes place between isolated SiO44-anions of the Sr2SiO4:Eu2+ precursor and SiN4 units of the Si3N4 raw material. Furthermore, the layered structure consisting of (Si2O2N2)n2n- polyanions as tightly connected by Si-N-Si covalent bonds depresses the lattice vibration of Sr(Eu)-O or Si-O bond, so that the temperature quenching effect is lowered to give the intense emission for LED-based illumination lamps.

  19. Synthesis and Materials Design for Heteroanion Compounds

    International Nuclear Information System (INIS)

    Machida, K

    2011-01-01

    Oxynitride phosphors, SrSi 2 O 2 N 2 :Eu 2+ were synthesized through a conventional solid state reaction between Sr 2 SiO 4 :Eu 2+ precursor and Si 3 N 4 by using NH 4 Cl flux, and their luminescence properties were characterized from a viewpoint of the ionic and covalent bond natures as the 'heteroanion compound' containing O 2- and N 3- anions. The structural framework of host lattice is constructed by covalently bonded layers of SiON 3 units, suggesting that the rearrangement of O 2- and N 3- anions effectively takes place between isolated SiO4 4- anions of the Sr 2 SiO 4 :Eu 2+ precursor and SiN 4 units of the Si 3 N 4 raw material. Furthermore, the layered structure consisting of (Si 2 O 2 N 2 )n 2n- polyanions as tightly connected by Si-N-Si covalent bonds depresses the lattice vibration of Sr(Eu)-O or Si-O bond, so that the temperature quenching effect is lowered to give the intense emission for LED-based illumination lamps.

  20. Synthesis of Zeolite Materials for Noble Gas Separation

    International Nuclear Information System (INIS)

    Achey, R.; Rivera, O.; Wellons, M.; Hunter, D.

    2017-01-01

    Microporous zeolite adsorbent materials are widely used as a medium for separating gases. Adsorbent gas separation systems can run at ambient temperature and require minimal pressure to flow the input gas stream across the adsorbent bed. This allows for low energy consumption relative to other types of separation systems. Specific zeolites also have a high capacity and selectivity for the gases of interest, leading to compact and efficient separation systems. These characteristics are particularly advantageous for the application of signatures detection for non-proliferation, which often requires portable systems with low power draw. Savannah River National Laboratory currently is the leader in using zeolites for noble gas sampling for non-proliferation detection platforms. However, there is a constant customer need for improved sampling capabilities. Development of improved zeolite materials will lead to improved sampling technology. Microwave-assisted and conventional hydrothermal synthesis have been used to make a variety of zeolites tailored for noble gas separation. Materials characterization data collected in this project has been used to help guide the synthesis of improved zeolite materials. Candidate materials have been down-selected based on highest available surface area, maximum overall capacity for gas adsorption and highest selectivity. The creation of improved adsorbent materials initiated in this project will lead to development of more compact, efficient and effective noble gas collectors and concentrators. The work performed in this project will be used as a foundation for funding proposals for further material development as well as possible industrial applications.

  1. Synthesis of Zeolite Materials for Noble Gas Separation

    Energy Technology Data Exchange (ETDEWEB)

    Achey, R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Rivera, O. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Wellons, M. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hunter, D. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-10-02

    Microporous zeolite adsorbent materials are widely used as a medium for separating gases. Adsorbent gas separation systems can run at ambient temperature and require minimal pressure to flow the input gas stream across the adsorbent bed. This allows for low energy consumption relative to other types of separation systems. Specific zeolites also have a high capacity and selectivity for the gases of interest, leading to compact and efficient separation systems. These characteristics are particularly advantageous for the application of signatures detection for non-proliferation, which often requires portable systems with low power draw. Savannah River National Laboratory currently is the leader in using zeolites for noble gas sampling for non-proliferation detection platforms. However, there is a constant customer need for improved sampling capabilities. Development of improved zeolite materials will lead to improved sampling technology. Microwave-assisted and conventional hydrothermal synthesis have been used to make a variety of zeolites tailored for noble gas separation. Materials characterization data collected in this project has been used to help guide the synthesis of improved zeolite materials. Candidate materials have been down-selected based on highest available surface area, maximum overall capacity for gas adsorption and highest selectivity. The creation of improved adsorbent materials initiated in this project will lead to development of more compact, efficient and effective noble gas collectors and concentrators. The work performed in this project will be used as a foundation for funding proposals for further material development as well as possible industrial applications.

  2. Synthesis of material microporous using raw materials alternative as a source of silica and alumina

    International Nuclear Information System (INIS)

    Santos, E.A.; Silva, T.L.

    2014-01-01

    Synthetic zeolites have important properties of a technological viewpoint. Thus, this work aims at the use of natural raw materials such as kaolin waste and wood ash in order to produce these microporous materials. The starting materials were characterized by X-ray diffraction (XRD) and spectroscopy, X-ray fluorescence (XRF); the phases formed as synthesis products were identified by XRD and gravimetric and differential thermal analysis (DTA/TG). Hydrothermal synthesis took place by mixing the raw materials in stoichiometrically calculated batches with NaOH (3M) at 90 °C and time of 6, 20, 24 and 48 hours. The results show the formation of phases of type zeolite A and sodalite, demonstrating the raw materials be an efficient and low cost alternative to producing microporous materials. (author)

  3. Cermet materials prepared by combustion synthesis and metal infiltration

    Science.gov (United States)

    Holt, Joseph B.; Dunmead, Stephen D.; Halverson, Danny C.; Landingham, Richard L.

    1991-01-01

    Ceramic-metal composites (cermets) are made by a combination of self-propagating high temperature combustion synthesis and molten metal infiltration. Solid-gas, solid-solid and solid-liquid reactions of a powder compact produce a porous ceramic body which is infiltrated by molten metal to produce a composite body of higher density. AlN-Al and many other materials can be produced.

  4. Nanoporous ionic organic networks: from synthesis to materials applications

    OpenAIRE

    Sun, Jian-Ke; Antonietti, Markus; Yuan, Jiayin

    2016-01-01

    The past decade has witnessed rapid progress in the synthesis of nanoporous organic networks or polymer frameworks for various potential applications. Generally speaking, functionalization of porous networks to add extra properties and enhance materials performance could be achieved either during the pore formation (thus a concurrent approach) or by post-synthetic modification (a sequential approach). Nanoporous organic networks which include ion pairs bound in a covalent manner are of specia...

  5. Radiation synthesis of the nano-scale materials

    Energy Technology Data Exchange (ETDEWEB)

    Yonghong, Ni; Zhicheng, Zhang; Xuewu, Ge; Xiangling, Xu [Department of Applied Chemistry, Univ. of Science and Technology of China, Hefei (China)

    2000-03-01

    Some recent research jobs on fabricating the nano-scale materials via {gamma}-irradiation in our laboratory are simply summarized in this paper. The main contents contain four aspects: (1) the preparation of metal alloy - powders; (2) the fabrication of polymer -metal nano-composites in aqueous solution, micro-emulsion and emulsion systems; (3) the synthesis of metal sulfide nano-particles and (4) the preparation of the ordered nano-structure materials. The corresponding preparation processes are also simply described. (author)

  6. Radiation synthesis of the nano-scale materials

    International Nuclear Information System (INIS)

    Ni Yonghong; Zhang Zhicheng; Ge Xuewu; Xu Xiangling

    2000-01-01

    Some recent research jobs on fabricating the nano-scale materials via γ-irradiation in our laboratory are simply summarized in this paper. The main contents contain four aspects: (1) the preparation of metal alloy - powders; (2) the fabrication of polymer -metal nano-composites in aqueous solution, micro-emulsion and emulsion systems; (3) the synthesis of metal sulfide nano-particles and (4) the preparation of the ordered nano-structure materials. The corresponding preparation processes are also simply described. (author)

  7. Si- and Sn-containing SiOCN-based nanocomposites as anode materials for lithium ion batteries. Synthesis, thermodynamic characterization and modeling

    Energy Technology Data Exchange (ETDEWEB)

    Rohrer, Jochen; Albe, Karsten [Technische Univ. Darmstadt (Germany). Materialmodellierung; Vrankovic, Dragoljub; Riedel, Ralf; Graczyk-Zajac, Magdalena [Technische Univ. Darmstadt (Germany). Disperse Feststoffe; Cupid, Damian; Seifert, Hans J. [Karlsruher Institut fuer Technologie, Eggenstein-Leopoldshafen (Germany). IAM - Angewandte Werkstoffphysik

    2017-11-15

    Novel nanocomposites consisting of silicon/tin nanoparticles (n-Si/n-Sn) embedded in silicon carbonitride (SiCN) or silicon oxycarbide (SiOC) ceramic matrices are investigated as possible anode materials for Li-ion batteries. The goal of our study is to exploit the large mass specific capacity of Si/Sn (3 579 mAh g{sup -1}/994 mAh g{sup -1}), while avoiding rapid capacity fading due to the large volume changes of Si/Sn during Li insertion. We show that a large amount (∝30-40 wt.%) of disordered carbon phase is dispersed within the SiOC/SiCN matrix and stabilizes the Si/Sn nanoparticles with respect to extended reversible lithium ion storage. Silicon nanocomposites are prepared by mixing of a polymeric precursor with commercial and ''home-synthesized'' crystalline and amorphous silicon. Tin nanocomposites, in contrast, are prepared using a single precursor approach, which allows the in-situ generation of Sn nanoparticles homogeneously dispersed within the SiOC host. The best electrochemical stability along with capacities of 600 - 700 mAh g{sup -1} is obtained when amorphous/porous silicon is used. Mechanisms contributing to the increase of storage capacity and the cycle stability are clarified by analyzing elemental composition, local solid-state structures, intercalation hosts and Li-ion mobility. Our work is supplemented by first-principles based atomistic modeling and thermochemical measurements.

  8. Global nuclear material control model

    International Nuclear Information System (INIS)

    Dreicer, J.S.; Rutherford, D.A.

    1996-01-01

    The nuclear danger can be reduced by a system for global management, protection, control, and accounting as part of a disposition program for special nuclear materials. The development of an international fissile material management and control regime requires conceptual research supported by an analytical and modeling tool that treats the nuclear fuel cycle as a complete system. Such a tool must represent the fundamental data, information, and capabilities of the fuel cycle including an assessment of the global distribution of military and civilian fissile material inventories, a representation of the proliferation pertinent physical processes, and a framework supportive of national or international perspective. They have developed a prototype global nuclear material management and control systems analysis capability, the Global Nuclear Material Control (GNMC) model. The GNMC model establishes the framework for evaluating the global production, disposition, and safeguards and security requirements for fissile nuclear material

  9. Aerospace Materials Process Modelling

    Science.gov (United States)

    1988-08-01

    Cooling Transformation diagram ( CCT diagram ) When a IT diagram is used in the heat process modelling, we suppose that a sudden cooling (instantaneous...processes. CE, chooses instead to study thermo-mechanical properties referring to a CCT diagram . This is thinked to be more reliable to give a true...k , mm-_____sml l ml A I 1 III 12.4 This determination is however based on the following approximations: i) A CCT diagram is valid only for the

  10. Hierarchical modeling of active materials

    International Nuclear Information System (INIS)

    Taya, Minoru

    2003-01-01

    Intelligent (or smart) materials are increasingly becoming key materials for use in actuators and sensors. If an intelligent material is used as a sensor, it can be embedded in a variety of structure functioning as a health monitoring system to make their life longer with high reliability. If an intelligent material is used as an active material in an actuator, it plays a key role of making dynamic movement of the actuator under a set of stimuli. This talk intends to cover two different active materials in actuators, (1) piezoelectric laminate with FGM microstructure, (2) ferromagnetic shape memory alloy (FSMA). The advantage of using the FGM piezo laminate is to enhance its fatigue life while maintaining large bending displacement, while that of use in FSMA is its fast actuation while providing a large force and stroke capability. Use of hierarchical modeling of the above active materials is a key design step in optimizing its microstructure for enhancement of their performance. I will discuss briefly hierarchical modeling of the above two active materials. For FGM piezo laminate, we will use both micromechanical model and laminate theory, while for FSMA, the modeling interfacing nano-structure, microstructure and macro-behavior is discussed. (author)

  11. Modelling of buffer material behaviour

    International Nuclear Information System (INIS)

    Boergesson, L.

    1988-12-01

    Some material models of smectite rich buffer material suited for nuclear waste isolation are accounted for in the report. The application of these models in finite element calculations of some scenarios and performance are also shown. The rock shear scenario has been closely studied with comparisons between calculated and measured results. Sensitivity analyses of the effect of changing the density of the clay and the rate of shear have been performed as well as one calculation using a hollow steel cylinder. Material models and finite element calculations of canister settlement, thermomechanical effects and swelling are also accounted for. The report shows the present state of the work to establish material models and calculation tools which can be used at the final design of the repository. (31 illustrations)

  12. Synthesis and self-assembly of complex hollow materials

    KAUST Repository

    Zeng, Hua Chun

    2011-01-01

    Hollow materials with interiors or voids and pores are a class of lightweight nanostructured matters that promise many future technological applications, and they have received significant research attention in recent years. On the basis of well-known physicochemical phenomena and principles, for example, several solution-based protocols have been developed for the general preparation of these complex materials under mild reaction conditions. This article is thus a short introductory review on the synthetic aspects of this field of development. The synthetic methodologies can be broadly divided into three major categories: (i) template-assisted synthesis, (ii) self-assembly with primary building blocks, and (iii) induced matter relocations. In most cases, both synthesis and self-assembly are involved in the above processes. Further combinations of these methodologies appear to be very important, as they will allow one to prepare functional materials at a higher level of complexity and precision. The synthetic strategies are introduced through some simple case studies with schematic illustrations. Salient features of the methods developed have been summarized, and some urgent issues of this field have also been indicated. © 2011 The Royal Society of Chemistry.

  13. Constitutive model for porous materials

    International Nuclear Information System (INIS)

    Weston, A.M.; Lee, E.L.

    1982-01-01

    A simple pressure versus porosity compaction model is developed to calculate the response of granular porous bed materials to shock impact. The model provides a scheme for calculating compaction behavior when relatively limited material data are available. While the model was developed to study porous explosives and propellants, it has been applied to a much wider range of materials. The early development of porous material models, such as that of Hermann, required empirical dynamic compaction data. Erkman and Edwards successfully applied the early theory to unreacted porous high explosives using a Gruneisen equation of state without yield behavior and without trapped gas in the pores. Butcher included viscoelastic rate dependance in pore collapse. The theoretical treatment of Carroll and Holt is centered on the collapse of a circular pore and includes radial inertia terms and a complex set of stress, strain and strain rate constitutive parameters. Unfortunately data required for these parameters are generally not available. The model described here is also centered on the collapse of a circular pore, but utilizes a simpler elastic-plastic static equilibrium pore collapse mechanism without strain rate dependence, or radial inertia terms. It does include trapped gas inside the pore, a solid material flow stress that creates both a yield point and a variation in solid material pressure with radius. The solid is described by a Mie-Gruneisen type EOS. Comparisons show that this model will accurately estimate major mechanical features which have been observed in compaction experiments

  14. Synthesis of microporous material faujasite-type from kaolin waste

    International Nuclear Information System (INIS)

    Hildebrando, E.A.; Valenzuela-Diaz, F.R.; Angelica, R.S.; Neves, R.F.

    2010-01-01

    Zeolite with structure faujasite was synthesized using kaolin waste from kaolin processing industries for paper coating as predominant source of silicon and aluminum; the starting material was characterized by XRF, XRD, DTA/TG, SEM, and products obtained by XRD and SEM. Synthesis in hydrothermal conditions occurred on autoclave and time-temperature effects, as well as the relationship Si/Al were considered. The results show that the methodology developed with the waste of calcined kaolin reacting at 90 deg C for 20 hours in an alkaline medium, in the presence of an additional source of silica was obtained zeolite Y as single phase present in the product. (author)

  15. Nanocrystalline functional materials and nanocomposites synthesis through aerosol routes

    Directory of Open Access Journals (Sweden)

    Milošević Olivera B.

    2003-01-01

    Full Text Available This paper represents the results of the design of functional nanocrystalline powders and nanocomposites using chemical reactions in aerosols. The process involves ultrasonic aerosol formation (mist generators with the resonant frequencies of 800 kHz, 1.7 and 2.5 MHz from precursor salt solutions and control over the aerosol decomposition in a high-temperature tubular flow reactor. During decomposition, the aerosol droplets undergo evaporation/drying, precipitation and thermolysis in a single-step process. Consequently, spherical, solid, agglomerate-free submicronic particles are obtained. The particle morphology, revealed as a composite structure consisting of primary crystallites smaller than 20 nm was analysed by several methods (XRD, DSC/DTA, SEM, TEM and discussed in terms of precursor chemistry and process parameters. Following the initial attempts, a more detailed aspect of nanocrystalline particle synthesis was demonstrated for the case of nanocomposites based on ZnO-MeO (MeO=Bi Cr+, suitable for electronic applications, as well as an yttrium-aluminum base complex system, suitable for phosphorus applications. The results imply that parts of the material structure responsible for different functional behaviour appear through in situ aerosol synthesis by processes of intraparticle agglomeration, reaction and sintering in the last synthesis stage.

  16. Shock-induced synthesis of high temperature superconducting materials

    Science.gov (United States)

    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.

  17. Modeling Non-Linear Material Properties in Composite Materials

    Science.gov (United States)

    2016-06-28

    Technical Report ARWSB-TR-16013 MODELING NON-LINEAR MATERIAL PROPERTIES IN COMPOSITE MATERIALS Michael F. Macri Andrew G...REPORT TYPE Technical 3. DATES COVERED (From - To) 4. TITLE AND SUBTITLE MODELING NON-LINEAR MATERIAL PROPERTIES IN COMPOSITE MATERIALS ...systems are increasingly incorporating composite materials into their design. Many of these systems subject the composites to environmental conditions

  18. Synthesis of Novel Mesoporous Silica Materials with Hierarchical Pore Structures

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Suk Bon; Choi, Wang Kyu; Choi, Byung Seon; Moon, Jei Kwon [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2012-05-15

    Porous materials with various pore sizes in the range of micropore (< 2 nm), mesopore (2-50 nm), and macropore (> 50 nm) are attractive due to their many emerging applications such as catalysts, separation systems, and low dielectric constant materials. The discovery of new M41S mesoporous silica families with pore sizes larger than 2 nm in diameter in 1992 extended the applications into much wider pore ranges, bringing in a new prosperous era in porous material research. The synthesis of these silica materials has been mainly accomplished through a self-assembly between surfactant molecules and inorganic species under various pH conditions. Recently, core-shell nanoparticles with a silica core and mesoporous shell under basic conditions were synthesized using the silica nanoparticles as a core, and a silica precursor (TEOS) and cationic surfactant (CTABr) as a material for the formation of the mesoporous shell. The resultant materials were very monodispersive in size and showed a narrow pore size distribution in the range of ca 2-3 nm in diameter, depending on the alkyl-chain length of the surfactants used. In this work, the mesoporous shell coated-fumed silicas (denoted as MS M-5s) were synthesized by using fumed silica instead of the silica nanoparticle as a core based on previous reports. Also, the structural properties of the MS M-5s such as the specific surface area and pore volume were easily controlled by varying the amount of the silica precursor and surfactant. The resultant materials exhibited a BET surface area of ca 279-446 m{sup 2}/g and total pore volume of ca 0.64-0.74 cm{sup 3}/g and showed a narrow pore size distribution (PSD) due to the removal of the organic surfactant molecules

  19. Synthesis, Characterization and Application of Multiscale Porous Materials

    Energy Technology Data Exchange (ETDEWEB)

    Hussami, Linda

    2010-07-01

    This thesis work brings fresh insights and improved understanding of nano scale materials through introducing new hybrid composites, 2D hexagonal in MCM-41 and 3D random interconnected structures of different materials, and application relevance for developing fields of science, such as fuel cells and solar cells. New types of porous materials and organometallic crystals have been prepared and characterized in detail. The porous materials have been used in several studies: as hosts to encapsulate metal-organic complexes; as catalyst supports and electrode materials in devices for alternative energy production. The utility of the new porous materials arises from their unique structural and surface chemical characteristics as demonstrated here using various experimental and theoretical approaches. New single crystal structures and arene-ligand exchange properties of f-block elements coordinated to ligand arene and halogallates are described in Paper I. These compounds have been incorporated into ordered 2D-hexagonal MCM-41 and polyhedral silica nano foam (PNF-SiO{sub 2}) matrices without significant change to the original porous architectures as described in Paper II and III. The resulting inorganic/organic hybrids exhibited enhanced luminescence activity relative to the pure crystalline complexes. A series of novel polyhedral carbon nano foams (PNF-C's) and inverse foams were prepared by nano casting from PNF-SiO{sub 2}'s. These are discussed in Paper IV. The synthesis conditions of PNF-C's were systematically varied as a function of the filling ratio of carbon precursor and their structures compared using various characterization methods. The carbonaceous porous materials were further tested in Paper V and VI as possible catalysts and catalyst supports in counter- and working electrodes for solar- and fuel cell applications

  20. Synthesis and characterization of ruthenium-decorated nanoporous platinum materials

    International Nuclear Information System (INIS)

    Peng Xinsheng; Koczkur, Kallum; Chen, Aicheng

    2007-01-01

    We report on the synthesis of novel three-dimensional nanoporous Pt-Ru bimetallic networks by decorating nanoporous Pt networks with Ru using a hydrothermally assisted precipitating process. Scanning electron microscopy (SEM) and energy dispersive x-ray spectroscopy (EDS) were used to characterize the morphology and the composition of the nanoporous Pt-Ru networks formed. X-ray diffraction analysis confirmed that, after protected annealing treatment, Pt-Ru bimetallic material was formed. The electrocatalytic activity of the synthesized nanoporous Pt-Ru networks was characterized using electrochemical oxidation of methanol as a probe. The electrocatalytic activity of the nanoporous Pt networks significantly increases with the increments of decorated Ru and reaches the highest value with 41% of Ru. The peak current of methanol oxidation on the nanoporous Pt-Ru(41%) bimetallic networks is over 180% higher than that on the nanoporous Pt networks without Ru decoration. This is very desirable for fuel cell development and electrochemical sensor design

  1. Synthesis and characterization of new polyamino-cyclodextrin materials.

    Science.gov (United States)

    Lo Meo, Paolo; D'Anna, Francesca; Gruttadauria, Michelangelo; Riela, Serena; Noto, Renato

    2012-01-10

    With the aim of the synthesis of chemically modified cyclodextrins bearing polyamine pendant groups, potentially useful as capping agents for the preparation of nanosized metal systems or as auxiliaries for gene transfection, the reaction between the heptakis-(6-iodo)-(6-deoxy)-β-cyclodextrin and various polyamines has been explored. This synthetic approach allows obtaining materials constituted by mixtures of cyclodextrins, having different degrees of substitution, which were satisfactorily characterized by means of various complementary techniques (ESI-MS, NMR, potentiometric titration). The products obtained were successfully subjected to preliminary tests for their binding abilities towards suitable organic guests and as capping agents for the preparation of stable silver nanoparticles. Copyright © 2011 Elsevier Ltd. All rights reserved.

  2. Plasma synthesis of hard materials with energetic ions

    International Nuclear Information System (INIS)

    Monteiro, Othon R.

    1999-01-01

    Recent developments in plasma synthesis of hard materials using metal plasma immersion ion implantation and deposition are described. We have produced and characterized a variety of films including doped and undoped DLC (diamond-like carbon) and metal carbides. By using multiple plasma sources operated either synchronously or asynchronously, different metal plasma species can be either blended or linked so as to form mixed-composition films or multilayer structures, and by control of the depositing ion energy, interfaces can be made sharp or graded and the film morphology and microstructure can be widely tailored. Plasma compositional uniformity is important to produce homogeneous films, and therefore effective mixing of plasma streams produced by the filtered cathodic vacuum arcs is very important. Specific systems described here include amorphic diamond, and TiC. We outline the deposition technique employed in this investigation, and summarize the results of the characterization of the films

  3. Photonic band gap materials: design, synthesis, and applications

    International Nuclear Information System (INIS)

    John, S.

    2000-01-01

    Full text: Unlike semiconductors which facilitate the coherent propagation of electrons, photonic band gap (PBG) materials execute their novel functions through the coherent localization of photons. I review and discuss our recent synthesis of a large scale three-dimensional silicon photonic crystal with a complete photonic band gap near 1.5 microns. When a PBG material is doped with impurity atoms which have an electronic transition that lies within the gap, spontaneous emission of light from the atom is inhibited. Inside the gap, the photon forms a bound state to the atom. Outside the gap, radiative dynamics in the colored vacuum is highly non Markovian. I discuss the influence of these memory effects on laser action. When spontaneous emission is absent, the next order radiative effect (resonance dipole dipole interaction between atoms) must be incorporated leading to anomalous nonlinear optical effects which occur at a much lower threshold than in ordinary vacuum. I describe the collective switching of two-level atoms near a photonic band edge, by external laser field, from a passive state to one exhibiting population inversion. This effect is forbidden in ordinary vacuum. However, in the context of a PBG material, this effect may be utilized for an all-optical transistor. Finally, I discuss the prospects for a phase sensitive, single atom quantum memory device, onto which information may be written by an external laser pulse

  4. Tuned apatitic materials: Synthesis, characterization and potential antimicrobial applications

    Science.gov (United States)

    Fierascu, Irina; Fierascu, Radu Claudiu; Somoghi, Raluca; Ion, Rodica Mariana; Moanta, Adriana; Avramescu, Sorin Marius; Damian, Celina Maria; Ditu, Lia Mara

    2018-04-01

    Inorganic antimicrobial materials can be viable for multiple applications (related to its use for new buildings with special requirements related to microbiological loading, such as hospital buildings and for consolidation of cultural heritage constructions); also the use of substituted hydroxyapatites for protection of stone artefacts against environmental factors (acidic rain) and biodeterioration it's an option to no longer use of toxic substances. This paper presents methods of synthesis and characterization of the material from the point of view of the obtained structures and final applications. The materials were characterized in terms of composition and morphology (using X-ray Diffraction, X-ray Fluorescence, Inductively coupled plasma-atomic emission spectrometry, Fourier Transform Infrared Spectroscopy, X-ray Photoelectron Spectroscopy, Surface area and pore size determination). Antimicrobial activity was tested against filamentous fungi strains and pathogenic bacteria strains, using both spot on lawn qualitative method (on agar medium) and serial microdilution quantitative method (in broth medium). Further, it was evaluated the anti-biofilm activity of the tested samples toward the most important microbial strains implicated in biofilm development, using crystal violet stained biofilms microtiter assay, followed by spectrophotometric quantitative evaluation.

  5. Modelling Hospital Materials Management Processes

    Directory of Open Access Journals (Sweden)

    Raffaele Iannone

    2013-06-01

    integrated and detailed analysis and description model for hospital materials management data and tasks, which is able to tackle information from patient requirements to usage, from replenishment requests to supplying and handling activities. The model takes account of medical risk reduction, traceability and streamlined processes perspectives. Second, the paper translates this information into a business process model and mathematical formalization.The study provides a useful guide to the various relevant technology‐related, management and business issues, laying the foundations of an efficient reengineering of the supply chain to reduce healthcare costs and improve the quality of care.

  6. Controller Synthesis using Qualitative Models and Constraints

    OpenAIRE

    Ramamoorthy, Subramanian; Kuipers, Benjamin J

    2004-01-01

    Many engineering systems require the synthesis of global behaviors in nonlinear dynamical systems. Multiple model approaches to control design make it possible to synthesize robust and optimal versions of such global behaviors. We propose a methodology called Qualitative Heterogeneous Control that enables this type of control design. This methodology is based on a separation of concerns between qualitative correctness and quantitative optimization. Qualitative sufficient conditions are derive...

  7. Material synthesis and evaluation of metrological characteristics of potassium fluozirconate certified reference material

    Directory of Open Access Journals (Sweden)

    D. G. Lisienko

    2016-01-01

    Full Text Available The relevance of the study. For metrological support of control methods for composition ofpotassium fluozirconate, used in the production of metallic zirconium, applied in various technical fields, including nuclear power, electronics, chemical engineering. The purpose: development of synthesis technology, and determination of metrological characteristics of certified reference material for composition ofpotassium fluozirconate (set, intended for metrological support of measuring element mass fraction: hafnium (Hf, silicon (Si, iron (Fe, aluminium (Al, chromium (Cr, tin (Sn, titanium (Ti in potassium fluozirconate. Research methods: X-ray diffraction, differential scanning colorimetry, thermogravimetric analysis, atomic-emission spectral analysis with arc excitation, mass spectral analysis, X-ray fluorescence analysis. Results. As a result of research a set of certified reference materials for composition of potassium fluozirconate is developed and produced. The CRM type is approved by Federal Agency on Technical Regulating and Metrology and registered in State Register of Approved Reference Material Types under number GSO 10593-2015.

  8. Synthesis by plasma of polymer-metal materials

    International Nuclear Information System (INIS)

    Fernandez R, G.

    2004-01-01

    The objective of this work is the design of an experimental set-up to synthesize polymer- metal composites by plasma with versatility in the conditions of synthesis. The main components are a vacuum system capable to reach up to 10 -2 mbar and valves and accessories to control the pressure in the system. In order to generate the electrical discharges and the plasma, an electrical circuit with an inductive connection at 13.56 MHz of frequency was constructed. The electric field partially ionizes the reactor atmosphere where the polymer-metal composites were synthesized. The reactor has two metallic electrodes, one in front of the other, where the particles electrically charged collide against the electrodes producing ablation on them. The polymer-metal composites were synthesized by means of an inductive connection at 13.56 MHz. Aniline, 3-chlorine-ethylene and electrodes of silver (Ag) and copper (Cu) were used in a cylindrical reactor coupled with an external coil to generate glow discharges. The average pressures were 6.15 X 10 -1 and 5.2 X 10 -1 mbar for the synthesis of Poly aniline (P An) and Poly chloroethylene (PE-CI), respectively. The synthesis was performed during 60 and 180 minutes for P An and PE-CI, respectively. The polymers were formed, as films, with an average thickness of 6.42 μm for P An and, in the case of PE-CI, with an approximately growing rate of 14 ηm/W. The power in the syntheses was 30, 50, 70 and 90 W for P An and 50, 100, 120, 140 170, and 200 W for PE-CI. The characterization of the polymer-metal composites was done by energy dispersive spectroscopy to study the composition and the relation of the elements involved in the synthesis. The morphology of the films was studied by means of scanning electron microscopy. The infrared analysis (IR) was done to study the chemicals bonds and the structure of these polymers. Another important study in these materials was the behavior of the electrical conductivity (σ), which was complemented

  9. Synthesis of Conductive Polymeric Nanocomposites for Applications in Responsive Materials

    Science.gov (United States)

    Chavez, Jessica

    concentration as well as the extension of the reaction time. The overall interaction between the conductive polymer and the commercial fibers showed that the conductive polymer was physically adsorbed to the commercial fiber. This physical adsorption caused a decrease in conductive efficiency as a function of repeated washes because the weak intermolecular forces between the conductive polymer and the commercial fiber. This led to the synthesis of conductive films and nanofibers by integrating the conductive polymers directly into a cellulose acetate matrix. The voltage efficiency of the conductive films was lower compared to the coated commercial fiber nanocomposites. However, the conductive material generated greater lux values compared to the coated commercial fiber nanocomposites. Theses conductive materials can be applied to applications in both the medical field and water filtration. The conductive films can be used to create a sensor based system that can trigger a sensor to signify when bandages used for wound management need to be changed. The conductive nanofibers can be used in water filtration as a means of electroplating metals ions from contaminated water. Overall, the synthesis of these conductive materials can be applicable for responsive materials.

  10. Synthesis of phthalocyanine doped sol-gel materials

    Science.gov (United States)

    Dunn, Bruce

    1993-01-01

    The synthesis of sol-gel silica materials doped with three different types of metallophthalocyanines has been studied. Homogeneous materials of good optical quality were prepared and the first optical limiting measurements of dyes in sol-gel hosts were carried out. The properties of these solid state limiters are similar to limiters based on phthalocyanine (Pc) in solution. Sol-gel silica materials containing copper, tin and germanium phthalocyanines were investigated. The initial step in all cases was to prepare silica sols by the sonogel method using tetramethoxy silane (TMOS), HCl and distilled water. Thereafter, the synthesis depended upon the specific Pc and its solubility characteristics. Copper phthalocyanine tetrasulfonic acid tetra sodium salt (CuPc4S) is soluble in water and various doping levels (1 x 10 (exp -4) M to 1 x 10 (exp -5) M) were added to the sol. The group IV Pc's, SnPc(OSi(n-hexyl)3)2 and GePc(OSi(n-hexyl)3)2, are insoluble in water and the process was changed accordingly. In these cases, the compounds were dissolved in THF and then added to the sol. The Pc concentration in the sol was 2 x 10(exp -5)M. The samples were then aged and dried in the standard method of making xerogel monoliths. Comparative nanosecond optical limiting experiments were performed on silica xerogels that were doped with the different metallophthalocyanines. The ratio of the net excited state absorption cross section (sigma(sub e)) to the ground state cross section (sigma(sub g)) is an important figure of merit that is used to characterize these materials. By this standard the SnPc sample exhibits the best limiting for the Pc doped sol-gel materials. Its cross section ratio of 19 compares favorably with the value of 22 that was measured in toluene. The GePc materials appear to not be as useful as those containing SnPc. The GePc doped solids exhibit a higher onset energy (2.5 mj and lower cross section ratio, 7. The CuPc4S sol-gel material has a still lower cross

  11. Individualized Pixel Synthesis and Characterization of Combinatorial Materials Chips

    Directory of Open Access Journals (Sweden)

    Xiao-Dong Xiang

    2015-06-01

    Full Text Available Conventionally, an experimentally determined phase diagram requires studies of phase formation at a range of temperatures for each composition, which takes years of effort from multiple research groups. Combinatorial materials chip technology, featuring high-throughput synthesis and characterization, is able to determine the phase diagram of an entire composition spread of a binary or ternary system at a single temperature on one materials library, which, though significantly increasing efficiency, still requires many libraries processed at a series of temperatures in order to complete a phase diagram. In this paper, we propose a “one-chip method” to construct a complete phase diagram by individually synthesizing each pixel step by step with a progressive pulse of energy to heat at different temperatures while monitoring the phase evolution on the pixel in situ in real time. Repeating this process pixel by pixel throughout the whole chip allows the entire binary or ternary phase diagram to be mapped on one chip in a single experiment. The feasibility of this methodology is demonstrated in a study of a Ge-Sb-Te ternary alloy system, on which the amorphous-crystalline phase boundary is determined.

  12. Ultrasound-assisted synthesis and processing of carbon materials

    Science.gov (United States)

    Fortunato, Maria E.

    2011-12-01

    Part I: Porous carbons are of interest in many applications because of their high surface areas and other physicochemical properties, and much effort has been directed towards developing new methods for controlling the porosity of carbons. Ultrasonic spray pyrolysis (USP) is an aerosol method suitable for large-scale, continuous synthesis of materials. Ultrasound is used to create aerosol droplets of a precursor solution which serve as micron-sized spherical reactors for materials synthesis. This work presents a precursor system for the template-free USP synthesis of porous carbons using low-cost precursors that do not evolve or require hazardous chemicals: sucrose was used as the carbon source, and sodium carbonate, sodium bicarbonate, or sodium nitrate was added as a decomposition catalyst and porogen. The USP carbons had macroporous interiors and microporous shells with surface areas as high as 800 m2/g and a narrow pore size distribution. It was determined that the interior porosity was a result of the gas evolution from salt decomposition and not from the presence of a salt template. Porous carbon is frequently used as a catalyst support because it provides high surface area and it is chemically and physically stable under many anoxic reaction conditions. Typically, the preparation of supported catalysts requires multiple steps for carbonization and metal impregnation. In this work, iron-impregnated porous carbon microspheres (Fe-C) were prepared by a one-step USP process by incorporating both the carbon and metal sources into the precursor solution. Carbonization, pore formation, metal impregnation, and metal activation occurred simultaneously to produce Fe-C materials with surface areas as high as 800 m2/g and up to 10 wt% Fe incorporated as nanoparticles carbon support. Part II: The effects of high intensity ultrasound arise from acoustic cavitation: the formation, growth, and collapse of bubbles in a liquid. Bubble collapse produces intense localized

  13. Nanoporous ionic organic networks: from synthesis to materials applications.

    Science.gov (United States)

    Sun, Jian-Ke; Antonietti, Markus; Yuan, Jiayin

    2016-11-21

    The past decade has witnessed rapid progress in the synthesis of nanoporous organic networks or polymer frameworks for various potential applications. Generally speaking, functionalization of porous networks to add extra properties and enhance materials performance could be achieved either during the pore formation (thus a concurrent approach) or by post-synthetic modification (a sequential approach). Nanoporous organic networks which include ion pairs bound in a covalent manner are of special importance and possess extreme application profiles. Within these nanoporous ionic organic networks (NIONs), here with a pore size in the range from sub-1 nm to 100 nm, we observe a synergistic coupling of the electrostatic interaction of charges, the nanoconfinement within pores and the addressable functional units in soft matter resulting in a wide variety of functions and applications, above all catalysis, energy storage and conversion, as well as environment-related operations. This review aims to highlight the recent progress in this area, and seeks to raise original perspectives that will stimulate future advancements at both the fundamental and applied level.

  14. Up-Scaled Supercritical Flow Synthesis of Hybrid Materials

    DEFF Research Database (Denmark)

    Hellstern, Henrik Christian; Becker, Jacob; Hald, Peter

    A new, up-scaled supercritical flow synthesis apparatus is currently under construction in Aarhus. A module based system allows for a range of parameter studies with improved parameter control. The dual-reactor setup enables both single phase and core-shell nanoparticle synthesis, and the large...

  15. The effect of reactor geometry on the synthesis of graphene materials in plasma jets

    Science.gov (United States)

    Shavelkina, M. B.; Amirov, R. H.; Shatalova, T. B.

    2017-05-01

    The possibility of synthesis of graphene and graphane (hydrogenated graphene) using the decomposition of hydrocarbons by thermal plasma has been investigated. Investigations of the influence of the plasma-forming gas on the efficiency of synthesis and the morphology of graphene materials were carried out. The synthesis products have been characterized by the methods of scanning microscopy, Raman spectroscopy and thermal analysis. It is found that the morphology of graphene materials is affected by the geometry of the reactor. It was demonstrated that the obtained graphene materials are uniformly distributed in the volume of plastic based on cyanate ester resins under mixing.

  16. HYPERELASTIC MODELS FOR GRANULAR MATERIALS

    Energy Technology Data Exchange (ETDEWEB)

    Humrickhouse, Paul W; Corradini, Michael L

    2009-01-29

    A continuum framework for modeling of dust mobilization and transport, and the behavior of granular systems in general, has been reviewed, developed and evaluated for reactor design applications. The large quantities of micron-sized particles expected in the international fusion reactor design, ITER, will accumulate into piles and layers on surfaces, which are large relative to the individual particle size; thus, particle-particle, rather than particle-surface, interactions will determine the behavior of the material in bulk, and a continuum approach is necessary and justified in treating the phenomena of interest; e.g., particle resuspension and transport. The various constitutive relations that characterize these solid particle interactions in dense granular flows have been discussed previously, but prior to mobilization their behavior is not even fluid. Even in the absence of adhesive forces between particles, dust or sand piles can exist in static equilibrium under gravity and other forces, e.g., fluid shear. Their behavior is understood to be elastic, though not linear. The recent “granular elasticity” theory proposes a non-linear elastic model based on “Hertz contacts” between particles; the theory identifies the Coulomb yield condition as a requirement for thermodynamic stability, and has successfully reproduced experimental results for stress distributions in sand piles. The granular elasticity theory is developed and implemented in a stand- alone model and then implemented as part of a finite element model, ABAQUS, to determine the stress distributions in dust piles subjected to shear by a fluid flow. We identify yield with the onset of mobilization, and establish, for a given dust pile and flow geometry, the threshold pressure (force) conditions on the surface due to flow required to initiate it. While the granular elasticity theory applies strictly to cohesionless granular materials, attractive forces are clearly important in the interaction of

  17. Synthesis of new Schiff bases as materials for the design of ...

    African Journals Online (AJOL)

    Synthesis of new Schiff bases as materials for the design of photovoltaics cells. ... We describe the synthesis of new organic Schiff bases chromophores 5 containing a rhodanine-3- acetic as electron accepteur moiety. Imines 3 were obtained by a condensation reaction from a lead molecule, the aminothiazolinethione 1 with ...

  18. Synthesis and characterization of inverse spinels, intercalation materials for Li-ion batteries

    NARCIS (Netherlands)

    Van Landschoot, N.

    2006-01-01

    Chapter 2 describes the solid-state synthesis of LiNiVO4 and LiCoVO4. The materials are prepared at 800C and are phase pure, as shown by X-ray diffraction and have the inverse spinel structure. Due to the solid-state synthesis the particle size is quite large and the particle size distribution is

  19. Synthesis, Transfer, and Characterization of Nanoscale 2-Dimensional Materials

    Science.gov (United States)

    2015-09-01

    Shi Y, Hamsen C, Jia X, Kim KK, Reina A, Hofmann M, Kong J. Synthesis of few-layer hexagonal boron nitride thin film by chemical vapor deposition...hexagonal boron nitride layers. Nano Letters. 2010;10(8):3209–3215. 12. Kim KK, Hsu A, Jia X, Kim SM, Shi Y, Hofmann M, Kong J. Synthesis of...microscopy. Physical Review B. 2009;80(15):155425. 33. Kim KK, Hsu A, Jia X, Kim SM, Shi Y, Hofmann M, Kong J. Synthesis of monolayer hexagonal boron

  20. Modeling of materials supply, demand and prices

    Science.gov (United States)

    1982-01-01

    The societal, economic, and policy tradeoffs associated with materials processing and utilization, are discussed. The materials system provides the materials engineer with the system analysis required for formulate sound materials processing, utilization, and resource development policies and strategies. Materials system simulation and modeling research program including assessments of materials substitution dynamics, public policy implications, and materials process economics was expanded. This effort includes several collaborative programs with materials engineers, economists, and policy analysts. The technical and socioeconomic issues of materials recycling, input-output analysis, and technological change and productivity are examined. The major thrust areas in materials systems research are outlined.

  1. Synthesis and self-assembly of complex hollow materials

    KAUST Repository

    Zeng, Hua Chun

    2011-01-01

    aspects of this field of development. The synthetic methodologies can be broadly divided into three major categories: (i) template-assisted synthesis, (ii) self-assembly with primary building blocks, and (iii) induced matter relocations. In most cases

  2. 'Beautiful' unconventional synthesis and processing technologies of superconductors and some other materials

    Directory of Open Access Journals (Sweden)

    Petre Badica, Adrian Crisan, Gheorghe Aldica, Kazuhiro Endo, Hanna Borodianska, Kazumasa Togano, Satoshi Awaji, Kazuo Watanabe, Yoshio Sakka and Oleg Vasylkiv

    2011-01-01

    Full Text Available Superconducting materials have contributed significantly to the development of modern materials science and engineering. Specific technological solutions for their synthesis and processing helped in understanding the principles and approaches to the design, fabrication and application of many other materials. In this review, we explore the bidirectional relationship between the general and particular synthesis concepts. The analysis is mostly based on our studies where some unconventional technologies were applied to different superconductors and some other materials. These technologies include spray-frozen freeze-drying, fast pyrolysis, field-assisted sintering (or spark plasma sintering, nanoblasting, processing in high magnetic fields, methods of control of supersaturation and migration during film growth, and mechanical treatments of composite wires. The analysis provides future research directions and some key elements to define the concept of 'beautiful' technology in materials science. It also reconfirms the key position and importance of superconductors in the development of new materials and unconventional synthesis approaches.

  3. Learning strategies: a synthesis and conceptual model

    Science.gov (United States)

    Hattie, John A. C.; Donoghue, Gregory M.

    2016-08-01

    The purpose of this article is to explore a model of learning that proposes that various learning strategies are powerful at certain stages in the learning cycle. The model describes three inputs and outcomes (skill, will and thrill), success criteria, three phases of learning (surface, deep and transfer) and an acquiring and consolidation phase within each of the surface and deep phases. A synthesis of 228 meta-analyses led to the identification of the most effective strategies. The results indicate that there is a subset of strategies that are effective, but this effectiveness depends on the phase of the model in which they are implemented. Further, it is best not to run separate sessions on learning strategies but to embed the various strategies within the content of the subject, to be clearer about developing both surface and deep learning, and promoting their associated optimal strategies and to teach the skills of transfer of learning. The article concludes with a discussion of questions raised by the model that need further research.

  4. Modeling the self-assembly of ordered nanoporous materials

    Energy Technology Data Exchange (ETDEWEB)

    Monson, Peter [Univ. of Massachusetts, Amherst, MA (United States); Auerbach, Scott [Univ. of Massachusetts, Amherst, MA (United States)

    2017-11-13

    This report describes progress on a collaborative project on the multiscale modeling of the assembly processes in the synthesis of nanoporous materials. Such materials are of enormous importance in modern technology with application in the chemical process industries, biomedicine and biotechnology as well as microelectronics. The project focuses on two important classes of materials: i) microporous crystalline materials, such as zeolites, and ii) ordered mesoporous materials. In the first case the pores are part of the crystalline structure, while in the second the structures are amorphous on the atomistic length scale but where surfactant templating gives rise to order on the length scale of 2 - 20 nm. We have developed a modeling framework that encompasses both these kinds of materials. Our models focus on the assembly of corner sharing silica tetrahedra in the presence of structure directing agents. We emphasize a balance between sufficient realism in the models and computational tractibility given the complex many-body phenomena. We use both on-lattice and off-lattice models and the primary computational tools are Monte Carlo simulations with sampling techniques and ensembles appropriate to specific situations. Our modeling approach is the first to capture silica polymerization, nanopore crystallization, and mesopore formation through computer-simulated self assembly.

  5. Computer modelling of microporous materials

    NARCIS (Netherlands)

    Catlow, C.R.A.; Santen, van R.A.; Smit, B.

    2004-01-01

    Microporous materials, including both zeolites and aluminophosphates are amongst the most fascinating classes of materials, with wide ranging important applications in catalysis, gas separation and ion exchange. The breadth of the field has, moreover, been extended in the last ten years by the

  6. EPR-based material modelling of soils

    Science.gov (United States)

    Faramarzi, Asaad; Alani, Amir M.

    2013-04-01

    In the past few decades, as a result of the rapid developments in computational software and hardware, alternative computer aided pattern recognition approaches have been introduced to modelling many engineering problems, including constitutive modelling of materials. The main idea behind pattern recognition systems is that they learn adaptively from experience and extract various discriminants, each appropriate for its purpose. In this work an approach is presented for developing material models for soils based on evolutionary polynomial regression (EPR). EPR is a recently developed hybrid data mining technique that searches for structured mathematical equations (representing the behaviour of a system) using genetic algorithm and the least squares method. Stress-strain data from triaxial tests are used to train and develop EPR-based material models for soil. The developed models are compared with some of the well-known conventional material models and it is shown that EPR-based models can provide a better prediction for the behaviour of soils. The main benefits of using EPR-based material models are that it provides a unified approach to constitutive modelling of all materials (i.e., all aspects of material behaviour can be implemented within a unified environment of an EPR model); it does not require any arbitrary choice of constitutive (mathematical) models. In EPR-based material models there are no material parameters to be identified. As the model is trained directly from experimental data therefore, EPR-based material models are the shortest route from experimental research (data) to numerical modelling. Another advantage of EPR-based constitutive model is that as more experimental data become available, the quality of the EPR prediction can be improved by learning from the additional data, and therefore, the EPR model can become more effective and robust. The developed EPR-based material models can be incorporated in finite element (FE) analysis.

  7. ADAPTIVE TEXTURE SYNTHESIS FOR LARGE SCALE CITY MODELING

    Directory of Open Access Journals (Sweden)

    G. Despine

    2015-02-01

    Full Text Available Large scale city models textured with aerial images are well suited for bird-eye navigation but generally the image resolution does not allow pedestrian navigation. One solution to face this problem is to use high resolution terrestrial photos but it requires huge amount of manual work to remove occlusions. Another solution is to synthesize generic textures with a set of procedural rules and elementary patterns like bricks, roof tiles, doors and windows. This solution may give realistic textures but with no correlation to the ground truth. Instead of using pure procedural modelling we present a method to extract information from aerial images and adapt the texture synthesis to each building. We describe a workflow allowing the user to drive the information extraction and to select the appropriate texture patterns. We also emphasize the importance to organize the knowledge about elementary pattern in a texture catalogue allowing attaching physical information, semantic attributes and to execute selection requests. Roofs are processed according to the detected building material. Façades are first described in terms of principal colours, then opening positions are detected and some window features are computed. These features allow selecting the most appropriate patterns from the texture catalogue. We experimented this workflow on two samples with 20 cm and 5 cm resolution images. The roof texture synthesis and opening detection were successfully conducted on hundreds of buildings. The window characterization is still sensitive to the distortions inherent to the projection of aerial images onto the facades.

  8. Adaptive Texture Synthesis for Large Scale City Modeling

    Science.gov (United States)

    Despine, G.; Colleu, T.

    2015-02-01

    Large scale city models textured with aerial images are well suited for bird-eye navigation but generally the image resolution does not allow pedestrian navigation. One solution to face this problem is to use high resolution terrestrial photos but it requires huge amount of manual work to remove occlusions. Another solution is to synthesize generic textures with a set of procedural rules and elementary patterns like bricks, roof tiles, doors and windows. This solution may give realistic textures but with no correlation to the ground truth. Instead of using pure procedural modelling we present a method to extract information from aerial images and adapt the texture synthesis to each building. We describe a workflow allowing the user to drive the information extraction and to select the appropriate texture patterns. We also emphasize the importance to organize the knowledge about elementary pattern in a texture catalogue allowing attaching physical information, semantic attributes and to execute selection requests. Roofs are processed according to the detected building material. Façades are first described in terms of principal colours, then opening positions are detected and some window features are computed. These features allow selecting the most appropriate patterns from the texture catalogue. We experimented this workflow on two samples with 20 cm and 5 cm resolution images. The roof texture synthesis and opening detection were successfully conducted on hundreds of buildings. The window characterization is still sensitive to the distortions inherent to the projection of aerial images onto the facades.

  9. Scalable synthesis and energy applications of defect engineeered nano materials

    Science.gov (United States)

    Karakaya, Mehmet

    Nanomaterials and nanotechnologies have attracted a great deal of attention in a few decades due to their novel physical properties such as, high aspect ratio, surface morphology, impurities, etc. which lead to unique chemical, optical and electronic properties. The awareness of importance of nanomaterials has motivated researchers to develop nanomaterial growth techniques to further control nanostructures properties such as, size, surface morphology, etc. that may alter their fundamental behavior. Carbon nanotubes (CNTs) are one of the most promising materials with their rigidity, strength, elasticity and electric conductivity for future applications. Despite their excellent properties explored by the abundant research works, there is big challenge to introduce them into the macroscopic world for practical applications. This thesis first gives a brief overview of the CNTs, it will then go on mechanical and oil absorption properties of macro-scale CNT assemblies, then following CNT energy storage applications and finally fundamental studies of defect introduced graphene systems. Chapter Two focuses on helically coiled carbon nanotube (HCNT) foams in compression. Similarly to other foams, HCNT foams exhibit preconditioning effects in response to cyclic loading; however, their fundamental deformation mechanisms are unique. Bulk HCNT foams exhibit super-compressibility and recover more than 90% of large compressive strains (up to 80%). When subjected to striker impacts, HCNT foams mitigate impact stresses more effectively compared to other CNT foams comprised of non-helical CNTs (~50% improvement). The unique mechanical properties we revealed demonstrate that the HCNT foams are ideally suited for applications in packaging, impact protection, and vibration mitigation. The third chapter describes a simple method for the scalable synthesis of three-dimensional, elastic, and recyclable multi-walled carbon nanotube (MWCNT) based light weight bucky-aerogels (BAGs) that are

  10. Synthesis, Characterization, and Catalytic Ability of U3O8/SiO2 Nocomposite Materials

    Science.gov (United States)

    Green, Fatima

    Applications of uranium oxide nanoparticles as oxidative catalysts is a field uncommonly studied. In the past, little research has been done to study the potential of this material for room temperature, catalytic breakdown of organic pollutants. Due to an increase in the presence of these pollutants in surface water, an effort to study these reactions in aqueous solution has been a high priority. To further enhance the properties of the nanoparticles, synthesis was performed using the sol-gel method. Characterization of the material was carried out using, Fourier transform infrared spectroscopy (FTIR), powder X-ray diffraction, (XRD) and transmission electron microscopy (TEM). This material has proven to be pure, crystalline alpha-phase U3O8 with an average particle size of 27 nm. Based on previous studies, we hypothesized that under ambient conditions our synthesized material will be able to effectively breakdown organic molecules in aqueous solution. Catalytic studies were monitored using titration techniques with oxalic acid as a model system. The decomposition percentages varied based on amounts of nanocomposite used and temperature controls.

  11. Synthesis of Carbon Nano tubes: A Revolution in Material Science for the Twenty-First Century

    International Nuclear Information System (INIS)

    Allaf, Abd. W.

    2003-01-01

    The aim of this work is to explain the preparation procedures of single walled carbon nano tubes using arc discharge technique. The optimum conditions of carbon nano tubes synthesis are given. It should be pointed out that this sort of materials would be the twenty-first century materials

  12. Controlled synthesis of the tricontinuous mesoporous material IBN-9 and its carbon and platinum derivatives

    KAUST Repository

    Zhao, Yunfeng; Zhang, Daliang; Zhao, Lan; Wang, Guangchao; Zhu, Yihan; Cairns, Amy; Sun, Junliang; Zou, Xiaodong; Han, Yu

    2011-01-01

    materials (e.g., carbon and platinum) via a "hard- templating" synthesis route. The obtained carbon material possesses large surface area (∼1900 m2/g), high pore volume (1.56 cm 3/g), and remarkable gas adsorption capability at both cryogenic temperatures

  13. MPA-11: Materials Synthesis and Integrated Devices; Overview of an Applied Energy Group

    Energy Technology Data Exchange (ETDEWEB)

    Dattelbaum, Andrew Martin [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-11-16

    Our mission is to provide innovative and creative chemical synthesis and materials science solutions to solve materials problems across the LANL missions. Our group conducts basic and applied research in areas related to energy security as well as problems relevant to the Weapons Program.

  14. Materials for the nuclear - Modelling and simulation of structure materials

    International Nuclear Information System (INIS)

    Berthoud, Georges; Ducros, Gerard; Feron, Damien; Guerin, Yannick; Latge, Christian; Limoge, Yves; Santarini, Gerard; Seiler, Jean-Marie; Vernaz, Etienne; Cappelaere, Chantal; Andrieux, Catherine; Athenes, Manuel; Baldinozzi, Guido; Bechade, Jean-Luc; Bonin, Bernard; Boutard, Jean-Louis; Brechet, Yves; Bruneval, Fabien; Carassou, Sebastien; Castelier, Etienne; Chartier, Alain; Clouet, Emmanuel; Marinica, Mihai-Cosmin; Crocombette, Jean-Paul; Dupuy, Laurent; Forget, Pierre; Fu, Chu Chun; Garnier, Jerome; Gelebart, Lionel; Henry, Jean; Jourdan, Thomas; Luneville, Laurence; Marini, Bernard; Meslin, Estelle; Nastar, Maylise; Onimus, Fabien; Poussard, Christophe; Proville, Laurent; Ribis, Joel; Robertson, Christian; Rodney, David; Roma, Guido; Sauzay, Maxime; Simeone, David; Soisson, Frederic; Tanguy, Benoit; Toffolon-Masclet, Caroline; Trocellier, Patrick; Van Brutzel, Laurent; Ventelon, Usa; Vincent, Ludovic; Willaime, Francois; Yvon, Pascal; Behar, Christophe; Provitina, Olivier; Lecomte, Michael; Forestier, Alain; Bender, Alexandra; Parisot, Jean-Francois; Finot, Pierre

    2016-01-01

    This collective publication proposes presentations of scientific approaches implemented to model and simulate the behaviour of materials submitted to irradiation, of associated experimental methods, and of some recent important results. After an introduction presenting the various materials used in different types of nuclear reactors (PWR, etc.), the effects of irradiation at the macroscopic or at the atomic scale, and the multi-scale (time and space) approach to the modelling of these materials, a chapter proposes an overview of modelling tools: multi-scale approach, electronic calculations for condensed matter, inter-atomic potentials, molecular dynamics simulation, thermodynamic and medium force potentials, phase diagrams, simulation of primary damages in reactor materials, kinetic models, dislocation dynamics, production of microstructures for simulation, crystalline visco-plasticity, homogenization methods in continuum mechanics, local approach and probabilistic approach in material fracture. The next part presents tools for experimental validation: tools for microscopic characterization or for mechanical characterization, experimental reactors and tests in atomic pile, tools for irradiation by charged particles. The next chapters presents different examples of thermodynamic and kinetic modelling in the case of various alloys (zirconium alloys, iron-chromium alloys, silicon carbide, austenitic alloys), of plasticity and failure modelling

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

    Science.gov (United States)

    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

  16. Fundamentals and applications of organic electrochemistry synthesis, materials, devices

    CERN Document Server

    Fuchigami, Toshio; Inagi, Shinsuke

    2014-01-01

    This textbook is an accessible overview of the broad field of organic electrochemistry, covering the fundamentals and applications of contemporary organic electrochemistry.  The book begins with an introduction to the fundamental aspects of electrode electron transfer and methods for the electrochemical measurement of organic molecules. It then goes on to discuss organic electrosynthesis of molecules and macromolecules, including detailed experimental information for the electrochemical synthesis of organic compounds and conducting polymers. Later chapters highlight new methodology for organic electrochemical synthesis, for example electrolysis in ionic liquids, the application to organic electronic devices such as solar cells and LEDs, and examples of commercialized organic electrode processes. Appendices present useful supplementary information including experimental examples of organic electrosynthesis, and tables of physical data (redox potentials of various organic solvents and organic compounds and phy...

  17. Hydrothermal synthesis of electrode materials pyrochlore tungsten trioxide film

    Science.gov (United States)

    Guo, Jingdong; Li, Yingjeng James; Stanley Whittingham, M.

    Hydrothermal synthesis methods have been successfully used to prepare new transition-metal oxides for cathodes in electrochemical devices such as lithium batteries and electrochromic windows. The tungsten oxides were the first studied, but the method has been extended to the oxides of molybdenum, vanadium and manganese. Sodium tungsten oxide films with the pyrochlore structure have been prepared on gold/alumina and indium-doped tin oxide substrates. These films reversibly and rapidly intercalate lithium and hydrogen ions.

  18. Numerical modelling in material physics

    International Nuclear Information System (INIS)

    Proville, L.

    2004-12-01

    The author first briefly presents his past research activities: investigation of a dislocation sliding in solid solution by molecular dynamics, modelling of metal film growth by phase field and Monte Carlo kinetics, phase field model for surface self-organisation, phase field model for the Al 3 Zr alloy, calculation of anharmonic photons, mobility of bipolarons in superconductors. Then, he more precisely reports the mesoscopic modelling in phase field, and some atomistic modelling (dislocation sliding, Monte Carlo simulation of metal surface growth, anharmonic network optical spectrum modelling)

  19. Room-temperature Electrochemical Synthesis of Carbide-derived Carbons and Related Materials

    Energy Technology Data Exchange (ETDEWEB)

    Gogotsi, Yury [Drexel Univ., Philadelphia, PA (United States). Nanomaterials Group. Materials Science and Engineering Dept.

    2015-02-28

    This project addresses room-temperature electrochemical etching as an energy-efficient route to synthesis of 3D nanoporous carbon networks and layered 2D carbons and related structures, as well as provides fundamental understanding of structure and properties of materials produced by this method. Carbide-derived-carbons (CDCs) are a growing class of nanostructured carbon materials with properties that are desirable for many applications, such as electrical energy and gas storage. The structure of these functional materials is tunable by the choice of the starting carbide precursor, synthesis method, and process parameters. Moving from high-temperature synthesis of CDCs through vacuum decomposition above 1400°C and chlorination above 400°C, our studies under the previous DOE BES support led to identification of precursor materials and processing conditions for CDC synthesis at temperatures as low as 200°C, resulting in amorphous and highly reactive porous carbons. We also investigated synthesis of monolithic CDC films from carbide films at 250-1200°C. The results of our early studies provided new insights into CDC formation, led to development of materials for capacitive energy storage, and enabled fundamental understanding of the electrolyte ions confinement in nanoporous carbons.

  20. Microwave-Assisted Synthesis of Nano-materials in Aqueous

    Science.gov (United States)

    Whether it is termed a revolution or simply a continuous evolution, clearly development of new materials and their understanding on smaller and smaller length scale is at the root of progress in many areas of materials science.1 This is true in developing existing bulk materials...

  1. Atomic scale modelling of materials of the nuclear fuel cycle

    International Nuclear Information System (INIS)

    Bertolus, M.

    2011-10-01

    This document written to obtain the French accreditation to supervise research presents the research I conducted at CEA Cadarache since 1999 on the atomic scale modelling of non-metallic materials involved in the nuclear fuel cycle: host materials for radionuclides from nuclear waste (apatites), fuel (in particular uranium dioxide) and ceramic cladding materials (silicon carbide). These are complex materials at the frontier of modelling capabilities since they contain heavy elements (rare earths or actinides), exhibit complex structures or chemical compositions and/or are subjected to irradiation effects: creation of point defects and fission products, amorphization. The objective of my studies is to bring further insight into the physics and chemistry of the elementary processes involved using atomic scale modelling and its coupling with higher scale models and experimental studies. This work is organised in two parts: on the one hand the development, adaptation and implementation of atomic scale modelling methods and validation of the approximations used; on the other hand the application of these methods to the investigation of nuclear materials under irradiation. This document contains a synthesis of the studies performed, orientations for future research, a detailed resume and a list of publications and communications. (author)

  2. The synthesis and study of new electroluminescent materials

    International Nuclear Information System (INIS)

    Pillow, J.

    1998-01-01

    Dendrimers offer many potential advantages over other organic electroluminescent materials that have been developed for use in light emitting diodes. This thesis describes the preparation of new electroluminescent dendrimers that consist of a luminescent core, charge-transporting stilbene dendrons and solubilising t-butyl surface groups. Choosing the core to have a longer conjugation length than the dendrons establishes an energy gradient that ensures that light emission occurs from the dendrimer core. Two convergent syntheses were developed for the preparation of dendrons that had aldehyde, bromide and styryl focal groups. The Heck reaction between styrene focused dendrons and 3,5-dibromoaryls was used to increase the dendron generation. This reaction was then alternated with the Wittig or Stille reactions in an iterative cycle to prepare dendrons of up to the third generation. The luminescent cores were chosen to be 1,4-distyrylbenzene, 1,4-distyrylanthracene and meso-tetraaryl porphyrin to emit blue, green and red light respectively. Dendrimers up to the third generation were prepared containing these cores. Further control over the emission colour was demonstrated by the chelation of metals into the porphyrin core. Computer modelling was used to predict the conformations of the dendrimers, with confirmation provided by GPC and X-ray crystallography. The modelled structures were then used to interpret the photoluminescence and electroluminescence spectra. Electrochemical analyses allowed the comparison of the HOMO and LUMO energy levels with the Fermi levels of the metal electrodes, which was used to explain the behaviour of the dendrimers in single layer light-emitting diodes. (author)

  3. Synthesis of new porphyrinoids for biomedical and materials applications

    Science.gov (United States)

    Stewart, Fraser

    The facile synthesis of three non-hydrolysable thioglycosylated porphyrinoids is reported. Starting from meso perfluorophenylporphyrin (TPPF20), the non-hydrolysable thioglycosylated porphyrin (PGlc4), chlorin (CGlc4), isobacteriochlorin (IGlc4), and bacteriochlorin (BGlc4) can be made in 2-3 steps. The ability to append a wide range of targeting agents onto the perfluorophenyl moieties, the chemical stability, and the ability to fine-tune the photophysical properties of the chromophores make this a suitable platform for development of biochemical tags, diagnostics, or as photodynamic therapeutic agents. With reduction of one or two pyrrole double bonds, there is a red shift in the lowest energy absorption band and a significant increase in intensity. The fluorescence of these porphyrinoids is in the order PGlc4 = BGlc4 spectroscopy (DOSY) in solution. The hydrocarbon chains on the melamine mediate the formation of nanofilms on surfaces as the solvent slowly evaporates. A water soluble zinc (II) phthalocyanine symmetrically appended with eight thioglucose units was synthesized from commercially available hexadecafluoro-phthalocyaninato zinc(II) by controlled nucleophilic substitution of the peripheral fluoro groups by thio-sugars. The photophysical properties and cancer cell uptake studies of this nonhydrolyzable thioglycosylated phthalocyanine are reported. The new compound has amphiphilic character, is chemically and photochemically stable, and can potentially be used as a photosensitizer in photodynamic therapy. A porphyrin bearing pyridyl groups at the meso positions was synthesized using 2,6-diacetamido-4-formylpyridine. A new method has been developed for the synthesis of the precursor aldehyde that avoid much of the problems associated with the earlier synthesis. With this porphyrin it is possible to build hetero-complementary rigid, multi-porphyrin supramolecular arrays via hydrogen bonds. For example, when using naphthalenediimide (NDI) units a

  4. Bio-Based Approaches to Inorganic Material Synthesis (Postprint)

    National Research Council Canada - National Science Library

    Slocik, Joseph M; Stone, Morley O; Naik, Rajesh R

    2007-01-01

    .... Marine sponges create silica spicules also using proteins, termed silicateins. In recent years, our group and others have used biomolecules as templates for the deposition of inorganic materials...

  5. Integrated modelling in materials and process technology

    DEFF Research Database (Denmark)

    Hattel, Jesper Henri

    2008-01-01

    Integrated modelling of entire process sequences and the subsequent in-service conditions, and multiphysics modelling of the single process steps are areas that increasingly support optimisation of manufactured parts. In the present paper, three different examples of modelling manufacturing...... processes from the viewpoint of combined materials and process modelling are presented: solidification of thin walled ductile cast iron, integrated modelling of spray forming and multiphysics modelling of friction stir welding. The fourth example describes integrated modelling applied to a failure analysis...

  6. Fatigue modeling of materials with complex microstructures

    DEFF Research Database (Denmark)

    Qing, Hai; Mishnaevsky, Leon

    2011-01-01

    with the phenomenological model of fatigue damage growth. As a result, the fatigue lifetime of materials with complex structures can be determined as a function of the parameters of their structures. As an example, the fatigue lifetimes of wood modeled as a cellular material with multilayered, fiber reinforced walls were...

  7. Ostrich eggshell as an alternative raw material for hydroxyapatite synthesis

    International Nuclear Information System (INIS)

    Caliman, L.B.; Gouvea, D.

    2011-01-01

    The goal of this study was to investigate the use of ostrich eggshell for hydroxyapatite synthesis, a biomaterial of great medical importance due to its high biocompatibility. The eggshell was used as calcium ions source due its great containing of CaCO3. For its utilization, the eggshell was calcined and the obtained oxide (CaO) was transformed into Ca(OH)_2. Hydroxyapatite synthesis consisted in a wet precipitation reaction between Ca(OH)_2 and commercial H_3PO_4. The X ray Diffraction analysis has shown that the precipitated Hydroxyapatite calcined at 800°C resulted in a bifasic powder of Hydroxyapatite and β-Tricalcium Phosphate, which proves that this precipitated Hydroxyapatite was deficient in calcium. The Infrared Spectroscopy, showed the presence of CO_3"2"- ions, result of carrying out the reaction in open atmosphere. By Scanning Electron Microscopy nanometric particles arranged in agglomerates were observed and Specific Surface Area measurement resulted in 11,70 m²/g. Following this procedure, the ostrich eggshell gets a technological profitable reuse also environmentally friendly, being transformed in a new product of high aggregate value. (author)

  8. Model-to-model interface for multiscale materials modeling

    Energy Technology Data Exchange (ETDEWEB)

    Antonelli, Perry Edward [Iowa State Univ., Ames, IA (United States)

    2017-12-17

    A low-level model-to-model interface is presented that will enable independent models to be linked into an integrated system of models. The interface is based on a standard set of functions that contain appropriate export and import schemas that enable models to be linked with no changes to the models themselves. These ideas are presented in the context of a specific multiscale material problem that couples atomistic-based molecular dynamics calculations to continuum calculations of fluid ow. These simulations will be used to examine the influence of interactions of the fluid with an adjacent solid on the fluid ow. The interface will also be examined by adding it to an already existing modeling code, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and comparing it with our own molecular dynamics code.

  9. Microwave synthesis of electrode materials for lithium batteries

    Indian Academy of Sciences (India)

    A novel microwave method is described for the preparation of electrode materials required for lithium batteries. The method is simple, fast and carried out in most cases with the same starting material as in conventional methods. Good crystallinity has been noted and lower temperatures of reaction has been inferred in ...

  10. Synthesis and characterization of a new organic semiconductor material

    Energy Technology Data Exchange (ETDEWEB)

    Tiffour, Imane [Laboratoire de Génie Physique, Département de Physique, Université de Tiaret, Tiaret 14000 (Algeria); Faculté des Sciences et Technologies, Université Mustapha Stambouli, Mascara 29000 (Algeria); Dehbi, Abdelkader [Laboratoire de Génie Physique, Département de Physique, Université de Tiaret, Tiaret 14000 (Algeria); Mourad, Abdel-Hamid I., E-mail: ahmourad@uaeu.ac.ae [Mechanical Engineering Department, Faculty of Engineering, United Arab Emirates University, Al-Ain, P.O. Box 15551 (United Arab Emirates); Belfedal, Abdelkader [Faculté des Sciences et Technologies, Université Mustapha Stambouli, Mascara 29000 (Algeria); LPCMME, Département de Physique, Université d' Oran Es-sénia, 3100 Oran (Algeria)

    2016-08-01

    The objective of this study is to create an ideal mixture of Acetaminophen/Curcumin leading to a new and improved semiconductor material, by a study of the electrical, thermal and optical properties. This new material will be compared with existing semiconductor technology to discuss its viability within the industry. The electrical properties were investigated using complex impedance spectroscopy and optical properties were studied by means of UV-Vis spectrophotometry. The electric conductivity σ, the dielectric constant ε{sub r}, the activation energy E{sub a}, the optical transmittance T and the gap energy E{sub g} have been investigated in order to characterize our organic material. The electrical conductivity of the material is approximately 10{sup −5} S/m at room temperature, increasing the temperature causes σ to increase exponentially to approximately 10{sup −4} S/m. The activation energy obtained for the material is equal to 0.49 ± 0.02 ev. The optical absorption spectra show that the investigating material has absorbance in the visible range with a maximum wavelength (λ{sub max}) 424 nm. From analysis, the absorption spectra it was found the optical band gap equal to 2.6 ± 0.02 eV and 2.46 ± 0.02 eV for the direct and indirect transition, respectively. In general, the study shows that the developed material has characteristics of organic semiconductor material that has a promising future in the field of organic electronics and their potential applications, e.g., photovoltaic cells. - Highlights: • Development of a new organic acetaminophen/Curcumin semiconductor material. • The developed material has characteristics of an organic semiconductor. • It has electrical conductivity comparable to available organic semiconductors. • It has high optical transmittance and low permittivity/dielectric constant.

  11. Synthesis and characterization of a new organic semiconductor material

    International Nuclear Information System (INIS)

    Tiffour, Imane; Dehbi, Abdelkader; Mourad, Abdel-Hamid I.; Belfedal, Abdelkader

    2016-01-01

    The objective of this study is to create an ideal mixture of Acetaminophen/Curcumin leading to a new and improved semiconductor material, by a study of the electrical, thermal and optical properties. This new material will be compared with existing semiconductor technology to discuss its viability within the industry. The electrical properties were investigated using complex impedance spectroscopy and optical properties were studied by means of UV-Vis spectrophotometry. The electric conductivity σ, the dielectric constant ε_r, the activation energy E_a, the optical transmittance T and the gap energy E_g have been investigated in order to characterize our organic material. The electrical conductivity of the material is approximately 10"−"5 S/m at room temperature, increasing the temperature causes σ to increase exponentially to approximately 10"−"4 S/m. The activation energy obtained for the material is equal to 0.49 ± 0.02 ev. The optical absorption spectra show that the investigating material has absorbance in the visible range with a maximum wavelength (λ_m_a_x) 424 nm. From analysis, the absorption spectra it was found the optical band gap equal to 2.6 ± 0.02 eV and 2.46 ± 0.02 eV for the direct and indirect transition, respectively. In general, the study shows that the developed material has characteristics of organic semiconductor material that has a promising future in the field of organic electronics and their potential applications, e.g., photovoltaic cells. - Highlights: • Development of a new organic acetaminophen/Curcumin semiconductor material. • The developed material has characteristics of an organic semiconductor. • It has electrical conductivity comparable to available organic semiconductors. • It has high optical transmittance and low permittivity/dielectric constant.

  12. Advancing Material Models for Automotive Forming Simulations

    International Nuclear Information System (INIS)

    Vegter, H.; An, Y.; Horn, C.H.L.J. ten; Atzema, E.H.; Roelofsen, M.E.

    2005-01-01

    Simulations in automotive industry need more advanced material models to achieve highly reliable forming and springback predictions. Conventional material models implemented in the FEM-simulation models are not capable to describe the plastic material behaviour during monotonic strain paths with sufficient accuracy. Recently, ESI and Corus co-operate on the implementation of an advanced material model in the FEM-code PAMSTAMP 2G. This applies to the strain hardening model, the influence of strain rate, and the description of the yield locus in these models. A subsequent challenge is the description of the material after a change of strain path.The use of advanced high strength steels in the automotive industry requires a description of plastic material behaviour of multiphase steels. The simplest variant is dual phase steel consisting of a ferritic and a martensitic phase. Multiphase materials also contain a bainitic phase in addition to the ferritic and martensitic phase. More physical descriptions of strain hardening than simple fitted Ludwik/Nadai curves are necessary.Methods to predict plastic behaviour of single-phase materials use a simple dislocation interaction model based on the formed cells structures only. At Corus, a new method is proposed to predict plastic behaviour of multiphase materials have to take hard phases into account, which deform less easily. The resulting deformation gradients create geometrically necessary dislocations. Additional micro-structural information such as morphology and size of hard phase particles or grains is necessary to derive the strain hardening models for this type of materials.Measurements available from the Numisheet benchmarks allow these models to be validated. At Corus, additional measured values are available from cross-die tests. This laboratory test can attain critical deformations by large variations in blank size and processing conditions. The tests are a powerful tool in optimising forming simulations prior

  13. The synthesis and properties of nanoscale ionic materials

    KAUST Repository

    Rodriguez, Robert Salgado; Herrer, Rafael; Bourlinos, Athanasios B.; Li, Ruipeng; Amassian, Aram; Archer, Lynden A.; Giannelis, Emmanuel P.

    2010-01-01

    In this article we discuss the effect of constituents on structure, flow, and thermal properties of nanoscale ionic materials (NIMs). NIMs are a new class of nanohybrids consisting of a nanometer-sized core, a charged corona covalently attached

  14. Microwave synthesis of electrode materials for lithium batteries

    Indian Academy of Sciences (India)

    Unknown

    The method is simple, fast and carried out in most cases with the same starting material as in conventional ... Introduction. There has been an increasing interest in the development ..... Thanks are due to European Commission for the financial.

  15. Synthesis and design of intermetallic materials - molybdenum disilicide

    Energy Technology Data Exchange (ETDEWEB)

    Petrovic, J.J.; Castro, R.G.; Butt, D.P. [Los Alamos National Laboratory, NM (United States)] [and others

    1995-05-01

    The objective of this program is to develop structural silicide-based composite materials with optimum combinations of elevated temperature strength/creep resistance, low temperature fracture toughness, and high temperature oxidation resistance for applications of importance to the U.S. processing industry. A further objective is to develop silicide-based prototype industrial components. The ultimate aim of the program is to work with industry to transfer the structural silicide materials technology to the private sector in order to promote international competitiveness in the area of advanced high temperature composite materials and important applications in major energy-intensive U.S. processing industries. The program presently has a number of developing industrial connections, including a CRADA with the advanced materials company Advanced Refractory Technologies Inc. and interactions targeted at developing industrial gas burner and metal and glass melting/processing applications. Current experimental emphasis is on the development and characterization of SiC reinforced-MoSi{sub 2} matrix composites, plasma sprayed MoSi{sub 2}-based materials and microlaminate composites, and MoSi{sub 2} reinforced-Si{sub 3}N{sub 4} matrix composites. We are developing processing methods for MoSi{sub 2{minus}}based materials and microlaminate composites, and MoSi{sub 2} reinforced-Si{sub 3}N{sub 4} matrix composites. We are developing processing methods for MoSi{sub 2{minus}} based materials, such as plasma spraying/spray forming and electrophoretic deposition. We are also pursuing the fabrication of prototype industrial gas burner and injection tube components of these materials, as well as prototype components for glass processing.

  16. Review on the Synthesis and Applications of Nano materials

    International Nuclear Information System (INIS)

    Liu, X.; Tang, Y.; Liang, B.; Zhong, Z.

    2013-01-01

    Recently, Fe 3 O 4 nano materials have attracted tremendous attention because of their favorable electric and magnetic properties. Fe 3 O 4 nano structures with various morphologies have been successfully synthesized and have been used in many fields such as lithium-ion batteries (LIBs), wastewater treatment, and magnetic resonance imaging (MRI) contrast agents. In this paper, we provide an in-depth discussion of recent development of Fe 3 O 4 nano materials, including their effective synthetic methods and potential applications.

  17. Synthesis and Features of Luminescent Bromo- and Iodohectorite Nanoclay Materials

    Directory of Open Access Journals (Sweden)

    Hellen Silva Santos

    2017-11-01

    Full Text Available The smectites represent a versatile class of clay minerals with broad usage in industrial applications, e.g., cosmetics, drug delivery, bioimaging, etc. Synthetic hectorite Na0.7(Mg5.5Li0.3[Si8O20](OH4 is a distinct material from this class due to its low-cost production method that allows to design its structure to match better the applications. In the current work, we have synthesized for the first time ever nanoclay materials based on the hectorite structure but with the hydroxyl groups (OH− replaced by Br− or I−, yielding bromohectorite (Br-Hec and iodohectorite (I-Hec. It was aimed that these materials would be used as phosphors. Thus, OH− replacement was done to avoid luminescence quenching by multiphonon de-excitation. The crystal structure is similar to nanocrystalline fluorohectorite, having the d001 spacing of 14.30 Å and 3 nm crystallite size along the 00l direction. The synthetic materials studied here show strong potential to act as host lattices for optically active species, possessing mesoporous structure with high specific surface area (385 and 363 m2 g−1 for Br-Hec and I-Hec, respectively and good thermal stability up to 800 °C. Both materials also present strong blue-green emission under UV radiation and short persistent luminescence (ca. 5 s. The luminescence features are attributed to Ti3+/TiIV impurities acting as the emitting center in these materials.

  18. Precursor Mediated Synthesis of Nanostructured Silicas: From Precursor-Surfactant Ion Pairs to Structured Materials.

    Science.gov (United States)

    Hesemann, Peter; Nguyen, Thy Phung; Hankari, Samir El

    2014-04-11

    The synthesis of nanostructured anionic-surfactant-templated mesoporous silica (AMS) recently appeared as a new strategy for the formation of nanostructured silica based materials. This method is based on the use of anionic surfactants together with a co-structure-directing agent (CSDA), mostly a silylated ammonium precursor. The presence of this CSDA is necessary in order to create ionic interactions between template and silica forming phases and to ensure sufficient affinity between the two phases. This synthetic strategy was for the first time applied in view of the synthesis of surface functionalized silica bearing ammonium groups and was then extended on the formation of materials functionalized with anionic carboxylate and bifunctional amine-carboxylate groups. In the field of silica hybrid materials, the "anionic templating" strategy has recently been applied for the synthesis of silica hybrid materials from cationic precursors. Starting from di- or oligosilylated imidazolium and ammonium precursors, only template directed hydrolysis-polycondensation reactions involving complementary anionic surfactants allowed accessing structured ionosilica hybrid materials. The mechanistic particularity of this approach resides in the formation of precursor-surfactant ion pairs in the hydrolysis-polycondensation mixture. This review gives a systematic overview over the various types of materials accessed from this cooperative ionic templating approach and highlights the high potential of this original strategy for the formation of nanostructured silica based materials which appears as a complementary strategy to conventional soft templating approaches.

  19. Precursor Mediated Synthesis of Nanostructured Silicas: From Precursor-Surfactant Ion Pairs to Structured Materials

    Directory of Open Access Journals (Sweden)

    Peter Hesemann

    2014-04-01

    Full Text Available The synthesis of nanostructured anionic-surfactant-templated mesoporous silica (AMS recently appeared as a new strategy for the formation of nanostructured silica based materials. This method is based on the use of anionic surfactants together with a co-structure-directing agent (CSDA, mostly a silylated ammonium precursor. The presence of this CSDA is necessary in order to create ionic interactions between template and silica forming phases and to ensure sufficient affinity between the two phases. This synthetic strategy was for the first time applied in view of the synthesis of surface functionalized silica bearing ammonium groups and was then extended on the formation of materials functionalized with anionic carboxylate and bifunctional amine-carboxylate groups. In the field of silica hybrid materials, the “anionic templating” strategy has recently been applied for the synthesis of silica hybrid materials from cationic precursors. Starting from di- or oligosilylated imidazolium and ammonium precursors, only template directed hydrolysis-polycondensation reactions involving complementary anionic surfactants allowed accessing structured ionosilica hybrid materials. The mechanistic particularity of this approach resides in the formation of precursor-surfactant ion pairs in the hydrolysis-polycondensation mixture. This review gives a systematic overview over the various types of materials accessed from this cooperative ionic templating approach and highlights the high potential of this original strategy for the formation of nanostructured silica based materials which appears as a complementary strategy to conventional soft templating approaches.

  20. 2009 National inventory of radioactive material and wastes. Synthesis report

    International Nuclear Information System (INIS)

    2009-01-01

    Third edition of the ANDRA's national inventory report on radioactive wastes that are present on the French territory (as recorded until december, 2007). After a brief historical review of the national inventory and the way it is constructed, the report gives the basics on radioactive wastes, their classification, origins and management processes, followed by a general presentation and discussion of the inventory results (radioactive wastes and materials). Results are then detailed for the different activity sectors using radioactive materials (nuclear industry, medical domain, scientific research, conventional industry, Defense...). Information is also given concerning radioactive polluted areas (characterization and site management) and radioactive waste inventories in various foreign countries

  1. Synthesis, Properties and Mineralogy of Important Inorganic Materials

    CERN Document Server

    Warner, Terence E

    2010-01-01

    Intended as a textbook for courses involving preparative solid-state chemistry, this book offers clear and detailed descriptions on how to prepare a selection of inorganic materials that exhibit important optical, magnetic and electrical properties, on a laboratory scale. The text covers a wide range of preparative methods and can be read as separate, independent chapters or as a unified coherent body of work. Discussions of various chemical systems reveal how the properties of a material can often be influenced by modifications to the preparative procedure, and vice versa. References to miner

  2. Modeling and Synthesis Support for the North American Carbon Program

    Science.gov (United States)

    Baskaran, L.; Cook, R. B.; Thornton, P. E.; Post, W. M.; Wilson, B. E.; Dadi, U.

    2007-12-01

    The Modeling and Synthesis Thematic Data Center (MAST-DC) supports the North American Carbon Program by providing data products and data management services needed for modeling and synthesis activities. The overall objective of MAST-DC is to provide advanced data management support to NACP investigators doing modeling and synthesis, thereby freeing those investigators from having to perform data management functions. MAST-DC has compiled a number of data products for North America, including sub-pixel land-water content, daily meteorological data, and soil, land cover, and elevation data. In addition, we have developed an internet-based WebGIS system that enables users to browse, query, display, subset, and download spatial data using a standard web browser. For the mid-continent intensive, MAST-DC is working with a group of data assimilation modelers to generate a consistent set of meteorological data to drive bottom-up models.

  3. Production of advanced materials by methods of self-propagating high-temperature synthesis

    CERN Document Server

    Tavadze, Giorgi F

    2013-01-01

    This translation from the original Russian book outlines the production of a variety of materials by methods of self-propagating high-temperature synthesis (SHS). The types of materials discussed include: hard, refractory, corrosion and wear-resistant materials, as well as other advanced and speciality materials. The authors address the issue of optimal parameters for SHS reactions occurring during processes involving a preliminary metallothermic reduction stage, and they calculate this using thermodynamic approaches. In order to confirm the effectiveness of this approach, the authors describe experiments focussing on the synthesis of elemental crysalline boron, boron carbides and nitrides. Other parts of this brief include theoretical and experimental results on single-stage production of hard alloys on the basis of titanium and zirconium borides, as well as macrokinetics of degassing and compaciton of SHS-products.This brief is suitable for academics, as well as those working in industrial manufacturing com...

  4. Materials Synthesis Of Barium Hexa ferrite Used Local Natural Resources

    International Nuclear Information System (INIS)

    Ridwan; Sulungbudi, Grace Tj.; Mujamilah

    2003-01-01

    The magnetic materials of barium hexa ferrites, Ba O.6Fe 2 O 3 successfully synthesized by powder metallurgy method used local natural resources from materials waste of steel fabrication (HSM, CRM), waste of polymer fabrication (LK) as well as iron sands (PBA). These waste as well as iron sands were the main resources of iron oxide, Fe 2 O 3 . The barium oxide used in this experiments are from BaCO 3 product of Merck, and BaCO 4 which is commercially available in the market as barite. Phase identification by x-ray diffraction technique show the synthesized magnetic materials are agreed with the available commercial product, (SUMI). The energy product maximum (BH) max measured by vibrating sample magnetometer (VSM) for the samples used HSM-, CRM- and BaCO 3 as basic materials are 1.141 MGOe and 1.136 MGOe while SUMI is 1.142 MGOe. However for the samples made from LK-, PBA- used of BaCO 3 or CRM- with barite, the energy product maximum (BH) max are relatively lower than commercial product

  5. Microwave assisted synthesis of Magnetically responsive composite materials

    Czech Academy of Sciences Publication Activity Database

    Šafařík, Ivo; Horská, Kateřina; Pospíšková, K.; Maděrová, Zdeňka; Šafaříková, Miroslava

    2013-01-01

    Roč. 49, č. 1 (2013), s. 213-218 ISSN 0018-9464 R&D Projects: GA ČR(CZ) GAP503/11/2263; GA MŠk LH12190 Institutional support: RVO:67179843 Keywords : magnetic materials * magnetic modification * magnetic separation * microwaves Subject RIV: EH - Ecology, Behaviour Impact factor: 1.213, year: 2013

  6. Macroscopic properties of model disordered materials

    International Nuclear Information System (INIS)

    Knackstedt, M.A.; Roberts, A.P.

    1996-01-01

    Disordered materials are ubiquitous in nature and in industry. Soils, sedimentary rocks, wood, bone, polymer composites, foams, catalysts, gels, concretes and ceramics have properties that depend on material structure. Present techniques for predicting properties are limited by the theoretical and computational difficulty of incorporating a realistic description of material structure. A general model for microstructure was recently proposed by Berk [Berk, Phys.Rev.A, 44 5069 (1991)]. The model is based on level cuts of a Gaussian random field with arbitrary spectral density. The freedom in specifying the parameters of the model allows the modeling of physical materials with diverse morphological characteristics. We have shown that the model qualitatively accounts for the principal features of a wider variety of disordered materials including geologic media, membranes, polymer blends, ceramics and foams. Correlation functions are derived for the model microstructure. From this characterisation we derive mechanical and conductive properties of the materials. Excellent agreement with experimentally measured properties of disordered solids is obtained. The agreement provides a strong hint that it is now possible to correlate effective physical properties of porous solids to microstructure. Simple extensions to modelling properties of non-porous multicomponent blends; metal alloys, ceramics, metal/matrix and polymer composites are also discussed

  7. Synthesis of Hafnium-Based Ceramic Materials for Ultra-High Temperature Aerospace Applications

    Science.gov (United States)

    Johnson, Sylvia; Feldman, Jay

    2004-01-01

    This project involved the synthesis of hafnium (Hf)-based ceramic powders and Hf-based precursor solutions that were suitable for preparation of Hf-based ceramics. The Hf-based ceramic materials of interest in this project were hafnium carbide (with nominal composition HE) and hafnium dioxide (HfO2). The materials were prepared at Georgia Institute of Technology and then supplied to research collaborators Dr. Sylvia Johnson and Dr. Jay Feldman) at NASA Ames Research Center.

  8. The evolution of the protein synthesis system. I - A model of a primitive protein synthesis system

    Science.gov (United States)

    Mizutani, H.; Ponnamperuma, C.

    1977-01-01

    A model is developed to describe the evolution of the protein synthesis system. The model is comprised of two independent autocatalytic systems, one including one gene (A-gene) and two activated amino acid polymerases (O and A-polymerases), and the other including the addition of another gene (N-gene) and a nucleotide polymerase. Simulation results have suggested that even a small enzymic activity and polymerase specificity could lead the system to the most accurate protein synthesis, as far as permitted by transitions to systems with higher accuracy.

  9. Synthesis and Thermodynamic Studies of Physisorptive Energy Storage Materials

    Science.gov (United States)

    Stadie, Nicholas

    Physical adsorption of hydrogen or other chemical fuels on the surface of carbonaceous materials offers a promising avenue for energy storage applications. The addition of a well-chosen sorbent material to a compressed gas tank increases the volumetric energy density of the system while still permitting fast refueling, simplicity of design, complete reversibility, high cyclability, and low overall cost of materials. While physical adsorption is most effective at temperatures below ambient, effective storage technologies are possible at room temperature and modestly high pressure. A volumetric Sieverts apparatus was designed, constructed, and commissioned to accurately measure adsorption uptake at high pressures and an appropriate thermodynamic treatment of the experimental data is presented. In Chapter 1, the problem of energy storage is introduced in the context of hydrogen as an ideal alternative fuel for future mobile vehicle applications, and with methane in mind as a near-term solution. The theory of physical adsorption that is relevant to this work is covered in Chapter 2. In-depth studies of two classes of materials are presented in the final chapters. Chapter 3 presents a study of the dissociative "hydrogen spillover" effect in the context of its viability as a practical hydrogen storage solution at room temperature. Chapters 4-5 deal with zeolite-templated carbon, an extremely high surface-area material which shows promise for hydrogen and methane storage applications. Studies of hydrogen adsorption at high pressure (Chapter 4) and anomalous thermodynamic properties of methane adsorption (Chapter 5) on ZTCs are presented. The concluding chapter discusses the impact of and possible future directions for this work.

  10. Foundations of low-temperature plasma enhanced materials synthesis and etching

    Science.gov (United States)

    Oehrlein, Gottlieb S.; Hamaguchi, Satoshi

    2018-02-01

    Low temperature plasma (LTP)-based synthesis of advanced materials has played a transformational role in multiple industries, including the semiconductor industry, liquid crystal displays, coatings and renewable energy. Similarly, the plasma-based transfer of lithographically defined resist patterns into other materials, e.g. silicon, SiO2, Si3N4 and other electronic materials, has led to the production of nanometer scale devices that are the basis of the information technology, microsystems, and many other technologies based on patterned films or substrates. In this article we review the scientific foundations of both LTP-based materials synthesis at low substrate temperature and LTP-based isotropic and directional etching used to transfer lithographically produced resist patterns into underlying materials. We cover the fundamental principles that are the basis of successful application of the LTP techniques to technological uses and provide an understanding of technological factors that may control or limit material synthesis or surface processing with the use of LTP. We precede these sections with a general discussion of plasma surface interactions, the LTP-generated particle fluxes including electrons, ions, radicals, excited neutrals and photons that simultaneously contact and modify surfaces. The surfaces can be in the line of sight of the discharge or hidden from direct interaction for structured substrates. All parts of the article are extensively referenced, which is intended to help the reader study the topics discussed here in more detail.

  11. Nano materials for Renewable Energy Storage: Synthesis, Characterization, and Applications

    International Nuclear Information System (INIS)

    Rather, S.U.; Zacharia, R.; Stephan, A.M.; Petrov, L.A.; Nair, J.R.

    2015-01-01

    Nano technology and nano scale materials have been part of human history and in use since centuries. Staining of glass windows hundreds of years ago is one of the examples where people created beautiful works without knowing that they are using nano processing. The beginning of modern era of nano technology dates back to the talk of the Nobel laureate Professor Richard Feynman in There plenty of room at the bottom. Professor Feynman hypothesized that in near future scientists would be able to control and modulate individual molecules and atoms. After a decade, Professor Norio Taniguchi introduced the magical word nano technology. However, in 1981, the introduction of scanning tunnelling microscope enabled the scientists to see the materials in nano scale that propagated the new age of nano technology.

  12. SYNTHESIS of MOLECULE/POLYMER-BASED MAGNETIC MATERIALS

    Energy Technology Data Exchange (ETDEWEB)

    Miller, Joel S. [Univ. of Utah, Salt Lake City, UT (United States)

    2016-02-01

    We have synthesized and characterized several families of organic-based magnets, a new area showing that organic species can exhibit the technologically important property of magnetic ordering. Thin film magnets with ordering temperatures exceeding room temperature have been exceeded. Hence, organic-based magnets represent a new class of materials that exhibit magnetic ordering and do not require energy-intensive metallurgical processing and are based upon Earth-abundant elements.

  13. Synthesis of Microporous Materials and Their VSC Adsorption Properties

    Energy Technology Data Exchange (ETDEWEB)

    Yokogawa, Y; Morikawa, H; Sakanishi, M; Utaka, H; Nakamura, A; Kishida, I, E-mail: yokogawa@imat.eng.osaka-cu.ac.jp [Graduate School of Engineering, Osaka City University, 3-3-138, Sugimoto, Sumiyoshi-ku, Osaka, 558-8585 (Japan)

    2011-10-29

    Oral malodor is caused by volatile sulfur compounds (VSC) such as hydrogen sulfide (H{sub 2}S), methyl mercaptan and dimethyl sulfide produced in mouth. VSC induces permeability of mucous membrane and oral malodor formation. Thus, the adsorbent which highly adsorbs VSC should be useful for health in mouth and may prevent teeth from decaying. The microporous material, hydrotalcite, was synthesized by a wet method, and the H{sub 2}S adsorption was studied. The samples, identified by powder X-ray diffraction method, were put into glass flask filled with H{sub 2}S gas. The initial concentration of H{sub 2}S was 30 ppm. The change in concentrations of H{sub 2}S was measured at rt, and the amount of H{sub 2}S absorbed on the hydrotalcite for 24 h was 300 micro L/g. The samples were taken out from the above glass flask and put into a pyrolysis plant attached to gas chromatography-mass spectrometry to determine the amount of H{sub 2}S desorbed from samples. Only 3% of H{sub 2}S was desorbed when heated at 500 deg. C. H{sub 2}S in water was also found to adsorb into hydrotalcite, which was confirmed by the headspace gas chromatography with flame photometric detector. The hydrotalcite material should be expected to be an adsorbent material, useful for health in mouth.

  14. Synthesis and electrochemical study of Pt-based nanoporous materials

    International Nuclear Information System (INIS)

    Wang Jingpeng; Holt-Hindle, Peter; MacDonald, Duncan; Thomas, Dan F.; Chen Aicheng

    2008-01-01

    In the present work, a variety of Pt-based bimetallic nanostructured materials including nanoporous Pt, Pt-Ru, Pt-Ir, Pt-Pd and Pt-Pb networks have been directly grown on titanium substrates via a facile hydrothermal method. The as-fabricated electrodes were characterized by scanning electron microscopy, energy dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction and electrochemical methods. The active surface areas of these nanoporous Pt-based alloy catalysts are increased by over 68 (Pt-Pd), 69 (Pt-Ru) and 113 (Pt-Ir) fold compared to a polycrystalline Pt electrode. All these synthesized nanoporous electrodes exhibit superb electrocatalytic performance towards electrochemical oxidation of methanol and formic acid. Among the five nanoporous Pt-based electrodes, the Pt-Ir shows the highest peak current density at +0.50 V, with 68 times of enhancement compared to the polycrystalline Pt for methanol oxidation, and with 86 times of enhancement in formic acid oxidation; whereas the catalytic activity of the nanoporous Pt-Pb electrode outperforms the other materials in formic acid oxidation at the low potential regions, delivering an enhanced current density by 280-fold compared to the polycrystalline Pt at +0.15 V. The new approach described in this study is suitable for synthesizing a wide range of bi-metallic and tri-metallic nanoporous materials, desirable for electrochemical sensor design and potential application in fuel cells

  15. Synthesis and electrochemical study of Pt-based nanoporous materials

    Energy Technology Data Exchange (ETDEWEB)

    Wang Jingpeng [Department of Chemistry, Lakehead University, Thunder Bay, Ontario P7B 5E1 (Canada); Department of Chemistry, University of Guelph, Guelph, Ontario N1G 2W1 (Canada); Holt-Hindle, Peter; MacDonald, Duncan [Department of Chemistry, Lakehead University, Thunder Bay, Ontario P7B 5E1 (Canada); Thomas, Dan F. [Department of Chemistry, University of Guelph, Guelph, Ontario N1G 2W1 (Canada); Chen Aicheng [Department of Chemistry, Lakehead University, Thunder Bay, Ontario P7B 5E1 (Canada)], E-mail: aicheng.chen@lakeheadu.ca

    2008-10-01

    In the present work, a variety of Pt-based bimetallic nanostructured materials including nanoporous Pt, Pt-Ru, Pt-Ir, Pt-Pd and Pt-Pb networks have been directly grown on titanium substrates via a facile hydrothermal method. The as-fabricated electrodes were characterized by scanning electron microscopy, energy dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction and electrochemical methods. The active surface areas of these nanoporous Pt-based alloy catalysts are increased by over 68 (Pt-Pd), 69 (Pt-Ru) and 113 (Pt-Ir) fold compared to a polycrystalline Pt electrode. All these synthesized nanoporous electrodes exhibit superb electrocatalytic performance towards electrochemical oxidation of methanol and formic acid. Among the five nanoporous Pt-based electrodes, the Pt-Ir shows the highest peak current density at +0.50 V, with 68 times of enhancement compared to the polycrystalline Pt for methanol oxidation, and with 86 times of enhancement in formic acid oxidation; whereas the catalytic activity of the nanoporous Pt-Pb electrode outperforms the other materials in formic acid oxidation at the low potential regions, delivering an enhanced current density by 280-fold compared to the polycrystalline Pt at +0.15 V. The new approach described in this study is suitable for synthesizing a wide range of bi-metallic and tri-metallic nanoporous materials, desirable for electrochemical sensor design and potential application in fuel cells.0.

  16. Synthesis and electrochemical study of Pt-based nanoporous materials

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Jingpeng [Department of Chemistry, Lakehead University, Thunder Bay, Ontario P7B 5E1 (Canada); Department of Chemistry, University of Guelph, Guelph, Ontario N1G 2W1 (Canada); Holt-Hindle, Peter; MacDonald, Duncan; Chen, Aicheng [Department of Chemistry, Lakehead University, Thunder Bay, Ontario P7B 5E1 (Canada); Thomas, Dan F. [Department of Chemistry, University of Guelph, Guelph, Ontario N1G 2W1 (Canada)

    2008-10-01

    In the present work, a variety of Pt-based bimetallic nanostructured materials including nanoporous Pt, Pt-Ru, Pt-Ir, Pt-Pd and Pt-Pb networks have been directly grown on titanium substrates via a facile hydrothermal method. The as-fabricated electrodes were characterized by scanning electron microscopy, energy dispersive X-ray spectroscopy, X-ray photoelectron spectroscopy, X-ray diffraction and electrochemical methods. The active surface areas of these nanoporous Pt-based alloy catalysts are increased by over 68 (Pt-Pd), 69 (Pt-Ru) and 113 (Pt-Ir) fold compared to a polycrystalline Pt electrode. All these synthesized nanoporous electrodes exhibit superb electrocatalytic performance towards electrochemical oxidation of methanol and formic acid. Among the five nanoporous Pt-based electrodes, the Pt-Ir shows the highest peak current density at +0.50 V, with 68 times of enhancement compared to the polycrystalline Pt for methanol oxidation, and with 86 times of enhancement in formic acid oxidation; whereas the catalytic activity of the nanoporous Pt-Pb electrode outperforms the other materials in formic acid oxidation at the low potential regions, delivering an enhanced current density by 280-fold compared to the polycrystalline Pt at +0.15 V. The new approach described in this study is suitable for synthesizing a wide range of bi-metallic and tri-metallic nanoporous materials, desirable for electrochemical sensor design and potential application in fuel cells. (author)

  17. Synthesis and characterization of titanium oxide supported silica materials

    Science.gov (United States)

    Schrijnemakers, Koen

    2002-01-01

    Titania-silica materials are interesting materials for use in catalysis, both as a catalyst support as well as a catalyst itself. Titania-silica materials combine the excellent support and photocatalytic properties of titania with the high thermal and mechanical stability of silica. Moreover, the interaction of titania with silica leads to new active sites, such as acid and redox sites, that are not found on the single oxides. In this Ph.D. two recently developed deposition methods were studied and evaluated for their use to create titanium oxide supported silica materials, the Chemical Surface Coating (CSC) and the Molecular Designed Dispersion (MDD). These methods were applied to two structurally different silica supports, an amorphous silica gel and the highly ordered MCM-48. Both methods are based on the specific interaction between a titanium source and the functional groups on the silica surface. With the CSC method high amounts of titanium can be obtained. However, clustering of the titania phase is observed in most cases. The MDD method allows much lower titanium amounts to be deposited without the formation of crystallites. Only at the highest Ti loading very small crystallites are formed after calcination. MCM-48 and silica gel are both pure SiO2 materials and therefore chemically similar to each other. However, they possess a different morphology and are synthesized in a different way. As such, some authors have reported that the MCM-48 surface would be more reactive than the surface of silica gel. In our experiments however no differences could be observed that confirmed this hypothesis. In the CSC method, the same reactions were observed and similar amounts of Ti and Cl were deposited. In the case of the MDD method, no difference in the reaction mechanism was observed. However, due to the lower thermal and hydrothermal stability of the MCM-48 structure compared to silica gel, partial incorporation of Ti atoms in the pore walls of MCM-48 took place

  18. A BRDF statistical model applying to space target materials modeling

    Science.gov (United States)

    Liu, Chenghao; Li, Zhi; Xu, Can; Tian, Qichen

    2017-10-01

    In order to solve the problem of poor effect in modeling the large density BRDF measured data with five-parameter semi-empirical model, a refined statistical model of BRDF which is suitable for multi-class space target material modeling were proposed. The refined model improved the Torrance-Sparrow model while having the modeling advantages of five-parameter model. Compared with the existing empirical model, the model contains six simple parameters, which can approximate the roughness distribution of the material surface, can approximate the intensity of the Fresnel reflectance phenomenon and the attenuation of the reflected light's brightness with the azimuth angle changes. The model is able to achieve parameter inversion quickly with no extra loss of accuracy. The genetic algorithm was used to invert the parameters of 11 different samples in the space target commonly used materials, and the fitting errors of all materials were below 6%, which were much lower than those of five-parameter model. The effect of the refined model is verified by comparing the fitting results of the three samples at different incident zenith angles in 0° azimuth angle. Finally, the three-dimensional modeling visualizations of these samples in the upper hemisphere space was given, in which the strength of the optical scattering of different materials could be clearly shown. It proved the good describing ability of the refined model at the material characterization as well.

  19. Truly Absorbed Microbial Protein Synthesis, Rumen Bypass Protein, Endogenous Protein, and Total Metabolizable Protein from Starchy and Protein-Rich Raw Materials

    NARCIS (Netherlands)

    Parand, Ehsan; Vakili, Alireza; Mesgaran, Mohsen Danesh; Duinkerken, Van Gert; Yu, Peiqiang

    2015-01-01

    This study was carried out to measure truly absorbed microbial protein synthesis, rumen bypass protein, and endogenous protein loss, as well as total metabolizable protein, from starchy and protein-rich raw feed materials with model comparisons. Predictions by the DVE2010 system as a more

  20. A simulation model for material accounting systems

    International Nuclear Information System (INIS)

    Coulter, C.A.; Thomas, K.E.

    1987-01-01

    A general-purpose model that was developed to simulate the operation of a chemical processing facility for nuclear materials has been extended to describe material measurement and accounting procedures as well. The model now provides descriptors for material balance areas, a large class of measurement instrument types and their associated measurement errors for various classes of materials, the measurement instruments themselves with their individual calibration schedules, and material balance closures. Delayed receipt of measurement results (as for off-line analytical chemistry assay), with interim use of a provisional measurement value, can be accurately represented. The simulation model can be used to estimate inventory difference variances for processing areas that do not operate at steady state, to evaluate the timeliness of measurement information, to determine process impacts of measurement requirements, and to evaluate the effectiveness of diversion-detection algorithms. Such information is usually difficult to obtain by other means. Use of the measurement simulation model is illustrated by applying it to estimate inventory difference variances for two material balance area structures of a fictitious nuclear material processing line

  1. The Synthesis, Characterization and Catalytic Reaction Studies of Monodisperse Platinum Nanoparticles in Mesoporous Oxide Materials

    Energy Technology Data Exchange (ETDEWEB)

    Rioux, Robert M. [Univ. of California, Berkeley, CA (United States)

    2006-01-01

    A catalyst design program was implemented in which Pt nanoparticles, either of monodisperse size and/or shape were synthesized, characterized and studied in a number of hydrocarbon conversion reactions. The novel preparation of these materials enables exquisite control over their physical and chemical properties that could be controlled (and therefore rationally tuned) during synthesis. The ability to synthesize rather than prepare catalysts followed by thorough characterization enable accurate structure-function relationships to be elucidated. This thesis emphasizes all three aspects of catalyst design: synthesis, characterization and reactivity studies. The precise control of metal nanoparticle size, surface structure and composition may enable the development of highly active and selective heterogeneous catalysts.

  2. The synthesis and properties of nanoscale ionic materials

    KAUST Repository

    Rodriguez, Robert Salgado

    2010-02-17

    In this article we discuss the effect of constituents on structure, flow, and thermal properties of nanoscale ionic materials (NIMs). NIMs are a new class of nanohybrids consisting of a nanometer-sized core, a charged corona covalently attached to the core, and an oppositely charged canopy. The hybrid nature of NIMs allows for their properties to be engineered by selectively varying their components. The unique properties associated with these systems can help overcome some of the issues facing the implementation of nanohybrids to various commercial applications, including carbon dioxide capture,water desalinization and as lubricants. Copyright © 2010 John Wiley & Sons, Ltd.

  3. Synthesis and characteristics of composite phase change humidity control materials

    DEFF Research Database (Denmark)

    Qin, Menghao; Chen, Zhi

    2017-01-01

    ) and the thermal gravimetric analysis (TGA) were used to determine the thermal properties and thermal stability. Both the moisture transfer coefficient and moisture buffer value (MBV) of different PCHCMs were measured by the improved cup method. The DSC results showed that the SiO2 shell can reduce the super...... synthesized with methyl triethoxysilane by the sol–gel method. The vesuvianite, sepiolite and zeolite were used as hygroscopic materials. The scanning electron microscopy (SEM) was used to measure the morphology profiles of the microcapsules and PCHCM. The differential scanning calorimetry (DSC...

  4. National inventory of radioactive wastes and valorizable materials. Synthesis report

    International Nuclear Information System (INIS)

    2004-01-01

    This national inventory of radioactive wastes is a reference document for professionals and scientists of the nuclear domain and also for any citizen interested in the management of radioactive wastes. It contains: 1 - general introduction; 2 - the radioactive wastes: definition, classification, origin and management; 3 - methodology of the inventory: organization, accounting, prospective, production forecasting, recording of valorizable materials, exhaustiveness, verification tools; 4 - general results: radioactive waste stocks recorded until December 31, 2002, forecasts for the 2003-2020 era, post-2020 prospects: dismantling operations, recording of valorizable materials; 5 - inventory per producer or owner: front-end fuel cycle facilities, power generation nuclear centers, back-end fuel cycle facilities, waste processing or maintenance facilities, civil CEA research centers, non-CEA research centers, medical activities (diagnostics, therapeutics, analyses), various industrial activities (sources fabrication, control, particular devices), military research and experiment centers, storage and disposal facilities; 6 - elements about radioactive polluted sites; 7 - examples of foreign inventories; 8 - conclusion and appendixes. (J.S.)

  5. Synthesis, Properties, and Applications of Low-Dimensional Carbon-Related Nano materials

    International Nuclear Information System (INIS)

    Mostofizadeh, A.; Li, Y.; Song, B.; Huang, Y.; Mostofizadeh, A.

    2011-01-01

    In recent years, many theoretical and experimental studies have been carried out to develop one of the most interesting aspects of the science and nano technology which is called carbon-related nano materials. The goal of this paper is to provide a review of some of the most exciting and important developments in the synthesis, properties, and applications of low-dimensional carbon nano materials. Carbon nano materials are formed in various structural features using several different processing methods. The synthesis techniques used to produce specific kinds of low-dimensional carbon nano materials such as zero-dimensional carbon nano materials (including fullerene, carbon-encapsulated metal nanoparticles, nano diamond, and onion-like carbons), one-dimensional carbon nano materials (including carbon nano fibers and carbon nano tubes), and two-dimensional carbon nano materials (including graphene and carbon nano walls) are discussed in this paper. Subsequently, the paper deals with an overview of the properties of the mainly important products as well as some important applications and the future outlooks of these advanced nano materials.

  6. Thermodynamic and kinetic modelling: creep resistant materials

    DEFF Research Database (Denmark)

    Hald, John; Korcakova, L.; Danielsen, Hilmar Kjartansson

    2008-01-01

    The use of thermodynamic and kinetic modelling of microstructure evolution in materials exposed to high temperatures in power plants is demonstrated with two examples. Precipitate stability in martensitic 9–12%Cr steels is modelled including equilibrium phase stability, growth of Laves phase part...

  7. Plasma-enhanced synthesis of green flame retardant cellulosic materials

    Science.gov (United States)

    Totolin, Vladimir

    The natural fiber-containing fabrics and composites are more environmentally friendly, and are used in transportation (automobiles, aerospace), military applications, construction industries (ceiling paneling, partition boards), consumer products, etc. Therefore, the flammability characteristics of the composites based on polymers and natural fibers play an important role. This dissertation presents the development of plasma assisted - green flame retardant coatings for cellulosic substrates. The overall objective of this work was to generate durable flame retardant treatment on cellulosic materials. In the first approach sodium silicate layers were pre-deposited onto clean cotton substrates and cross linked using low pressure, non-equilibrium oxygen plasma. A statistical design of experiments was used to optimize the plasma parameters. The modified cotton samples were tested for flammability using an automatic 45° angle flammability test chamber. Aging tests were conducted to evaluate the coating resistance during the accelerated laundry technique. The samples revealed a high flame retardant behavior and good thermal stability proved by thermo-gravimetric analysis. In the second approach flame retardant cellulosic materials have been produced using a silicon dioxide (SiO2) network coating. SiO 2 network armor was prepared through hydrolysis and condensation of the precursor tetraethyl orthosilicate (TEOS), prior coating the substrates, and was cross linked on the surface of the substrates using atmospheric pressure plasma (APP) technique. Due to protection effects of the SiO2 network armor, the cellulosic based fibers exhibit enhanced thermal properties and improved flame retardancy. In the third approach, the TEOS/APP treatments were extended to linen fabrics. The thermal analysis showed a higher char content and a strong endothermic process of the treated samples compared with control ones, indicating a good thermal stability. Also, the surface analysis proved

  8. Theoretical Synthesis of Mixed Materials for CO2 Capture Applications

    Energy Technology Data Exchange (ETDEWEB)

    Duan, Yuhua

    2015-01-01

    These pages provide an example of the layout and style required for the preparation of four-page papers for the TechConnect World 2015 technical proceedings.Documents must be submitted in electronic (Adobe PDFfile) format. Please study the enclosed materials beforebeginning the final preparation of your paper. Proofread your paper carefully before submitting (it will appear in the published volume in exactly the same form). Your PDF manuscript must be uploaded online by April 11th, 2015.You will receive no proofs. Begin your paper with an abstract of no more than 18 lines. Thoroughly summarize your article in this section since this text will be used for on-line listing and classification of the publication.

  9. Material modeling of biofilm mechanical properties.

    Science.gov (United States)

    Laspidou, C S; Spyrou, L A; Aravas, N; Rittmann, B E

    2014-05-01

    A biofilm material model and a procedure for numerical integration are developed in this article. They enable calculation of a composite Young's modulus that varies in the biofilm and evolves with deformation. The biofilm-material model makes it possible to introduce a modeling example, produced by the Unified Multi-Component Cellular Automaton model, into the general-purpose finite-element code ABAQUS. Compressive, tensile, and shear loads are imposed, and the way the biofilm mechanical properties evolve is assessed. Results show that the local values of Young's modulus increase under compressive loading, since compression results in the voids "closing," thus making the material stiffer. For the opposite reason, biofilm stiffness decreases when tensile loads are imposed. Furthermore, the biofilm is more compliant in shear than in compression or tension due to the how the elastic shear modulus relates to Young's modulus. Copyright © 2014 Elsevier Inc. All rights reserved.

  10. Materials and techniques for model construction

    Science.gov (United States)

    Wigley, D. A.

    1985-01-01

    The problems confronting the designer of models for cryogenic wind tunnel models are discussed with particular reference to the difficulties in obtaining appropriate data on the mechanical and physical properties of candidate materials and their fabrication technologies. The relationship between strength and toughness of alloys is discussed in the context of maximizing both and avoiding the problem of dimensional and microstructural instability. All major classes of materials used in model construction are considered in some detail and in the Appendix selected numerical data is given for the most relevant materials. The stepped-specimen program to investigate stress-induced dimensional changes in alloys is discussed in detail together with interpretation of the initial results. The methods used to bond model components are considered with particular reference to the selection of filler alloys and temperature cycles to avoid microstructural degradation and loss of mechanical properties.

  11. Combustion synthesis of advanced materials. [using in-situ infiltration technique

    Science.gov (United States)

    Moore, J. J.; Feng, H. J.; Perkins, N.; Readey, D. W.

    1992-01-01

    The combustion synthesis of ceramic-metal composites using an in-situ liquid infiltration technique is described. The effect of varying the reactants and their stoichiometry to provide a range of reactant and product species i.e. solids, liquids and gases, with varying physical properties e.g. thermal conductivity, on the microstructure and morphology of synthesized products is also described. Alternatively, conducting the combustion synthesis reaction in a reactive gas environment is also discussed, in which advantages can be gained from the synergistic effects of combustion synthesis and vapor phase transport. In each case, the effect of the presence or absence of gravity (density) driven fluid flow and vapor transport is discussed as is the potential for producing new and perhaps unique materials by conducting these SHS reactions under microgravity conditions.

  12. Green Chemistry: Effect of Microwave Irradiationon Synthesis of Chitosan for Biomedical Grade Applications of Biodegradable Materials

    Directory of Open Access Journals (Sweden)

    Amri Setyawati

    2016-10-01

    Full Text Available Microwave assisted chitosan synthesis as biodegradable material for biomedical application has been done. The purpose of this research is to synthesis of chitosan with high DD and low molecular weight using microwave energy, the study of reaction conditions include parameters of power and reaction time. Chitosan was prepared by deacetylation of chitin with 60% NaOH solution. Conventional method has been done by reflux for 90minutes, resulting chitosan with DD of 79.5%, 72.6% yields and molecular weight 6051 g/mol. Green chemistry method using microwave radiation at 800 Watts for 5 minutes has produced chitosan with highest DD, yield and molecular weight of 86%, 75% and 3797 g/mole respectively. Synthesis of Chitosan by microwave radiation method can save 10x electrical energy for the reaction, also rapidly and effectively to produce chitosan with low molecular weight compared to conventional methods

  13. Hydrothermal synthesis for new multifunctional materials: A few examples of phosphates and phosphonate-based hybrid materials

    Energy Technology Data Exchange (ETDEWEB)

    Rueff, Jean-Michel, E-mail: jean-michel.rueff@ensicaen.fr [Laboratoire CRISMAT, CNRS UMR 6508, ENSICAEN, 6 bd du Maréchal Juin, F-14050 Caen Cedex (France); Poienar, Maria [National Institute for Research and Development in Electrochemistry and Condensed Matter, Plautius Andronescu Str Nr. 1, 300224 Timisoara (Romania); Guesdon, Anne; Martin, Christine; Maignan, Antoine [Laboratoire CRISMAT, CNRS UMR 6508, ENSICAEN, 6 bd du Maréchal Juin, F-14050 Caen Cedex (France); Jaffrès, Paul-Alain [Université de Brest, Université Européenne de Bretagne, CNRS UMR 6521, CEMCA, SFR 148 ScInBios, 6 Avenue Victor Le Gorgeu, 29238 Brest (France)

    2016-04-15

    Novel physical or chemical properties are expected in a great variety of materials, in connection with the dimensionality of their structures and/or with their nanostructures, hierarchical superstructures etc. In the search of new advanced materials, the hydrothermal technique plays a crucial role, mimicking the nature able to produce fractal, hyperbranched, urchin-like or snow flake structures. In this short review including new results, this will be illustrated by examples selected in two types of materials, phosphates and phosphonates, prepared by this method. The importance of the synthesis parameters will be highlighted for a magnetic iron based phosphates and for hybrids containing phosphonates organic building units crystallizing in different structural types. - Graphical abstract: Phosphate dendrite like and phosphonate platelet crystals.

  14. Nanostructured inorganic materials: Synthesis and associated electrochemical properties

    Science.gov (United States)

    Yau, Shali Zhu

    Synthetic strategy for preparing potential battery materials at low temperature was developed. Magnetite (Fe3O4), silver hollandnite (AgxMn8O16), magnesium manganese oxide (MgxMnO 2˙yH2O), and silver vanadium phosphorous oxide (Ag 2VO2PO4) were studied. Magnetite (Fe3O4) was prepared by coprecipitation induced by triethylamine from aqueous iron(II) and iron(III) chloride solutions of varying concentrations. Variation of the iron(II) and iron(III) concentrations results in crystallite size control of the Fe3O4 products. Materials characterization of the Fe3O4 samples is reported, including Brunauer-Emmitt-Teller (BET) surface area, x-ray powder diffraction (XRD), transmission electron microscopy (TEM), particle size, and saturation magnetization results. A strong correlation between discharge capacity and voltage recovery behavior versus crystallite size was observed when tested as an electrode material in lithium electrochemical cells. Silver hollandite (AgxMn8O16) was successfully synthesized through a low temperature reflux reaction. The crystallite size and silver content of AgxMn8O16 by varying the reactant ratio of silver permanganate (AgMnO4) and manganese sulfate monohydrate (MnSO4˙H2O). Silver hollandite was characterized by Brunauer-Emmitt-Teller (BET) surface area, inductively coupled plasma-optical emission (ICP-OES) spectrometry, helium pycnometry, simultaneous thermogravimetric analysis/differential scanning calorimetry (TGA/DSC), and x-ray powder diffraction (XRD). The crystallite size showed a strong correlation with silver content, BET surface area, and particle sizes. The silver hollandite cathode showed good discharge capacity retention in 30 cycles of discharge-charge. There were a good relationship between crystallite size and rate capability and pulse ability. Magnesium manganese oxide (MgxMnO2˙yH 2O) was made by redox reaction by mixing sodium hydroxide (NaOH), manganese sulfate monohydrate (MnSO4˙HO2), and potassium persulfate (K2S2O8

  15. Modeling of alkynes: synthesis and theoretical properties

    Directory of Open Access Journals (Sweden)

    Renato Rosseto

    2003-06-01

    Full Text Available In this paper we present the synthesis and simulation of alkynes derivatives. Semiempirical calculations were carried out for the ground and first excited states, including the spectroscopic properties of the absorption and emission (fluorescence and phosphorescence spectra by INDO/S-CI and DNdM-INDO/S-CI methods with geometries fully optimized by PM3/CI. The fact that the theoretical spectra are in accord with the experimental absorption spectra gives us a new possible approach on how structure modifications could affect the non-linear optical properties of alkynes.

  16. Numerical modeling of materials under extreme conditions

    CERN Document Server

    Brown, Eric

    2014-01-01

    The book presents twelve state of the art contributions in the field of numerical modeling of materials subjected to large strain, high strain rates, large pressure and high stress triaxialities, organized into two sections. The first part is focused on high strain rate-high pressures such as those occurring in impact dynamics and shock compression related phenomena, dealing with material response identification, advanced modeling incorporating microstructure and damage, stress waves propagation in solids and structures response under impact. The latter part is focused on large strain-low strain rates applications such as those occurring in technological material processing, dealing with microstructure and texture evolution, material response at elevated temperatures, structural behavior under large strain and multi axial state of stress.

  17. Numerical modeling in materials science and engineering

    CERN Document Server

    Rappaz, Michel; Deville, Michel

    2003-01-01

    This book introduces the concepts and methodologies related to the modelling of the complex phenomena occurring in materials processing. After a short reminder of conservation laws and constitutive relationships, the authors introduce the main numerical methods: finite differences, finite volumes and finite elements. These techniques are developed in three main chapters of the book that tackle more specific problems: phase transformation, solid mechanics and fluid flow. The two last chapters treat inverse methods to obtain the boundary conditions or the material properties and stochastic methods for microstructural simulation. This book is intended for undergraduate and graduate students in materials science and engineering, mechanical engineering and physics and for engineering professionals or researchers who want to get acquainted with numerical simulation to model and compute materials processing.

  18. Modelling of elasto-plastic material behaviour

    International Nuclear Information System (INIS)

    Halleux, J.P.

    1981-01-01

    The present report describes time-independent elasto-plastic material behaviour modelling techniques useful for implementation in fast structural dynamics computer programs. Elasto-plastic behaviour is characteristic for metallic materials such as steel and is thus of particular importance in the study of reactor safety-related problems. The classical time-independent elasto-plastic flow theory is recalled and the fundamental incremental stress-strain relationships are established for strain rate independent material behaviour. Some particular expressions useful in practice and including reversed loading are derived and suitable computational schemes are shwon. Modelling of strain rate effects is then taken into account, according to experimental data obtained from uniaxial tension tests. Finally qualitative strain rate history effects are considered. Applications are presented and illustrate both static and dynamic material behaviour

  19. Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials

    International Nuclear Information System (INIS)

    Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

    2009-01-01

    Titanic materials were synthesized by hydrothermal method of TiO 2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130 deg. C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO 2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77 deg. K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

  20. Synthesis and Investigation of Advanced Energetic Materials Based on Bispyrazolylmethanes.

    Science.gov (United States)

    Fischer, Dennis; Gottfried, Jennifer L; Klapötke, Thomas M; Karaghiosoff, Konstantin; Stierstorfer, Jörg; Witkowski, Tomasz G

    2016-12-23

    Herein we present the preparation and characterization of three new bispyrazolyl-based energetic compounds with great potential as explosive materials. The reaction of sodium 4-amino-3,5-dinitropyrazolate (5) with dimethyl iodide yielded bis(4-amino-3,5-dinitropyrazolyl)methane (6), which is a secondary explosive with high heat resistance (T dec =310 °C). The oxidation of this compound afforded bis(3,4,5-trinitropyrazolyl)methane (7), which is a combined nitrogen- and oxygen-rich secondary explosive with very high theoretical and estimated experimental detonation performance (V det (theor)=9304 m s -1 versus V det (exp)=9910 m s -1 ) in the range of that of CL-20. Also, the thermal stability (T dec =205 °C) and sensitivities of 7 are auspicious. The reaction of 6 with in situ generated nitrous acid yielded the primary explosive bis(4-diazo-5-nitro-3-oxopyrazolyl)methane (8), which showed superior properties to those of currently used diazodinitrophenol (DDNP). © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Synthesis and characterization of mesoporous Mn-MCM-41 materials

    International Nuclear Information System (INIS)

    Saladino, Maria Luisa; Kraleva, Elka; Todorova, Silvia; Spinella, Alberto; Nasillo, Giorgio; Caponetti, Eugenio

    2011-01-01

    Highlights: · Manganese MCM-41 as catalyst. · Influence of pH on the structure of MCM-41. · Influence of manganese on the structure and activity of Mn-MCM-41. - Abstract: MCM-41 has been synthesized at two different pH using cetyl-trimethylammonium bromide (CTAB) surfactant as template and adding the silica precursor to aqueous solutions containing CTAB. The obtained solids were calcined at 600 deg. C for 4 h. Mn-MCM-41 powders with different Mn/Si molar ratios were prepared using the incipient wetness method, followed by calcination at 550 deg. C for 5 h. At the end of the impregnation process the powders colour changed from white to brown whose intensity depends on manganese quantity. The materials characterization was performed by X-ray diffraction, N 2 adsorption, 29 Si Cross Polarization-Magic Angle Spinning NMR, and X-ray Photoelectron Spectroscopy. The effects of the manganese quantity and of the structural characteristic of the MCM-41 support were studied. The catalytic activity of the prepared systems was evaluated in a complete n-hexane oxidation.

  2. Synthesis of Titania-Silica Materials by Sol-Gel

    Directory of Open Access Journals (Sweden)

    Rubia F. S. Lenza

    2002-10-01

    Full Text Available In this work TiO2-SiO2 glasses containing as much as 20 mol % of TiO2 were prepared via sol-gel process using titanium and silicon alkoxides, in the presence of chlorine, in the form of titanium tetrachloride or HCl. The gels were heat-treated until 800 °C. X-ray diffraction and Fourier transform infrared spectroscopy were used to understand the structural properties of TiO2-SiO2 oxides calcined at different temperatures and to evaluate the homogeneity of these materials. The degree of the compactness of the silica network is inferred from the frequency of the asymmetric stretching vibrations of Si-O-Si bonds. Formation of Si-O-Ti bridges, as monitored by the intensity of characteristic 945 cm-1 ¾ 960 cm-1 vibration, is particularly prominent if the method of basic two-step prehydrolysis of silicon alkoxide, addition of titanium alkoxide and completion of hydrolysis was used.

  3. Development and optimisation of synthesis, characterisation and physical properties of solid materials for strip conductors; purpose oriented synthesis of novel systems. Final report

    International Nuclear Information System (INIS)

    Guenther, W.; Schoellhorn, R.

    1995-06-01

    The project reported is part of studies into the performance of HTSC, and was responsible for the following essential tasks: synthesis, characterisation, and optimisation of oxocuprates of the type (RE)Ba 2 Cu 3 O 7 , examination of the relevant corrosion processes and reactivity of the phases, and synthesis of novel systems guided by special model concepts, applying kinetics-controlled low-temperature synthesis. (orig./MM) [de

  4. Plasma-Assisted Synthesis and Surface Modification of Electrode Materials for Renewable Energy.

    Science.gov (United States)

    Dou, Shuo; Tao, Li; Wang, Ruilun; El Hankari, Samir; Chen, Ru; Wang, Shuangyin

    2018-02-14

    Renewable energy technology has been considered as a "MUST" option to lower the use of fossil fuels for industry and daily life. Designing critical and sophisticated materials is of great importance in order to realize high-performance energy technology. Typically, efficient synthesis and soft surface modification of nanomaterials are important for energy technology. Therefore, there are increasing demands on the rational design of efficient electrocatalysts or electrode materials, which are the key for scalable and practical electrochemical energy devices. Nevertheless, the development of versatile and cheap strategies is one of the main challenges to achieve the aforementioned goals. Accordingly, plasma technology has recently appeared as an extremely promising alternative for the synthesis and surface modification of nanomaterials for electrochemical devices. Here, the recent progress on the development of nonthermal plasma technology is highlighted for the synthesis and surface modification of advanced electrode materials for renewable energy technology including electrocatalysts for fuel cells, water splitting, metal-air batteries, and electrode materials for batteries and supercapacitors, etc. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Methanol synthesis using captured CO2 as raw material: Techno-economic and environmental assessment

    International Nuclear Information System (INIS)

    Pérez-Fortes, Mar; Schöneberger, Jan C.; Boulamanti, Aikaterini; Tzimas, Evangelos

    2016-01-01

    Highlights: • A carbon utilisation plant that synthesise methanol is simulated in CHEMCAD. • The total amount of CO 2 demand is 1.46 t/t methanol . • The CO 2 not-produced compared to a conventional plant is 0.54 t/t methanol . • Production costs results too high for a financially attractive project. • There is a net potential for CO 2 emissions reduction of 2.71 MtCO 2 /yr in Europe. - Abstract: The purpose of this paper is to assess via techno-economic and environmental metrics the production of methanol (MeOH) using H 2 and captured CO 2 as raw materials. It evaluates the potential of this type of carbon capture and utilisation (CCU) plant on (i) the net reduction of CO 2 emissions and (ii) the cost of production, in comparison with the conventional synthesis process of MeOH Europe. Process flow modelling is used to estimate the operational performance and the total purchased equipment cost; the flowsheet is implemented in CHEMCAD, and the obtained mass and energy flows are utilised as input to calculate the selected key performance indicators (KPIs). CO 2 -based metrics are used to assess the environmental impact. The evaluated MeOH plant produces 440 ktMeOH/yr, and its configuration is the result of a heat integration process. Its specific capital cost is lower than for conventional plants. However, raw materials prices, i.e. H 2 and captured CO 2 , do not allow such a project to be financially viable. In order to make the CCU plant financially attractive, the price of MeOH should increase in a factor of almost 2, or H 2 costs should decrease almost 2.5 times, or CO 2 should have a value of around 222 €/t, under the assumptions of this work. The MeOH CCU-plant studied can utilise about 21.5% of the CO 2 emissions of a pulverised coal (PC) power plant that produces 550 MW net of electricity. The net CO 2 emissions savings represent 8% of the emissions of the PC plant (mainly due to the avoidance of consuming fossil fuels as in the conventional Me

  6. Timoshenko beam model for chiral materials

    Science.gov (United States)

    Ma, T. Y.; Wang, Y. N.; Yuan, L.; Wang, J. S.; Qin, Q. H.

    2018-06-01

    Natural and artificial chiral materials such as deoxyribonucleic acid (DNA), chromatin fibers, flagellar filaments, chiral nanotubes, and chiral lattice materials widely exist. Due to the chirality of intricately helical or twisted microstructures, such materials hold great promise for use in diverse applications in smart sensors and actuators, force probes in biomedical engineering, structural elements for absorption of microwaves and elastic waves, etc. In this paper, a Timoshenko beam model for chiral materials is developed based on noncentrosymmetric micropolar elasticity theory. The governing equations and boundary conditions for a chiral beam problem are derived using the variational method and Hamilton's principle. The static bending and free vibration problem of a chiral beam are investigated using the proposed model. It is found that chirality can significantly affect the mechanical behavior of beams, making materials more flexible compared with nonchiral counterparts, inducing coupled twisting deformation, relatively larger deflection, and lower natural frequency. This study is helpful not only for understanding the mechanical behavior of chiral materials such as DNA and chromatin fibers and characterizing their mechanical properties, but also for the design of hierarchically structured chiral materials.

  7. Problems in physical modeling of magnetic materials

    International Nuclear Information System (INIS)

    Della Torre, E.

    2004-01-01

    Physical modeling of magnetic materials should give insights into the basic processes involved and should be able to extrapolate results to new situations that the models were not necessarily intended to solve. Thus, for example, if a model is designed to describe a static magnetization curve, it should also be able to describe aspects of magnetization dynamics. Both micromagnetic modeling and Preisach modeling, the two most popular magnetic models, fulfill this requirement, but in the process of fulfilling this requirement, they both had to be modified in some ways. Hence, we should view physical modeling as an iterative process whereby we start with some simple assumptions and refine them as reality requires. In the process of refining these assumptions, we should try to appeal to physical arguments for the modifications, if we are to come up with good models. If we consider phenomenological models, on the other hand, that is as axiomatic models requiring no physical justification, we can follow them logically to see the end and examine the consequences of their assumptions. In this way, we can learn the properties, limitations and achievements of the particular model. Physical and phenomenological models complement each other in furthering our understanding of the behavior of magnetic materials

  8. Global nuclear material flow/control model

    International Nuclear Information System (INIS)

    Dreicer, J.S.; Rutherford, D.S.; Fasel, P.K.; Riese, J.M.

    1997-01-01

    This is the final report of a two-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The nuclear danger can be reduced by a system for global management, protection, control, and accounting as part of an international regime for nuclear materials. The development of an international fissile material management and control regime requires conceptual research supported by an analytical and modeling tool which treats the nuclear fuel cycle as a complete system. The prototype model developed visually represents the fundamental data, information, and capabilities related to the nuclear fuel cycle in a framework supportive of national or an international perspective. This includes an assessment of the global distribution of military and civilian fissile material inventories, a representation of the proliferation pertinent physical processes, facility specific geographic identification, and the capability to estimate resource requirements for the management and control of nuclear material. The model establishes the foundation for evaluating the global production, disposition, and safeguards and security requirements for fissile nuclear material and supports the development of other pertinent algorithmic capabilities necessary to undertake further global nuclear material related studies

  9. Combinatorial materials synthesis and high-throughput screening: an integrated materials chip approach to mapping phase diagrams and discovery and optimization of functional materials.

    Science.gov (United States)

    Xiang, X D

    Combinatorial materials synthesis methods and high-throughput evaluation techniques have been developed to accelerate the process of materials discovery and optimization and phase-diagram mapping. Analogous to integrated circuit chips, integrated materials chips containing thousands of discrete different compositions or continuous phase diagrams, often in the form of high-quality epitaxial thin films, can be fabricated and screened for interesting properties. Microspot x-ray method, various optical measurement techniques, and a novel evanescent microwave microscope have been used to characterize the structural, optical, magnetic, and electrical properties of samples on the materials chips. These techniques are routinely used to discover/optimize and map phase diagrams of ferroelectric, dielectric, optical, magnetic, and superconducting materials.

  10. Modeling ready biodegradability of fragrance materials.

    Science.gov (United States)

    Ceriani, Lidia; Papa, Ester; Kovarich, Simona; Boethling, Robert; Gramatica, Paola

    2015-06-01

    In the present study, quantitative structure activity relationships were developed for predicting ready biodegradability of approximately 200 heterogeneous fragrance materials. Two classification methods, classification and regression tree (CART) and k-nearest neighbors (kNN), were applied to perform the modeling. The models were validated with multiple external prediction sets, and the structural applicability domain was verified by the leverage approach. The best models had good sensitivity (internal ≥80%; external ≥68%), specificity (internal ≥80%; external 73%), and overall accuracy (≥75%). Results from the comparison with BIOWIN global models, based on group contribution method, show that specific models developed in the present study perform better in prediction than BIOWIN6, in particular for the correct classification of not readily biodegradable fragrance materials. © 2015 SETAC.

  11. Build/Couple/Pair and Multifunctional Catalysis Strategies for the Synthesis of Heterocycles from Simple Starting Materials

    DEFF Research Database (Denmark)

    Ascic, Erhad

    . Multifunctional Catalysis: Synthesis of Heterocycles from Simple Starting Materials A multifunctional catalysis approach, involving a ruthenium-catalyzed tandem ringclosing metathesis/isomerization/N-acyliminium cyclization sequence, is described. Double bonds created during ring-closing metathesis isomerize......, a series of interesting indolizidinones are formed in good yields with excellent diastereoselectivities, including a formal total synthesis of the antiparasitic natural product harmicine and the first total synthesis of mescalotam. Furthermore, preliminary asymmetric variants of the tandem process have...

  12. A Sorption Hysteresis Model For Cellulosic Materials

    DEFF Research Database (Denmark)

    Frandsen, Henrik Lund; Damkilde, Lars

    2006-01-01

    The equilibrium concentration of adsorbed water in cellulosic materials is dependent on the history of the variations of vapor pressure in the ambient air, i.e. sorption hysteresis. Existing models to describe this phenomenon such as the independent domain theory have numerical drawbacks and....../or imply accounting for the entire history variations of every material point. This paper presents a sorption hysteresis model based on a state formulation and expressed in closed-form solutions, which makes it suitable for implementation into a numerical method....

  13. Synthesis and study of nano-structured cellulose acetate based materials for energy applications

    International Nuclear Information System (INIS)

    Fischer, F.

    2006-12-01

    Nano-structured materials have unique properties (high exchange areas, containment effect) because of their very low characteristic dimensions. The elaboration way set up in this PhD work consists in applying the classical processes for the preparation of aerogel-like materials (combining sol-gel synthesis and CO 2 supercritical extraction) to cellulosic polymers. This work is divided in four parts: a literature review, the presentation and the study of the chemical synthesis that leads to cellulose acetate-based aerogel, the characterizations (chemical, structural and thermal) of the elaborated nano-materials, and finally the study of the first carbons that were obtained after pyrolysis of the organic matrix. The formulations and the sol-gel protocol lead to chemical gels by crosslinking cellulose acetate using a poly-functional iso-cyanate. The dry materials obtained after solvent extraction with supercritical CO 2 are nano-structured and mainly meso-porous. Correlations between chemical synthesis parameters (reagent concentrations, crosslinking rate and degree of polymerisation) and porous properties (density, porosity, pore size distribution) were highlighted thanks to structural characterizations. An ultra-porous reference aerogel, with a density equals to 0,245 g.cm -3 together with a meso-porous volume of 3,40 cm 3 .g -1 was elaborated. Once in granular shape, this material has a thermal conductivity of 0,029 W.m -1 .K -1 . In addition, carbon materials produced after pyrolysis of the organic matrix and after grinding are nano-structured and nano-porous, even if important structural modifications have occurred during the carbonization process. The elaborated materials are evaluated for applications in relation with energy such as thermal insulation (organic aerogels) but also for energy conversion and storage through electrochemical way (carbon aerogels). (author)

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

    Science.gov (United States)

    Tian, Zhicheng

    The work described in this thesis is divided into three major parts, and all of which involve the exploration of the chemistry of polyphosphazenes. The first part (chapters 2 and 3) of my research is synthesis and study polyphoshazenes for biomedical applications, including polymer drug conjugates and injectable hydrogels for drug or biomolecule delivery. The second part (chapters 4 and 5) focuses on the synthesis of several organic/inorganic hybrid polymeric structures, such as diblock, star, brush and palm tree copolymers using living cationic polymerization and atom transfer radical polymerization techniques. The last part (chapters 6 and 7) is about exploratory synthesis of new polymeric structures with fluorinated side groups or cycloaliphatic side groups, and the study of new structure property relationships. Chapter 1 is an outline of the fundamental concepts for polymeric materials, as such the history, important definitions, and some introductory material for to polymer chemistry and physics. The chemistry and applications of phopshazenes is also briefly described. Chapter 2 is a description of the design, synthesis, and characterization of development of a new class of polymer drug conjugate materials based on biodegradable polyphosphazenes and antibiotics. Poly(dichlorophosphazene), synthesized by a thermal ring opening polymerization, was reacted with up to 25 mol% of ciprofloxacin or norfloxacin and three different amino acid esters (glycine, alanine, or phenylalanine) as cosubstituents via macromolecular substitutions. Nano/microfibers of several selected polymers were prepared by an electrospinning technique. Chapter 3 is concerned with the development of a class of injectable and biodegradable hydrogels based on water-soluble poly(organophosphazenes) containing oligo(ethylene glycol) methyl ethers and glycine ethyl esters. The hydrogels can be obtained by mixing alpha-cyclodextrin aqueous solution and poly(organophosphazenes) aqueous solution in

  15. Material characterization models and test methods for historic building materials

    DEFF Research Database (Denmark)

    Hansen, Tessa Kvist; Peuhkuri, Ruut Hannele; Møller, Eva B.

    2017-01-01

    Predictions of long term hygrothermal performance can be assessed by dynamic hygrothermal simulations, in which material parameters are crucial input. Material parameters for especially historic materials are often unknown; therefore, there is a need to determine important parameters, and simple...

  16. One-Pot Synthesis of Lithium-Rich Cathode Material with Hierarchical Morphology.

    Science.gov (United States)

    Luo, Kun; Roberts, Matthew R; Hao, Rong; Guerrini, Niccoló; Liberti, Emanuela; Allen, Christopher S; Kirkland, Angus I; Bruce, Peter G

    2016-12-14

    Lithium-rich transition metal oxides, Li 1+x TM 1-x O 2 (TM, transition metal), have attracted much attention as potential candidate cathode materials for next generation lithium ion batteries because their high theoretical capacity. Here we present the synthesis of Li[Li 0.2 Ni 0.2 Mn 0.6 ]O 2 using a facile one-pot resorcinol-formaldehyde method. Structural characterization indicates that the material adopts a hierarchical porous morphology consisting of uniformly distributed small pores and disordered large pore structures. The material exhibits excellent electrochemical cycling stability and a good retention of capacity at high rates. The material has been shown to be both advantageous in terms of gravimetric and volumetric capacities over state of the art commercial cathode materials.

  17. Modelling, synthesis and analysis of biorefinery networks

    DEFF Research Database (Denmark)

    Bertran, Maria-Ona

    for the conversion of biomass into chemicals, fuels and energy, because they have the potential to maximize biomass value while reducing emissions. The design of biorefinery networks is a complex decisionmaking problem that involves the selection of feedstocks, processing technologies, products, geographical...... locations, and operating conditions, among others. Unlike petroleumbased processing networks, biorefineries rely on feedstocks that are nonhomogeneous across geographical areas in terms of their availability, type and properties. For this reason, the performance of biorefinery networks depends...... of reactions to convert available biomassbased feedstocks into desired products, the selection of processing routes and technologies from a large set of alternatives, or the generation of hybrid technologies through process intensification. Systematic process synthesis and design methods have been developed...

  18. Application of flexible multibody modelling for control synthesis in mechatronics

    NARCIS (Netherlands)

    Aarts, Ronald G.K.M.; van Dijk, Johannes; Brouwer, Dannis Michel; Jonker, Jan B.; Samin, J.C.; Fisette, P.

    2011-01-01

    The models used in the conceptual phase of the mechatronic design should not be too complicated, yet they should capture the dominant system behaviour. This includes the computation of natural frequencies and mode shapes in a relevant frequency range. For the control system synthesis the low

  19. Quality quantification model of basic raw materials

    Directory of Open Access Journals (Sweden)

    Š. Vilamová

    2016-07-01

    Full Text Available Basic raw materials belong to the key input sources in the production of pig iron. The properties of basic raw materials can be evaluated using a variety of criteria. The essential ones include the physical and chemical properties. Current competitive pressures, however, force the producers of iron more and more often to include cost and logistic criteria into the decision-making process. In this area, however, they are facing a problem of how to convert a variety of vastly different parameters into one evaluation indicator in order to compare the available raw materials. This article deals with the analysis of a model created to evaluate the basic raw materials, which was designed as part of the research.

  20. Synthesis of Chalcone and Flavanone Compound Using Raw Material of Acetophenone and Benzaldehyde Derivative

    Directory of Open Access Journals (Sweden)

    Ismiyarto Ismiyarto

    2010-06-01

    Full Text Available Synthesis of flavanoid compounds of chalcone and flavanone groups have been conducted. Flavanoid Is one of the group natural products which is mostly found in plants and have been proved to have physiological activity as drug. In this research, chalcone proup compounds that being synthesized are: chalcone, 3,4-dimethoxychalcone, 2'-hidroxy-3,4-dimethoxychalcone where as compound of flavanone group that being synthesized is 3',4'-dimethoxyflavanone. The synthesis of chalcone group are carried out based on Claisen-Schmidt reaction by using raw material of aromatic aldehydes and aromatic ketones. The synthesis in carried out by stirring at the room temperature using alkali solution as catalyst and ethanol as solvent. The synthesis of 3',4'-dimethoxyflanone is made based on the nucleophilic 1,4 addition of the unsaturated α,β ketone. The synthesis is made by refluxing 2'-hydroxy-3,4-dimethoxychalcone in alkali condition for 12 hours. The identification of flavanoid compound is carried out by using spectroscopic IR, GC-MS and 1H-NMR methods. The result of each synthesis chalcone group are follows: chalcone as yellowish solid with m.p= 50 °C and the yield is 83.39%; 3,4-dimethoxychalcone as yellow solid with m.p= 57°C and the yield is 76.00% ; 2'-hydroxy-3,4-dimethoxychalcone as orange solid with m.p= 90 °C and the yield is 74.29%, for 3',4'-dimethoxyflavanone as pale yellow solid with m.p= 80 °C and the yield is 72.00%.

  1. Molecular models and simulations of layered materials

    International Nuclear Information System (INIS)

    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

  2. Synthesis and functional properties of nanostructured ceria materials; Synthese und funktionelle Eigenschaften nanostrukturierter Ceroxidmaterialien

    Energy Technology Data Exchange (ETDEWEB)

    Naumann, Meike

    2014-06-02

    Nanostructured ceria tubes have been synthesised using electro spun polymer fibers as templating material. These polymer mats are produced by electro spinning starting with a polymer solution. In a next step polymer fibers are decorated with cer containing sol, which is then dried. To receive ceria tubes the polymer is removed on the one hand by thermal decomposition of the polymer or on the other hand by oxygen plasma treatment of ceria/polymer hybrid material. The resulting ceria tubes have a specific surface area of 98 m2 g-1. TEM, XRD, SAED and Raman investigations show a fully nanostructured crystallinity with cubic fluorine type structure. This obtained material shows a photo catalytic activity within decomposition of methylene blue in the Vis part of the electromagnetic spectrum. This photo catalytic activity can be increased using doping ions of transition and rare earth elements that are introduced in the sol-gel synthesis. Also here XRD and TEM investigations show a fully nano crystalline structure of ceria. Raman spectroscopy verifies the doping of ceria by transition and rare earth elements up to 22% of doping. No phase separation can be observed. The photo catalytic activity can be increased using these doped materials. Additionally a catalytic activity of pure ceria and mixed ceria/zirconia materials have been investigated synthesis of dimethylcarboxilate without water addition. Here a direct dependence between turn over and doping cannot be detected. The dependence can be deduced to the synthesis process of the catalyst. Terminal sensoric properties of doped and undoped ceria (n-type semiconductor) are investigated. The prepared materials are used as chemiresistors against oxygen at temperatures of 700 C. These investigations show a reversible increase of the electrical resistance against oxygen.

  3. Modelling irradiation effects in fusion materials

    DEFF Research Database (Denmark)

    Victoria, M.; Dudarev, S.; Boutard, J.L.

    2007-01-01

    We review the current status of the European fusion materials modelling programme. We describe recent findings and outline potential areas for future development. Large-scale density functional theory (DFT) calculations reveal the structure of the point defects in α-Fe, and highlight the crucial...

  4. Density functional theory and multiscale materials modeling

    Indian Academy of Sciences (India)

    One of the vital ingredients in the theoretical tools useful in materials modeling at all the length scales of interest is the concept of density. In the microscopic length scale, it is the electron density that has played a major role in providing a deeper understanding of chemical binding in atoms, molecules and solids.

  5. Chemical synthesis of Cd-free wide band gap materials for solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Sankapal, B.R.; Sartale, S.D.; Ennaoui, A. [Hahn-Meitner-Institut, Berlin (Germany). Department of Solar Energy Research; Lokhande, C.D. [Shivaji University, Kolhapur (India). Department of Physics

    2004-07-01

    Chemical methods are nowadays very attractive, since they are relatively simple, low cost and convenient for larger area deposition of thin films. In this paper, we outline our work related to the synthesis and characterization of some wide band gap semiconducting material thin films prepared by using solution methods, namely, chemical bath deposition and successive ionic layer adsorption and reaction (SILAR). The optimum preparative parameters are given and respective structural, surface morphological, compositional, optical, and electrical properties are described. Some materials we used in solar cells as buffer layers and achieved remarkable results, which are summarized. (author)

  6. Developments in the synthesis, processing and applications of light-weight metallic materials

    International Nuclear Information System (INIS)

    Mazhar, A.A.; Froes, F.H.; Trindade, B.

    2003-01-01

    The low-density metallic materials aluminium, magnesium and titanium are important in many segments of the world economy, ranging from aerospace to sports equipment. The importance of cost is strongly dependant on the industry being considered: in the construction and automobile industries, cost is extremely important, while in the aerospace and medical industries, performance is emphasized over cost. The paper provides an overview of the synthesis, processing, microstructures, mechanical properties and applications of these lightweight materials and discusses the importance of cost-effective processing. (author)

  7. V2O5 xerogel-poly(ethylene oxide) hybrid material: Synthesis, characterization, and electrochemical properties

    International Nuclear Information System (INIS)

    Guerra, Elidia M.; Ciuffi, Katia J.; Oliveira, Herenilton P.

    2006-01-01

    In this work, we report the synthesis, characterization, and electrochemical properties of vanadium pentoxide xerogel-poly(ethylene oxide) (PEO) hybrid materials obtained by varying the average molecular weight of the organic component as well as the components' ratios. The materials were characterized by X-ray diffraction, ultraviolet/visible and infrared spectroscopies, thermogravimetric analysis, scanning electron microscopy, electron paramagnetic resonance, and cyclic voltammetry. Despite the presence of broad and low intensity peaks, the X-ray diffractograms indicate that the lamellar structure of the vanadium pentoxide xerogel is preserved, with increase in the interplanar spacing, giving evidence of a low-crystalline structure. We found that the electrochemical behaviour of the hybrid materials is quite similar to that found for the V 2 O 5 xerogel alone, and we verified that PEO leads to stabilization and reproducibility of the Li + electrochemical insertion/de-insertion into the V 2 O 5 xerogel structure, which makes these materials potential components of lithium ion batteries. - Graphical abstract: The synthesis, structural and electrochemical properties of vanadium pentoxide xerogel-poly(ethylene oxide) hybrid materials have been described. Despite the presence of broad and low intensity peaks, the X-ray diffractograms indicate that the lamellar structure of the vanadium pentoxide xerogel is preserved. The cyclic voltammetry technique demonstrated that PEO intercalation provides an improvement in the electrochemical properties, mainly with respect to the lithium electroinsertion process into the oxide matrix

  8. Synthesis of biomass derived carbon materials for environmental engineering and energy storage applications

    Science.gov (United States)

    Huggins, Mitchell Tyler

    Biomass derived carbon (BC) can serve as an environmentally and cost effective material for both remediation and energy production/storage applications. The use of locally derived biomass, such as unrefined wood waste, provides a renewable feedstock for carbon material production compared to conventional unrenewable resources like coal. Additionally, energy and capital cost can be reduced through the reduction in transport and processing steps and the use of spent material as a soil amendment. However, little work has been done to evaluate and compare biochar to conventional materials such as granular activated carbon or graphite in advanced applications of Environmental Engineering. In this work I evaluated the synthesis and compared the performance of biochar for different applications in wastewater treatment, nutrient recovery, and energy production and storage. This includes the use of biochar as an electrode and filter media in several bioelectrochemical systems (BES) treating synthetic and industrial wastewater. I also compared the treatment efficiency of granular biochar as a packed bed adsorbent for the primary treatment of high strength brewery wastewater. My studies conclude with the cultivation of fungal biomass to serve as a template for biochar synthesis, controlling the chemical and physical features of the feedstock and avoiding some of the limitations of waste derived materials.

  9. Simulation, design and proof-of-concept of a two-stage continuous hydrothermal flow synthesis reactor for synthesis of functionalized nano-sized inorganic composite materials

    DEFF Research Database (Denmark)

    Zielke, Philipp; Xu, Yu; Simonsen, Søren Bredmose

    2016-01-01

    Computational fluid dynamics simulations were employed to evaluate several mixer geometries for a novel two-stage continuous hydrothermal flow synthesis reactor. The addition of a second stage holds the promise of allowing the synthesis of functionalized nano-materials as for example core-shell...... or decorated particles. Based on the simulation results, a reactor system employing a confined jet mixer in the first and a counter-flow mixer in the second stage was designed and built. The two-stage functionality and synthesis capacity is shown on the example of single- and two-stage syntheses of pure...... and mixed-phase NiO and YSZ particles....

  10. Synthesis, toxicity, biocompatibility, and biomedical applications of graphene and graphene-related materials

    Directory of Open Access Journals (Sweden)

    Gurunathan S

    2016-05-01

    Full Text Available Sangiliyandi Gurunathan, Jin-Hoi Kim Stem Cell and Regenerative Biology, Konkuk University, Seoul, Republic of Korea Abstract: Graphene is a two-dimensional atomic crystal, and since its development it has been applied in many novel ways in both research and industry. Graphene possesses unique properties, and it has been used in many applications including sensors, batteries, fuel cells, supercapacitors, transistors, components of high-strength machinery, and display screens in mobile devices. In the past decade, the biomedical applications of graphene have attracted much interest. Graphene has been reported to have antibacterial, antiplatelet, and anticancer activities. Several salient features of graphene make it a potential candidate for biological and biomedical applications. The synthesis, toxicity, biocompatibility, and biomedical applications of graphene are fundamental issues that require thorough investigation in any kind of applications related to human welfare. Therefore, this review addresses the various methods available for the synthesis of graphene, with special reference to biological synthesis, and highlights the biological applications of graphene with a focus on cancer therapy, drug delivery, bio-imaging, and tissue engineering, together with a brief discussion of the challenges and future perspectives of graphene. We hope to provide a comprehensive review of the latest progress in research on graphene, from synthesis to applications. Keywords: biomedical applications, cancer therapy, drug delivery, graphene, graphene-related materials, tissue engineering, toxicity 

  11. Group Contribution Based Process Flowsheet Synthesis, Design and Modelling

    DEFF Research Database (Denmark)

    d'Anterroches, Loïc; Gani, Rafiqul

    2004-01-01

    This paper presents a process-group-contribution Method to model. simulate and synthesize a flowsheet. The process-group based representation of a flowsheet together with a process "property" model are presented. The process-group based synthesis method is developed on the basis of the computer...... aided molecular design methods and gives the ability to screen numerous process alternatives without the need to use the rigorous process simulation models. The process "property" model calculates the design targets for the generated flowsheet alternatives while a reverse modelling method (also...... developed) determines the design variables matching the target. A simple illustrative example highlighting the main features of the methodology is also presented....

  12. Modeling of sintering of functionally gradated materials

    International Nuclear Information System (INIS)

    Gasik, M.; Zhang, B.

    2001-01-01

    The functionally gradated materials (FGMs) are distinguished from isotropic materials by gradients of composition, phase distribution, porosity, and related properties. For FGMs made by powder metallurgy, sintering control is one of the most important factors. In this study sintering process of FGMs is modeled and simulated with a computer. A new modeling approach was used to formulate equation systems and the model for sintering of gradated hard metals, coupled with heat transfer and grain growth. A FEM module was developed to simulate FGM sintering in conventional, microwave and hybrid conditions, to calculate density, stress and temperature distribution. Behavior of gradated WC-Co hardmetal plate and cone specimens was simulated for various conditions, such as mean particle size, green density distribution and cobalt gradation parameter. The results show that the deformation behavior and stress history of graded powder compacts during heating, sintering and cooling could be predicted for optimization of sintering process. (author)

  13. Probabilistic Modeling of Graded Timber Material Properties

    DEFF Research Database (Denmark)

    Faber, M. H.; Köhler, J.; Sørensen, John Dalsgaard

    2004-01-01

    The probabilistic modeling of timber material characteristics is considered with special emphasis to the modeling of the effect of different quality control and selection procedures used as means for quality grading in the production line. It is shown how statistical models may be established...... on the basis of the same type of information which is normally collected as a part of the quality control procedures and furthermore, how the efficiency of different control procedures may be quantified and compared. The tail behavior of the probability distributions of timber material characteristics plays...... such that they may readily be applied in structural reliability analysis and their format appears to be appropriate for codification purposes of quality control and selection for grading procedures....

  14. Probabilistic Modelling of Timber Material Properties

    DEFF Research Database (Denmark)

    Nielsen, Michael Havbro Faber; Köhler, Jochen; Sørensen, John Dalsgaard

    2001-01-01

    The probabilistic modeling of timber material characteristics is considered with special emphasis to the modeling of the effect of different quality control and selection procedures used as means for grading of timber in the production line. It is shown how statistical models may be established...... on the basis of the same type of information which is normally collected as a part of the quality control procedures and furthermore, how the efficiency of different control procedures may be compared. The tail behavior of the probability distributions of timber material characteristics play an important role...... such that they may readily be applied in structural reliability analysis and the format appears to be appropriate for codification purposes of quality control and selection for grading procedures...

  15. Controlling Magnetic and Ferroelectric Order Through Geometry: Synthesis, Ab Initio Theory, Characterization of New Multi-Ferric Fluoride Materials

    Energy Technology Data Exchange (ETDEWEB)

    Halasyamani, Shiv [Univ. of Houston, TX (United States); Fennie, Craig [Cornell Univ., Ithaca, NY (United States)

    2016-11-03

    We have focused on the synthesis, characterization, and ab initio theory on multi-functional mixed-metal fluorides. With funding from the DOE, we have successfully synthesized and characterized a variety of mixed metal fluoride materials.

  16. Nonconvex Model of Material Growth: Mathematical Theory

    Science.gov (United States)

    Ganghoffer, J. F.; Plotnikov, P. I.; Sokolowski, J.

    2018-06-01

    The model of volumetric material growth is introduced in the framework of finite elasticity. The new results obtained for the model are presented with complete proofs. The state variables include the deformations, temperature and the growth factor matrix function. The existence of global in time solutions for the quasistatic deformations boundary value problem coupled with the energy balance and the evolution of the growth factor is shown. The mathematical results can be applied to a wide class of growth models in mechanics and biology.

  17. A Statistical Model for Synthesis of Detailed Facial Geometry

    OpenAIRE

    Golovinskiy, Aleksey; Matusik, Wojciech; Pfister, Hanspeter; Rusinkiewicz, Szymon; Funkhouser, Thomas

    2006-01-01

    Detailed surface geometry contributes greatly to the visual realism of 3D face models. However, acquiring high-resolution face geometry is often tedious and expensive. Consequently, most face models used in games, virtual reality, or computer vision look unrealistically smooth. In this paper, we introduce a new statistical technique for the analysis and synthesis of small three-dimensional facial features, such as wrinkles and pores. We acquire high-resolution face geometry for people across ...

  18. Encapsulation of nanoclusters in dried gel materials via an inverse micelle/sol gel synthesis

    Science.gov (United States)

    Martino, Anthony; Yamanaka, Stacey A.; Kawola, Jeffrey S.; Showalter, Steven K.; Loy, Douglas A.

    1998-01-01

    A dried gel material sterically entrapping nanoclusters of a catalytically active material and a process to make the material via an inverse micelle/sol-gel synthesis. A surfactant is mixed with an apolar solvent to form an inverse micelle solution. A salt of a catalytically active material, such as gold chloride, is added along with a silica gel precursor to the solution to form a mixture. To the mixture are then added a reducing agent for the purpose of reducing the gold in the gold chloride to atomic gold to form the nanoclusters and a condensing agent to form the gel which sterically entraps the nanoclusters. The nanoclusters are normally in the average size range of from 5-10 nm in diameter with a monodisperse size distribution.

  19. Diffusion in condensed matter methods, materials, models

    CERN Document Server

    Kärger, Jörg

    2005-01-01

    Diffusion as the process of particle transport due to stochastic movement is a phenomenon of crucial relevance for a large variety of processes and materials. This comprehensive, handbook- style survey of diffusion in condensed matter gives detailed insight into diffusion as the process of particle transport due to stochastic movement. Leading experts in the field describe in 23 chapters the different aspects of diffusion, covering microscopic and macroscopic experimental techniques and exemplary results for various classes of solids, liquids and interfaces as well as several theoretical concepts and models. Students and scientists in physics, chemistry, materials science, and biology will benefit from this detailed compilation.

  20. Synthesis and characterizaton of inorganic materials for sodium-ion batteries

    Science.gov (United States)

    Shanmugam, Rengarajan

    Development of low-cost energy storage devices is critical for wide-scale implementation of intermittent renewable energy technologies and improving the electricity grid. Commercial devices remain prohibitively expensive or lack the performance specifications for a wider market reach. Na-ion batteries would perfectly suited for these large-scale applications as the raw materials (such as soda ash, salt, etc.) are plentiful, inexpensive and geographically unconstrained. However, extensive materials research on insertion electrodes is required for better understanding of the electrochemical and structural properties and engineering high performance Na-ion batteries. This thesis research involves exploratory study on new insertion materials with various crystallographic structure-types and extensive characterization of promising new inorganic compositions. Tunnel-type materials, sodium nickel phosphate-Na4Ni7(PO4)6, and sodium cobalt titanate- Na0.8Co0.4Ti1.6O4, were investigated to capitalize on the intrinsic structural stability offered by framework materials. Sol-gel and solid-state reaction synthetic techniques were employed for inorganic powder synthesis. Galvanostatic and potentiostatic testing confirm reversible sodium insertion/de-insertion reactions albeit with inadequate electrochemical characteristics (high voltage hysteresis> 1V). Subsequent efforts involved investigating layer-structured materials supporting fast ionic transport for better electrochemical performance. P2-sodium nickel titanate, Na2/3[Ni1/3Ti2/3]O2 (P2NT), with prismatic sodium co-ordination, was synthesized by solid-state technique. The 'bifunctional' oxide contains Ni2+/4+ and Ti4+/3+ redox couples with redox potentials of 3.6 V, 0.7 V vs. Na/Na+, respectively. This bifunctional approach would simplify electrode processing and provide cost reduction opportunities in battery manufacturing. The structural changes monitored using ex-situ XRD demonstrate a favorably broad solid

  1. Modeling electrical dispersion phenomena in Earth materials

    Directory of Open Access Journals (Sweden)

    D. Patella

    2008-06-01

    Full Text Available It is illustrated that IP phenomena in rocks can be described using conductivity dispersion models deduced as solutions to a 2nd-order linear differential equation describing the motion of a charged particle immersed in an external electrical field. Five dispersion laws are discussed, namely: the non-resonant positive IP model, which leads to the classical Debye-type dispersion law and by extension to the Cole-Cole model, largely used in current practice; the non-resonant negative IP model, which allows negative chargeability values, known in metals at high frequencies, to be explained as an intrinsic physical property of earth materials in specific field cases; the resonant flat, positive or negative IP models, which can explain the presence of peak effects at specific frequencies superimposed on flat, positive or negative dispersion spectra.

  2. Models and materials for generalized Kitaev magnetism

    Science.gov (United States)

    Winter, Stephen M.; Tsirlin, Alexander A.; Daghofer, Maria; van den Brink, Jeroen; Singh, Yogesh; Gegenwart, Philipp; Valentí, Roser

    2017-12-01

    The exactly solvable Kitaev model on the honeycomb lattice has recently received enormous attention linked to the hope of achieving novel spin-liquid states with fractionalized Majorana-like excitations. In this review, we analyze the mechanism proposed by Jackeli and Khaliullin to identify Kitaev materials based on spin-orbital dependent bond interactions and provide a comprehensive overview of its implications in real materials. We set the focus on experimental results and current theoretical understanding of planar honeycomb systems (Na2IrO3, α-Li2IrO3, and α-RuCl3), three-dimensional Kitaev materials (β- and γ-Li2IrO3), and other potential candidates, completing the review with the list of open questions awaiting new insights.

  3. Synthesis of functional materials by radiation and qualification testing of organic materials in nuclear power plant

    International Nuclear Information System (INIS)

    Nho, Young Chang; Kim, Ki Yup; Kang, Phil Hyun and others; Jun, Hong Jae; Suh, Dong Hak; Lee, Young Moo; Min, Byung Kak; Bae, You Han

    2003-05-01

    The radiation crosslinking and grafting can be easily adjusted and is easily reproducible by controlling the radiation dose. These studies aim to develop new biomaterials such as covering for burns and wound, and controlled release of drug. A radiation technology was used to develop PTC materials useful in devices that limit electric fault currents. Radiation-curing of fiber-matrix composites is a promising application. There are a number of advantages to radiation curing of composites, compared with conventional thermal processing. Radiation curing at ambient temperature allows tighter control of part dimensions, and elimination of internal stresses which otherwise occur on cooling and which reduce material strength. These studies involved radiation curing of epoxy resins with various fibers and filler for structural application for aerospace and sport goods. The chain scission is the basis of other radiation treatments aimed at enhancing processing characteristics of polymers. These studies aim to make PTFE powder from PTFE scrap using the radiation degradation which allows incorporation of the material into coatings, inks etc. Low density polyethylene, crosslinked polyethylene, ethylene propylene rubber, and acrylonitrile butadiene rubber as cable insulating, seathing and sealing materials were irradiated for the accelerated ageing tests. Degradation was investigated by measuring dielectric analysis, thermogravimetric analysis, and dynamic mechanical analysis. Dielectric tanδ, storage modulus and loss modulus were increased with irradiation doses. However, decomposition temperature decreased with irradiation doses

  4. RF building block modeling: optimization and synthesis

    NARCIS (Netherlands)

    Cheng, W.

    2012-01-01

    For circuit designers it is desirable to have relatively simple RF circuit models that do give decent estimation accuracy and provide sufficient understanding of circuits. Chapter 2 in this thesis shows a general weak nonlinearity model that meets these demands. Using a method that is related to

  5. Exactly solvable models of material breakdown

    International Nuclear Information System (INIS)

    Duxbury, P.M.; Leath, P.L.

    1994-01-01

    We present the solutions to two simple models for the brittle failure of materials containing random flaws. These solutions provide support for simple scaling theories we had previously developed for more complex models, and refute recent claims that models with random dilution scale in a manner similar to a disorderless material. In particular, we find that for these models, the asymptotic size effect in the average strength is logarithmic, and the failure distribution is of an exponential of an exponential form (often with an algebraic prefactor). The method of solution is also interesting. The failure probability of the quasi-one-dimensional models we solve can be written in terms of a transition matrix introduced by Harlow. For large sample sizes, the largest eigenvalue of this transition matrix approaches one, and our solution rests on a perturbative expansion of the largest eigenvalue about one. The small and intermediate lattice behavior of the model is analyzed by using sparse matrix methods to find the largest eigenvalue of the transition matrix, and the trace of powers of the transition matrix

  6. PETRA. The Forecast Model. Synthesis report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-09-01

    The aim of the PETRA project was to develop a model that could recreate the main aspects involved in the demand for travel. The attainment of this objective requires that the model system should retain a high degree of detail and be based on disaggregate models. This was both to ensure an accurate representation of the underlying behavioural intentions, and allow analysis of the underlying travel demand and related aspects across a number of dimensions. This has been achieved in all main respects. The model system is capable of close reproduction of the observed behaviour and generally responds as expected to changes, exhibiting consistent and plausible reactions. The dis-aggregation of the forecast population, according to the various criteria, allows the model to clearly illustrates the behavioural differences between different population segments. Thus, it seems reasonable to conclude that PETRA is capable of detailed analyses of the distributional and behavioural effects of policy changes. (au) EFP-94. 20 refs.

  7. Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

    International Nuclear Information System (INIS)

    Ridder, Barbara; Foertsch, Tobias C.; Welle, Alexander; Mattes, Daniela S.; Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander; Meier, Michael A.R.; Breitling, Frank

    2016-01-01

    Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm"2. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm"2, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

  8. Development of a poly(dimethylacrylamide) based matrix material for solid phase high density peptide array synthesis employing a laser based material transfer

    Energy Technology Data Exchange (ETDEWEB)

    Ridder, Barbara [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Foertsch, Tobias C. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Welle, Alexander [Karlsruhe Nano Micro Facility (KNMF), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Mattes, Daniela S. [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Bojnicic-Kninski, Clemens M. von; Loeffler, Felix F.; Nesterov-Mueller, Alexander [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Meier, Michael A.R., E-mail: m.a.r.meier@kit.edu [Institute of Organic Chemistry (IOC), Karlsruhe Institute of Technology (KIT), Fritz-Haber-Weg 6, 76131 Karlsruhe (Germany); Breitling, Frank, E-mail: frank.breitling@kit.edu [Institute of Microstructure Technology (IMT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2016-12-15

    Highlights: • New matrix material for peptide array synthesis from a ‘solid solvent’. • Resolution was increased with possible spot densities of up to 20.000 spots per cm{sup 2}. • The coupling depth and the effectiveness of washing steps analyzed by ToF-SIMS. • Adaptations and custom changes of the matrix material are possible. - Abstract: Poly(dimethylacrylamide) (PDMA) based matrix materials were developed for laser-based in situ solid phase peptide synthesis to produce high density arrays. In this specific array synthesis approach, amino acid derivatives are embedded into a matrix material, serving as a “solid” solvent material at room temperature. Then, a laser pulse transfers this mixture to the target position on a synthesis slide, where the peptide array is synthesized. Upon heating above the glass transition temperature of the matrix material, it softens, allowing diffusion of the amino acid derivatives to the synthesis surface and serving as a solvent for peptide bond formation. Here, we synthesized PDMA six-arm star polymers, offering the desired matrix material properties, using atom transfer radical polymerization. With the synthesized polymers as matrix material, we structured and synthesized arrays with combinatorial laser transfer. With densities of up to 20,000 peptide spots per cm{sup 2}, the resolution could be increased compared to the commercially available standard matrix material. Time-of-Flight Secondary Ion Mass Spectrometry experiments revealed the penetration behavior of an amino acid derivative into the prepared acceptor synthesis surface and the effectiveness of the washing protocols.

  9. Contingencies and metacontingencies: Toward a synthesis of behavior analysis and cultural materialism

    Science.gov (United States)

    Glenn, Sigrid S.

    1988-01-01

    A synthesis of cultural materialism and behavior analysis might increase the scientific and technological value of both fields. Conceptual and substantive relations between the two fields show important similarities, particularly with regard to the causal role of the environment in behavioral and cultural evolution. Key concepts in Marvin Harris's cultural materialist theories are outlined. A distinction is made between contingencies at the behavioral level of analysis (contingencies of reinforcement) and contingencies at the cultural level of analysis (metacontingencies). Relations between the two kinds of contingencies are explored in cultural practices from paleolithic to industrial sociocultural systems. A synthesis of these two fields may offer the opportunity to resolve serious problems currently facing modern cultures. PMID:22478011

  10. Recent Advances in Two-Dimensional Materials with Charge Density Waves: Synthesis, Characterization and Applications

    Directory of Open Access Journals (Sweden)

    Mongur Hossain

    2017-10-01

    Full Text Available Recently, two-dimensional (2D charge density wave (CDW materials have attracted extensive interest due to potential applications as high performance functional nanomaterials. As other 2D materials, 2D CDW materials are layered materials with strong in-plane bonding and weak out-of-plane interactions enabling exfoliation into layers of single unit cell thickness. Although bulk CDW materials have been studied for decades, recent developments in nanoscale characterization and device fabrication have opened up new opportunities allowing applications such as oscillators, electrodes in supercapacitors, energy storage and conversion, sensors and spinelectronic devices. In this review, we first outline the synthesis techniques of 2D CDW materials including mechanical exfoliation, liquid exfoliation, chemical vapor transport (CVT, chemical vapor deposition (CVD, molecular beam epitaxy (MBE and electrochemical exfoliation. Then, the characterization procedure of the 2D CDW materials such as temperature-dependent Raman spectroscopy, temperature-dependent resistivity, magnetic susceptibility and scanning tunneling microscopy (STM are reviewed. Finally, applications of 2D CDW materials are reviewed.

  11. Precision Synthesis of Functional Polysaccharide Materials by Phosphorylase-Catalyzed Enzymatic Reactions

    Directory of Open Access Journals (Sweden)

    Jun-ichi Kadokawa

    2016-04-01

    Full Text Available In this review article, the precise synthesis of functional polysaccharide materials using phosphorylase-catalyzed enzymatic reactions is presented. This particular enzymatic approach has been identified as a powerful tool in preparing well-defined polysaccharide materials. Phosphorylase is an enzyme that has been employed in the synthesis of pure amylose with a precisely controlled structure. Similarly, using a phosphorylase-catalyzed enzymatic polymerization, the chemoenzymatic synthesis of amylose-grafted heteropolysaccharides containing different main-chain polysaccharide structures (e.g., chitin/chitosan, cellulose, alginate, xanthan gum, and carboxymethyl cellulose was achieved. Amylose-based block, star, and branched polymeric materials have also been prepared using this enzymatic polymerization. Since phosphorylase shows a loose specificity for the recognition of substrates, different sugar residues have been introduced to the non-reducing ends of maltooligosaccharides by phosphorylase-catalyzed glycosylations using analog substrates such as α-d-glucuronic acid and α-d-glucosamine 1-phosphates. By means of such reactions, an amphoteric glycogen and its corresponding hydrogel were successfully prepared. Thermostable phosphorylase was able to tolerate a greater variance in the substrate structures with respect to recognition than potato phosphorylase, and as a result, the enzymatic polymerization of α-d-glucosamine 1-phosphate to produce a chitosan stereoisomer was carried out using this enzyme catalyst, which was then subsequently converted to the chitin stereoisomer by N-acetylation. Amylose supramolecular inclusion complexes with polymeric guests were obtained when the phosphorylase-catalyzed enzymatic polymerization was conducted in the presence of the guest polymers. Since the structure of this polymeric system is similar to the way that a plant vine twines around a rod, this polymerization system has been named

  12. Ion beams provided by small accelerators for material synthesis and characterization

    Science.gov (United States)

    Mackova, Anna; Havranek, Vladimir

    2017-06-01

    The compact, multipurpose electrostatic tandem accelerators are extensively used for production of ion beams with energies in the range from 400 keV to 24 MeV of almost all elements of the periodic system for the trace element analysis by means of nuclear analytical methods. The ion beams produced by small accelerators have a broad application, mainly for material characterization (Rutherford Back-Scattering spectrometry, Particle Induced X ray Emission analysis, Nuclear Reaction Analysis and Ion-Microprobe with 1 μm lateral resolution among others) and for high-energy implantation. Material research belongs to traditionally progressive fields of technology. Due to the continuous miniaturization, the underlying structures are far beyond the analytical limits of the most conventional methods. Ion Beam Analysis (IBA) techniques provide this possibility as they use probes of similar or much smaller dimensions (particles, radiation). Ion beams can be used for the synthesis of new progressive functional nanomaterials for optics, electronics and other applications. Ion beams are extensively used in studies of the fundamental energetic ion interaction with matter as well as in the novel nanostructure synthesis using ion beam irradiation in various amorphous and crystalline materials in order to get structures with extraordinary functional properties. IBA methods serve for investigation of materials coming from material research, industry, micro- and nano-technology, electronics, optics and laser technology, chemical, biological and environmental investigation in general. Main research directions in laboratories employing small accelerators are also the preparation and characterization of micro- and nano-structured materials which are of interest for basic and oriented research in material science, and various studies of biological, geological, environmental and cultural heritage artefacts are provided too.

  13. Modeling and synthesis of strong ground motion

    Indian Academy of Sciences (India)

    There have been many developments in modeling techniques, and ... damage life and property in a city or region. How- ... quake of 26 January 2001 as a case study. 2. ...... quake derived from a dense strong-motion network; Bull. Seismol.

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

    Science.gov (United States)

    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

  15. One-Step Facile Synthesis of a Simple Hole Transport Material for Efficient Perovskite Solar Cells

    KAUST Repository

    Chen, Hu

    2016-04-04

    A hole transporting material was designed for use in perovskite solar cells, with a facile one-step synthesis from inexpensive, com-mercially available reagents. The molecule comprises a central fluorinated phenyl core with pendant aryl amines, namely, 3,6-difluoro-N1,N1,N2,N2,N4,N4,N5,N5-octakis(4-methoxyphenyl)benzene-1,2,4,5-tetraamine (DFTAB). A power conversion efficiency of up to 10.4% was achieved in a mesoporous perovskite device architecture. The merits of a simple and potentially low cost syn-thetic route as well as promising performance in perovskite devices, encourages further development of this materials class as new low-cost hole transporting materials for the scale up of perovskite solar cells.

  16. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

    Science.gov (United States)

    Peng, Qing; Dearden, Albert K; Crean, Jared; Han, Liang; Liu, Sheng; Wen, Xiaodong; De, Suvranu

    2014-01-01

    Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the “wonder material” graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new materials make them highly promising for applications in next generation nanoelectronics. Here, we briefly review their properties, including structural, mechanical, physical, and chemical properties, as well as their synthesis and applications in nanotechnology. Graphyne is better than graphene in directional electronic properties and charge carriers. With a band gap and magnetism, graphone and graphane show important applications in nanoelectronics and spintronics. Because these materials are close to graphene and will play important roles in carbon-based electronic devices, they deserve further, careful, and thorough studies for nanotechnology applications. PMID:24808721

  17. One-Step Facile Synthesis of a Simple Hole Transport Material for Efficient Perovskite Solar Cells

    KAUST Repository

    Chen, Hu; Bryant, Daniel; Troughton, Joel; Kirkus, Mindaugas; Neophytou, Marios; Miao, Xiaohe; Durrant, James R.; McCulloch, Iain

    2016-01-01

    A hole transporting material was designed for use in perovskite solar cells, with a facile one-step synthesis from inexpensive, com-mercially available reagents. The molecule comprises a central fluorinated phenyl core with pendant aryl amines, namely, 3,6-difluoro-N1,N1,N2,N2,N4,N4,N5,N5-octakis(4-methoxyphenyl)benzene-1,2,4,5-tetraamine (DFTAB). A power conversion efficiency of up to 10.4% was achieved in a mesoporous perovskite device architecture. The merits of a simple and potentially low cost syn-thetic route as well as promising performance in perovskite devices, encourages further development of this materials class as new low-cost hole transporting materials for the scale up of perovskite solar cells.

  18. Advances in design and modeling of porous materials

    Science.gov (United States)

    Ayral, André; Calas-Etienne, Sylvie; Coasne, Benoit; Deratani, André; Evstratov, Alexis; Galarneau, Anne; Grande, Daniel; Hureau, Matthieu; Jobic, Hervé; Morlay, Catherine; Parmentier, Julien; Prelot, Bénédicte; Rossignol, Sylvie; Simon-Masseron, Angélique; Thibault-Starzyk, Frédéric

    2015-07-01

    This special issue of the European Physical Journal Special Topics is dedicated to selected papers from the symposium "High surface area porous and granular materials" organized in the frame of the conference "Matériaux 2014", held on November 24-28, 2014 in Montpellier, France. Porous materials and granular materials gather a wide variety of heterogeneous, isotropic or anisotropic media made of inorganic, organic or hybrid solid skeletons, with open or closed porosity, and pore sizes ranging from the centimeter scale to the sub-nanometer scale. Their technological and industrial applications cover numerous areas from building and civil engineering to microelectronics, including also metallurgy, chemistry, health, waste water and gas effluent treatment. Many emerging processes related to environmental protection and sustainable development also rely on this class of materials. Their functional properties are related to specific transfer mechanisms (matter, heat, radiation, electrical charge), to pore surface chemistry (exchange, adsorption, heterogeneous catalysis) and to retention inside confined volumes (storage, separation, exchange, controlled release). The development of innovative synthesis, shaping, characterization and modeling approaches enables the design of advanced materials with enhanced functional performance. The papers collected in this special issue offer a good overview of the state-of-the-art and science of these complex media. We would like to thank all the speakers and participants for their contribution to the success of the symposium. We also express our gratitude to the organization committee of "Matériaux 2014". We finally thank the reviewers and the staff of the European Physical Journal Special Topics who made the publication of this special issue possible.

  19. An improved interfacial bonding model for material interface modeling

    Science.gov (United States)

    Lin, Liqiang; Wang, Xiaodu; Zeng, Xiaowei

    2016-01-01

    An improved interfacial bonding model was proposed from potential function point of view to investigate interfacial interactions in polycrystalline materials. It characterizes both attractive and repulsive interfacial interactions and can be applied to model different material interfaces. The path dependence of work-of-separation study indicates that the transformation of separation work is smooth in normal and tangential direction and the proposed model guarantees the consistency of the cohesive constitutive model. The improved interfacial bonding model was verified through a simple compression test in a standard hexagonal structure. The error between analytical solutions and numerical results from the proposed model is reasonable in linear elastic region. Ultimately, we investigated the mechanical behavior of extrafibrillar matrix in bone and the simulation results agreed well with experimental observations of bone fracture. PMID:28584343

  20. Cathode materials produced by spray flame synthesis for lithium ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Hamid, NoorAshrina Binti A.

    2013-07-03

    Lithium ion batteries are one of the most enthralling rechargeable energy storage systems for portable application due to their high energy density. Nevertheless, with respect to electromobility innovation towards better electrochemical properties such as higher energy and power density is required. Altering the cathode material used in Li-ion batteries is favorable since the mass- and volume performance is closely related to the cathode electrode mass. Instead of using LiCoO{sub 2} as cathode electrode, LiFePO{sub 4} has gained serious attention as this material owns a high theoretical capacity of 170 mAh g{sup -1}. It is non-toxic, cheap and consists of abundant materials but suffers from low electronic and ionic conductivity. Utilization of nanotechnology methods in combination with composite formation is known to cure this problem effectively. In this work, a new combination of techniques using highly scalable gas-phase synthesis namely spray-flame synthesis and subsequent solid-state reaction has been used to synthesize nanocomposite LiFePO{sub 4}/C. At first this work deals with the formation and characterization of nanosize FePO{sub 4} from a solution of iron(III)acetylacetonate and tributyl phosphate in toluene using spray-flame synthesis. It was shown that a subsequent solid state reaction with Li{sub 2}CO{sub 3} and glucose yielded a LiFePO{sub 4}/C nanocomposite with very promising electrochemical properties. Based on these initial findings the influence of two synthesis parameter - carbon content and annealing temperature - was investigated towards the physicochemical properties of LiFePO{sub 4}/C. It was shown that an annealing temperature of 700 C leads to high purity composite materials consisting of crystalline LiFePO{sub 4} with crystallite sizes well below 100 nm and amorphous carbon consisting of disordered and graphite-like carbon. Variation of glucose amount between 10 and 30 wt% resulted in carbon contents between 2.1 and 7.3 wt%. In parallel

  1. Cathode materials produced by spray flame synthesis for lithium ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Hamid, NoorAshrina Binti A.

    2013-07-03

    Lithium ion batteries are one of the most enthralling rechargeable energy storage systems for portable application due to their high energy density. Nevertheless, with respect to electromobility innovation towards better electrochemical properties such as higher energy and power density is required. Altering the cathode material used in Li-ion batteries is favorable since the mass- and volume performance is closely related to the cathode electrode mass. Instead of using LiCoO{sub 2} as cathode electrode, LiFePO{sub 4} has gained serious attention as this material owns a high theoretical capacity of 170 mAh g{sup -1}. It is non-toxic, cheap and consists of abundant materials but suffers from low electronic and ionic conductivity. Utilization of nanotechnology methods in combination with composite formation is known to cure this problem effectively. In this work, a new combination of techniques using highly scalable gas-phase synthesis namely spray-flame synthesis and subsequent solid-state reaction has been used to synthesize nanocomposite LiFePO{sub 4}/C. At first this work deals with the formation and characterization of nanosize FePO{sub 4} from a solution of iron(III)acetylacetonate and tributyl phosphate in toluene using spray-flame synthesis. It was shown that a subsequent solid state reaction with Li{sub 2}CO{sub 3} and glucose yielded a LiFePO{sub 4}/C nanocomposite with very promising electrochemical properties. Based on these initial findings the influence of two synthesis parameter - carbon content and annealing temperature - was investigated towards the physicochemical properties of LiFePO{sub 4}/C. It was shown that an annealing temperature of 700 C leads to high purity composite materials consisting of crystalline LiFePO{sub 4} with crystallite sizes well below 100 nm and amorphous carbon consisting of disordered and graphite-like carbon. Variation of glucose amount between 10 and 30 wt% resulted in carbon contents between 2.1 and 7.3 wt%. In parallel

  2. Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling

    Directory of Open Access Journals (Sweden)

    Nour E. A. Abdel-Sattar

    2017-01-01

    Full Text Available This paper reports on the synthesis of new thiazole derivatives that could be profitably exploited in medical treatment of tumors. Molecular electronic structures have been modeled within density function theory (DFT framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. X-ray crystallographic data of one of the new compounds is measured and used to support and verify the theoretical results.

  3. Sound Synthesis of Objects Swinging through Air Using Physical Models

    Directory of Open Access Journals (Sweden)

    Rod Selfridge

    2017-11-01

    Full Text Available A real-time physically-derived sound synthesis model is presented that replicates the sounds generated as an object swings through the air. Equations obtained from fluid dynamics are used to determine the sounds generated while exposing practical parameters for a user or game engine to vary. Listening tests reveal that for the majority of objects modelled, participants rated the sounds from our model as plausible as actual recordings. The sword sound effect performed worse than others, and it is speculated that one cause may be linked to the difference between expectations of a sound and the actual sound for a given object.

  4. Material Models for the Human Torso Finite Element Model

    Science.gov (United States)

    2018-04-04

    44-mm standard for body armors required ballistic tests of armor backed by Roma Plastilina clay . The scope has expanded to include hard armors as...conditions were not fully considered, and that the connections between the clay -backed deflections and goat lethality were preliminary results... viscosity component needed to represent organic tissue in the Mat77 material model. Material characterizations from the published literature were drawn

  5. Material Ecocriticism: Materiality, Agency, and Models of Narrativity

    Directory of Open Access Journals (Sweden)

    Serenella Iovino

    2012-01-01

    Full Text Available The proliferation of studies bearing on the intellectual movement known as the "new materialisms" evinces that a material turn is becoming an important paradigm in environmental humanities. Ranging from social and science studies, feminism, to anthropology, geography, environmental philosophies and animal studies, this approach is bringing innovative ways of considering matter and material relations that, coupled with reflections on agency, text, and narrativity, are going to impact ecocriticism in an unprecedented way.In consideration of the relevance of this debate, we would like to draw for Ecozon@'s readers an introductory map of the new paradigm and introduce what can be called "material ecocriticism." We will illustrate what we consider to be its main features, situating them in the conceptual horizons of the new materialisms. From this genealogical sketch, we will examine the re-definitions of concepts like matter, agency, discursivity, and intentionality, with regard to their effects on ecocriticism and in terms of their ethical perspectives.

  6. Modelling irradiation effects in fusion materials

    International Nuclear Information System (INIS)

    Victoria, M.; Dudarev, S.; Boutard, J.L.; Diegele, E.; Laesser, R.; Almazouzi, A.; Caturla, M.J.; Fu, C.C.; Kaellne, J.; Malerba, L.; Nordlund, K.; Perlado, M.; Rieth, M.; Samaras, M.; Schaeublin, R.; Singh, B.N.; Willaime, F.

    2007-01-01

    We review the current status of the European fusion materials modelling programme. We describe recent findings and outline potential areas for future development. Large-scale density functional theory (DFT) calculations reveal the structure of the point defects in α-Fe, and highlight the crucial part played by magnetism. The calculations give accurate migration energies of point defects and the strength of their interaction with He atoms. Kinetic models based on DFT results reproduce the stages of radiation damage recovery in iron, and stages of He-desorption from pre-implanted iron. Experiments aimed at validating the models will be carried out in the future using a multi-beam ion irradiation facility chosen for its versatility and rapid feedback

  7. Modelling irradiation effects in fusion materials

    Energy Technology Data Exchange (ETDEWEB)

    Victoria, M. [Instituto de Fusion Nuclear, Universidad Politecnica de Madrid, c/Jose Gutierrez Abascal 2, 28006 Madrid (Spain); Dudarev, S. [EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB, UK and Department of Physics, Imperial College, Exhibition Road, London SW7 2AZ (United Kingdom); Boutard, J.L. [EFDA-CSU Garching, Boltzmannstrasse 2, D-85748 Garching (Germany)], E-mail: jean-louis.boutard@tech.efda.org; Diegele, E.; Laesser, R. [EFDA-CSU Garching, Boltzmannstrasse 2, D-85748 Garching (Germany); Almazouzi, A. [Structural Materials Expert Group, Nuclear Materials Science Institute, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Caturla, M.J. [Departamento de Fisica Aplicada, Universidad de Alicante, 03690 San Vicente de Raspeig (Spain); Fu, C.C. [Service de Metallurgie Physique, CEA/Saclay, F-91191 Gif sur Yvette Cedex (France); Kaellne, J. [Department of Engineering Sciences, Uppsala University, Box 534, S-751 21 Uppsala (Sweden); Malerba, L. [Structural Materials Expert Group, Nuclear Materials Science Institute, SCK-CEN, Boeretang 200, B-2400 Mol (Belgium); Nordlund, K. [Association EURATOM-Tekes, Accelerator Laboratory, P.O. Box 43, 00014 University of Helsinki (Finland); Perlado, M. [Instituto de Fusion Nuclear, Universidad Politecnica de Madrid, c/Jose Gutierrez Abascal 2, 28006 Madrid (Spain); Rieth, M. [Forschungszentrum Karlsruhe, Institut fuer Materialforschung I, P.O. Box 3640, D-76021 Karlsruhe (Germany); Samaras, M. [Paul Scherrer Institute, Nuclear Energy and Safety Department, CH-5232 Villigen PSI (Switzerland); Schaeublin, R. [Ecole Polytechnique Federale de Lausanne (EPFL), Centre de Recherches en Physique des Plasmas, Association Euratom-Confederation Suisse, CH-5232 Villigen PSI (Switzerland); Singh, B.N. [Department of Materials Research, Risoe National Laboratory, DK-4000 Roskilde (Denmark); Willaime, F. [Service de Metallurgie Physique, CEA/Saclay, F-91191 Gif sur Yvette Cedex (France)

    2007-10-15

    We review the current status of the European fusion materials modelling programme. We describe recent findings and outline potential areas for future development. Large-scale density functional theory (DFT) calculations reveal the structure of the point defects in {alpha}-Fe, and highlight the crucial part played by magnetism. The calculations give accurate migration energies of point defects and the strength of their interaction with He atoms. Kinetic models based on DFT results reproduce the stages of radiation damage recovery in iron, and stages of He-desorption from pre-implanted iron. Experiments aimed at validating the models will be carried out in the future using a multi-beam ion irradiation facility chosen for its versatility and rapid feedback.

  8. Applications of Continuous-Flow Photochemistry in Organic Synthesis, Material Science, and Water Treatment.

    Science.gov (United States)

    Cambié, Dario; Bottecchia, Cecilia; Straathof, Natan J W; Hessel, Volker; Noël, Timothy

    2016-09-14

    Continuous-flow photochemistry in microreactors receives a lot of attention from researchers in academia and industry as this technology provides reduced reaction times, higher selectivities, straightforward scalability, and the possibility to safely use hazardous intermediates and gaseous reactants. In this review, an up-to-date overview is given of photochemical transformations in continuous-flow reactors, including applications in organic synthesis, material science, and water treatment. In addition, the advantages of continuous-flow photochemistry are pointed out and a thorough comparison with batch processing is presented.

  9. Mathematical Model of Synthesis Catalyst with Local Reaction Centers

    Directory of Open Access Journals (Sweden)

    I. V. Derevich

    2017-01-01

    Full Text Available The article considers a catalyst granule with a porous ceramic passive substrate and point active centers on which an exothermic synthesis reaction occurs. A rate of the chemical reaction depends on the temperature according to the Arrhenius law. Heat is removed from the pellet surface in products of synthesis due to heat transfer. In our work we first proposed a model for calculating the steady-state temperature of a catalyst pellet with local reaction centers. Calculation of active centers temperature is based on the idea of self-consistent field (mean-field theory. At first, it is considered that powers of the reaction heat release at the centers are known. On the basis of the found analytical solution, which describes temperature distribution inside the granule, the average temperature of the reaction centers is calculated, which then is inserted in the formula for heat release. The resulting system of transcendental algebraic equations is transformed into a system of ordinary differential equations of relaxation type and solved numerically to achieve a steady-state value. As a practical application, the article considers a Fischer-Tropsch synthesis catalyst granule with active cobalt metallic micro-particles. Cobalt micro-particles are the centers of the exothermic reaction of hydrocarbons macromolecular synthesis. Synthesis occurs as a result of absorption of the components of the synthesis gas on metallic cobalt. The temperature distribution inside the granule for a single local center and reaction centers located on the same granule diameter is found. It was found that there is a critical temperature of reactor exceeding of which leads to significant local overheating of the centers - thermal explosion. The temperature distribution with the local reaction centers is qualitatively different from the granule temperature, calculated in the homogeneous approximation. It is shown that, in contrast to the homogeneous approximation, the

  10. New materials graphyne, graphdiyne, graphone, and graphane: review of properties, synthesis, and application in nanotechnology

    Directory of Open Access Journals (Sweden)

    Peng Q

    2014-04-01

    Full Text Available Qing Peng,1 Albert K Dearden,2 Jared Crean,1 Liang Han,1 Sheng Liu,3 Xiaodong Wen,4,5 Suvranu De11Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, NY, USA; 2Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, NY, USA; 3Institute for Microsystems, School of Mechanical Engineering, Huazhong University of Science and Technology, Wuhan, People's Republic of China; 4State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan, People's Republic of China; 5Synfuels China Co, Ltd, Huairou, Beijing, People's Republic of ChinaAbstract: Plenty of new two-dimensional materials including graphyne, graphdiyne, graphone, and graphane have been proposed and unveiled after the discovery of the "wonder material" graphene. Graphyne and graphdiyne are two-dimensional carbon allotropes of graphene with honeycomb structures. Graphone and graphane are hydrogenated derivatives of graphene. The advanced and unique properties of these new materials make them highly promising for applications in next generation nanoelectronics. Here, we briefly review their properties, including structural, mechanical, physical, and chemical properties, as well as their synthesis and applications in nanotechnology. Graphyne is better than graphene in directional electronic properties and charge carriers. With a band gap and magnetism, graphone and graphane show important applications in nanoelectronics and spintronics. Because these materials are close to graphene and will play important roles in carbon-based electronic devices, they deserve further, careful, and thorough studies for nanotechnology applications.Keywords: two-dimensional materials, graphene-like structures, properties and synthesis, nanotechnology applications, graphyne, hydrogenation of grapheme

  11. Combustion synthesis of TiC-based materials: Mechanisms, densification, and properties

    International Nuclear Information System (INIS)

    LaSalvia, J.C.; Meyers, M.A.

    1995-01-01

    The micromechanisms involved in the combustion synthesis of a Ti-C-Ni-Mo mixture resulting in the formation of a TiC-based composite were examined using the combustion wave quenching technique developed by Rogachev et al. At the micron level, the main reaction occurs at the interface between a Ti-Ni-C melt and C particles, resulting in the formation of a solid TiC x layer on the C particles. This layer undergoes a successive process of rapid growth and decomposition into TiC x spherules until all of the C particle is consumed. This mechanism is consistent with the apparent activation energy (E = 100 kJ/mol) for the process obtained from a macrokinetic investigation of the system. The apparent uniformity in size (d = 1 μm) of the TiC x spherules upon formation indicates a critical condition in the stability of the energetics involved in the process. These TiC x spherules undergo growth due to Ostwald ripening and coalescence mechanisms resulting in a final apparent size of 2.5 μm. For the compositions investigated, the addition of Mo did not affect either the micromechanisms or macrokinetics of the combustion synthesis process. Densification of the porous body after the combustion synthesis process can be carried out while it is still in a easily deformable state. The highly porous body is densified by a combination of fracture (communition), plastic deformation, and sintering. The mechanisms are identified for the case of combustion synthesized TiC. Mechanical properties and microstructures of a number of materials (e.g. TiC, TiB 2 , Al 2 O 3 -TiB 2 , TiB 2 -SiC, TiC-Ni-Mo) produced by combustion synthesis combined with a high-velocity forging step are reviewed

  12. Superficial tension: experimental model with simple materials

    Directory of Open Access Journals (Sweden)

    Tintori Ferreira, María Alejandra

    2012-09-01

    Full Text Available In this work appears a didactic offer based on an experimental activity using materials of very low cost, orientated to achieving that the student understand and interpret the phenomenon of superficial tension together with the importance of the modeling in sciences. It has as principal aim of education bring the student over to the mechanics of the static fluids and the intermolecular forces, combining scientific contents with questions near to the student what provides an additional motivation to the reflection of the scientific investigation.

  13. Management Model Applicable to Metallic Materials Industry

    Directory of Open Access Journals (Sweden)

    Adrian Ioana

    2013-02-01

    Full Text Available This paper presents an algorithmic analysis of the marketing mix in metallurgy. It also analyzes the main correlations and their optimizing possibilities through an efficient management. Thus, both the effect and the importance of the marketing mix, for components (the four “P-s” areanalyzed in the materials’ industry, but their correlations as well, with the goal to optimize the specific management. There are briefly presented the main correlations between the 4 marketing mix components (the 4 “P-s” for a product within the materials’ industry, including aspects regarding specific management.Keywords: Management Model, Materials Industry, Marketing Mix, Correlations.

  14. Device and materials modeling in PEM fuel cells

    National Research Council Canada - National Science Library

    Paddison, Stephen J; Promislow, Keith

    2009-01-01

    .... Materials modeling include subjects relating to the membrane and the catalyst such as proton conduction, atomistic structural modeling, quantum molecular dynamics, and molecular-level modeling...

  15. Synthesis of novel inorganic-organic hybrid materials for simultaneous adsorption of metal ions and organic molecules in aqueous solution

    Energy Technology Data Exchange (ETDEWEB)

    Jin, Xinliang [State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Institute of Biochemical Engineering and Environmental Technology, Lanzhou University, Lanzhou 730000 (China); Li, Yanfeng, E-mail: liyf@lzu.edu.cn [State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Institute of Biochemical Engineering and Environmental Technology, Lanzhou University, Lanzhou 730000 (China); Yu, Cui; Ma, Yingxia; Yang, Liuqing; Hu, Huaiyuan [State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Institute of Biochemical Engineering and Environmental Technology, Lanzhou University, Lanzhou 730000 (China)

    2011-12-30

    Highlights: Black-Right-Pointing-Pointer Novel hybrid materials were synthesized and employed in the absorption of heavy metal and organic pollutants. Black-Right-Pointing-Pointer A novel method for amphiphilic adsorbent material synthesis was first reported in this paper. Black-Right-Pointing-Pointer The adsorbent material showed excellent adsorption capacity to Pb(II) and phenol. - Abstract: In this paper, atom transfer radical polymerization (ATRP) and radical grafting polymerization were combined to synthesize a novel amphiphilic hybrid material, meanwhile, the amphiphilic hybrid material was employed in the absorption of heavy metal and organic pollutants. After the formation of attapulgite (ATP) ATRP initiator, ATRP block copolymers of styrene (St) and divinylbenzene (DVB) were grafted from it as ATP-P(S-b-DVB). Then radical polymerization of acrylonitrile (AN) was carried out with pendent double bonds in the DVD units successfully, finally we got the inorganic-organic hybrid materials ATP-P(S-b-DVB-g-AN). A novel amphiphilic hybrid material ATP-P(S-b-DVB-g-AO) (ASDO) was obtained after transforming acrylonitrile (AN) units into acrylamide oxime (AO) as hydrophilic segment. The adsorption capacity of ASDO for Pb(II) could achieve 131.6 mg/g, and the maximum removal capacity of ASDO towards phenol was found to be 18.18 mg/g in the case of monolayer adsorption at 30 Degree-Sign C. The optimum pH was 5 for both lead and phenol adsorption. The adsorption kinetic suited pseudo-second-order equation and the equilibrium fitted the Freundlich model very well under optimal conditions. At the same time FT-IR, TEM and TGA were also used to study its structure and property.

  16. Serotonin synthesis, release and reuptake in terminals: a mathematical model

    Directory of Open Access Journals (Sweden)

    Best Janet

    2010-08-01

    Full Text Available Abstract Background Serotonin is a neurotransmitter that has been linked to a wide variety of behaviors including feeding and body-weight regulation, social hierarchies, aggression and suicidality, obsessive compulsive disorder, alcoholism, anxiety, and affective disorders. Full understanding of serotonergic systems in the central nervous system involves genomics, neurochemistry, electrophysiology, and behavior. Though associations have been found between functions at these different levels, in most cases the causal mechanisms are unknown. The scientific issues are daunting but important for human health because of the use of selective serotonin reuptake inhibitors and other pharmacological agents to treat disorders in the serotonergic signaling system. Methods We construct a mathematical model of serotonin synthesis, release, and reuptake in a single serotonergic neuron terminal. The model includes the effects of autoreceptors, the transport of tryptophan into the terminal, and the metabolism of serotonin, as well as the dependence of release on the firing rate. The model is based on real physiology determined experimentally and is compared to experimental data. Results We compare the variations in serotonin and dopamine synthesis due to meals and find that dopamine synthesis is insensitive to the availability of tyrosine but serotonin synthesis is sensitive to the availability of tryptophan. We conduct in silico experiments on the clearance of extracellular serotonin, normally and in the presence of fluoxetine, and compare to experimental data. We study the effects of various polymorphisms in the genes for the serotonin transporter and for tryptophan hydroxylase on synthesis, release, and reuptake. We find that, because of the homeostatic feedback mechanisms of the autoreceptors, the polymorphisms have smaller effects than one expects. We compute the expected steady concentrations of serotonin transporter knockout mice and compare to

  17. UTILIZATION OF RICE HUSK AS RAW MATERIAL IN SYNTHESIS OF MESOPOROUS SILICATES MCM-41

    Directory of Open Access Journals (Sweden)

    Suyanta Suyanta

    2011-12-01

    Full Text Available The research about synthesis and characterization of MCM-41 from rice husk has been done. Silica (SiO2 was extracted from rice husk by refluxing with 3M hydrochloric solution at 80 °C for 3 h. The acid-leached rice husk was filtered, washed, dried and calcined at 650 °C for 6 h lead the rough powder of rice husk silica with light brown in color. Characterization was carried out by X-ray diffraction (XRD and FTIR spectroscopy method. Rice husk silica was dissolved into the sodium hydroxide solution leading to the solution of sodium silicate, and used as silica source for the synthesis of MCM-41. MCM-41 was synthesized by hydrothermal process to the mixture prepared from 29 g of distilled water, 8.67 g of cetyltrimethyl ammonium bromide (CTMAB, 9.31 g of sodium silicate solution, and amount mL of 1 M H2SO4. Hydrothermal process was carried out at 100 °C in a teflon-lined stainless steel autoclave heated in the oven for 36 h. The solid phase was filtered, then washed with deionised water, and dried in the oven at 100 °C for 2 h. The surfactant CTMAB was removed by calcination at 550 °C for 10 h with heating rate 2 °C/min. The as-synthesized and calcined crystals were characterized by using FTIR spectroscopy, X-ray diffraction and N2 physisorption methods. In order to investigate the effect of silica source, the same procedure was carried out by using pure sodium silicate as silica source. It was concluded that silica extracted from rice husk can be used as raw materials in the synthesis of MCM-41, there is no significant difference in crystallinity and pore properties when was compared to material produced from commercial sodium silicate.

  18. Synthesis and Characterization of High Aluminum Zeolite X from Technical Grade Materials

    Directory of Open Access Journals (Sweden)

    Seyed Kamal Masoudian

    2013-06-01

    Full Text Available Zeolites are widely used as ion exchangers, adsorbents, separation materials and catalyst due to their well-tailored and highly-reproducible structures; therefore, the synthesis of zeolite from low grade resources can be interested. In the present work, high aluminum zeolite X was prepared from mixing technical grade sodium aluminate and sodium silicate solutions at temperatures between 70°C and 100°C. The synthesized zeolite X was characterized by SEM and X-ray methods according to ASTM standard procedures. The results showed that aging of the synthesis medium at the room temperature considerably increased the selectivity of zeolite X formation. On the other hand, high temperature of reaction mixture during crystallization formed zeolite A in the product; therefore, it decreased the purity of zeolite X. In addition, it was found that increasing H2O/Na2O and decreasing Na2O/SiO2 molar ratios in the reaction mixture resulted product with higher purity. © 2013 BCREC UNDIP. All rights reservedReceived: 7th January 2013; Revised: 7th April 2013; Accepted: 19th April 2013[How to Cite: Masoudian, S. K., Sadighi, S., Abbasi, A. (2013. Synthesis and Characterization of High Alu-minum Zeolite X from Technical Grade Materials. Bulletin of Chemical Reaction Engineering & Catalysis, 8 (1: 54-60. (doi:10.9767/bcrec.8.1.4321.54-60][Permalink/DOI: http://dx.doi.org/10.9767/bcrec.8.1.4321.54-60] | View in  |

  19. Improved synthesis and hydrogen storage of a microporous metal-organic framework material

    International Nuclear Information System (INIS)

    Cheng Shaojuan; Liu Shaobing; Zhao Qiang; Li Jinping

    2009-01-01

    A microporous metal-organic framework MOF-5 [Zn 4 O(BDC) 3 , BDC = 1,4-benzenedicarboxylic] was synthesized with and without H 2 O 2 by improved methods based on the previous studies. The obtained materials were characterized by X-ray diffraction, scanning electron microscopy and nitrogen adsorption, and their hydrogen storage capacities were measured. The synthesis experiments showed that H 2 O 2 favored the growth of high quality sample, large pore volume and high specific surface area. The measurements of hydrogen storage indicated that the sample with higher specific surface area and large pore volume showed better hydrogen storage behavior than other samples. It was suggested that specific surface area and pore volume influenced the capacity of hydrogen storage for MOF-5 material.

  20. Synthesis and characterization of zeolite material from coal ashes modified by surfactant

    International Nuclear Information System (INIS)

    Fungaro, D.A.; Borrely, S.I.

    2010-01-01

    Coal ash was used as starting material for zeolite synthesis by means of hydrothermal treatment. The surfactant-modified zeolite (SMZ) was prepared by adsorbing the cationic surfactant hexadecyltrimethylammonium bromide (HDTMA-Br) on the external surface of the zeolite from coal ash. The zeolite structure stability was monitored during the characterization of the materials by FTIR, XDR and SEM. The structural parameters of surfactant-modified zeolite are very close to that of corresponding non-modified zeolite which indicates that the crystalline nature of the zeolite remained intact after required chemical treatment with HDTMA-Br molecules and heating treatment for drying. The most intense peaks in the FTIR spectrum of HDTMA-Br were observed in SMZ spectrum confirming adsorption of surfactant on zeolites. (author)

  1. New porphyrin-polyoxometalate hybrid materials: synthesis, characterization and investigation of catalytic activity in acetylation reactions.

    Science.gov (United States)

    Araghi, Mehdi; Mirkhani, Valiollah; Moghadam, Majid; Tangestaninejad, Shahram; Mohammdpoor-Baltork, Iraj

    2012-10-14

    New hybrid complexes based on covalent interaction between 5,10,15,20-tetrakis(4-aminophenyl)porphyrinatozinc(II) and 5,10,15,20-tetrakis(4-aminophenyl)porphyrinatotin(IV) chloride, and a Lindqvist-type polyoxometalate, Mo(6)O(19)(2-), were prepared. These new porphyrin-polyoxometalate hybrid materials were characterized by (1)H NMR, FT IR and UV-Vis spectroscopic methods and cyclic voltammetry. These spectro- and electrochemical studies provided several spectral data for synthesis of these compounds. Cyclic voltammetry showed the influence of the polyoxometalate on the redox process of the porphyrin ring. The catalytic activity of tin(IV)porphyrin-hexamolybdate hybrid material was investigated in the acetylation of alcohols and phenols with acetic anhydride. The reusability of this catalyst was also investigated.

  2. Materials for n-type organic electronics: synthesis and properties of fluoroarene-thiophene semiconductors

    Science.gov (United States)

    Facchetti, Antonio; Yoon, Myung-Han; Katz, Howard E.; Marks, Tobin J.

    2003-11-01

    Recent progress in the field of organic electronics is due to a fruitful combination of both innovative molecular design and promising low-cost material/device assembly. Targeting the first strategy, we present here the general synthesis of fluoroarene-containing thiophene-based semiconductors and the study of their properties with respect to the corresponding fluorine-free hole-transporting analogues. The new compounds have been characterized by elemental analysis, mass spectrometry, and 1H- and 19F NMR. The dramatic influence of fluorine substitution and molecular architecture has been investigated by solution/film optical absorption, fluorescence emission, and cyclic voltammetry. Single crystal data for all of the oligomers have been obtained and will be presented. Film microstructure and morphology of this new class of materials have been studied by XRD and SEM. Particular emphasis will be posed on the solution-processable oligomers and polymers.

  3. Self-propagating high-temperature synthesis of TiC-WC composite materials

    International Nuclear Information System (INIS)

    Mas-Guindal, M.J.; Contreras, L.; Turrillas, X.; Vaughan, G.B.M.; Kvick, A.; Rodriguez, M.A.

    2006-01-01

    TiC-WC composites have been obtained in situ by self-propagating high-temperature synthesis (SHS) from a mixture of compacted powders of elemental titanium, tungsten and graphite. The Rietveld method has proved to be a useful tool to quantify the different phases in the reaction and calculate the cell parameters of the solid solution found in the products. The reaction has also been followed in real time by X-ray diffraction at the European Synchrotron Radiation Facility (ESRF ID-11 Materials Science Beamline). The mechanism of the reaction is discussed in terms of the diffusion of liquid titanium to yield titanium carbide with a solid solution of tungsten. The microstructures of the materials obtained by this method are presented

  4. Synthesis and comparison of the activities of a catalyst supported on two silicate materials

    Energy Technology Data Exchange (ETDEWEB)

    Vieira, Eduardo G., E-mail: eduardogv5007@gmail.com [Departamento de Física e Química, Unesp-Univ Estadual Paulista, Av. Brasil, 56-Centro, Caixa Postal 31, CEP 15385-000, Ilha Solteira, São Paulo (Brazil); Silva, Rafael O.; Carmo, Devaney R. do [Departamento de Física e Química, Unesp-Univ Estadual Paulista, Av. Brasil, 56-Centro, Caixa Postal 31, CEP 15385-000, Ilha Solteira, São Paulo (Brazil); Junior, Enes F. [Departamento de Fitotecnia, Tecnologia de Alimentos e Sócio Economia, Faculdade de Engenharia de Ilha Solteira, Universidade Estadual Paulista, Ilha Solteira, São Paulo (Brazil); Dias Filho, Newton L., E-mail: nldias@unesc.net [Departamento de Física e Química, Unesp-Univ Estadual Paulista, Av. Brasil, 56-Centro, Caixa Postal 31, CEP 15385-000, Ilha Solteira, São Paulo (Brazil); Universidade do Extremo Sul Catarinense, Av. Universitaria, 1105, CP 3167, CEP 88806-000, Criciúma, SC (Brazil)

    2017-04-15

    The focus of this work is inspecting the synthesis and comparison of the activities of a catalyst supported on two silicate materials in the epoxidation of 1-octene. The two new catalyst materials were characterized by infrared spectroscopy, elemental analysis, solid-state {sup 29}Si and {sup 13}C nuclear magnetic resonance, scanning electronic microscope (SEM) and analysis of nitrogen. Lastly, the two new catalysts, Silsesq-TCA-[(W(CO){sub 3}I{sub 2}){sub 3}] and Silica-TCA-[W(CO){sub 3}I{sub 2}] were tested as catalysts in reactions of epoxidation of 1-octene and compared with their analogue not supported [W(CO){sub 3}I{sub 2}(thiocarbamide)]. After an extensive literature search, we verified that our work is the first that has reported the immobilization process of [W(CO){sub 3}I{sub 2}(NCCH{sub 3}){sub 2}] on silsesquioxane and silica gel functionalized with propyl-thiocarbamide groups and their applications as catalysts of reactions of catalytic epoxidation of 1-octene. - Highlights: • Immobilization of [W(CO){sub 3}I{sub 2}(NCCH{sub 3}){sub 2}] complex onto mesoporous supports. • Synthesis and characterization of new mesoporous catalysts. • The new catalysts exhibit great catalytic activity in the epoxidation of 1-octene. • Recyclable catalysts with excellent reusability and stability.

  5. Solution Synthesis and Processing of PZT Materials for Neutron Generator Applications

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, M.A.; Ewsuk, K.G.; Montoya, T.V.; Moore, R.H.; Sipola, D.L.; Tuttle, B.A.; Voigt, J.A.

    1998-12-01

    A new solution synthesis route has been developed for the preparation of lead-based ferroelectric materials (patent filed). The process produces controlled stoichiometry precursor powders by non-aqueous precipitation. For a given ferroelectric material to be prepared, a metal acetate/alkoxide solution containing constituent metal species in the appropriate ratio is mixed with an oxalic acid/n-propanol precipitant solution. An oxalate coprecipitate is instantly fonned upon mixing that quantitatively removes the metals from solution. Most of the process development was focused on the synthesis and processing of niobium-substituted lead zirconate titanate with a Zr-to-Ti ratio of 95:5 (PNZT 95/5) that has an application in neutron generator power supplies. The process was scaled to produce 1.6 kg of the PNZT 95/5 powder using either a sen-ii-batch or a continuous precipitation scheme. Several of the PNZT 95/5 powder lots were processed into ceramic slug form. The slugs in turn were processed into components and characterized. The physical properties and electrical performance (including explosive functional testing of the components met the requirements set for the neutron generator application. Also, it has been demonstrated that the process is highly reproducible with respect to the properties of the powders it produces and the properties of the ceramics prepared from its powders. The work described in this report was funded by Sandia's Laboratory Directed Research and Development Program.

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

    Science.gov (United States)

    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.

  7. Iron zircon pigment synthesis: Proposal of a mixing index for the raw materials mixtures

    International Nuclear Information System (INIS)

    Zumaquero, E.; Ortsb, M.J.; Sanz, V.; Mestre, S.

    2017-01-01

    Iron zircon coral pigments are very interesting from an industrial point of view because of their high colouring power and their stability at high temperatures. However, the pigment's synthesis is particularly troublesome due to its specific reaction mechanism. As an encapsulated pigment it becomes very important how the raw materials are distributed in the reaction mixture. To evaluate the effectiveness of the mixing process, it would be convenient to define a parameter, that is the mixing index, to estimate the degree of homogeneity of the system. In the current investigation, a mixing index is proposed derived from the power spectrum of Fourier transform of scanning electron microscope (SEM) images of the raw material mixture. Concretely, the number of pixels in a certain range of values in the image of the power spectrum, seems to behave relatively well as mixing index. This index allows us to distinguish between samples with different zirconia and iron oxide used as precursors. The proposed mixing index seems to be related to the colouring power of the final pigment when the synthesis generates enough zircon to encapsulate hematite particles. [es

  8. Geochemistry Model Validation Report: Material Degradation and Release Model

    Energy Technology Data Exchange (ETDEWEB)

    H. Stockman

    2001-09-28

    The purpose of this Analysis and Modeling Report (AMR) is to validate the Material Degradation and Release (MDR) model that predicts degradation and release of radionuclides from a degrading waste package (WP) in the potential monitored geologic repository at Yucca Mountain. This AMR is prepared according to ''Technical Work Plan for: Waste Package Design Description for LA'' (Ref. 17). The intended use of the MDR model is to estimate the long-term geochemical behavior of waste packages (WPs) containing U. S . Department of Energy (DOE) Spent Nuclear Fuel (SNF) codisposed with High Level Waste (HLW) glass, commercial SNF, and Immobilized Plutonium Ceramic (Pu-ceramic) codisposed with HLW glass. The model is intended to predict (1) the extent to which criticality control material, such as gadolinium (Gd), will remain in the WP after corrosion of the initial WP, (2) the extent to which fissile Pu and uranium (U) will be carried out of the degraded WP by infiltrating water, and (3) the chemical composition and amounts of minerals and other solids left in the WP. The results of the model are intended for use in criticality calculations. The scope of the model validation report is to (1) describe the MDR model, and (2) compare the modeling results with experimental studies. A test case based on a degrading Pu-ceramic WP is provided to help explain the model. This model does not directly feed the assessment of system performance. The output from this model is used by several other models, such as the configuration generator, criticality, and criticality consequence models, prior to the evaluation of system performance. This document has been prepared according to AP-3.10Q, ''Analyses and Models'' (Ref. 2), and prepared in accordance with the technical work plan (Ref. 17).

  9. Geochemistry Model Validation Report: Material Degradation and Release Model

    International Nuclear Information System (INIS)

    Stockman, H.

    2001-01-01

    The purpose of this Analysis and Modeling Report (AMR) is to validate the Material Degradation and Release (MDR) model that predicts degradation and release of radionuclides from a degrading waste package (WP) in the potential monitored geologic repository at Yucca Mountain. This AMR is prepared according to ''Technical Work Plan for: Waste Package Design Description for LA'' (Ref. 17). The intended use of the MDR model is to estimate the long-term geochemical behavior of waste packages (WPs) containing U. S . Department of Energy (DOE) Spent Nuclear Fuel (SNF) codisposed with High Level Waste (HLW) glass, commercial SNF, and Immobilized Plutonium Ceramic (Pu-ceramic) codisposed with HLW glass. The model is intended to predict (1) the extent to which criticality control material, such as gadolinium (Gd), will remain in the WP after corrosion of the initial WP, (2) the extent to which fissile Pu and uranium (U) will be carried out of the degraded WP by infiltrating water, and (3) the chemical composition and amounts of minerals and other solids left in the WP. The results of the model are intended for use in criticality calculations. The scope of the model validation report is to (1) describe the MDR model, and (2) compare the modeling results with experimental studies. A test case based on a degrading Pu-ceramic WP is provided to help explain the model. This model does not directly feed the assessment of system performance. The output from this model is used by several other models, such as the configuration generator, criticality, and criticality consequence models, prior to the evaluation of system performance. This document has been prepared according to AP-3.10Q, ''Analyses and Models'' (Ref. 2), and prepared in accordance with the technical work plan (Ref. 17)

  10. Application of self-propagation high-temperature synthesis for immobilization of hard radioactive wastes in ceramet materials

    International Nuclear Information System (INIS)

    Ilyin, E.; Pashkeev, I.; Senin, A.; Gerasimova, N.

    2001-01-01

    The possibility of self-propagating high-temperature synthesis (SPHTS) application for an immobilization of solid high level wastes (HLW) in cermet materials is considered. The schemes of multilayer cermet blocks formation are offered. Such blocks consist of a ceramet core with immobilized HLW and a protective cover - ceramet without HLW. The influence of the base components form (pure Ti and Si, ferrotitanium and ferrosilicon), metallic components (Ni, Cu, Cr, Fe, ferrochromium) and nonmetallic components (SiO 2 , Al 2 O 3 , TiO 2 ) on burning rate and cover ceramet structure is investigated in compositions on a basis of Ti+B, Ti+Si, Ti+C systems. Model samples of multilayer cermet blocks are manufactured using of HLW simulators. (authors)

  11. Design, Synthesis and Characterization of Functional Metal-Organic Framework Materials

    KAUST Repository

    Alamer, Badriah

    2015-06-01

    Over the past few decades, vast majority of industrial and academic research throughout the world has witnessed the emergence of materials that can serve as ideal candidates for potential utility in desired applications, and these materials are known as Metal Organic Framework (MOFs). This exceptional new family of porous materials is fabricated by linkage of metal ions or clusters and organic linkers via strong bonds. MOFs have been awarded with remarkable interest and widely studied due to their inherent structural methodology (e.g. use of various metals, expanded library of organic building blocks with different geometry and functionality particularly frameworks designed from carboxylate organic linkers) and unquestionably unique structural and chemical features for many practical applications. (i.e. gas storage/separation, catalysis, drug delivery etc). Simply, metal organic frameworks epitomize the beauty of porous chemical structures. From a design perspective, the introduction of the Molecular Building Block (MBB) approach is actively being pursued pathway by researchers toward the construction of MOFs by employing inorganic building blocks and organic linkers and taking advantage of not only their multiple coordination modes and geometries but also the way in which they are reticulated to generate final framework. In this thesis, research studies will be directed toward (i) the investigation of the relationship between experimental parameters and synthesis of well-known fcu –MOF, (ii) rational design and synthesis of new rare earth (RE) based MOFs, (ii) isoreticular materials based on particular MBB ([M3O(RCO2)6]), M= p-and d-block metals, and (iv) zeolite- like metal organic framework assembled from single-metal ion based MBB ([MN2(CO2)4]) via 2-, 3-,and 4-connected organic linkers. Consequently, the porosity, chemical and thermal stability, and gas sorption properties will be evaluated and detailed.

  12. Design and synthesis of polyoxometalate-framework materials from cluster precursors

    Science.gov (United States)

    Vilà-Nadal, Laia; Cronin, Leroy

    2017-10-01

    Inorganic oxide materials are used in semiconductor electronics, ion exchange, catalysis, coatings, gas sensors and as separation materials. Although their synthesis is well understood, the scope for new materials is reduced because of the stability limits imposed by high-temperature processing and top-down synthetic approaches. In this Review, we describe the derivatization of polyoxometalate (POM) clusters, which enables their assembly into a range of frameworks by use of organic or inorganic linkers. Additionally, bottom-up synthetic approaches can be used to make metal oxide framework materials, and the features of the molecular POM precursors are retained in these structures. Highly robust all-inorganic frameworks can be made using metal-ion linkers, which combine molecular synthetic control without the need for organic components. The resulting frameworks have high stability, and high catalytic, photochemical and electrochemical activity. Conceptually, these inorganic oxide materials bridge the gap between zeolites and metal-organic frameworks (MOFs) and establish a new class of all-inorganic POM frameworks that can be designed using topological and reactivity principles similar to MOFs.

  13. Soft-Templating Synthesis of Mesoporous Silica-Based Materials for Environmental Applications

    Science.gov (United States)

    Gunathilake, Chamila Asanka

    Dissertation research is mainly focus on: 1) the development of mesoporous silica materials with organic pendant and bridging groups (isocyanurate, amidoxime, benzene) and incorporated metal (aluminum, zirconium, calcium, and magnesium) species for high temperature carbon dioxide (CO2) sorption, 2) phosphorous-hydroxy functionalized mesoporous silica materials for water treatment, and 3) amidoxime-modified ordered mesoporous silica materials for uranium sorption under seawater conditions. The goal is to design composite materials for environmental applications with desired porosity, surface area, and functionality by selecting proper metal oxide precursors, organosilanes, tetraethylorthosilicate, (TEOS), and block copolymer templates and by adjusting synthesis conditions. The first part of dissertation presents experimental studies on the merge of aluminum, zirconium, calcium, and magnesium oxides with mesoporous silica materials containing organic pendant (amidoxime) and bridging groups (isocyanurate, benzene) to obtain composite sorbents for CO2 sorption at ambient (0-25 °C) and elevated (60-120 °C) temperatures. These studies indicate that the aforementioned composite sorbents are fairly good for CO2 capture at 25 °C via physisorption mechanism and show a remarkably high affinity toward CO2 chemisorption at 60-120 °C. The second part of dissertation is devoted to silica-based materials with organic functionalities for removal of heavy metal ions such as lead from contaminated water and for recovery of metal ions such as uranium from seawater. First, ordered mesoporous organosilica (OMO) materials with diethylphosphatoethyl and hydroxyphosphatoethyl surface groups were examined for Pb2+ adsorption and showed unprecedented adsorption capacities up to 272 mg/g and 202 mg/g, respectively However, the amidoxime-modified OMO materials were explored for uranium extraction under seawater conditions and showed remarkable capacities reaching 57 mg of uranium per gram

  14. Colloid transport in model fracture filling materials

    Science.gov (United States)

    Wold, S.; Garcia-Garcia, S.; Jonsson, M.

    2010-12-01

    Colloid transport in model fracture filling materials Susanna Wold*, Sandra García-García and Mats Jonsson KTH Chemical Science and Engineering Royal Institute of Technology, SE-100 44 Stockholm, Sweden *Corresponding author: E-mail: wold@kth.se Phone: +46 8 790 6295 In colloid transport in water-bearing fractures, the retardation depends on interactions with the fracture surface by sorption or filtration. These mechanisms are difficult to separate. A rougher surface will give a larger area available for sorption, and also when a particle is physically hindered, it approaches the surface and enables further sorption. Sorption can be explained by electrostatics were the strongest sorption on minerals always is observed at pH below pHpzc (Filby et al., 2008). The adhesion of colloids to mineral surfaces is related to the surface roughness according to a recent study (Darbha et al., 2010). There is a large variation in the characteristics of water-bearing fractures in bedrock in terms of aperture distribution, flow velocity, surface roughness, mineral distributions, presence of fracture filling material, and biological and organic material, which is hard to implement in modeling. The aim of this work was to study the transport of negatively charged colloids in model fracture filling material in relation to flow, porosity, mineral type, colloid size, and surface charge distribution. In addition, the impact on transport of colloids of mixing model fracture filling materials with different retention and immobilization capacities, determined by batch sorption experiments, was investigated. The transport of Na-montmorillonite colloids and well-defined negatively charged latex microspheres of 50, 100, and 200 nm diameter were studied in either columns containing quartz or quartz mixed with biotite. The ionic strength in the solution was exclusively 0.001 and pH 6 or 8.5. The flow rates used were 0.002, 0.03, and 0.6 mL min-1. Sorption of the colloids on the model fracture

  15. Population Synthesis Models for Normal Galaxies with Dusty Disks

    Directory of Open Access Journals (Sweden)

    Kyung-Won Suh

    2003-09-01

    Full Text Available To investigate the SEDs of galaxies considering the dust extinction processes in the galactic disks, we present the population synthesis models for normal galaxies with dusty disks. We use PEGASE (Fioc & Rocca-Volmerange 1997 to model them with standard input parameters for stars and new dust parameters. We find that the model results are strongly dependent on the dust parameters as well as other parameters (e.g. star formation history. We compare the model results with the observations and discuss about the possible explanations. We find that the dust opacity functions derived from studies of asymptotic giant branch stars are useful for modeling a galaxy with a dusty disk.

  16. Synthesis of magnetic and multiferroic materials from polyvinyl alcohol-based gels

    Energy Technology Data Exchange (ETDEWEB)

    Lisnevskaya, I.V.; Bobrova, I.A.; Lupeiko, T.G.

    2016-01-01

    This review article summarizes results on the synthesis of the magnetic materials including modified nickel ferrite (Ni{sub 0.9}Co{sub 0.1}Cu{sub 0.1}Fe{sub 1.9}O{sub 4−δ}), yttrium iron garnet (Y{sub 3}Fe{sub 5}O{sub 12}), lanthanum-containing manganites (M{sub x}La{sub 1−x}MnO{sub 3} (M=Pb, Ba or Sr; x=0.3−0.35)), and multiferroics (BiFeO{sub 3} and BiFe{sub 0.5}Mn{sub 0.5}O{sub 3}) from polyvinyl alcohol-based gels. It is shown that the ammonium nitrate accelerates destruction of organic components of xerogels and thus Ni{sub 0.9}Co{sub 0.1}Cu{sub 0.1}Fe{sub 1.9}O{sub 4−δ} and BiFeO{sub 3} can be prepared at record low temperatures (100 and 250 °C, respectively) which are 200–300 °C lower compared to the process where air is used as an oxidizing agent. As for the synthesis of Y{sub 3}Fe{sub 5}O{sub 12}, M{sub x}La{sub 1−x}MnO{sub 3} and BiFe{sub 0.5}Mn{sub 0.5}O{sub 3}, the presence of NH{sub 4}NO{sub 3} favors formation of foreign phases, which ultimately complicate reaction mechanisms and lead to the higher temperature to synthesize target products. Developed methods provide nanoscale magnetic and multiferroic materials with an average particle size of ∼20–50 nm. - Highlights: • This review summarizes results on the synthesis of the magnetic materials and multiferroics. • Ammonium nitrate accelerates destruction of organic components of xerogels. • Ni{sub 0.9}Co{sub 0.1}Cu{sub 0.1}Fe{sub 1.9}O{sub 4−δ} and BiFeO{sub 3} can be prepared at record low temperatures. • Developed methods provide nanoscale magnetic and multiferroic materials.

  17. Synthesis and characterization of cathode, anode and electrolyte materials for rechargeable lithium batteries

    Science.gov (United States)

    Yang, Shoufeng

    Two new classes of cathode materials were studied: iron phosphate/sulfate materials and layered manganese oxides, both of which are low cost and had shown some potential. The first class of materials have poor conductivity and cyclability. I studied a number of methods for increasing the conductivity, and determined that grinding the material with carbon black was as effective as special in-situ coatings. The optimum carbon loading was determined to be between 6 and 15 wt%. Too much carbon reduces the volumetric energy density, whereas too little significantly increased cell polarization (reduced the rate of reaction). The kinetic and thermodynamic stability of LiFePO 4 was also studied and it was determined that over discharge protection will be needed as irreversible Li3PO4 can be formed at low potentials. A novel hydrothermal synthesis method was developed, but the significant level of Fe on the Li site reduces the reaction rate too much. In the case of the layered manganese oxide, cation substitution with Co and Ni is found to be effective in avoiding Jahn-Teller effects and improving electrochemistry. A wide range of tin compounds have been suggested as lithium storage media for advanced anode materials, as tin can store over 4 Li per Sn atom. Lithium hexafluorophosphate, LiPF6, is presently the salt of choice for LiCoO2 batteries, but it is expensive and dissolves some manganese compounds. The lithium bis(oxolato)borate (BOB) salt was recently reported, and I made a study of its use in cells with the LiFePO4 cathode and the tin anode. During its synthesis, it became clear that LiBOB is very reactive with many solvents, and these complexes were characterized to better understand this new material. In LiBOB the lithium is five coordinated, an unstable configuration for the lithium ion so that water and many other solvents rapidly react to make a six coordination. Only in the case of ethylene carbonate was the lithium found to be four coordinated. The Li

  18. Continuous-Flow Synthesis and Materials Interface Engineering of Lead Sulfide Quantum Dots for Photovoltaic Applications

    KAUST Repository

    El-Ballouli, Ala’a O.

    2016-05-25

    Harnessing the Sun’s energy via the conversion of solar photons to electricity has emerged as a sustainable energy source to fulfill our future demands. In this regard, solution-processable, size-tunable PbS quantum dots (QDs) have been identified as a promising active materials for photovoltaics (PVs). Yet, there are still serious challenges that hinder the full exploitation of QD materials in PVs. This dissertation addresses two main challenges to aid these QDs in fulfilling their tremendous potential in PV applications. First, it is essential to establish a large-scale synthetic technique which maintains control over the reaction parameters to yield QDs with well-defined shape, size, and composition. Rigorous protocols for cost-effective production on a scale are still missing from literature. Particularly, previous reports of record-performance QD-PVs have been based on small-scale, manual, batch syntheses. One way to achieve a controlled large-scale synthesis is by reducing the reaction volume to ensure uniformity. Accordingly, we design a droplet-based continuous-flow synthesis of PbS QDs. Only upon separating the nucleation and growth phases, via a dual-temperature-stage reactor, it was possible to achieve high-quality QDs with high photoluminescence quantum yield (50%) in large-scale. The performance of these QDs in a PV device was comparable to batch-synthesized QDs, thus providing a promise in utilizing automated synthesis of QDs for PV applications. Second, it is crucial to study and control the charge transfer (CT) dynamics at QD interfaces in order to optimize their PV performance. Yet, the CT investigations based on PbS QDs are limited in literature. Here, we investigate the CT and charge separation (CS) at size-tunable PbS QDs and organic acceptor interfaces using a combination of femtosecond broadband transient spectroscopic techniques and steady-state measurements. The results reveal that the energy band alignment, tuned by the quantum

  19. Model studies of methanol synthesis on copper catalysts

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, J.; Nakamura, I.; Uchijima, T. [Univ. of Tsukuba, Ibaraki (Japan); Watanabe, T. [Research Inst. of Innovative Technology for Earth, Kyoto (Japan); Fujitani, T. [National Inst. for Resources and Environment, Ibaraki (Japan)

    1996-12-31

    The synthesis of methanol by the hydrogenation of CO{sub 2} over Zn-deposited and Zn-free copper surfaces has been studied using an XPS apparatus combined with a high-pressure flow reactor (18 atm). It was shown that the Zn deposited on Cu(111) and poly-Cu acted as a promoter for methanol synthesis, while the Zn on Cu(110) and Cu(100) had no such a promotional effect. The turnover frequency (TOF) for Zn/Cu(111) linearly increased with Zn coverage below {Theta}Zn--0.19, and then decreased above {Theta}Zn=0.20. The optimum TOF obtained at {Theta}Zn--0-19 was thirteen-fold larger than TOF for the Zn-free Cu(111) surface. On the other hand, no promotional effect of Zn was observed for the reverse water-gas shift reaction on all the surfaces. The results indicate the formation of special sites for methanol synthesis on Zn/Cu(111). The Zn-deposited Cu(111) can be regarded as a model of Cu/ZnO catalysts because the TOF and the activation energy for methanol formation over the Zn-deposited Cu(111) were in fairly good agreement with those for the Cu/ZnO powder catalysts. The post-reaction surface analysis by XPS showed the formation of formate species (HCOOa). The formate coverage was proportional to the activity for methanol formation below {Theta}Zn=0.20, suggesting that the hydrogenation of the formate species is the rate-determining step of methanol formation. The formate species was stabilized by Zn species on Cu(111) in the absence of ZnO species. STM results on the Zn-deposited Cu(111) suggested the formation of a Cu-Zn surface alloy. The presence of special sites for methanol synthesis was also indicated in the results of powder catalysts.

  20. Development of Fe/Nb-based solar photocatalysts for water treatment: impact of different synthesis routes on materials properties.

    Science.gov (United States)

    Ribeiro, Marília C M; Amorim, Camila C; Moreira, Regina F P M; Oliveira, Luiz C A; Henriques, Andréia B; Leão, Mônica M D

    2018-04-27

    Semiconductors based on Fe/Nb oxides can present both solar sensitivity and high catalytic activity. However, there is still a lack regarding the comparison between different routes to produce Fe/Nb-based solar photocatalysts and the evaluation of the impact of the synthesis operating conditions on the material properties. In this work, Fe/Nb 2 O 5 ratio, type of precipitating agent, presence/absence of washing stage, and temperature of calcination were verified to be the most relevant parameters in the synthesis by the co-precipitation method. These factors led to remarkable differences in the properties and performance of the photocatalysts produced by each distinct synthesis route. Composition, iron species present in the materials, crystallinity characteristics, and pH of the catalysts were affected, leading to different photocatalytic activities under UV-Vis light. Due to their characteristics, the synthesized materials are potential photocatalysts for application in solar processes. Graphical abstract ᅟ.

  1. Synthesis and characterization of hydroxyapatite-gelatine composite materials for orthopaedic application

    Energy Technology Data Exchange (ETDEWEB)

    Yanovska, A., E-mail: biophy@yandex.ru [Institute of Applied Physics, National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40000, Sumy (Ukraine); Sumy State University, Ministry of Education and Science of Ukraine, 2 R. Korsakova Str., 40007, Sumy (Ukraine); Kuznetsov, V. [Institute of Applied Physics, National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40000, Sumy (Ukraine); Sumy State University, Ministry of Education and Science of Ukraine, 2 R. Korsakova Str., 40007, Sumy (Ukraine); Stanislavov, A. [Institute of Applied Physics, National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40000, Sumy (Ukraine); Husak, E. [Institute of Applied Physics, National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40000, Sumy (Ukraine); Sumy State University, Ministry of Education and Science of Ukraine, 2 R. Korsakova Str., 40007, Sumy (Ukraine); Pogorielov, M. [Sumy State University, Ministry of Education and Science of Ukraine, 2 R. Korsakova Str., 40007, Sumy (Ukraine); Starikov, V. [National Technical University ”Kharkov Polytechnic Institute”, 21 Frunze Str., 61002, Kharkov (Ukraine); Bolshanina, S. [Sumy State University, Ministry of Education and Science of Ukraine, 2 R. Korsakova Str., 40007, Sumy (Ukraine); Danilchenko, S. [Institute of Applied Physics, National Academy of Sciences of Ukraine, 58 Petropavlovskaya Str., 40000, Sumy (Ukraine)

    2016-11-01

    The composite materials based on hydroxyapatite (HA) and gelatine (Gel) with addition of silver and zirconium oxide were obtained. The study investigates a combination of low powered ultrasonic irradiation and low concentration of gelatine in the co-precipitation synthesis. These composites have different weight ratios of organic/inorganic components and may be synthesized in two ways: simple mixing and co-precipitation. Both of which were compared. The estimation of porosity, in vivo testing, surface morphology and phase composition as well as the IR-analysis were provided. Hydroxyapatite was the main crystalline phase in obtained composites. While around powdered HA-Gel composite the connective tissue capsule is formed without bone tissue formation, HA-Gel-Ag porous composite implantation leads to formation of new bone tissue and activation of cell proliferation. Addition of silver ions into composite material allows decreasing inflammation on the first stage of implantation and has positive effect on bone tissue formation. Some of the obtained composite materials containing silver or ZrO{sub 2} are biocompatible. bio-resorbable and osteoconductive with high level of porosity (75–85%). - Highlights: • Hydroxyapatite-gelatine composites with addition of Ag{sup +} and ZrO{sub 2} were obtained. • Composites were synthesized in two ways: simple mixing and co-precipitation. • Co-precipitation synthesis combined ultrasonic treatment and low concentration of gelatine. • Obtained composites have different weight ratios of organic/inorganic components. • Some composites are osteoconductive and all of them have high level of porosity (75–85%).

  2. Synthesis and characterization of hydroxyapatite-gelatine composite materials for orthopaedic application

    International Nuclear Information System (INIS)

    Yanovska, A.; Kuznetsov, V.; Stanislavov, A.; Husak, E.; Pogorielov, M.; Starikov, V.; Bolshanina, S.; Danilchenko, S.

    2016-01-01

    The composite materials based on hydroxyapatite (HA) and gelatine (Gel) with addition of silver and zirconium oxide were obtained. The study investigates a combination of low powered ultrasonic irradiation and low concentration of gelatine in the co-precipitation synthesis. These composites have different weight ratios of organic/inorganic components and may be synthesized in two ways: simple mixing and co-precipitation. Both of which were compared. The estimation of porosity, in vivo testing, surface morphology and phase composition as well as the IR-analysis were provided. Hydroxyapatite was the main crystalline phase in obtained composites. While around powdered HA-Gel composite the connective tissue capsule is formed without bone tissue formation, HA-Gel-Ag porous composite implantation leads to formation of new bone tissue and activation of cell proliferation. Addition of silver ions into composite material allows decreasing inflammation on the first stage of implantation and has positive effect on bone tissue formation. Some of the obtained composite materials containing silver or ZrO_2 are biocompatible. bio-resorbable and osteoconductive with high level of porosity (75–85%). - Highlights: • Hydroxyapatite-gelatine composites with addition of Ag"+ and ZrO_2 were obtained. • Composites were synthesized in two ways: simple mixing and co-precipitation. • Co-precipitation synthesis combined ultrasonic treatment and low concentration of gelatine. • Obtained composites have different weight ratios of organic/inorganic components. • Some composites are osteoconductive and all of them have high level of porosity (75–85%).

  3. Optimization on electrochemical synthesis of HKUST-1 as candidate catalytic material for Green diesel production

    Science.gov (United States)

    Lestari, W. W.; Nugraha, R. E.; Winarni, I. D.; Adreane, M.; Rahmawati, F.

    2016-04-01

    In the effort to support the discovery of new renewable energy sources in Indonesia, biofuel is one of promising options. The conversion of vegetable oil into ready-biofuel, especially green diesel, needs several steps, one of which is a hydrogenation or hydro-deoxygenation reaction. In this case, the catalyst plays a very important role regarding to its activity and selectivity, and Metal-Organic Frameworks (MOFs) becoming a new generation of heterogeneous catalyst in this area. In this research, a preliminary study to optimize electrochemical synthesis of the catalytic material based on MOFs, namely HKUST-1 [Cu3(BTC)2], has been conducted. Some electrochemical reaction parameters were tested, for example by modifying the electrochemical synthetic conditions, i.e. by performing variation of voltages (12, 13, 14, and 15 Volt), temperatures (RT, 40, 60, and 80 °C) and solvents (ethanol, water, methanol and dimethyl-formamide (DMF)). Material characterization was carried out by XRD, SEM, FTIR, DTA/TG and SAA. The results showed that the optimum synthetic conditions of HKUST-1 are performed at room temperature in a solvent combination of water: ethanol (1: 1) and a voltage of 15 Volt for 2 hours. The XRD-analysis revealed that the resulted peaks are identical to the simulated powder pattern generated from single crystal data and comparable to the peaks of solvothermal method. However, the porosity of the resulting material through electrochemical method is still in the range of micro-pore according to IUPAC and 50% smaller than the porosity resulted from solvothermal synthesis. The corresponding compounds are thermally stable until 300 °C according to TG/DTA.

  4. Eco-friendly synthesis for MCM-41 nanoporous materials using the non-reacted reagents in mother liquor.

    Science.gov (United States)

    Ng, Eng-Poh; Goh, Jia-Yi; Ling, Tau Chuan; Mukti, Rino R

    2013-03-04

    Nanoporous materials such as Mobil composite material number 41 (MCM-41) are attractive for applications such as catalysis, adsorption, supports, and carriers. Green synthesis of MCM-41 is particularly appealing because the chemical reagents are useful and valuable. We report on the eco-friendly synthesis of MCM-41 nanoporous materials via multi-cycle approach by re-using the non-reacted reagents in supernatant as mother liquor after separating the solid product. This approach was achieved via minimal requirement of chemical compensation where additional fresh reactants were added into the mother liquor followed by pH adjustment after each cycle of synthesis. The solid product of each successive batch was collected and characterized while the non-reacted reagents in supernatant can be recovered and re-used to produce subsequent cycle of MCM-41. The multi-cycle synthesis is demonstrated up to three times in this research. This approach suggests a low cost and eco-friendly synthesis of nanoporous material since less waste is discarded after the product has been collected, and in addition, product yield can be maintained at the high level.

  5. Micromechanical models for graded composite materials

    DEFF Research Database (Denmark)

    Reiter, T; Dvorak, G.J.; Tvergaard, Viggo

    1997-01-01

    of piecewise homogeneous layers with equivalent elastic properties estimated by Mori-Tanaka and self-consistent methods are also analysed under similar boundary conditions. Comparisons of the overall and local fields predicted by the discrete and homogenized models are made using a C/SiC composite system...... fields are predicted by Mori-Tanaka estimates. On the other hand, the response of graded materials with a skeletal microstructure in a wide transition zone between clearly defined matrix phases is better approximated by the self-consistent estimates. Certain exceptions are noted for loading by overall...... transverse shear stress; The results suggest that the averaging methods originally developed for statistically homogeneous aggregates may be selectively applied, with a reasonable degree of confidence, to aggregates dth composition gradients, subjected to both uniform and nonuniform overall loads. (C) 1997...

  6. An Investigation of Porous Structure of TiNi-Based SHS-Materials Produced at Different Initial Synthesis Temperatures

    Science.gov (United States)

    Khodorenko, V. N.; Anikeev, S. G.; Kokorev, O. V.; Yasenchuk, Yu. F.; Gunther, V. É.

    2018-02-01

    An investigation of structural characteristics and behavior of TiNi-based pore-permeable materials manufactured by the methods of selfpropagating high-temperature synthesis (SHS) at the initial synthesis temperatures T = 400 and 600°C is performed. It is shown that depending on the temperature regime, the resulting structure and properties of the material can differ. It is found out that the SHS-material produced at the initial synthesis temperature T = 400°C possesses the largest number of micropores in the pore wall surface structure due to a high phase inhomogeneity of the alloy. The regime of structure optimization of the resulting materials is described and the main stages of formation of the pore wall microporous surfaces are revealed. It is demonstrated that after optimization of the surface structure of a TiNi-based fine-pore alloy by its chemical etching, the fraction of micropores measuring in size less than 50 nm increased from 59 to 68%, while the number of pores larger than 1 μm increased twofold from 11 to 22%. In addition, peculiar features of interaction between certain cell cultures with the surface of the SHS-material manufactured at different initial synthesis temperatures are revealed. It is found out that the dynamics of the cell material integration depends on the pore wall surface morphology and dimensions of macropores.

  7. Synthesis, model and stability of helically coiled carbon nanotubes

    DEFF Research Database (Denmark)

    Fejes, Dora; Raffai, Manuella; Hernadi, Klara

    2013-01-01

    . Our experiments focused on the production and development of catalysts for the synthesis of helically coiled CNTs (carbon nanotubes). The catalysts were tested in the decomposition of acetylene by CCVD (Catalytic Chemical Vapor Deposition) method. The carbon deposit was imaged by TEM (Transmission......Structural model of helically coiled carbon nanotubes is proposed. It is constructed by means of topological coordinate method. Relaxation and cohesive energy calculation are performed by molecular mechanics, using second-generation bond order potential for hydrocarbons introduced by D. W. Brenner...

  8. Kinetic and thermodynamic modelling of TBP synthesis processes

    International Nuclear Information System (INIS)

    Azzouz, A.; Attou, M.

    1989-02-01

    The present paper deals with kinetic and thermodynamic modellisation of tributylphosphate (TBP) synthesis processes. Its aim consists in a purely comparative study of two different synthesis ways i.e. direct and indirect estirification of butanol. The methodology involves two steps. The first step consists in approximating curves which describe the process evolution and their dependence on the main parameters. The results gave a kinetic model of the process rate yielding in TBP. Further, on the basis of thermodynamic data concerning the various involved compounds a theoretical model was achieved. The calculations were carried out in Basic language and an interpolation mathematical method was applied to approximate the kinetic curves. The thermodynamic calculations were achieved on the basis of GIBBS' free energy using a VAX type computer and a VT240 terminal. The calculations accuracy was reasonable and within the norms. For each process, the confrontation of both models leads to an appreciable accord. In the two processes, the thermodynamic models were similar although the kinetic equations present different reaction orders. Hence the reaction orders were determined by a mathematical method which conists in searching the minimal difference between an empiric relation and a kinetic model with fixed order. This corresponds in fact in testing the model proposed at various reaction order around the suspected value. The main idea which results from such a work is that this kind of processes is well fitting with the model without taking into account the side chain reactions. The process behaviour is like that of a single reaction having a quasi linear dependence of the rate yielding and the reaction time for both processes

  9. Studies of selected synthesis procedures of the conducting LiFePO{sub 4}-based composite cathode materials for Li-ion batteries

    Energy Technology Data Exchange (ETDEWEB)

    Ojczyk, W.; Marzec, J.; Swierczek, K.; Zajac, W.; Molenda, J. [Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Krakow (Poland); Molenda, M.; Dziembaj, R. [Faculty of Chemistry, Jagiellonian University, ul. R. Ingardena 3, 30-060 Krakow (Poland)

    2007-11-15

    In this paper technological aspects of a synthesis of phospho-olivine LiFePO{sub 4} based composite cathode materials for lithium batteries are presented. An effective synthesis route yielding a highly conductive composite cathode material was developed. The structural, electrical and electrochemical properties of these materials were investigated. It was shown that the enhanced conductivity of the cathode material is due to the presence of a thin layer of the reduced material which has metallic properties, which is formed on the grain surfaces of the phospho-olivine. We propose a synthesis route yielding LiFePO{sub 4}/Fe{sub 2}P composite material. (author)

  10. Modeling Emerging Solar Cell Materials and Devices

    Science.gov (United States)

    Thongprong, Non

    Organic photovoltaics (OPVs) and perovskite solar cells are emerging classes of solar cell that are promising for clean energy alternatives to fossil fuels. Understanding fundamental physics of these materials is crucial for improving their energy conversion efficiencies and promoting them to practical applications. Current density-voltage (JV) curves; which are important indicators of OPV efficiency, have direct connections to many fundamental properties of solar cells. They can be described by the Shockley diode equation, resulting in fitting parameters; series and parallel resistance (Rs and Rp), diode saturation current ( J0) and ideality factor (n). However, the Shockley equation was developed specifically for inorganic p-n junction diodes, so it lacks physical meanings when it is applied to OPVs. Hence, the puRposes of this work are to understand the fundamental physics of OPVs and to develop new diode equations in the same form as the Shockley equation that are based on OPV physics. We develop a numerical drift-diffusion simulation model to study bilayer OPVs, which will be called the drift-diffusion for bilayer interface (DD-BI) model. The model solves Poisson, drift-diffusion and current-continuity equations self-consistently for charge densities and potential profiles of a bilayer device with an organic heterojunction interface described by the GWWF model. We also derive new diode equations that have JV curves consistent with the DD-BI model and thus will be called self-consistent diode (SCD) equations. Using the DD-BI and the SCD model allows us to understand working principles of bilayer OPVs and physical definitions of the Shockley parameters. Due to low carrier mobilities in OPVs, space charge accumulation is common especially near the interface and electrodes. Hence, quasi-Fermi levels (i.e. chemical potentials), which depend on charge densities, are modified around the interface, resulting in a splitting of quasi-Fermi levels that works as a driving

  11. Development of catalytic materials for the synthesis of valuable chemical products via multifunctional and multisite reactions

    International Nuclear Information System (INIS)

    Apesteguia, C.R; Padro, C.L; Diez, V.K; Di Cosimo, J.I; Trasarti, A.F; Marchi, A.J

    2004-01-01

    This work reports on the successful development of solid catalytic materials carried out by our working group to obtain fine high yield chemical products. Specifically, a report is made of i) the development of metal/acid bi-functional catalysts to obtain racemic menthol from citral in a one step liquid phase process. This menthol is one of the most important chemical flavouring compounds in industry; ii) The use of acid zeolites containing a balanced concentration of Bronsted and Lewis heavy acid sites, which allow the selective synthesis of o-hydroxy acetophenone from the gas phase acylation of phenol with acetic acid. The o-hydroxy acetophenone is an intermediate compound in the production of 4-hydroxy coumarin and warfarin that are used as anticoagulants drugs; iii) The use of mixed MgAl x O y oxides containing dual acid-basic sites (Mg 2- O 2- and Al 3+ -O 2- ) to synthesize isoforone from acetone in gas phase. The isoforone is an intermediate key in the synthesis of vitamin E (CW)

  12. Controlled gas-liquid interfacial plasmas for synthesis of nano-bio-carbon conjugate materials

    Science.gov (United States)

    Kaneko, Toshiro; Hatakeyama, Rikizo

    2018-01-01

    Plasmas generated in contact with a liquid have been recognized to be a novel reactive field in nano-bio-carbon conjugate creation because several new chemical reactions have been yielded at the gas-liquid interface, which were induced by the physical dynamics of non-equilibrium plasmas. One is the ion irradiation to a liquid, which caused the spatially selective dissociation of the liquid and the generation of additive reducing and oxidizing agents, resulting in the spatially controlled synthesis of nanostructures. The other is the electron irradiation to a liquid, which directly enhanced the reduction action at the plasma-liquid interface, resulting in temporally controlled nanomaterial synthesis. Using this novel reaction field, gold nanoparticles with controlled interparticle distance were synthesized using carbon nanotubes as a template. Furthermore, nanoparticle-biomolecule conjugates and nanocarbon-biomolecule conjugates were successfully synthesized by an aqueous-solution contact plasma and an electrolyte plasma, respectively, which were rapid and low-damage processes suitable for nano-bio-carbon conjugate materials.

  13. A probabilistic model for component-based shape synthesis

    KAUST Repository

    Kalogerakis, Evangelos

    2012-07-01

    We present an approach to synthesizing shapes from complex domains, by identifying new plausible combinations of components from existing shapes. Our primary contribution is a new generative model of component-based shape structure. The model represents probabilistic relationships between properties of shape components, and relates them to learned underlying causes of structural variability within the domain. These causes are treated as latent variables, leading to a compact representation that can be effectively learned without supervision from a set of compatibly segmented shapes. We evaluate the model on a number of shape datasets with complex structural variability and demonstrate its application to amplification of shape databases and to interactive shape synthesis. © 2012 ACM 0730-0301/2012/08-ART55.

  14. A MODEL OF EFL LISTENING MATERIALS DEVELOPMENT

    Directory of Open Access Journals (Sweden)

    Mochamad Zaenuri

    2015-12-01

    Full Text Available In oral communication, listening skill is important because communication does not take place successfully if the message stated is not understood. To master the skill, learners should learn it. Therefore, good listening materials are needed. However, English teachers often find it difficult to teach listening skills because the listening materials are not adequately available. Besides, if the materials are available, they are not appropriate with the students’ needs and the curriculum. In that case, English teachers need to develop listening materials by themselves. For this, they should have knowledge of materials development. This paper presents ideas and tips for English teachers how to develop good and applicable listening materials.

  15. Nebular Continuum and Line Emission in Stellar Population Synthesis Models

    Energy Technology Data Exchange (ETDEWEB)

    Byler, Nell; Dalcanton, Julianne J. [Department of Astronomy, University of Washington, Box 351580, Seattle, WA 98195 (United States); Conroy, Charlie; Johnson, Benjamin D., E-mail: ebyler@astro.washington.edu [Department of Astronomy, Harvard University, Cambridge, MA 02138 (United States)

    2017-05-01

    Accounting for nebular emission when modeling galaxy spectral energy distributions (SEDs) is important, as both line and continuum emissions can contribute significantly to the total observed flux. In this work, we present a new nebular emission model integrated within the Flexible Stellar Population Synthesis code that computes the line and continuum emission for complex stellar populations using the photoionization code Cloudy. The self-consistent coupling of the nebular emission to the matched ionizing spectrum produces emission line intensities that correctly scale with the stellar population as a function of age and metallicity. This more complete model of galaxy SEDs will improve estimates of global gas properties derived with diagnostic diagrams, star formation rates based on H α , and physical properties derived from broadband photometry. Our models agree well with results from other photoionization models and are able to reproduce observed emission from H ii regions and star-forming galaxies. Our models show improved agreement with the observed H ii regions in the Ne iii/O ii plane and show satisfactory agreement with He ii emission from z = 2 galaxies, when including rotating stellar models. Models including post-asymptotic giant branch stars are able to reproduce line ratios consistent with low-ionization emission regions. The models are integrated into current versions of FSPS and include self-consistent nebular emission predictions for MIST and Padova+Geneva evolutionary tracks.

  16. Review on Material Synthesis and Characterization of Sodium (Na) Super-Ionic Conductor (NASICON)

    Science.gov (United States)

    Kimpa, M. I.; Mayzan, M. Z. H.; Yabagi, J. A.; Nmaya, M. M.; Isah, K. U.; Agam, M. A.

    2018-04-01

    Sodium (Na) Super Ionic Conductor (NASICON) has general formula Na1+ x Zr2P3- xSi x O12 (0 ≤x ≤ 3) derived from its parent compound, sodium zirconium phosphate NaZr2(PO4)3 (NZP) which belong to a rhombohedral crystal structure. This material consists of three-dimensional structure with interesting features such as low thermal expansion coefficient, thermal stability, gas sensor and nuclear waste immobilization that make it viable for industrial applications. Current study presents comprehensive studies on the synthesis and essential characteristics required to understand the theory behind the mechanism that justifies the study of NASICON structure and its application such as lithium ion rechargeable battery, gas sensor, and nuclear waste immobilization and so on.

  17. Synthesis of Macroporous Silica Particles by Continuous Generation of Droplets for Insulating Materials.

    Science.gov (United States)

    Cho, Young-Sang; Lee, Dokyoung

    2018-09-01

    We report on the synthesis of porous silica particles by self-assembly routes in a continuous manner for application to thermal insulators. A continuous process was employed to produce tiny droplets containing precursor materials such as silica and organic templates for self-organization to fabricate particles with well defined pores. A rotating cylinder system or a spray drying process was adopted to form emulsions or aerosol droplets as micro-reactors for self-assembly, and the physical properties including the thermal conductivity of the resulting porous particles were compared between the two methods. The porous particles could be coated as a thick film by solution dripping, and the fluorination treatment using a silane coupling agent was performed to produce superhydrophobic surfaces of insulating layers by a lotus effect.

  18. Recent progress in layered double hydroxide based materials for electrochemical capacitors: design, synthesis and performance.

    Science.gov (United States)

    Zhao, Mingming; Zhao, Qunxing; Li, Bing; Xue, Huaiguo; Pang, Huan; Chen, Changyun

    2017-10-19

    As representative two-dimensional (2D) materials, layered double hydroxides (LDHs) have received increasing attention in electrochemical energy storage and conversion because of the facile tunability between their composition and morphology. The high dispersion of active species in layered arrays, the simple exfoliation into monolayer nanosheets and chemical modification offer the LDHs an opportunity as active electrode materials in electrochemical capacitors (ECs). LDHs are favourable in providing large specific surface areas, good transport features as well as attractive physicochemical properties. In this review, our purpose is to provide a detailed summary of recent developments in the synthesis and electrochemical performance of the LDHs. Their composites with carbon (carbon quantum dots, carbon black, carbon nanotubes/nanofibers, graphene/graphene oxides), metals (nickel, platinum, silver), metal oxides (TiO 2 , Co 3 O 4 , CuO, MnO 2 , Fe 3 O 4 ), metal sulfides/phosphides (CoS, NiCo 2 S 4 , NiP), MOFs (MOF derivatives) and polymers (PEDOT:PSS, PPy (polypyrrole), P(NIPAM-co-SPMA) and PET) are also discussed in this review. The relationship between structures and electrochemical properties as well as the associated charge-storage mechanisms is discussed. Moreover, challenges and prospects of the LDHs for high-performance ECs are presented. This review sheds light on the sustainable development of ECs with LDH based electrode materials.

  19. Functional and stability orientation synthesis of materials and structures in aprotic Li-O2 batteries.

    Science.gov (United States)

    Zhang, Peng; Zhao, Yong; Zhang, Xinbo

    2018-04-23

    The lithium-O2 battery is one of most promising energy storage and conversion devices due to its ultrahigh theoretical energy density and hence has broad application potential in electrical vehicles and stationary power systems. However, the present Li-O2 battery suffers from a series of challenges for its practical application, such as its low capacity and rate capability, poor round-trip efficiency and short cycle life. These challenges mainly arise from the sluggish and unsustainable discharge and charge reactions at lithium and oxygen electrodes, which determine the performance and durability of a battery. In this review, we first provide insights on the present understanding of the discharge/charge mechanism of such a battery and follow up with establishing a correlation between the specific materials/structures of the battery modules and their functionality/stability within the recent progress in electrodes, electrolytes and redox mediators. Considerable emphasis is paid to the importance of functional orientation design and the synthesis of materials/structures towards accelerating and sustaining the electrode reactions of Li-O2 batteries. Moreover, the future directions and perspectives of rationally constructed material and surface/interface structures, as well as their optimal combinations are proposed for enhancement of the electrode reaction rate and sustainability, and consequently for a better performance and durability of such batteries.

  20. Low-reactive circulating fluidized bed combustion (CFBC) fly ashes as source material for geopolymer synthesis

    International Nuclear Information System (INIS)

    Xu Hui; Li Qin; Shen Lifeng; Zhang Mengqun; Zhai Jianping

    2010-01-01

    In this contribution, low-reactive circulating fluidized bed combustion (CFBC) fly ashes (CFAs) have firstly been utilized as a source material for geopolymer synthesis. An alkali fusion process was employed to promote the dissolution of Si and Al species from the CFAs, and thus to enhance the reactivity of the ashes. A high-reactive metakaolin (MK) was also used to consume the excess alkali needed for the fusion. Reactivities of the CFAs and MK were examined by a series of dissolution tests in sodium hydroxide solutions. Geopolymer samples were prepared by alkali activation of the source materials using a sodium silicate solution as the activator. The synthesized products were characterized by mechanical testing, scanning electron microscopy (SEM), X-ray diffractography (XRD), as well as Fourier transform infrared spectroscopy (FTIR). The results of this study indicate that, via enhancing the reactivity by alkali fusion and balancing the Na/Al ratio by additional aluminosilicate source, low-reactive CFAs could also be recycled as an alternative source material for geopolymer production.

  1. Geometric Shape Regulation and Noncovalent Synthesis of One-Dimensional Organic Luminescent Nano-/Micro-Materials.

    Science.gov (United States)

    Song, Xiaoxian; Zhang, Zuolun; Zhang, Shoufeng; Wei, Jinbei; Ye, Kaiqi; Liu, Yu; Marder, Todd B; Wang, Yue

    2017-08-03

    Noncovalent synthesis of one-dimensional (1D) organic nano-/micro-materials with controllable geometric shapes or morphologies and special luminescent and electronic properties is one of the greatest challenges in modern chemistry and material science. Control of noncovalent interactions is fundamental for realizing desired 1D structures and crucial for understanding the functions of these interactions. Here, a series of thiophene-fused phenazines composed of a halogen-substituted π-conjugated plate and a pair of flexible side chains is presented, which displays halogen-dependent 1D self-assemblies. Luminescent 1D twisted wires, straight rods, and zigzag wires, respectively, can be generated in sequence when the halogen atoms are varied from the lightest F to the heaviest I. It was demonstrated that halogen-dependent anisotropic noncovalent interactions and mirror-symmetrical crystallization dominated the 1D-assembly behaviors of this class of molecules. The methodology developed in this study provides a potential strategy for constructing 1D organic materials with unique optoelectronic functions.

  2. Synthesis of acid-base bifunctional mesoporous materials by oxidation and thermolysis

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiaofang [College of Chemistry, Jilin University, Jiefang Road 2519, Changchun 130023 (China); Zou, Yongcun [State Key Laboratory of Inoranic Synthesis and Preparative Chemistryg, College of Chemistry, Jilin University, Changchun 130012 (China); Wu, Shujie; Liu, Heng [College of Chemistry, Jilin University, Jiefang Road 2519, Changchun 130023 (China); Guan, Jingqi, E-mail: guanjq@jlu.edu.cn [College of Chemistry, Jilin University, Jiefang Road 2519, Changchun 130023 (China); Kan, Qiubin, E-mail: qkan@jlu.edu.cn [College of Chemistry, Jilin University, Jiefang Road 2519, Changchun 130023 (China)

    2011-06-15

    Graphical abstract: A novel and efficient method has been developed for the synthesis of acid-base bifunctional catalyst. The obtained sample of SO{sub 3}H-MCM-41-NH{sub 2} containing amine and sulfonic acids exhibits excellent catalytic activity in aldol condensation reaction. Research highlights: {yields} Synthesize acid-base bifunctional mesoporous materials SO{sub 3}H-MCM-41-NH{sub 2}. {yields} Oxidation and then thermolysis to generate acidic site and basic site. {yields} Exhibit good catalytic performance in aldol condensation reaction between acetone and various aldehydes. -- Abstract: A novel and efficient method has been developed for the synthesis of acid-base bifunctional catalyst SO{sub 3}H-MCM-41-NH{sub 2}. This method was achieved by co-condensation of tetraethylorthosilicate (TEOS), 3-mercaptopropyltrimethoxysilane (MPTMS) and (3-triethoxysilylpropyl) carbamicacid-1-methylcyclohexylester (3TAME) in the presence of cetyltrimethylammonium bromide (CTAB), followed by oxidation and then thermolysis to generate acidic site and basic site. X-ray diffraction (XRD) and transmission electron micrographs (TEM) show that the resultant materials keep mesoporous structure. Thermogravimetric analysis (TGA), X-ray photoelectron spectra (XPS), back titration, solid-state {sup 13}C CP/MAS NMR and solid-state {sup 29}Si MAS NMR confirm that the organosiloxanes were condensed as a part of the silica framework. The bifunctional sample (SO{sub 3}H-MCM-41-NH{sub 2}) containing amine and sulfonic acids exhibits excellent acid-basic properties, which make it possess high activity in aldol condensation reaction between acetone and various aldehydes.

  3. Synthesis of nano-structured materials by laser-ablation and their application to sensors

    International Nuclear Information System (INIS)

    Okada, T.; Suehiro, J.

    2007-01-01

    We describe the synthesis of nano-structured materials of ZnO and Pd by laser ablation and their applications to sensors. The synthesis of ZnO nano-wires was performed by nano-particle assisted deposition (NPAD) where nano-crystals were grown with nano-particles generated by laser-ablating a ZnO sintered target in an Ar background gas. The synthesized ZnO nano-wires were characterized with a scanning electron microscopy and the photoluminescent characteristics were examined under an excitation with the third harmonics of a Nd:YAG laser. The nano-wires with a diameter in the range from 50 to 150 nm and a length of up to 5 μm were taken out of the substrate by laser blow-off technique and/or sonication. It was confirmed that the nano-wires showed the stimulated emission under optical pumping, indicating a high quality of the crystalinity. Pd nano-particles were generated by laser-ablating a Pd plate in pure water. The transmission electron microscope observation revealed that Pd nano-particles with a diameter in the range from 3 nm to several tens of nanometers were produced. Using these nano-structured materials, we successfully fabricated sensors by the dielectrophoresis techniques. In the case of the ultraviolet photosensor, a detection sensitivity of 10 nW/cm 2 was achieved and in the case of hydrogen sensing, the response time of less than 10 s has been demonstrated with Pd nano-particles

  4. Data mining for better material synthesis: The case of pulsed laser deposition of complex oxides

    Science.gov (United States)

    Young, Steven R.; Maksov, Artem; Ziatdinov, Maxim; Cao, Ye; Burch, Matthew; Balachandran, Janakiraman; Li, Linglong; Somnath, Suhas; Patton, Robert M.; Kalinin, Sergei V.; Vasudevan, Rama K.

    2018-03-01

    The pursuit of more advanced electronics, and finding solutions to energy needs often hinges upon the discovery and optimization of new functional materials. However, the discovery rate of these materials is alarmingly low. Much of the information that could drive this rate higher is scattered across tens of thousands of papers in the extant literature published over several decades but is not in an indexed form, and cannot be used in entirety without substantial effort. Many of these limitations can be circumvented if the experimentalist has access to systematized collections of prior experimental procedures and results. Here, we investigate the property-processing relationship during growth of oxide films by pulsed laser deposition. To do so, we develop an enabling software tool to (1) mine the literature of relevant papers for synthesis parameters and functional properties of previously studied materials, (2) enhance the accuracy of this mining through crowd sourcing approaches, (3) create a searchable repository that will be a community-wide resource enabling material scientists to leverage this information, and (4) provide through the Jupyter notebook platform, simple machine-learning-based analysis to learn the complex interactions between growth parameters and functional properties (all data/codes available on https://github.com/ORNL-DataMatls). The results allow visualization of growth windows, trends and outliers, which can serve as a template for analyzing the distribution of growth conditions, provide starting points for related compounds and act as a feedback for first-principles calculations. Such tools will comprise an integral part of the materials design schema in the coming decade.

  5. Synthesis and characterization of nanometer sized thermoelectric lead-antimony-silver-tellurium compounds and related materials

    International Nuclear Information System (INIS)

    Petri, Denis

    2012-01-01

    The present dissertation deals with different variants of synthesis and processing of nanocrystalline composites of various thermoelectric compounds based on lead telluride including LAST-m (AgPb m SbTe m+2 ), LASTT-m-x (AgPb m-x Sn x SbTe m+2 ), LABST-m-x (AgPb m Sb 1-x Bi x Te m+2 ), doped LAST-m and (PbTe) m (M 15 2 Te 3 ) and the characterization thereof. A new route of manufacturing nanocrystalline composites was developed. The so called co-ball milling-route includes the synthesis of bi- or multinary compounds by conventional solid state melting methods followed by combined milling of appropriate amounts in a planetary ball mill; a process related to the widely used mechanical alloying of elemental powders. The as produced powders were shortly annealed for one hour and a.erwards compacted either at room temperature followed by pressureless sintering or combined application of high pressure and elevated temperatures via spark-plasma-sintering or short-term-sintering. The ball milling yielded micron-sized agglomerates consisting of crystallites with diameters ranging from 10 to 50 nm. These crystallites exhibited complicated internal nanostructures severe crystal defects as a consequence of the high energy processing. During short-term annealing some grain coarsening occured and the crystal defects partly healed, which was confirmed by TEM and HRTEM investigations as well as profile analysis of XRD powder pattern. Local EDX-analysis showed different compositions at every point as a consequence of synthesis and decomposition of the compounds. Measurements of thermopower, electrical and thermal conductivity were carried out and the values of the figure of merit ZT and the powerfactor were calculated. In general the compounds exhibited larger thermopower than corresponding bulk materials, which might be attributed to energy filtering of charge carriers at partly oxidized grain boundaries. Due to enhanced phonon scattering at grain boundarys, nanoscopic

  6. Analysis of the Economic Impact of Large-Scale Deployment of Biomass Resources for Energy and Materials in the Netherlands. Macro-economics biobased synthesis report

    International Nuclear Information System (INIS)

    Hoefnagels, R.; Dornburg, V.; Faaij, A.; Banse, M.

    2009-03-01

    The Bio-based Raw Materials Platform (PGG), part of the Energy Transition in The Netherlands, commissioned the Agricultural Economics Research Institute (LEI) and the Copernicus Institute of Utrecht University to conduct research on the macro-economic impact of large scale deployment of biomass for energy and materials in the Netherlands. Two model approaches were applied based on a consistent set of scenario assumptions: a bottom-up study including technoeconomic projections of fossil and bio-based conversion technologies and a topdown study including macro-economic modelling of (global) trade of biomass and fossil resources. The results of the top-down and bottom-up modelling work are reported separately. The results of the synthesis of the modelling work are presented in this report

  7. Design, synthesis, and initial evaluation of D-glyceraldehyde crosslinked gelatin-hydroxyapatite as a potential bone graft substitute material

    Science.gov (United States)

    Florschutz, Anthony Vatroslav

    Utilization of bone grafts for the treatment of skeletal pathology is a common practice in orthopaedic, craniomaxillofacial, dental, and plastic surgery. Autogenous bone graft is the established archetype but has disadvantages including donor site morbidity, limited supply, and prolonging operative time. In order to avoid these and other issues, bone graft substitute materials are becoming increasingly prevalent among surgeons for reconstructing skeletal defects and arthrodesis applications. Bone graft substitutes are biomaterials, biologics, and guided tissue/bone regenerative devices that can be used alone or in combinations as supplements or alternatives to autogenous bone graft. There is a growing interest and trend to specialize graft substitutes for specific indications and although there is good rationale for this indication-specific approach, the development and utility of a more universal bone graft substitute may provide a better answer for patients and surgeons. The aim of the present research focuses on the design, synthesis, and initial evaluation of D-glyceraldehyde crosslinked gelatin-hydroxyapatite composites for potential use as a bone graft substitutes. After initial establishment of rational material design, gelatinhydroxyapatite scaffolds were fabricated with different gelatin:hydroxyapatite ratios and crosslinking concentrations. The synthesized scaffolds were subsequently evaluated on the basis of their swelling behavior, porosity, density, percent composition, mechanical properties, and morphology and further assessed with respect to cell-biomaterial interaction and biomineralization in vitro. Although none of the materials achieved mechanical properties suitable for structural graft applications, a reproducible material design and synthesis was achieved with properties recognized to facilitate bone formation. Select scaffold formulations as well as a subset of scaffolds loaded with recombinant human bone morphogenetic protein-2 were

  8. Modelling of the enzymatic kinetically controlled synthesis of cephalexin

    NARCIS (Netherlands)

    Schroën, C.G.P.H.; Fretz, C.B.; Bruin, de V.H.; Berendsen, W.; Moody, H.M.; Roos, E.C.; Roon, van J.L.; Kroon, P.J.; Strubel, M.; Janssen, A.E.M.; Tramper, J.

    2002-01-01

    In this study the influence of diffusion limitation on enzymatic kinetically controlled cephalexin synthesis from phenylglycine amide and 7-aminodeacetoxycephalosporinic acid (7-ADCA) was investigated systematically. It was found that if diffusion limitation occurred, both the synthesis/hydrolysis

  9. Evaluation of substitution monopole models for tire noise sound synthesis

    Science.gov (United States)

    Berckmans, D.; Kindt, P.; Sas, P.; Desmet, W.

    2010-01-01

    Due to the considerable efforts in engine noise reduction, tire noise has become one of the major sources of passenger car noise nowadays and the demand for accurate prediction models is high. A rolling tire is therefore experimentally characterized by means of the substitution monopole technique, suiting a general sound synthesis approach with a focus on perceived sound quality. The running tire is substituted by a monopole distribution covering the static tire. All monopoles have mutual phase relationships and a well-defined volume velocity distribution which is derived by means of the airborne source quantification technique; i.e. by combining static transfer function measurements with operating indicator pressure measurements close to the rolling tire. Models with varying numbers/locations of monopoles are discussed and the application of different regularization techniques is evaluated.

  10. Modelling, Synthesis, and Configuration of Networks-on-Chips

    DEFF Research Database (Denmark)

    Stuart, Matthias Bo

    This thesis presents three contributions in two different areas of network-on-chip and system-on-chip research: Application modelling and identifying and solving different optimization problems related to two specific network-on-chip architectures. The contribution related to application modelling...... is an analytical method for deriving the worst-case traffic pattern caused by an application and the cache-coherence protocol in a cache-coherent shared-memory system. The contributions related to network-on-chip optimization problems consist of two parts: The development and evaluation of six heuristics...... for solving the network synthesis problem in the MANGO network-on-chip, and the identification and formalization of the ReNoC configuration problem together with three heuristics for solving it....

  11. Modeling of composite synthesis in conditions of controlled thermal explosion

    Science.gov (United States)

    Kukta, Yaroslav; Knyazeva, Anna

    2017-12-01

    The paper proposes the model for the titanium-based composite synthesis from powders of titanium and carbon of non-stoichiometric composition. The model takes into account the mixture heating from chamber walls, the dependence of liquidus and solidus temperatures on the composition of reacting mixture and the formation of possible irreversible phases. The reaction retardation by the reaction product is taken into consideration in kinetic laws. As an example, the results of temperature and conversion level calculation are presented for the system Ti-C with the summary reaction for different temperatures of chamber walls heating. It was revealed that the reaction retardation being the reaction product can be the cause of incomplete conversion in the thermal explosion conditions. Non-stoichiometric composition leads to the conditions of degenerated mode when some additional heating is necessary to complete the reaction.

  12. Living Polycondensation: Synthesis of Well-Defined Aromatic Polyamide-Based Polymeric Materials

    KAUST Repository

    Alyami, Mram Z.

    2016-01-01

    Chain growth condensation polymerization is a powerful tool towards the synthesis of well-defined polyamides. This thesis focuses on one hand, on the synthesis of well-defined aromatic polyamides with different aminoalkyl pendant groups with low

  13. Fast Synthesis of Pt Nanocrystals and Pt/Microporous La2O3 Materials Using Acoustic Levitation

    Science.gov (United States)

    Yu, Yinkai; Qu, Shaohua; Zang, Duyang; Wang, Liuding; Wu, Hongjing

    2018-02-01

    Usually, we must use an appropriate support material to keep the metal species stable and finely dispersed as supported metal nanoparticles for industry application. Therefore, the choice of support material is a key factor in determining the dispersion and particle size of the noble metal species. Here, we report the synthesis of a single-atom Pt material in the solution and supported Pt nanoclusters on microporous La2O3 by a one-step acoustic levitation method without any pretreatment/modification of raw oxide. We have strongly contributed to the synthetic methodology of the surface/interfacial heterogeneous catalysts in this study, and this finding could open another door for synthesis of supported metal nanoparticles on porous materials for environmental catalysis.

  14. Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres

    Science.gov (United States)

    Gronau, Greta; Jacobsen, Matthew M.; Huang, Wenwen; Rizzo, Daniel J.; Li, David; Staii, Cristian; Pugno, Nicola M.; Wong, Joyce Y.; Kaplan, David L.; Buehler, Markus J.

    2016-01-01

    Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified. PMID:26017575

  15. Predictive modelling-based design and experiments for synthesis and spinning of bioinspired silk fibres.

    Science.gov (United States)

    Lin, Shangchao; Ryu, Seunghwa; Tokareva, Olena; Gronau, Greta; Jacobsen, Matthew M; Huang, Wenwen; Rizzo, Daniel J; Li, David; Staii, Cristian; Pugno, Nicola M; Wong, Joyce Y; Kaplan, David L; Buehler, Markus J

    2015-05-28

    Scalable computational modelling tools are required to guide the rational design of complex hierarchical materials with predictable functions. Here, we utilize mesoscopic modelling, integrated with genetic block copolymer synthesis and bioinspired spinning process, to demonstrate de novo materials design that incorporates chemistry, processing and material characterization. We find that intermediate hydrophobic/hydrophilic block ratios observed in natural spider silks and longer chain lengths lead to outstanding silk fibre formation. This design by nature is based on the optimal combination of protein solubility, self-assembled aggregate size and polymer network topology. The original homogeneous network structure becomes heterogeneous after spinning, enhancing the anisotropic network connectivity along the shear flow direction. Extending beyond the classical polymer theory, with insights from the percolation network model, we illustrate the direct proportionality between network conductance and fibre Young's modulus. This integrated approach provides a general path towards de novo functional network materials with enhanced mechanical properties and beyond (optical, electrical or thermal) as we have experimentally verified.

  16. Sol–gel one-pot synthesis in soft conditions of mesoporous silica materials ready for drug delivery system

    NARCIS (Netherlands)

    Tourne-Peteilh, C.; Begu, S.; Lerner, D.A.; Galarneau, A.; Lafont, U.; Devoiselle, J.M.

    2011-01-01

    The present work reveals a new and simple strategy, a one-step sol–gel procedure, to encapsulate a low water-soluble drug in silica mesostructured microparticles and to improve its release in physiological media. The synthesis of these new materials is based on the efficient solubilisation of a

  17. Synthesis of inorganic materials in a supercritical carbon dioxide medium. Application to ceramic cross-flow filtration membranes preparation

    International Nuclear Information System (INIS)

    Papet, Sebastien

    2000-01-01

    Membrane separations, using cross-flow mineral ceramic membranes, allows fractionation of aqueous solutions due to the molecular sieve effect and electrostatic charges. To obtain a high selectivity, preparation of new selective ceramic membranes is necessary. We propose in this document two different routes to prepare such cross-flow tubular mineral membranes. In the first exposed method, a ceramic material is used, titanium dioxide, synthesized in supercritical carbon dioxide by the hydrolysis of an organometallic precursor of the oxide. The influence of operating parameters is similar to what is observed during a liquid-phase synthesis (sol-gel process), and leads us to control the size and texture of the prepared particles. This material is then used to prepare mineral membrane with a compressed layer process. The particles are mixed with organic components to form a liquid suspension. A layer is then deposited on the internal surface of a tubular porous support by slip-casting. The layer is then dried and compressed on the support before sintering. The obtained membranes arc in the ultrafiltration range. A second process has been developed in this work. It consists on the hydrolysis, in a supercritical CO 2 medium, of a precursor of titanium dioxide infiltrated into the support. The obtained material is then both deposited on the support but also infiltrated into the porosity. This new method leads to obtain ultrafiltration membranes that retain molecules which molecular weight is round 4000 g.mol -1 . Furthermore, we studied mass transfer mechanisms in cross-flow filtration of aqueous solutions. An electrostatic model, based on generalized Nernst-Planck equation that takes into account electrostatic interactions between solutes and the ceramic material, lead us to obtain a good correlation between experimental results and the numerical simulation. (author) [fr

  18. Synthesis of partial stabilized cement-gypsum as new dental retrograde filling material

    Energy Technology Data Exchange (ETDEWEB)

    Sadhasivam, S. [Institute of Biomedical Engineering, National Taiwan University, Taipei, Taiwan (China); Division of Medical Engineering Research, National Health Research Institute, Zhunan, Miaoli County, Taiwan (China); Chen, Jung-Chih [Institute of Biomedical Engineering, National Taiwan University, Taipei, Taiwan (China); Medical Device Innovation Center, National Cheng Kung University, Tainan,Taiwan (China); Savitha, S. [Institute of Biomedical Engineering, National Taiwan University, Taipei, Taiwan (China); Hsu, Ming-Xiang; Hsu, Chung-King [Institute of Materials Science and Engineering, National Taipei University of Technology, Taipei, Taiwan (China); Lin, Chun-Pin [School of Dentistry and Graduate Institute of Clinical Dentistry, College of Medicine, National Taiwan University and National Taiwan University Hospital, Taipei, Taiwan (China); Lin, Feng-Huei, E-mail: double@ntu.edu.tw [Institute of Biomedical Engineering, National Taiwan University, Taipei, Taiwan (China); Division of Medical Engineering Research, National Health Research Institute, Zhunan, Miaoli County, Taiwan (China)

    2012-10-01

    The study describes the sol-gel synthesis of a new dental retrograde filling material partial stabilized cement (PSC)-gypsum by adding different weight percentage of gypsum (25% PSC + 75% gypsum, 50% PSC + 50% gypsum and 75% PSC + 25% gypsum) to the PSC. The crystalline phase and hydration products of PSC-gypsum were characterized by X-ray diffraction (XRD) and scanning electron microscopy (SEM) analysis. The handling properties such as setting time, viscosity, tensile strength, porosity and pH, were also studied. The XRD and microstructure analysis demonstrated the formation of hydroxyapatite and removal of calcium dihydrate during its immersion in simulated body fluid (SBF) on day 10 for 75% PSC + 25% gypsum. The developed PSC-gypsum not only improved the setting time but also greatly reduced the viscosity, which is very essential for endodontic surgery. The cytotoxic and cell proliferation studies indicated that the synthesized material is highly biocompatible. The increased alkaline pH of the PSC-gypsum also had a remarkable antibacterial activity. - Highlights: Black-Right-Pointing-Pointer A new dental retrograde filling material PSC-gypsum was developed. Black-Right-Pointing-Pointer PSC-gypsum cement has shown excellent initial and final setting time as 15-35 min. Black-Right-Pointing-Pointer It not only improved the setting time but also retain the viscosity, 2 Pa{center_dot}s. Black-Right-Pointing-Pointer High alkaline pH of the cement had a remarkable antibacterial activity. Black-Right-Pointing-Pointer Cytotoxicity studies revealed that the synthesized material is highly biocompatible.

  19. Metabolic modeling of synthesis gas fermentation in bubble column reactors.

    Science.gov (United States)

    Chen, Jin; Gomez, Jose A; Höffner, Kai; Barton, Paul I; Henson, Michael A

    2015-01-01

    A promising route to renewable liquid fuels and chemicals is the fermentation of synthesis gas (syngas) streams to synthesize desired products such as ethanol and 2,3-butanediol. While commercial development of syngas fermentation technology is underway, an unmet need is the development of integrated metabolic and transport models for industrially relevant syngas bubble column reactors. We developed and evaluated a spatiotemporal metabolic model for bubble column reactors with the syngas fermenting bacterium Clostridium ljungdahlii as the microbial catalyst. Our modeling approach involved combining a genome-scale reconstruction of C. ljungdahlii metabolism with multiphase transport equations that govern convective and dispersive processes within the spatially varying column. The reactor model was spatially discretized to yield a large set of ordinary differential equations (ODEs) in time with embedded linear programs (LPs) and solved using the MATLAB based code DFBAlab. Simulations were performed to analyze the effects of important process and cellular parameters on key measures of reactor performance including ethanol titer, ethanol-to-acetate ratio, and CO and H2 conversions. Our computational study demonstrated that mathematical modeling provides a complementary tool to experimentation for understanding, predicting, and optimizing syngas fermentation reactors. These model predictions could guide future cellular and process engineering efforts aimed at alleviating bottlenecks to biochemical production in syngas bubble column reactors.

  20. Auralization of Accelerating Passenger Cars Using Spectral Modeling Synthesis

    Directory of Open Access Journals (Sweden)

    Reto Pieren

    2015-12-01

    Full Text Available While the technique of auralization has been in use for quite some time in architectural acoustics, the application to environmental noise has been discovered only recently. With road traffic noise being the dominant noise source in most countries, particular interest lies in the synthesis of realistic pass-by sounds. This article describes an auralizator for pass-bys of accelerating passenger cars. The key element is a synthesizer that simulates the acoustical emission of different vehicles, driving on different surfaces, under different operating conditions. Audio signals for the emitted tire noise, as well as the propulsion noise are generated using spectral modeling synthesis, which gives complete control of the signal characteristics. The sound of propulsion is synthesized as a function of instantaneous engine speed, engine load and emission angle, whereas the sound of tires is created in dependence of vehicle speed and emission angle. The sound propagation is simulated by applying a series of time-variant digital filters. To obtain the corresponding steering parameters of the synthesizer, controlled experiments were carried out. The tire noise parameters were determined from coast-by measurements of passenger cars with idling engines. To obtain the propulsion noise parameters, measurements at different engine speeds, engine loads and emission angles were performed using a chassis dynamometer. The article shows how, from the measured data, the synthesizer parameters are calculated using audio signal processing.

  1. Synthesis by plasma of polymer-metal materials; Sintesis por plasma de materiales polimero-metal

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez R, G

    2004-07-01

    The objective of this work is the design of an experimental set-up to synthesize polymer- metal composites by plasma with versatility in the conditions of synthesis. The main components are a vacuum system capable to reach up to 10{sup -2} mbar and valves and accessories to control the pressure in the system. In order to generate the electrical discharges and the plasma, an electrical circuit with an inductive connection at 13.56 MHz of frequency was constructed. The electric field partially ionizes the reactor atmosphere where the polymer-metal composites were synthesized. The reactor has two metallic electrodes, one in front of the other, where the particles electrically charged collide against the electrodes producing ablation on them. The polymer-metal composites were synthesized by means of an inductive connection at 13.56 MHz. Aniline, 3-chlorine-ethylene and electrodes of silver (Ag) and copper (Cu) were used in a cylindrical reactor coupled with an external coil to generate glow discharges. The average pressures were 6.15 X 10{sup -1} and 5.2 X 10{sup -1} mbar for the synthesis of Poly aniline (P An) and Poly chloroethylene (PE-CI), respectively. The synthesis was performed during 60 and 180 minutes for P An and PE-CI, respectively. The polymers were formed, as films, with an average thickness of 6.42 {mu}m for P An and, in the case of PE-CI, with an approximately growing rate of 14 {eta}m/W. The power in the syntheses was 30, 50, 70 and 90 W for P An and 50, 100, 120, 140 170, and 200 W for PE-CI. The characterization of the polymer-metal composites was done by energy dispersive spectroscopy to study the composition and the relation of the elements involved in the synthesis. The morphology of the films was studied by means of scanning electron microscopy. The infrared analysis (IR) was done to study the chemicals bonds and the structure of these polymers. Another important study in these materials was the behavior of the electrical conductivity ({sigma

  2. Radiation synthesis of functionalising polymer and creation of composition materials on their basis

    International Nuclear Information System (INIS)

    Mun, G.A.; Nurkeeva, Z.S.; Akhmetkalieva, G.T.; Urkimbaeva, P.I.; Park, L.K.; Lyssukhin, S.N.; Chakrov, P.V.

    2005-01-01

    Full text: Hydrogels are three-dimensional crosslinked hydrophilic polymers capable of swelling in water and retaining possibly huge volumes of water in the swollen state. The ability of polymer gels to undergo substantial swelling and collapse, as a function of their environment is one of the most remarkable properties of these materials. By this reason such polymer hydrogels belong to so-called 'intelligent', 'smart' or stimuli-responsive materials. The phenomenon of gel volume transitions, which can be induced by temperature, pH, ionic environment and electric fields, has prompted researchers to investigate gels as potential sensors, force actuators, controllable membranes for separations, and modulators for delivery of drugs and other molecules. One of the most perspective applications of stimuli-responsive hydrogels is the designing of controlled drug delivery devices for medicine. In particular, so-called thermo-responsible hydrogels, which undergo a volume phase transition in an aqueous environment induced by a change in temperature, are the most interesting class of stimuli-responsive polymers. It should be noted that all such polymers were obtained usually by homo polymerization of amphiphilic monomers which have hydrophilic and hydrophobic fragments in their structure simultaneously. We used another approach for synthesis of thermo sensitive polymers of linear and cross-linked structure. This approach includes radiation copolymerization of monomers having significant difference in hydrophobic/hydrophilic balance. Some of thermo-sensitive hydrogels and water-soluble polymers were obtained by copolymerization of the following monomeric pairs: vinyl ether of ethyleneglycol (VEEG)-vinyl butyl ether (VBE), VEEG-vinyl isobutyl ether, vinyl ether of diethyleneglycol-VBE, VEEG-hydroxyethylmethacrylate (HEMA), hydroxyethylacrylate (HEA)-HEMA, HEA- butylacrylate, HEA-methylacrylate. The synthesis regularities have been studied. The linear copolymers show lower

  3. Hot-wire chemical vapor synthesis for a variety of nano-materials with novel applications

    International Nuclear Information System (INIS)

    Dillon, A.C.; Mahan, A.H.; Deshpande, R.; Alleman, J.L.; Blackburn, J.L.; Parillia, P.A.; Heben, M.J.; Engtrakul, C.; Gilbert, K.E.H.; Jones, K.M.; To, R.; Lee, S-H.; Lehman, J.H.

    2006-01-01

    Hot-wire chemical vapor deposition (HWCVD) has been demonstrated as a simple economically scalable technique for the synthesis of a variety of nano-materials in an environmentally friendly manner. For example we have employed HWCVD for the continuous production of both carbon single- and multi-wall nanotubes (SWNTs and MWNTs). Unanticipated hydrogen storage on HWCVD-generated MWNTs has led insight into the adsorption mechanism of hydrogen on metal/carbon composites at near ambient temperatures that could be useful for developing a vehicular hydrogen storage system. Recent efforts have been focused on growing MWNT arrays on thin nickel films with a simple HWCVD process. New data suggests that these MWNT arrays could replace the gold black coatings currently used in pyroelectric detectors to accurately measure laser power. Finally, we have very recently employed HWCVD for the production of crystalline molybdenum and tungsten oxide nanotubes and nanorods. These metal oxide nanorods and nanotubes could have applications in catalysis, batteries and electrochromic windows or as gas sensors. A summary of the techniques for growing these novel materials and their various potential applications is provided

  4. Synthesis and Characterization of Bio-Oil Phenol Formaldehyde Resin Used to Fabricate Phenolic Based Materials.

    Science.gov (United States)

    Cui, Yong; Hou, Xiaopeng; Wang, Wenliang; Chang, Jianmin

    2017-06-18

    In this study, bio-oil from the fast pyrolysis of renewable biomass was used as the raw material to synthesize bio-oil phenol formaldehyde (BPF) resin-a desirable resin for fabricating phenolic-based material. During the synthesis process, paraformaldehyde was used to achieve the requirement of high solid content and low viscosity. The properties of BPF resins were tested. Results indicated that BPF resin with the bio-oil addition of 20% had good performance on oxygen index and bending strength, indicating that adding bio-oil could modify the fire resistance and brittleness of PF resin. The thermal curing behavior and heat resistance of BPF resins were investigated by differential scanning calorimetry (DSC) and thermal gravimetric analysis (TGA). Results showed that adding bio-oil had an impact on curing characteristics and thermal degradation process of PF resin, but the influence was insignificant when the addition was relatively low. The chemical structure and surface characteristics of BPF resins were determined by Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). The analysis demonstrated that adding bio-oil in the amount of 20% was able to improve the crosslinking degree and form more hydrocarbon chains in PF resin.

  5. Size-controlled soft-template synthesis of carbon nanodots toward versatile photoactive materials.

    Science.gov (United States)

    Kwon, Woosung; Lee, Gyeongjin; Do, Sungan; Joo, Taiha; Rhee, Shi-Woo

    2014-02-12

    Size-controlled soft-template synthesis of carbon nanodots (CNDs) as novel photoactive materials is reported. The size of the CNDs can be controlled by regulating the amount of an emulsifier. As the size increases, the CNDs exhibit blue-shifted photoluminescence (PL) or so-called an inverse PL shift. Using time-correlated single photon counting, ultraviolet photoelectron spectroscopy, and low-temperature PL measurements, it is revealed that the CNDs are composed of sp² clusters with certain energy gaps and their oleylamine ligands act as auxochromes to reduce the energy gaps. This insight can provide a plausible explanation on the origin of the inverse PL shift which has been debatable over a past decade. To explore the potential of the CNDs as photoactive materials, several prototypes of CND-based optoelectronic devices, including multicolored light-emitting diodes and air-stable organic solar cells, are demonstrated. This study could shed light on future applications of the CNDs and further expedite the development of other related fields. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. AGAR FROM MALAYSIAN RED SEAWEED AS POTENTIAL MATERIAL FOR SYNTHESIS OF BIOPLASTIC FILM

    Directory of Open Access Journals (Sweden)

    SIEW-LING HII

    2016-07-01

    Full Text Available The main aim of this study was to identify the potential use of agar extracted from red seaweed, Gracilaria salicornia, collected from the coastal area of Malaysia as the raw material for synthesis of bioplastic film. Agar was extracted via two extraction methods: (1 alkali extraction method and (2 photo bleaching extraction method. The yields of agar by both of the methods were 9 to 11 %. The alkali extracted agar (AEA and photo bleached agar (PBA were incorporated as the raw materials for the formation of bioplastic films while sago starch and glycerol were added to increase workability. Physicochemical properties of the two bioplastic films were characterised. FTIR analysis confirmed the presence of agar in both plastic films with the presence of 3,6- anhydrogalactose residues and further indicated that the interactions of agar and sago starch were strong in both PBA and AEA films. The results showed that tensile strength and percent elongation of PBA film (3.067 MPa, 3.270 % was higher than AEA film (2.431 MPa, 2.476 %. Thermogravimetric analysis (TGA; % residual weight revealed that AEA film has higher thermal stability (14.80 % than PBA film (10.27 % while rheological results proved that both films exhibited non-Newtonian behaviors. The AEA film was completely decomposed after 30 days in the soil burial test. Results of current study show a wide range of future possibilities and commercial applications of AEA and PBA bioplastic films.

  7. Synthesis and Characterization of Bio-Oil Phenol Formaldehyde Resin Used to Fabricate Phenolic Based Materials

    Directory of Open Access Journals (Sweden)

    Yong Cui

    2017-06-01

    Full Text Available In this study, bio-oil from the fast pyrolysis of renewable biomass was used as the raw material to synthesize bio-oil phenol formaldehyde (BPF resin—a desirable resin for fabricating phenolic-based material. During the synthesis process, paraformaldehyde was used to achieve the requirement of high solid content and low viscosity. The properties of BPF resins were tested. Results indicated that BPF resin with the bio-oil addition of 20% had good performance on oxygen index and bending strength, indicating that adding bio-oil could modify the fire resistance and brittleness of PF resin. The thermal curing behavior and heat resistance of BPF resins were investigated by differential scanning calorimetry (DSC and thermal gravimetric analysis (TGA. Results showed that adding bio-oil had an impact on curing characteristics and thermal degradation process of PF resin, but the influence was insignificant when the addition was relatively low. The chemical structure and surface characteristics of BPF resins were determined by Fourier transform infrared (FTIR spectroscopy and scanning electron microscopy (SEM. The analysis demonstrated that adding bio-oil in the amount of 20% was able to improve the crosslinking degree and form more hydrocarbon chains in PF resin.

  8. Generalized continua as models for classical and advanced materials

    CERN Document Server

    Forest, Samuel

    2016-01-01

    This volume is devoted to an actual topic which is the focus world-wide of various research groups. It contains contributions describing the material behavior on different scales, new existence and uniqueness theorems, the formulation of constitutive equations for advanced materials. The main emphasis of the contributions is directed on the following items - Modelling and simulation of natural and artificial materials with significant microstructure, - Generalized continua as a result of multi-scale models, - Multi-field actions on materials resulting in generalized material models, - Theories including higher gradients, and - Comparison with discrete modelling approaches.

  9. Method and apparatus for modeling, visualization and analysis of materials

    KAUST Repository

    Aboulhassan, Amal; Hadwiger, Markus

    2016-01-01

    processor and based on the received data, geometric features of the material. The example method further includes extracting, by the processor, particle paths within the material based on the computed geometric features, and geometrically modeling

  10. Modeling Thermal Ignition of Energetic Materials

    National Research Council Canada - National Science Library

    Gerri, Norman J; Berning, Ellen

    2004-01-01

    This report documents an attempt to computationally simulate the mechanics and thermal regimes created when a threat perforates an armor envelope and comes in contact with stowed energetic material...

  11. Toward Modeling Limited Plasticity in Ceramic Materials

    National Research Council Canada - National Science Library

    Grinfeld, Michael; Schoenfeld, Scott E; Wright, Tim W

    2008-01-01

    The characteristic features of many armor-related ceramic materials are the anisotropy on the micro-scale level and the very limited, though non-vanishing, plasticity due to limited number of the planes for plastic slip...

  12. Steady Modeling for an Ammonia Synthesis Reactor Based on a Novel CDEAS-LS-SVM Model

    Directory of Open Access Journals (Sweden)

    Zhuoqian Liu

    2014-01-01

    Full Text Available A steady-state mathematical model is built in order to represent plant behavior under stationary operating conditions. A novel modeling using LS-SVR based on Cultural Differential Evolution with Ant Search is proposed. LS-SVM is adopted to establish the model of the net value of ammonia. The modeling method has fast convergence speed and good global adaptability for identification of the ammonia synthesis process. The LS-SVR model was established using the above-mentioned method. Simulation results verify the validity of the method.

  13. Synthesis, fabrication, and spectroscopy of nano-scale photonic noble metal materials

    Science.gov (United States)

    Egusa, Shunji

    Nanometer is an interesting scale for physicists, chemists, and materials scientists, in a sense that it lies between the macroscopic and the atomic scales. In this regime, materials exhibit distinct physical and chemical properties that are clearly different from those of atoms or macroscopic bulk. This thesis is concerned about both physics and chemistry of noble metal nano-structures. Novel chemical syntheses and physical fabrications of various noble metal nano-structures, and the development of spectroscopic techniques for nano-structures are presented. Scanning microscopy/spectroscopy techniques inherently perturbs the true optical responses of the nano-structures. However, by using scanning tunneling microscope (STM) tip as the nanometer-confined excitation source of surface plasmons in the samples, and subsequently collecting the signals in the Fourier space, it is shown that the tip-perturbed part of the signals can be deconvoluted. As a result, the collected signal in this approach is the pure response of the sample. Coherent light is employed to study the optical response of nano-structures, in order to avoid complication from tip-perturbation as discussed above. White-light super-continuum excites the nano-structure, the monolayer of Au nanoparticles self-assembled on silicon nitride membrane substrates. The coherent excitation reveals asymmetric surface plasmon resonance in the nano-structures. One of the most important issues in nano-scale science is to gain control over the shape, size, and assembly of nanoparticles. A novel method is developed to chemically synthesize ligand-passivated atomic noble metal clusters in solution phase. The method, named thermal decomposition method, enables facile yet robust synthesis of fluorescent atomic clusters. Thus synthesized atomic clusters are very stable, and show behaviors of quantum dots. A novel and versatile approach for creation of nanoparticle arrays is developed. This method is different from the

  14. Magnetic materials and 3D finite element modeling

    CERN Document Server

    Bastos, Joao Pedro A

    2014-01-01

    Magnetic Materials and 3D Finite Element Modeling explores material characterization and finite element modeling (FEM) applications. This book relates to electromagnetic analysis based on Maxwell’s equations and application of the finite element (FE) method to low frequency devices. A great source for senior undergraduate and graduate students in electromagnetics, it also supports industry professionals working in magnetics, electromagnetics, ferromagnetic materials science and electrical engineering. The authors present current concepts on ferromagnetic material characterizations and losses. They provide introductory material; highlight basic electromagnetics, present experimental and numerical modeling related to losses and focus on FEM applied to 3D applications. They also explain various formulations, and discuss numerical codes.

  15. Synthesis, microstructure and properties of BiFeO3-based multiferroic materials: A review

    Directory of Open Access Journals (Sweden)

    Bernardo, M. S.

    2014-02-01

    Full Text Available BiFeO3-based materials are currently one of the most studied multiferroics due to their possible applications at room temperature. However, among the large number of published papers there is much controversy. For example, possibility of synthesizing a pure BiFeO3 phase is still source of discussion in literature. Not even the nature of the binary Bi2O3-Fe2O3 diagram has been clarified yet. The difficulty in controlling the formation of parasite phases reaches the consolidation step. Accordingly, the sintering conditions must be carefully determined both to get dense materials and to avoid bismuth ferrite decomposition. However, the precise conditions to attain dense bismuth ferrite materials are frequently contradictory among different works. As a consequence, the reported properties habitually result opposed and highly irreproducible hampering the preparation of BiFeO3 materials suitable for practical applications. In this context, the purpose of the present review is to summarize the main researches regarding BiFeO3 synthesis, microstructure and properties in order to provide an easier understanding of these materials.Los materiales basados en BiFeO3 son en la actualidad uno de los multiferroicos más estudiados debido a sus posibles aplicaciones a temperatura ambiente. Sin embargo, entre la multitud de trabajos publicados referentes a estos materiales existe mucha controversia. Por ejemplo, la posibilidad de sintetizar una fase BiFeO3 pura es aún objeto de discusión en la bibliografía y la naturaleza de los diagramas de fases del sistema Bi2O3-Fe2O3 aún no está clara. La dificultad para controlar las fases parásitas se extiende al proceso de consolidación por lo que las condiciones de sinterización deben ser cuidadosamente controladas para obtener materiales densos y al mismo tiempo evitar la descomposición de la ferrita. No obstante, las condiciones precisas para obtener materiales densos de BiFeO3 son frecuentemente

  16. Modeling of Landslides with the Material Point Method

    DEFF Research Database (Denmark)

    Andersen, Søren Mikkel; Andersen, Lars

    2008-01-01

    A numerical model for studying the dynamic evolution of landslides is presented. The numerical model is based on the Generalized Interpolation Material Point Method. A simplified slope with a house placed on top is analysed. An elasto-plastic material model based on the Mohr-Coulomb yield criterion...

  17. Modelling of Landslides with the Material-point Method

    DEFF Research Database (Denmark)

    Andersen, Søren; Andersen, Lars

    2009-01-01

    A numerical model for studying the dynamic evolution of landslides is presented. The numerical model is based on the Generalized Interpolation Material Point Method. A simplified slope with a house placed on top is analysed. An elasto-plastic material model based on the Mohr-Coulomb yield criterion...

  18. A material model for aluminium sheet forming at elevated temperatures

    NARCIS (Netherlands)

    van den Boogaard, Antonius H.; Werkhoven, R.J.; Bolt, P.J.

    2001-01-01

    In order to accurately simulate the deep drawing or stretching of aluminum sheet at elevated temperatures, a model is required that incorporates the temperature and strain-rate dependency of the material. In this paper two models are compared: a phenomenological material model in which the

  19. The Evolution of DNA-Templated Synthesis as a Tool for Materials Discovery.

    Science.gov (United States)

    O'Reilly, Rachel K; Turberfield, Andrew J; Wilks, Thomas R

    2017-10-17

    system that can translate instructions coded as a sequence of DNA bases into a chemical structure-a process analogous to the action of the ribosome in living organisms but with the potential to create a much more chemically diverse set of products. It is also possible to ensure that each product molecule is tagged with its identifying DNA sequence. Compound libraries synthesized in this way can be exposed to selection against suitable targets, enriching successful molecules. The encoding DNA can then be amplified using the polymerase chain reaction and decoded by DNA sequencing. More importantly, the DNA instruction sequences can be mutated and reused during multiple rounds of amplification, translation, and selection. In other words, DTS could be used as the foundation for a system of synthetic molecular evolution, which could allow us to efficiently search a vast chemical space. This has huge potential to revolutionize materials discovery-imagine being able to evolve molecules for light harvesting, or catalysts for CO 2 fixation. The field of DTS has developed to the point where a wide variety of reactions can be performed on a DNA template. Complex architectures and autonomous "DNA robots" have been implemented for the controlled assembly of BBs, and these mechanisms have in turn enabled the one-pot synthesis of large combinatorial libraries. Indeed, DTS libraries are being exploited by pharmaceutical companies and have already found their way into drug lead discovery programs. This Account explores the processes involved in DTS and highlights the challenges that remain in creating a general system for molecular discovery by evolution.

  20. Modeling release of chemicals from multilayer materials into food

    Directory of Open Access Journals (Sweden)

    Huang Xiu-Ling

    2016-01-01

    Full Text Available The migration of chemicals from materials into food is predictable by various mathematical models. In this article, a general mathematical model is developed to quantify the release of chemicals through multilayer packaging films based on Fick's diffusion. The model is solved numerically to elucidate the effects of different diffusivity values of different layers, distribution of chemical between two adjacent layers and between material and food, mass transfer at the interface of material and food on the migration process.

  1. A new approach for modeling composite materials

    Science.gov (United States)

    Alcaraz de la Osa, R.; Moreno, F.; Saiz, J. M.

    2013-03-01

    The increasing use of composite materials is due to their ability to tailor materials for special purposes, with applications evolving day by day. This is why predicting the properties of these systems from their constituents, or phases, has become so important. However, assigning macroscopical optical properties for these materials from the bulk properties of their constituents is not a straightforward task. In this research, we present a spectral analysis of three-dimensional random composite typical nanostructures using an Extension of the Discrete Dipole Approximation (E-DDA code), comparing different approaches and emphasizing the influences of optical properties of constituents and their concentration. In particular, we hypothesize a new approach that preserves the individual nature of the constituents introducing at the same time a variation in the optical properties of each discrete element that is driven by the surrounding medium. The results obtained with this new approach compare more favorably with the experiment than previous ones. We have also applied it to a non-conventional material composed of a metamaterial embedded in a dielectric matrix. Our version of the Discrete Dipole Approximation code, the EDDA code, has been formulated specifically to tackle this kind of problem, including materials with either magnetic and tensor properties.

  2. Method and apparatus for modeling, visualization and analysis of materials

    KAUST Repository

    Aboulhassan, Amal

    2016-08-25

    A method, apparatus, and computer readable medium are provided for modeling of materials and visualization of properties of the materials. An example method includes receiving data describing a set of properties of a material, and computing, by a processor and based on the received data, geometric features of the material. The example method further includes extracting, by the processor, particle paths within the material based on the computed geometric features, and geometrically modeling, by the processor, the material using the geometric features and the extracted particle paths. The example method further includes generating, by the processor and based on the geometric modeling of the material, one or more visualizations regarding the material, and causing display, by a user interface, of the one or more visualizations.

  3. Synthesis and characterization of a new porphyrin-polyoxometalate hybrid material and investigation of its catalytic activity.

    Science.gov (United States)

    Araghi, Mehdi; Mirkhani, Valiollah; Moghadam, Majid; Tangestaninejad, Shahram; Mohammdpoor-Baltork, Iraj

    2012-03-14

    In the present work, the preparation of a new organic-inorganic hybrid material in which tetrakis(p-aminophenylporphyrin) is covalently linked to a Lindqvist structure of polyoxometalate, is reported. This new porphyrin-polyoxometalate hybrid material was characterized by (1)H NMR, FT-IR and UV-Vis spectroscopic methods and cyclic voltammetry. These spectro- and electrochemical studies provided spectral data of the synthesis of this compound. Cyclic voltammetry showed the influence of the porphyrin on the redox process of the polyoxometalate. The catalytic activity of this hybrid material was investigated in the alkene epoxidation with NaIO(4).

  4. Homeostatic mechanisms in dopamine synthesis and release: a mathematical model

    Directory of Open Access Journals (Sweden)

    Nijhout H Frederik

    2009-09-01

    Full Text Available Abstract Background Dopamine is a catecholamine that is used as a neurotransmitter both in the periphery and in the central nervous system. Dysfunction in various dopaminergic systems is known to be associated with various disorders, including schizophrenia, Parkinson's disease, and Tourette's syndrome. Furthermore, microdialysis studies have shown that addictive drugs increase extracellular dopamine and brain imaging has shown a correlation between euphoria and psycho-stimulant-induced increases in extracellular dopamine 1. These consequences of dopamine dysfunction indicate the importance of maintaining dopamine functionality through homeostatic mechanisms that have been attributed to the delicate balance between synthesis, storage, release, metabolism, and reuptake. Methods We construct a mathematical model of dopamine synthesis, release, and reuptake and use it to study homeostasis in single dopaminergic neuron terminals. We investigate the substrate inhibition of tyrosine hydroxylase by tyrosine, the consequences of the rapid uptake of extracellular dopamine by the dopamine transporters, and the effects of the autoreceoptors on dopaminergic function. The main focus is to understand the regulation and control of synthesis and release and to explicate and interpret experimental findings. Results We show that the substrate inhibition of tyrosine hydroxylase by tyrosine stabilizes cytosolic and vesicular dopamine against changes in tyrosine availability due to meals. We find that the autoreceptors dampen the fluctuations in extracellular dopamine caused by changes in tyrosine hydroxylase expression and changes in the rate of firing. We show that short bursts of action potentials create significant dopamine signals against the background of tonic firing. We explain the observed time courses of extracellular dopamine responses to stimulation in wild type mice and mice that have genetically altered dopamine transporter densities and the observed

  5. Dynamic Model of an Ammonia Synthesis Reactor Based on Open Information

    OpenAIRE

    Jinasena, Asanthi; Lie, Bernt; Glemmestad, Bjørn

    2016-01-01

    Ammonia is a widely used chemical, hence the ammonia manufacturing process has become a standard case study in the scientific community. In the field of mathematical modeling of the dynamics of ammonia synthesis reactors, there is a lack of complete and well documented models. Therefore, the main aim of this work is to develop a complete and well documented mathematical model for observing the dynamic behavior of an industrial ammonia synthesis reactor system. The model is complete enough to ...

  6. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    Energy Technology Data Exchange (ETDEWEB)

    Hosni, Mongia [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Farhat, Samir, E-mail: farhat@lspm.cnrs.fr [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine [Laboratoire des Sciences des Procédés et des Matériaux, LSPM-CNRS, Université Paris 13, 99 av. J.B. Clément, 93430 Villetaneuse (France); Viana, Bruno [LCMCP Chimie-Paristech, UPMC, Collège de France, 11 Rue Pierre et Marie Curie, 75231 Paris Cedex 05 (France); Mgaidi, Arbi [Laboratoire de chimie minérale industrielle université Tunis el Manar (Tunisia)

    2014-12-05

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation.

  7. Modeling methodology for supply chain synthesis and disruption analysis

    Science.gov (United States)

    Wu, Teresa; Blackhurst, Jennifer

    2004-11-01

    The concept of an integrated or synthesized supply chain is a strategy for managing today's globalized and customer driven supply chains in order to better meet customer demands. Synthesizing individual entities into an integrated supply chain can be a challenging task due to a variety of factors including conflicting objectives, mismatched incentives and constraints of the individual entities. Furthermore, understanding the effects of disruptions occurring at any point in the system is difficult when working toward synthesizing supply chain operations. Therefore, the goal of this research is to present a modeling methodology to manage the synthesis of a supply chain by linking hierarchical levels of the system and to model and analyze disruptions in the integrated supply chain. The contribution of this research is threefold: (1) supply chain systems can be modeled hierarchically (2) the performance of synthesized supply chain system can be evaluated quantitatively (3) reachability analysis is used to evaluate the system performance and verify whether a specific state is reachable, allowing the user to understand the extent of effects of a disruption.

  8. Ultrasound assisted synthesis of nanocrystalline zinc oxide: Experiments and modelling

    International Nuclear Information System (INIS)

    Hosni, Mongia; Farhat, Samir; Schoenstein, Frederic; Karmous, Farah; Jouini, Noureddine; Viana, Bruno; Mgaidi, Arbi

    2014-01-01

    Highlights: • ZnO nanospheres and nanowires were grown using ultrasound and thermal activation techniques. • The growth uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). • A thermochemical model was developed based on thermodynamic equilibrium calculations. • We estimate species distribution in the bubble in temperature range from 5000 K to ambient. • We propose a new mechanism for ZnO growth assisted by ultrasound irradiation. - Abstract: A fast and green approach is proposed for the preparation of nanocrystalline zinc oxide (ZnO) via ultrasonic (US) irradiation in polyol medium. The process uses forced hydrolysis of zinc acetate in diethylene glycol (DEG). The protocol is compared to thermal activation under the same chemical environment. The activation method is found to be playing a critical role in the selective synthesis of morphologically distinct nanostructures. As compared to thermally activated conventional polyol process, (US) permits to considerably reduce reaction time as well as size of particles. In addition, the shape of these nanoparticles was changed from long nanowires to small nanospheres, indicating different reaction mechanisms. To explain this difference, a thermochemical model was developed based on thermodynamic equilibrium calculations. The model estimate species distribution in the bubble in temperature range from 5000 K to ambient simulating quenching process during bubble formation and collapse. Our results indicate the presence of high density of zinc atoms that could be responsible of a high density of nucleation as compared to thermal activation

  9. Non-local modeling of materials

    DEFF Research Database (Denmark)

    Niordson, Christian Frithiof

    2002-01-01

    Numerical studies of non-local plasticity effects on different materials and problems are carried out. Two different theories are used. One is of lower order in that it retains the structure of a conventional plasticity boundary value problem, while the other is of higher order and employs higher...... order stresses as work conjugates to higher order strains and uses higher order boundary conditions. The influence of internal material length parameters is studied, and the effects of higher order boundary conditions are analyzed. The focus of the thesis is on metal-matrix composites, and non...

  10. Device and materials modeling in PEM fuel cells

    CERN Document Server

    Promislow, Keith

    2009-01-01

    Device and Materials Modeling in PEM Fuel Cells is a specialized text that compiles the mathematical details and results of both device and materials modeling in a single volume. Proton exchange membrane (PEM) fuel cells will likely have an impact on our way of life similar to the integrated circuit. The potential applications range from the micron scale to large scale industrial production. Successful integration of PEM fuel cells into the mass market will require new materials and a deeper understanding of the balance required to maintain various operational states. This book contains articles from scientists who contribute to fuel cell models from both the materials and device perspectives. Topics such as catalyst layer performance and operation, reactor dynamics, macroscopic transport, and analytical models are covered under device modeling. Materials modeling include subjects relating to the membrane and the catalyst such as proton conduction, atomistic structural modeling, quantum molecular dynamics, an...

  11. Materials Research Society Symposium Proceedings Volume 635. Anisotropic Nanoparticles - Synthesis, Characterization and Applications

    National Research Council Canada - National Science Library

    Lyon, L

    2000-01-01

    This volume contains a series of papers originally presented at Symposium C, "Anisotropic Nanoparticles Synthesis, Characterization and Applications," at the 2000 MRS Fall Meeting in Boston, Massachusetts...

  12. Synthesis of Hydrophobic Mesoporous Material MFS and Its Adsorption Properties of Water Vapor

    Directory of Open Access Journals (Sweden)

    Guotao Zhao

    2014-01-01

    Full Text Available Fluorine-containing hydrophobic mesoporous material (MFS with high surface area is successfully synthesized with hydrothermal synthesis method by using a perfluorinated surfactant SURFLON S-386 template. The adsorption properties of water vapor on the synthesized MFS are also investigated by using gravimetric method. Results show that SEM image of the MFS depicted roundish morphology with the average crystal size of 1-2 μm. The BET surface area and total pore volume of the MFS are 865.4 m2 g−1 and 0.74 cm3 g−1 with a narrow pore size distribution at 4.9 nm. The amount of water vapor on the MFS is about 0.41 mmol g−1 at 303 K, which is only 52.6% and 55.4% of MCM-41 and SBA-15 under the similar conditions, separately. The isosteric adsorption heat of water on the MFS is gradually about 27.0–19.8 kJ mol−1, which decreases as the absorbed water vapor amount increases. The value is much smaller than that on MCM-41 and SBA-15. Therefore, the MFS shows more hydrophobic surface properties than the MCM-41 and SBA-15. It may be a kind of good candidate for adsorption of large molecule and catalyst carrier with high moisture resistance.

  13. Research work of radiation induced graft polymerization for synthesis and modification of polymer materials in CRICI

    Energy Technology Data Exchange (ETDEWEB)

    Hu Fumin; Ma Xueming [Chenguan Research Institute of Chemical Industry, Chengdu (China)

    2000-03-01

    The direct and post radiation induced graft polymerization had been studied in CRICI (Chenguan Research Institute of Chemical Industry). The method consists of irradiation of various polymer substrates in the presence (or absence) of monomers in a liquid, saturated vapour or gaseous and non-saturated vapour. 1. Grafting of functional monomers. --- It is possible to divide the grafting into two main approaches for synthesis of functional polymer materials. The first is grafting of monomers attached required functional group such as unsaturated carboxylic acid (acrylic and methacrylic acid), unsaturated nitrogen containing (alkali) base (vinylpyridine), monomers with hydrophilic unionized and polar groups (acrylamide, N-vinylpyrrolidone glycidylmethacrylate) and so on. The second is grafting of monomers capable of continuing chemical modification after graft polymerization. This approach essentially expands synthetic possibility of RGP for preparing functional polymers. 2. The effect of some salts on aqueous solution graft polymerization. The grafting of AA or AAm onto PE by direct or post radiation method in the presence of Mohr's salt or cupric nitrate was studied in detail. 3. Radiation induced graft polymerization by gaseous phase of monomers. This method consists of irradiation or preirradiation of various polymer substrates in the presence (or absence for preirradiation) of monomer in a gaseous of nonsaturated vapour state. (J.P.N.)

  14. Synthesis and Electrochemical Study of a TCAA Derivative – A potential bipolar redox-active material

    International Nuclear Information System (INIS)

    Hagemann, Tino; Winsberg, Jan; Wild, Andreas; Schubert, Ulrich S.

    2017-01-01

    The 2,3,7,8-tetracyano-1,4,5,6,9,10-hexazaanthracene (TCAA) derivatives represent an interesting substance class for future research on organic electronic devices, such as solar cells, organic batteries or redox-flow batteries (RFBs). Because of their multivalent redox behavior they are potentially “bipolar”, usable both as cathode and anode activ charge-storage materials. Furthermore, they show a strong absorption and fluorescence behavior both in solution and solid state, rendering them a promising emitter for electroluminescence devices, like lamps or displays. In order to evaluate a TCAA for electrochemical applications the derivative 2,3,7,8-tetracyano-5,10-diphenyl-5,10-dihydrodipyrazino[2,3-b:2′,3′-e] pyrazine (2) was synthesized in two straightforward synthesis steps. The electrochemical behavior of 2 was initially determined by density functional theory (DFT) calculation and afterwards investigated via rotating disc electrode (RDE), UV–vis–NIR spectroelectrochemical as well as cyclic voltammetry (CV) measurements. It features a quasi-reversible oxidation and re-reduction at E ½ = 1.42 V vs. Fc + /Fc with a peak split of 96 mV and a quasi-reversible reduction and re-oxidation at E ½ = −1.49 V vs. Fc + /Fc with a peak split of 174 mV, which lead to a theoretical potential difference of 2.91 V.

  15. Co-implantation of carbon and nitrogen into silicon dioxide for synthesis of carbon nitride materials

    CERN Document Server

    Huang, M B; Nuesca, G; Moore, R

    2002-01-01

    Materials synthesis of carbon nitride has been attempted with co-implantation of carbon and nitrogen into thermally grown SiO sub 2. Following implantation of C and N ions to doses of 10 sup 1 sup 7 cm sup - sup 2 , thermal annealing of the implanted SiO sub 2 sample was conducted at 1000 degree sign C in an N sub 2 ambient. As evidenced in Fourier transform infrared measurements and X-ray photoelectron spectroscopy, different bonding configurations between C and N, including C-N single bonds, C=N double bonds and C=N triple bonds, were found to develop in the SiO sub 2 film after annealing. Chemical composition profiles obtained with secondary ion mass spectroscopy were correlated with the depth information of the chemical shifts of N 1s core-level electrons, allowing us to examine the formation of C-N bonding for different atomic concentration ratios between N and C. X-ray diffraction and transmission electron microscopy showed no sign of the formation of crystalline C sub 3 N sub 4 precipitates in the SiO ...

  16. Organic luminescent materials. First results on synthesis and characterization of Alq{sub 3} thin films

    Energy Technology Data Exchange (ETDEWEB)

    Baldacchini, G.; Gagliardi, S.; Montereali, R.M.; Pace, A. [ENEA, Centro Ricerche Frascati, Frascati, RM (Italy). Div. Fisica Applicata; Balaji Pode, R. [Nagpur University, Nagpur (India). Dept. of Physics

    2000-07-01

    Inorganic semiconductor diodes brought a technological revolution in the field of efficient light and laser sources in the last 20 years. New development in this field are expected from organic compounds, thanks to their low cost of synthesis and the relative easiness of growth as thin films. In particular, electrically pumped luminescent devices based on organic thin layers are among the most promising systems for next generation flat panel displays and semiconductor lasers. The tris - (8-hydroxy quinoline)-aluminium complex-Alq{sub 3} - is one of the most studied electro luminescent materials. In this paper, after a short introduction regarding historical development in the field, are reported preliminary results on the growth of Alq{sub 3} films and on their optical and spectroscopic characterization. [Italian] Negli ultimi 20 anni i diodi semiconduttori hanno portato una rivoluzione tecnologica nel campo delle sorgenti luminose e laser. Un nuovo sviluppo possibile in questo campo sono i composti organici, grazie al basso costo di sintesi e la relativa facilita' di crescerli in forma di film sottile. In particolare, dispositivi luminescenti pompati elettricamente basati su film sottili di materiali organici sono promettenti per una nuova generazione di display per schermi piatti e laser a Alq{sub 3} e' uno dei materiali elettroluminescenti piu' studiati. In questo rapporto, dopo una breve introduzione sullo sviluppo storico in questo campo, presentiamo i nostri primi risultati sulla crescita e caratterizzazione ottica di film di Alq{sub 3}.

  17. Research work of radiation induced graft polymerization for synthesis and modification of polymer materials in CRICI

    International Nuclear Information System (INIS)

    Hu Fumin; Ma Xueming

    2000-01-01

    The direct and post radiation induced graft polymerization had been studied in CRICI (Chenguan Research Institute of Chemical Industry). The method consists of irradiation of various polymer substrates in the presence (or absence) of monomers in a liquid, saturated vapour or gaseous and non-saturated vapour. 1. Grafting of functional monomers. --- It is possible to divide the grafting into two main approaches for synthesis of functional polymer materials. The first is grafting of monomers attached required functional group such as unsaturated carboxylic acid (acrylic and methacrylic acid), unsaturated nitrogen containing (alkali) base (vinylpyridine), monomers with hydrophilic unionized and polar groups (acrylamide, N-vinylpyrrolidone glycidylmethacrylate) and so on. The second is grafting of monomers capable of continuing chemical modification after graft polymerization. This approach essentially expands synthetic possibility of RGP for preparing functional polymers. 2. The effect of some salts on aqueous solution graft polymerization. The grafting of AA or AAm onto PE by direct or post radiation method in the presence of Mohr's salt or cupric nitrate was studied in detail. 3. Radiation induced graft polymerization by gaseous phase of monomers. This method consists of irradiation or preirradiation of various polymer substrates in the presence (or absence for preirradiation) of monomer in a gaseous of nonsaturated vapour state. (J.P.N.)

  18. Synthesis and characterization of SiC based composite materials for immobilizing radioactive graphite

    Science.gov (United States)

    Wang, Qing; Teng, Yuancheng; Wu, Lang; Zhang, Kuibao; Zhao, Xiaofeng; Hu, Zhuang

    2018-06-01

    In order to immobilize high-level radioactive graphite, silicon carbide based composite materials{ (1-x) SiC· x MgAl2O4 (0.1 ≤ x≤0.4) } were fabricated by solid-state reaction at 1370 °C for 2 h in vacuum. Residual graphite and precipitated corundum were observed in the as-synthesized product, which attributed to the interface reaction of element silicon and magnesium compounds. To further understand the reasons for the presence of graphite and corundum, the effects of mole ratio of Si/C, MgAl2O4 content and non-stoichiometry of MgAl2O4 on the synthesis were investigated. To immobilize graphite better, residual graphite should be eliminated. The target product was obtained when the mole ratio of Si/C was 1.3:1, MgAl2O4 content was x = 0.2, and the mole ratio of Al to Mg in non-stoichiometric MgAl2O4 was 1.7:1. In addition, the interface reaction between magnesium compounds and silicon not graphite was displayed by conducting a series of comparative experiments. The key factor for the occurrence of interface reaction is that oxygen atom is transferred from magnesium compound to SiO gas. Infrared and Raman spectrum revealed the increased disorders of graphite after being synthesized.

  19. Novel synthesis of tin oxide/graphene aerogel nanocomposites as anode materials for lithium ion batteries

    International Nuclear Information System (INIS)

    Wu, Zheyu; Li, Xifei; Tai, Limin; Song, Haoze; Zhang, Yiyan; Yan, Bo; Fan, Linlin; Shan, Hui; Li, Dejun

    2015-01-01

    A novel method of mechanical exfoliation followed by hydrothermal approach was proposed to synthesize the tin oxide/graphene aerogels (SnO 2 /GAs) nanocomposites. Homogeneous distribution of SnO 2 nanocrystals on GAs was confirmed by SEM, XRD and TEM characterization. It was found that optimized exfoliation of the SnS 2 is the key factor to obtain high electrochemical lithiation/delithiation performance of the anodes. The as-prepared SnO 2 /GA nanocomposites exhibited high reversible capacity (up to 1086.7 mAh g −1 after 100 cycles) and excellent cycling stability. The improved rate capability was also obtained, for instance, the reversible capacity at a current density of 800 mA g −1 is over 447.9 mAh g −1 , and then recovered to as high as 784.4 mAh g −1 at a current density of 100 mA g −1 . - Highlights: • A novel approach was employed to synthesize the SnO 2 /GA nanocomposites. • The designed SnO 2 /GAs exhibited high reversible capacity and excellent cycling stability. • The volume change challenge of SnO 2 was markedly alleviated by the GA matrix. • The novel synthesis method can be extended for other materials in lithium ion batteries

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

    Science.gov (United States)

    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.

  1. Models and Methods for Free Material Optimization

    DEFF Research Database (Denmark)

    Weldeyesus, Alemseged Gebrehiwot

    Free Material Optimization (FMO) is a powerful approach for structural optimization in which the design parametrization allows the entire elastic stiffness tensor to vary freely at each point of the design domain. The only requirement imposed on the stiffness tensor lies on its mild necessary...

  2. RADIOACTIVE MATERIALS IN BIOSOLIDS: DOSE MODELING

    Science.gov (United States)

    The Interagency Steering Committee on Radiation Standards (ISCORS) has recently completed a study of the occurrence within the United States of radioactive materials in sewage sludge and sewage incineration ash. One component of that effort was an examination of the possible tra...

  3. Multiscale modeling of acoustic shielding materials

    NARCIS (Netherlands)

    Gao, K.; Dommelen, van J.A.W.; Geers, M.G.D.

    2012-01-01

    It is very important to protect high-tech systems from acoustic excitation when operating in a noisy environment. Some passive absorbing materials such as acoustic foams can improve the performance which depends on the interaction of the acoustic wave and the microstructure of the foam.

  4. Policaprolactone/polyvinylpyrrolidone/siloxane hybrid materials: Synthesis and in vitro delivery of diclofenac and biocompatibility with periodontal ligament fibroblasts

    Energy Technology Data Exchange (ETDEWEB)

    Peña, José A. [Departamento de Química, Pontificia Universidad Javeriana, Bogotá D.C. (Colombia); Gutiérrez, Sandra J., E-mail: s.gutierrez@javeriana.edu.co [Centro de investigaciones Odontológicas, Facultad de Odontología, Pontificia Universidad Javeriana, Bogotá (Colombia); Villamil, Jean C. [Centro de investigaciones Odontológicas, Facultad de Odontología, Pontificia Universidad Javeriana, Bogotá (Colombia); Agudelo, Natalia A. [Instituto de Química, Universidad de Antioquia, Medellin (Colombia); Pérez, León D., E-mail: ldperezp@unal.edu.co [Grupo de Macromoléculas, Departamento de Química, Universidad Nacional de Colombia, Carrera 45 No 26–85, edificio 451 of. 449, Bogotá D.C. Colombia (Colombia)

    2016-01-01

    In this paper, we report the synthesis of polycaprolactone (PCL) based hybrid materials containing hydrophilic domains composed of N-vinylpyrrolidone (VP), and γ-methacryloxypropyltrimethoxysilane (MPS). The hybrid materials were obtained by RAFT copolymerization of N-vinylpyrrolidone and MPS using a pre-formed dixanthate-end-functionalized PCL as macro-chain transfer agent, followed by a post-reaction crosslinking step. The composition of the samples was determined by elemental and thermogravimetric analyses. Differential scanning calorimetry and X-ray diffraction indicated that the crystallinity of PCL decreases in the presence of the hydrophilic domains. Scanning electron microscopy images revealed that the samples present an interconnected porous structure on the swelling. Compared to PCL, the hybrid materials presented low water contact angle values and higher elastic modulus. These materials showed controlled release of diclofenac, and biocompatibility with human periodontal ligament fibroblasts. - Highlights: • Synthesis of Policaprolactone/polyvinylpyrrolidone/siloxane hybrid materials • Moderated hydrophilic materials with high swelling resistance • Organic–inorganic hybrid materials were biocompatible.

  5. from First-principles study to Materials Modeling Tanusri Saha ...

    Indian Academy of Sciences (India)

    MOTIVATION. • Novel materials are key to new technologies. • Modeling is playing an ever increasing role in the search for new materials. • The chemistry controls the physical properties (e.g. electrical, magnetic, and optical properties) of materials. At the root of all are the Electrons! . – p.3/25 ...

  6. Technology library modeling for information-driven circuit synthesis

    NARCIS (Netherlands)

    Jozwiak, L.; Bieganski, S.J.

    2008-01-01

    Due to weaknesses in circuit synthesis methods used in todaypsilas CAD tools, the opportunities created by modern microelectronic technology cannot effectively be exploited. This paper considers major issues and requirements of circuit synthesis for the nano CMOS technologies, and discusses our new

  7. A Continuum Diffusion Model for Viscoelastic Materials

    Science.gov (United States)

    1988-11-01

    ZIP Code) 7b. ADDRESS (CJI. Slow, and ZIP Code) Mechanics Div isi on Office of Naval Research; Code 432 Collge Satio, T as 7843800 Quincy Ave. Collge ...these studies, which involved experimental, analytical, and materials science aspects, were conducted by researchers in the fields of physical and...thermodynamics, with irreversibility stemming from the foregoing variables yr through "growth laws" that correspond to viscous resistance. The physical ageing of

  8. Multiscale Modeling and Simulation of Material Processing

    Science.gov (United States)

    2006-07-01

    challenge is how to develop methods that permit simulation of a process with a fewer number of atoms (for e.g. 106 instead of 1014 atoms in a cube) or...rreula bakgrundmes to ea wih poblms n-here. In dynamic simulations, the mass and momentum volving rapidly varying stress, such as stress field near a...significant, as indicated by numerical examples that will follow. We next summarize the coupling scheme with the aid of flowchart Fig. 8. The material

  9. Compendium of Material Composition Data for Radiation Transport Modeling

    International Nuclear Information System (INIS)

    Williams, Ralph G.; Gesh, Christopher J.; Pagh, Richard T.

    2006-01-01

    Computational modeling of radiation transport problems including homeland security, radiation shielding and protection, and criticality safety all depend upon material definitions. This document has been created to serve two purposes: (1) to provide a quick reference of material compositions for analysts and (2) a standardized reference to reduce the differences between results from two independent analysts. Analysts are always encountering a variety of materials for which elemental definitions are not readily available or densities are not defined. This document provides a location where unique or hard to define materials will be located to reduce duplication in research for modeling purposes. Additionally, having a common set of material definitions helps to standardize modeling across PNNL and provide two separate researchers the ability to compare different modeling results from a common materials basis.

  10. Overhead longwave infrared hyperspectral material identification using radiometric models

    Energy Technology Data Exchange (ETDEWEB)

    Zelinski, M. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2018-01-09

    Material detection algorithms used in hyperspectral data processing are computationally efficient but can produce relatively high numbers of false positives. Material identification performed as a secondary processing step on detected pixels can help separate true and false positives. This paper presents a material identification processing chain for longwave infrared hyperspectral data of solid materials collected from airborne platforms. The algorithms utilize unwhitened radiance data and an iterative algorithm that determines the temperature, humidity, and ozone of the atmospheric profile. Pixel unmixing is done using constrained linear regression and Bayesian Information Criteria for model selection. The resulting product includes an optimal atmospheric profile and full radiance material model that includes material temperature, abundance values, and several fit statistics. A logistic regression method utilizing all model parameters to improve identification is also presented. This paper details the processing chain and provides justification for the algorithms used. Several examples are provided using modeled data at different noise levels.

  11. Dynamic Materials do the Trick in Participatory Business Modeling

    DEFF Research Database (Denmark)

    Caglio, Agnese; Buur, Jacob

    In this position paper we suggest that design material with dynamic behaviour is particularly suited to scaffold groups of diverse participants in discussing the ‘if – then’ causalities of business models. Based on video data from a number of innovation project workshops we present a comparison...... matrix of five different material types for participatory business modeling. The comparison matrix highlights patterns in the use of materials, and how they allow people to participate, negotiate and make meaning....

  12. Modelling of water permeability in cementitious materials

    DEFF Research Database (Denmark)

    Guang, Ye; Lura, Pietro; van Breugel, K.

    2006-01-01

    This paper presents a network model to predict the permeability of cement paste from a numerical simulation of its microstructure. Based on a linked list pore network structure, the effective hydraulic conductivity is estimated and the fluid flow is calculated according to the Hagen-Poiseuille law....... The pressure gradient at all nodes is calculated with the Gauss elimination method and the absolute permeability of the pore network is calculated directly from Darcy's law. Finally, the permeability model is validated by comparison with direct water permeability measurements. According to this model...

  13. Microwave Plasma Synthesis of Materials—From Physics and Chemistry to Nanoparticles: A Materials Scientist’s Viewpoint

    Directory of Open Access Journals (Sweden)

    Dorothée Vinga Szabó

    2014-08-01

    Full Text Available In this review, microwave plasma gas-phase synthesis of inorganic materials and material groups is discussed from the application-oriented perspective of a materials scientist: why and how microwave plasmas are applied for the synthesis of materials? First, key players in this research field will be identified, and a brief overview on publication history on this topic is given. The fundamental basics, necessary to understand the processes ongoing in particle synthesis—one of the main applications of microwave plasma processes—and the influence of the relevant experimental parameters on the resulting particles and their properties will be addressed. The benefit of using microwave plasma instead of conventional gas phase processes with respect to chemical reactivity and crystallite nucleation will be reviewed. The criteria, how to choose an appropriate precursor to synthesize a specific material with an intended application is discussed. A tabular overview on all type of materials synthesized in microwave plasmas and other plasma methods will be given, including relevant citations. Finally, property examples of three groups of nanomaterials synthesized with microwave plasma methods, bare Fe2O3 nanoparticles, different core/shell ceramic/organic shell nanoparticles, and Sn-based nanocomposites, will be described exemplarily, comprising perspectives of applications.

  14. Synthesis and Electrochemical Performance of LixMn2-yCoyO4-dCld Cathode Material

    Science.gov (United States)

    2016-06-13

    Synthesis and Electrochemical Performance of LixMn2-yCoyO4-dCld Cathode Material Terrill B. Atwater, Paula C. Latorre, and Ashley L. Ruth U.S...low toxicity, comparable capacity, and low cost. However, this spinel suffers from capacity fading due to fracturing of the cell structure...dopants of interest include compounds containing Group VIII Row 4 (Fe, Co, and Ni) elements, cobalt in particular. In addition to fabrication method

  15. Compact Layers of Hybrid Halide Perovskites Fabricated via the Aerosol Deposition Process-Uncoupling Material Synthesis and Layer Formation.

    Science.gov (United States)

    Panzer, Fabian; Hanft, Dominik; Gujar, Tanaji P; Kahle, Frank-Julian; Thelakkat, Mukundan; Köhler, Anna; Moos, Ralf

    2016-04-08

    We present the successful fabrication of CH₃NH₃PbI₃ perovskite layers by the aerosol deposition method (ADM). The layers show high structural purity and compactness, thus making them suitable for application in perovskite-based optoelectronic devices. By using the aerosol deposition method we are able to decouple material synthesis from layer processing. Our results therefore allow for enhanced and easy control over the fabrication of perovskite-based devices, further paving the way for their commercialization.

  16. Process for the liquefaction of solid carbonaceous materials wherein nitrogen is separated from hydrogen via ammonia synthesis

    Science.gov (United States)

    Stetka, Steven S.; Nazario, Francisco N.

    1982-01-01

    In a process for the liquefaction of solid carbonaceous materials wherein bottoms residues are upgraded with a process wherein air is employed, the improvement wherein nitrogen buildup in the system is avoided by ammonia synthesis. In a preferred embodiment hydrogen from other portions of the liquefaction process will be combined with hydrogen produced as a result of the bottoms upgrading to increase the H.sub.2 :N.sub.2 ratio in the ammonia reactor.

  17. An efficient descriptor model for designing materials for solar cells

    Science.gov (United States)

    Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

    2015-11-01

    An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

  18. Molecular modeling and multiscaling issues for electronic material applications

    CERN Document Server

    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 ...

  19. An automata model of granular materials

    International Nuclear Information System (INIS)

    Gutt, G.M.; Haff, P.K.

    1990-01-01

    In this paper a new modeling technique (the Lattice Grain Model) is presented for the simulation of two-dimensional granular systems involving large numbers of grains. These granular systems may include both high shear rate regions as well as static plugs of grains and cannot easily be handled within the framework of existing continuum theories such as soil mechanics. The Lattice Grain Model (LGrM) is similar to the Lattice Gas Model (LBM). This allows large simulations to be programmed onto a hypercube concurrent processor in a straightforward manner. However, it differs from LBM in that it includes the inelastic collisions and volume-filling properties of macroscopic grains. Examples to be presented will include Couette flow, flow through an hourglass, and gravity-driven flows around obstacles

  20. Stochastic Multiscale Modeling of Polycrystalline Materials

    Science.gov (United States)

    2013-01-01

    The single-grid strategy is adopted. The crystal visco-plastic constitutive model proposed in [7] along with a Voce type hardening model described...in [97] is used with γ̇0 = 1s−1 and m = 0.1. The parameters in the Voce type hardening law are selected according to [97]: κ0 = 47.0MPa, κ1 = 86.0MPa

  1. Polarisation Spectral Synthesis For Type Ia Supernova Explosion Models

    Science.gov (United States)

    Bulla, Mattia

    2017-02-01

    provide a clear distinction. In particular, we find that one model is too strongly asymmetric and produces polarisation levels that are too high and clearly inconsistent with those detected for the bulk of Type Ia supernovae. Polarisation signals - and their time evolution - extracted for the remaining two models are instead in good agreement with the currently available spectropolarimetry data. Providing a powerful way to connect hydrodynamic explosion models to observed data, the study presented in this thesis is an important step towards a better understanding of Type Ia supernovae from a synthesis of theory and observations.

  2. Yunnan-III models for evolutionary population synthesis

    Science.gov (United States)

    Zhang, F.; Li, L.; Han, Z.; Zhuang, Y.; Kang, X.

    2013-02-01

    We build the Yunnan-III evolutionary population synthesis (EPS) models by using the mesa stellar evolution code, BaSeL stellar spectra library and the initial mass functions (IMFs) of Kroupa and Salpeter, and present colours and integrated spectral energy distributions (ISEDs) of solar-metallicity stellar populations (SPs) in the range of 1 Myr to 15 Gyr. The main characteristic of the Yunnan-III EPS models is the usage of a set of self-consistent solar-metallicity stellar evolutionary tracks (the masses of stars are from 0.1 to 100 M⊙). This set of tracks is obtained by using the state-of-the-art mesa code. mesa code can evolve stellar models through thermally pulsing asymptotic giant branch (TP-AGB) phase for low- and intermediate-mass stars. By comparisons, we confirm that the inclusion of TP-AGB stars makes the V - K, V - J and V - R colours of SPs redder and the infrared flux larger at ages log(t/yr) ≳ 7.6 [the differences reach the maximum at log(t/yr) ˜ 8.6, ˜0.5-0.2 mag for colours, approximately two times for K-band flux]. We also find that the colour-evolution trends of Model with-TPAGB at intermediate and large ages are similar to those from the starburst99 code, which employs the Padova-AGB stellar library, BaSeL spectral library and the Kroupa IMF. At last, we compare the colours with the other EPS models comprising TP-AGB stars (such as CB07, M05, V10 and POPSTAR), and find that the B - V colour agrees with each other but the V-K colour shows a larger discrepancy among these EPS models [˜1 mag when 8 ≲ log(t/yr) ≲ 9]. The stellar evolutionary tracks, isochrones, colours and ISEDs can be obtained on request from the first author or from our website (http://www1.ynao.ac.cn/~zhangfh/). Using the isochrones, you can build your EPS models. Now the format of stellar evolutionary tracks is the same as that in the starburst99 code; you can put them into the starburst99 code and get the SP's results. Moreover, the colours involving other passbands

  3. Molten salt-directed synthesis method for LiMn2O4 nanorods as a cathode material for a lithium-ion battery with superior cyclability

    CSIR Research Space (South Africa)

    Kebede, Mesfin A

    2017-02-01

    Full Text Available A molten salt synthesis technique has been used to prepare nanorods of Mn2O3 and single-crystal LiMn2O4 nanorods cathode material with superior capacity retention. The molten salt-directed synthesis involved the use of NaCl as the eutectic melt...

  4. Modelling of the high temperature behaviour of metallic materials

    International Nuclear Information System (INIS)

    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.)

  5. Multiscale modeling of materials. Materials Research Society symposium proceedings: Volume 538

    International Nuclear Information System (INIS)

    Bulatov, V.V.; Diaz de la Rubia, T.; Phillips, R.; Kaxiras, E.; Ghoniem, N.

    1999-01-01

    The symposium, Multiscale Modeling of Materials, was held at the 1998 MRS Fall Meeting in Boston, Massachusetts, November 30 to December 3. Though multiple scale models are not new the topic has recently taken on a new sense of urgency. This is in large part due to the recognition that brute force computational approaches often fall short of allowing for direct simulation of both the characteristic structures and temporal processes found in real materials. As a result, a number of hybrid approaches are now finding favor in which ideas borrowed from distinct disciplines or modeling paradigms are unified to produce more powerful techniques. Topics included are modeling dislocation properties and behavior, defect dynamics and microstructural evolution, crystal defects and interfaces, novel methods for materials modeling, and non-crystalline and nanocrystalline materials. Eighty papers have been processed separately for inclusion on the data base

  6. The cianimetalatos as model materials for studying the adsorption of H2 and interactions that determine

    International Nuclear Information System (INIS)

    Reguera, E.; Reguera, L.; Rodríguez, C.

    2015-01-01

    An overview of the work done in recent years in the IMRE and the Faculties of Chemistry and Physics at the University of Havana, in collaboration with the Applied Research Center for Advanced Science and Technology at the National Polytechnic Institute of Mexico is presented; on the synthesis, physico-chemical characterization, assessment and modeling of potentially usable as nanoporous materials cianometalatos model to study the adsorption of H2 at high densities, and interactions that determine it. The mechanisms of interaction of the hydrogen molecule with the crystal lattice and its consequences for the adsorption and diffusion of hydrogen in these materials are discussed. The results have been reported in dozens of articles, published in international journals, they were presented at numerous scientific events and contributed to the preparation of several thesis, master's and Ph.D. (full text)

  7. Modelling airborne dispersion of coarse particulate material

    International Nuclear Information System (INIS)

    Apsley, D.D.

    1989-03-01

    Methods of modelling the airborne dispersion and deposition of coarse particulates are presented, with the emphasis on the heavy particles identified as possible constituents of releases from damaged AGR fuel. The first part of this report establishes the physical characteristics of the irradiated particulate in airborne emissions from AGR stations. The second part is less specific and describes procedures for extending current dispersion/deposition models to incorporate a coarse particulate component: the adjustment to plume spread parameters, dispersion from elevated sources and dispersion in conjunction with building effects and plume rise. (author)

  8. Synthesis and characterization of mesoporous materials for CO_2 capture: influence of nickel oxide

    International Nuclear Information System (INIS)

    Nascimento, Alexsandra Rodrigues do

    2014-01-01

    Several materials are currently under study for the CO_2 capture process, like the metal oxides and mixed metal oxides, zeolites, carbonaceous materials, metal-organic frameworks (MOF's) organosilica and modified silica surfaces. In this work, evaluated the adsorption capacity of CO_2 in mesoporous materials of different structures, such as MCM-48 and SBA-15 without impregnating and impregnated with nickel in the proportions 5 %, 10 % and 20 % (m/m), known as 5Ni-MCM-48, 10Ni-MCM-48, 20Ni-MCM-48 and 5Ni-SBA-15, 10Ni-SBA-15, 20Ni-SBA-15. The materials were characterized by means of X-ray diffraction (XRD), thermal analysis (TG and DTG), Fourier transform infrared spectroscopy (FT-IR), N_2 adsorption and desorption (BET) and scanning electron microscopy (SEM) with EDS. The adsorption process was performed varying the pressure of 100 - 4000 kPa and keeping the temperature constant and equal to 298 K. At a pressure of 100 kPa, higher concentrations of adsorption occurred for the materials 5Ni-MCM-48 (0.795 mmol g"-"1) and SBA-15 (0.914 mmol g"-"1) is not impregnated, and at a pressure of 4000 kPa for MCM-48 materials (14.89 mmol g"-"1) and SBA-15 (9.97 mmol g"-"1) not impregnated. The results showed that the adsorption capacity varies positively with the specific area, however, has a direct dependency on the type and geometry of the porous structure of channels. The data were fitted using the Langmuir and Freundlich models and were evaluated thermodynamic parameters Gibbs free energy and entropy of the adsorption system. (author)

  9. Filamentary model in resistive switching materials

    Science.gov (United States)

    Jasmin, Alladin C.

    2017-12-01

    The need for next generation computer devices is increasing as the demand for efficient data processing increases. The amount of data generated every second also increases which requires large data storage devices. Oxide-based memory devices are being studied to explore new research frontiers thanks to modern advances in nanofabrication. Various oxide materials are studied as active layers for non-volatile memory. This technology has potential application in resistive random-access-memory (ReRAM) and can be easily integrated in CMOS technologies. The long term perspective of this research field is to develop devices which mimic how the brain processes information. To realize such application, a thorough understanding of the charge transport and switching mechanism is important. A new perspective in the multistate resistive switching based on current-induced filament dynamics will be discussed. A simple equivalent circuit of the device gives quantitative information about the nature of the conducting filament at different resistance states.

  10. Stochastic Modeling of Radioactive Material Releases

    Energy Technology Data Exchange (ETDEWEB)

    Andrus, Jason [Idaho National Lab. (INL), Idaho Falls, ID (United States); Pope, Chad [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-09-01

    Nonreactor nuclear facilities operated under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA was developed using the MATLAB coding framework. The software application has a graphical user input. SODA can be installed on both Windows and Mac computers and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC, rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The work was

  11. Stochastic Modeling of Radioactive Material Releases

    International Nuclear Information System (INIS)

    Andrus, Jason; Pope, Chad

    2015-01-01

    Nonreactor nuclear facilities operated under the approval authority of the U.S. Department of Energy use unmitigated hazard evaluations to determine if potential radiological doses associated with design basis events challenge or exceed dose evaluation guidelines. Unmitigated design basis events that sufficiently challenge dose evaluation guidelines or exceed the guidelines for members of the public or workers, merit selection of safety structures, systems, or components or other controls to prevent or mitigate the hazard. Idaho State University, in collaboration with Idaho National Laboratory, has developed a portable and simple to use software application called SODA (Stochastic Objective Decision-Aide) that stochastically calculates the radiation dose associated with hypothetical radiological material release scenarios. Rather than producing a point estimate of the dose, SODA produces a dose distribution result to allow a deeper understanding of the dose potential. SODA allows users to select the distribution type and parameter values for all of the input variables used to perform the dose calculation. SODA then randomly samples each distribution input variable and calculates the overall resulting dose distribution. In cases where an input variable distribution is unknown, a traditional single point value can be used. SODA was developed using the MATLAB coding framework. The software application has a graphical user input. SODA can be installed on both Windows and Mac computers and does not require MATLAB to function. SODA provides improved risk understanding leading to better informed decision making associated with establishing nuclear facility material-at-risk limits and safety structure, system, or component selection. It is important to note that SODA does not replace or compete with codes such as MACCS or RSAC, rather it is viewed as an easy to use supplemental tool to help improve risk understanding and support better informed decisions. The work was

  12. Advanced Electric and Magnetic Material Models for FDTD Electromagnetic Codes

    CERN Document Server

    Poole, Brian R; Nelson, Scott D

    2005-01-01

    The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which requires nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes an...

  13. An optimization model for transportation of hazardous materials

    International Nuclear Information System (INIS)

    Seyed-Hosseini, M.; Kheirkhah, A. S.

    2005-01-01

    In this paper, the optimal routing problem for transportation of hazardous materials is studied. Routing for the purpose of reducing the risk of transportation of hazardous materials has been studied and formulated by many researcher and several routing models have been presented up to now. These models can be classified into the categories: the models for routing a single movement and the models for routing multiple movements. In this paper, according to the current rules and regulations of road transportations of hazardous materials in Iran, a routing problem is designed. In this problem, the routs for several independent movements are simultaneously determined. To examine the model, the problem the transportations of two different dangerous materials in the road network of Mazandaran province in the north of Iran is formulated and solved by applying Integer programming model

  14. ADVANCED ELECTRIC AND MAGNETIC MATERIAL MODELS FOR FDTD ELECTROMAGNETIC CODES

    Energy Technology Data Exchange (ETDEWEB)

    Poole, B R; Nelson, S D; Langdon, S

    2005-05-05

    The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which require nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes and 1-D codes.

  15. ADVANCED ELECTRIC AND MAGNETIC MATERIAL MODELS FOR FDTD ELECTROMAGNETIC CODES

    International Nuclear Information System (INIS)

    Poole, B R; Nelson, S D; Langdon, S

    2005-01-01

    The modeling of dielectric and magnetic materials in the time domain is required for pulse power applications, pulsed induction accelerators, and advanced transmission lines. For example, most induction accelerator modules require the use of magnetic materials to provide adequate Volt-sec during the acceleration pulse. These models require hysteresis and saturation to simulate the saturation wavefront in a multipulse environment. In high voltage transmission line applications such as shock or soliton lines the dielectric is operating in a highly nonlinear regime, which require nonlinear models. Simple 1-D models are developed for fast parameterization of transmission line structures. In the case of nonlinear dielectrics, a simple analytic model describing the permittivity in terms of electric field is used in a 3-D finite difference time domain code (FDTD). In the case of magnetic materials, both rate independent and rate dependent Hodgdon magnetic material models have been implemented into 3-D FDTD codes and 1-D codes

  16. Synthesis and characterization of catalysts for the selective transformation of biomass-derived materials

    Science.gov (United States)

    Ghampson, Isaac Tyrone

    The experimental work in this thesis focuses on generating catalysts for two intermediate processes related to the thermal conversion of lignocellulosic biomass: the synthesis and characterization of mesoporous silica supported cobalt catalysts for the Fischer-Tropsch reaction, and an exploration of the reactivity of bulk and supported molybdenum-based nitride catalysts for the hydrodeoxygenation (HDO) of guaiacol, a lignin model compound. The first section of the work details the synthesis of a series of silica-supported cobalt Fischer-Tropsch catalysts with pore diameters ranging from 2-23 nm. Detailed X-ray diffraction measurements were used to determine the composition and particle diameters of the metal fraction, analyzed as a three-phase system containing Cofcc, Cohcp and CoO particles. Catalyst properties were determined at three stages in catalyst history: (1) after the initial calcination step to thermally decompose the catalyst precursor into Co3O4, (2) after the hydrogen reduction step to activate the catalyst to Co and (3) after the FT reaction. From the study, it was observed that larger pore diameters supported higher turnover frequency; smaller pore diameters yielded larger mole fraction of CoO; XRD on post-reduction and post-FTS catalyst samples indicated significant changes in dispersivity after reduction. In the next section, the catalytic behaviors of unsupported, activated carbon-, alumina-, and SBA-15 mesoporous silica-supported molybdenum nitride catalysts were evaluated for the hydrodeoxygenation of guaiacol (2-methoxy phenol) at 300°C and 5 MPa. The nitride catalysts were prepared by thermal decomposition of bulk and supported ammonium heptamolybdate to form MoO 3 followed by nitridation in either flowing ammonia or a nitrogen/hydrogen mixture. The catalytic properties were strongly affected by the nitriding and purging treatment as well as the physical and chemical properties of support. The overall reaction was influenced by the

  17. CFD Modeling and Simulation in Materials Processing 2018

    OpenAIRE

    Nastac, Laurentiu; Pericleous, Koulis; Sabau, Adrian S.; Zhang, Lifeng; Thomas, Brian G.

    2018-01-01

    This book contains the proceedings of the symposium “CFD Modeling and Simulation in Materials Processing” held at the TMS 2018 Annual Meeting & Exhibition in Phoenix, Arizona, USA, March 11–15, 2018. This symposium dealt with computational fluid dynamics (CFD) modeling and simulation of engineering processes. The papers published in this book were requested from researchers and engineers involved in the modeling of multiscale and multiphase phenomena in material processing systems. The sympos...

  18. Colloidal Nanocrystals of Lead-Free Double-Perovskite (Elpasolite) Semiconductors: Synthesis and Anion Exchange To Access New Materials.

    Science.gov (United States)

    Creutz, Sidney E; Crites, Evan N; De Siena, Michael C; Gamelin, Daniel R

    2018-02-14

    Concerns about the toxicity and instability of lead-halide perovskites have driven a recent surge in research toward alternative lead-free perovskite materials, including lead-free double perovskites with the elpasolite structure and visible bandgaps. Synthetic approaches to this class of materials remain limited, however, and no examples of heterometallic elpasolites as nanomaterials have been reported. Here, we report the synthesis and characterization of colloidal nanocrystals of Cs 2 AgBiX 6 (X = Cl, Br) elpasolites using a hot-injection approach. We further show that postsynthetic modification through anion exchange and cation extraction can be used to convert these nanocrystals to new materials including Cs 2 AgBiI 6 , which was previously unknown experimentally. Nanocrystals of Cs 2 AgBiI 6 , synthesized via a novel anion-exchange protocol using trimethylsilyl iodide, have strong absorption throughout the visible region, confirming theoretical predictions that this material could be a promising photovoltaic absorber. The synthetic methodologies presented here are expected to be broadly generalizable. This work demonstrates that nanocrystal ion-exchange reactivity can be used to discover and develop new lead-free halide perovskite materials that may be difficult or impossible to access through direct synthesis.

  19. Synthesis, Characterization and Application of the novel, regular mesoporous materials MCM-41 and MCM-48

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, R

    1995-07-01

    In the application of zeolites to catalytic cracking of heavy oil fractions the need of regular solids with large pore sizes has become very obvious. The scope of this thesis was to synthesize and characterize the novel mesoporous materials MCM-41 and MCM-48 with the major emphasis laid on MCM-41. MCM-41 materials with bulk Si/Al ratios of 4, 9, 18 and {infinity} were synthesized and characterized by XRD and HREM. The catalytic cracking behaviour of Al-containing MCM-41 materials was investigated by pulse reactor studies using decalin as model feed and by Micro Activity Tests using atmospheric residue or n-hexadecane as feed. Aluminium containing MCM-41 was found to be active for the cracking of heavy oil fractions. Purely siliceous MCM-41 materials with pore sizes ranging from 18 Aa to 40 Aa were synthesized and their properties studied by means of NMR spectroscopy. The MCM-48, which is a cubic member of the M41S family with a three dimensional pore system, was studied by means of a combination of X-ray powder diffraction and HREM technique. 210 refs., 76 figs., 9 tabs.

  20. Creating wavelet-based models for real-time synthesis of perceptually convincing environmental sounds

    Science.gov (United States)

    Miner, Nadine Elizabeth

    1998-09-01

    This dissertation presents a new wavelet-based method for synthesizing perceptually convincing, dynamic sounds using parameterized sound models. The sound synthesis method is applicable to a variety of applications including Virtual Reality (VR), multi-media, entertainment, and the World Wide Web (WWW). A unique contribution of this research is the modeling of the stochastic, or non-pitched, sound components. This stochastic-based modeling approach leads to perceptually compelling sound synthesis. Two preliminary studies conducted provide data on multi-sensory interaction and audio-visual synchronization timing. These results contributed to the design of the new sound synthesis method. The method uses a four-phase development process, including analysis, parameterization, synthesis and validation, to create the wavelet-based sound models. A patent is pending for this dynamic sound synthesis method, which provides perceptually-realistic, real-time sound generation. This dissertation also presents a battery of perceptual experiments developed to verify the sound synthesis results. These experiments are applicable for validation of any sound synthesis technique.

  1. Modeling and computer simulation of ion beam synthesis of nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Strobel, M.

    1999-11-01

    The following topics were dealt with: ion beam synthesis of nanoclusters, kinetic three dimensional lattice Monte Carlo method, Ostwald ripening, redistribution of implanted impurities, buried layer formation, comparisation to experimental results.

  2. Synthesis of humidity sensitive zinc stannate nanomaterials and modelling of Freundlich adsorption isotherm model

    Science.gov (United States)

    Sharma, Alfa; Kumar, Yogendra; Shirage, Parasharam M.

    2018-04-01

    The chemi-resistive humidity sensing behaviour of as prepared and annealed ZnSnO3 nanoparticles synthesized using a wet chemical synthesis method was investigated. The effect of stirring temperature over the evolution of varied nanomorphology of zinc stannate is in accordance to Ostwald's ripening law. At room temperature, an excellent humidity sensitivity of ˜800% and response/recovery time of 70s./102s. is observed for ZnSnO3 sample within 08-97% relative humidity range. The experimental data observed over the entire range of RH values well fitted with the Freundlich adsorption isotherm model, and revealing two distinct water adsorption regimes. The excellent humidity sensitivity observed in the nanostructures is attributed to Grotthuss mechanism considering the availability and distribution of available adsorption sites. This present result proposes utilization of low cost synthesis technique of ZnSnO3 holds the promising capabilities as potential candidate for the fabrication of next generation humidity sensors.

  3. Laser interaction with biological material mathematical modeling

    CERN Document Server

    Kulikov, Kirill

    2014-01-01

    This book covers the principles of laser interaction with biological cells and tissues of varying degrees of organization. The problems of biomedical diagnostics are considered. Scattering of laser irradiation of blood cells is modeled for biological structures (dermis, epidermis, vascular plexus). An analytic theory is provided which is based on solving the wave equation for the electromagnetic field. It allows the accurate analysis of interference effects arising from the partial superposition of scattered waves. Treated topics of mathematical modeling are: optical characterization of biological tissue with large-scale and small-scale inhomogeneities in the layers, heating blood vessel under laser irradiation incident on the outer surface of the skin and thermo-chemical denaturation of biological structures at the example of human skin.

  4. Applications of Molecular and Materials Modeling

    Science.gov (United States)

    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

  5. Synthesis and structural and electrical characterization of new materials Bi3R2FeTi3O15

    International Nuclear Information System (INIS)

    Gil Novoa, O.D.; Landínez Téllez, D.A.; Roa-Rojas, J.

    2012-01-01

    In this work we report the synthesis of polycrystalline samples of Bi 5 FeTi 3 O 15 and Bi 3 R 2 FeTi 3 O 15 new compounds with R=Nd, Sm, Gd, Dy, Ho and Yb. The materials were synthesized by the standard solid state reaction recipe from high purity (99.99%) powders. The structural characteristics of materials were analyzed by X-ray diffraction experiments. Rietveld refinement by the GSAS code was performed, taking the input data from the ICSD 74037 database. Results reveal that materials crystallized in orthorhombic single-phase structures and space group Fmm2. Measurements of polarization as a function of applied electric field were carried out using a Radiant Technology polarimeter. We determine the occurrence of hysteretic behaviors, which are characteristic of ferroelectric materials. The main values of remnant and coercive applied fields were observed for substitutions with Yb and Nd, which have the main atomic radii.

  6. Visual Representation in GENESIS as a tool for Physical Modeling, Sound Synthesis and Musical Composition

    OpenAIRE

    Villeneuve, Jérôme; Cadoz, Claude; Castagné, Nicolas

    2015-01-01

    The motivation of this paper is to highlight the importance of visual representations for artists when modeling and simulating mass-interaction physical networks in the context of sound synthesis and musical composition. GENESIS is a musician-oriented software environment for sound synthesis and musical composition. However, despite this orientation, a substantial amount of effort has been put into building a rich variety of tools based on static or dynamic visual representations of models an...

  7. Synthesis of microporous material faujasite-type from kaolin waste; Sintese de material microporoso do tipo faujasita a partir de rejeito de caulim

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrando, E.A.; Valenzuela-Diaz, F.R., E-mail: edemarino@usp.b [Universidade de Sao Paulo (USP), SP (Brazil). Dept. de Engenharia Metalurgica e de Materiais. Lab. de Materias-Primas Particuladas e Solidos nao Metalicos; Angelica, R.S. [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Inst. de Geociencias. Fac. de Geologia; Neves, R.F. [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Inst. de Tecnologia. Fac. de Engenharia Quimica

    2010-07-01

    Zeolite with structure faujasite was synthesized using kaolin waste from kaolin processing industries for paper coating as predominant source of silicon and aluminum; the starting material was characterized by XRF, XRD, DTA/TG, SEM, and products obtained by XRD and SEM. Synthesis in hydrothermal conditions occurred on autoclave and time-temperature effects, as well as the relationship Si/Al were considered. The results show that the methodology developed with the waste of calcined kaolin reacting at 90 deg C for 20 hours in an alkaline medium, in the presence of an additional source of silica was obtained zeolite Y as single phase present in the product. (author)

  8. Modeling the dynamic crush of impact mitigating materials

    International Nuclear Information System (INIS)

    Logan, R.W.; McMichael, L.D.

    1995-01-01

    Crushable materials are commonly utilized in the design of structural components to absorb energy and mitigate shock during the dynamic impact of a complex structure, such as an automobile chassis or drum-type shipping container. The development and application of several finite-element material models which have been developed at various times at LLNL for DYNA3D will be discussed. Between the models, they are able to account for several of the predominant mechanisms which typically influence the dynamic mechanical behavior of crushable materials. One issue we addressed was that no single existing model would account for the entire gambit of constitutive features which are important for crushable materials. Thus, we describe the implementation and use of an additional material model which attempts to provide a more comprehensive model of the mechanics of crushable material behavior. This model combines features of the pre-existing DYNA models and incorporates some new features as well in an invariant large-strain formulation. In addition to examining the behavior of a unit cell in uniaxial compression, two cases were chosen to evaluate the capabilities and accuracy of the various material models in DYNA. In the first case, a model for foam filled box beams was developed and compared to test data from a 4-point bend test. The model was subsequently used to study its effectiveness in energy absorption in an aluminum extrusion, spaceframe, vehicle chassis. The second case examined the response of the AT-400A shipping container and the performance of the overpack material during accident environments selected from 10CFR71 and IAEA regulations

  9. Hydrothermal synthesis of a photovoltaic material based on CuIn0.5Ga0.5Se2

    Science.gov (United States)

    Castellanos Báez, Y. T.; Fuquen Peña, D. A.; Gómez-Cuaspud, J. A.; Vera-López, E.; Pineda-Triana, Y.

    2017-12-01

    The present work report, the synthesis and characterization of the CuIn0.5Ga0.5Se2 system (abbreviated CIGS), by the implementation of a hydrothermal route, in order to obtain a solid with appropriate properties in terms of surface, morphological and texture properties for potential applications in the design of photovoltaic cells. The synthesis was carried out using the corresponding stoichiometric quantities (Cu:In:Ga:Se 1:0.5:0.5:2), which were mixed in a Teflon vessel under stirring conditions. The homogeneous solution was treated in a steel autoclave at 300°C for 72 hours at the end of which the resulting material was characterized by X-Ray Diffraction (XRD) and Rietveld refinement. The results of the structural characterization allowed to confirm the obtaining of a chalcopyrite type structure, with a I-42 d (122) structure and cell parameters a=0.570, b=0.570, c=1.140nm, α=90, β=90, γ=90° oriented along (1 0 4) facet, detecting the presence of a secondary phases, related with CuInSe and CuIn metallic selenides, derived from synthesis process. The structural refinement allowing to validate the obtaining of a nanometric crystalline material (10-20nm) for potential applications in field of photovoltaic technology.

  10. Synthesis and Characterization of Fluoro- and Chlorobimetallic Alkoxides as Precursors for Luminescent Metal Oxide Materials via Sol-Gel Technique

    Institute of Scientific and Technical Information of China (English)

    ATHAR, Taimur; SEOK, Sang II; KWON, Jeong Oh

    2007-01-01

    Heterobimetallic alkoxides are broadly recognized as versatile precursors for luminescence materials, and efforts are being made to develop novel routes by applying the concept of geometrical molecular design, for their synthesis and to design a single source precursor suited to photoluminescent materials. Novel and new series of bimetallic alkoxides has been prepared by metathesis route. They exhibit a lower sensitivity towards hydrolysis and so they are easier to handle as compared to other alkoxides. All the compounds were characterized by elemental analysis, FT-IR and multinuclear NMR spectroscopies. FT-IR revealed that the molecular structure of these metal spectroscopy provided useful information about chemical shifts for better understanding the likely structure based on interactions with their coordinate metals. The mass spectra show similar types of fragmentation pattern.SEM-EDS analyses showed consistency with the formulation. XRD patterns show an enhanced homogeneity at high temperature. TGA measurements show that thermal decomposition occured in steps that depended entirely on the chemical compositions and the synthesis routes. SEM observation reveals that the morphology and particle size strongly depend on synthesis routes for their precursors.

  11. Material model validation for laser shock peening process simulation

    International Nuclear Information System (INIS)

    Amarchinta, H K; Grandhi, R V; Langer, K; Stargel, D S

    2009-01-01

    Advanced mechanical surface enhancement techniques have been used successfully to increase the fatigue life of metallic components. These techniques impart deep compressive residual stresses into the component to counter potentially damage-inducing tensile stresses generated under service loading. Laser shock peening (LSP) is an advanced mechanical surface enhancement technique used predominantly in the aircraft industry. To reduce costs and make the technique available on a large-scale basis for industrial applications, simulation of the LSP process is required. Accurate simulation of the LSP process is a challenging task, because the process has many parameters such as laser spot size, pressure profile and material model that must be precisely determined. This work focuses on investigating the appropriate material model that could be used in simulation and design. In the LSP process material is subjected to strain rates of 10 6  s −1 , which is very high compared with conventional strain rates. The importance of an accurate material model increases because the material behaves significantly different at such high strain rates. This work investigates the effect of multiple nonlinear material models for representing the elastic–plastic behavior of materials. Elastic perfectly plastic, Johnson–Cook and Zerilli–Armstrong models are used, and the performance of each model is compared with available experimental results

  12. Application of Metamodels to Identification of Metallic Materials Models

    OpenAIRE

    Pietrzyk, Maciej; Kusiak, Jan; Szeliga, Danuta; Rauch, Łukasz; Sztangret, Łukasz; Górecki, Grzegorz

    2016-01-01

    Improvement of the efficiency of the inverse analysis (IA) for various material tests was the objective of the paper. Flow stress models and microstructure evolution models of various complexity of mathematical formulation were considered. Different types of experiments were performed and the results were used for the identification of models. Sensitivity analysis was performed for all the models and the importance of parameters in these models was evaluated. Metamodels based on artificial ne...

  13. Quality Assurance Model for Digital Adult Education Materials

    Science.gov (United States)

    Dimou, Helen; Kameas, Achilles

    2016-01-01

    Purpose: This paper aims to present a model for the quality assurance of digital educational material that is appropriate for adult education. The proposed model adopts the software quality standard ISO/IEC 9126 and takes into account adult learning theories, Bloom's taxonomy of learning objectives and two instructional design models: Kolb's model…

  14. Model-Based Synthesis of Visual Speech Movements from 3D Video

    Directory of Open Access Journals (Sweden)

    Edge JamesD

    2009-01-01

    Full Text Available We describe a method for the synthesis of visual speech movements using a hybrid unit selection/model-based approach. Speech lip movements are captured using a 3D stereo face capture system and split up into phonetic units. A dynamic parameterisation of this data is constructed which maintains the relationship between lip shapes and velocities; within this parameterisation a model of how lips move is built and is used in the animation of visual speech movements from speech audio input. The mapping from audio parameters to lip movements is disambiguated by selecting only the most similar stored phonetic units to the target utterance during synthesis. By combining properties of model-based synthesis (e.g., HMMs, neural nets with unit selection we improve the quality of our speech synthesis.

  15. Microfluidic very large scale integration (VLSI) modeling, simulation, testing, compilation and physical synthesis

    CERN Document Server

    Pop, Paul; Madsen, Jan

    2016-01-01

    This book presents the state-of-the-art techniques for the modeling, simulation, testing, compilation and physical synthesis of mVLSI biochips. The authors describe a top-down modeling and synthesis methodology for the mVLSI biochips, inspired by microelectronics VLSI methodologies. They introduce a modeling framework for the components and the biochip architecture, and a high-level microfluidic protocol language. Coverage includes a topology graph-based model for the biochip architecture, and a sequencing graph to model for biochemical application, showing how the application model can be obtained from the protocol language. The techniques described facilitate programmability and automation, enabling developers in the emerging, large biochip market. · Presents the current models used for the research on compilation and synthesis techniques of mVLSI biochips in a tutorial fashion; · Includes a set of "benchmarks", that are presented in great detail and includes the source code of several of the techniques p...

  16. A large amount synthesis of nanopowder using modulated induction thermal plasmas synchronized with intermittent feeding of raw materials

    International Nuclear Information System (INIS)

    Tanaka, Y; Tsuke, T; Guo, W; Uesugi, Y; Ishijima, T; Watanabe, S; Nakamura, K

    2012-01-01

    A large amount synthesis method for titanium dioxide (TiO 2 ) nanopowder is proposed by direct evaporation of titanium powders using Ar-O 2 pulse-modulated induction thermal plasma (PMITP). To realize a large amount synthesis of nanopowder, the PMITP method was combined with the intermittent and heavy load feeding of raw material powder, as well as the quenching gas injection. The intermittent powder feeding was synchronized with the modulation of the coil current sustaining the PMITP for complete evaporation of the injected powder. Synthesized particles by the developed method were analyzed by FE-SEM and XRD. Results indicated that the synthesized particles by the 20-kW PMITP with a heavy loading rate of 12.3 g min −1 had a similar particle size distribution with the mean diameter about 40 nm to those with light loading of 4.2 g min −1 .

  17. Plasma-chemical synthesis of carbon nanotubes and fullerenes to create frost-resistant composite building materials

    International Nuclear Information System (INIS)

    Semenov, A P; Smirnyagina, N N; Tsyrenov, B O; Dasheev, D E; Khaltarov, Z M

    2017-01-01

    This paper considers a method of synthesis fullerenes and carbon nanotubes at atmospheric pressure. Carbon evaporates into the plasma arc. The paper discusses the method of synthesis of helium at a pressure of 10 5 Pa. We show the dependence yield of fullerenes and carbon nanotubes from the buffer gas pressure. It has been found that the fullerene yield increased with increasing pressure. The obtained fullerenes and nanotubes find their application in the modification of construction materials. The use of carbon nanomodifiers in the modification of the construction is promising since their introduction significantly improves the physico-mechanical properties using a small quantity of additives. With the introduction of the carbon nanomodifier decrease the porosity of cement stone, which leads to high strength and frost-resistant indicators of the modified cement. (paper)

  18. Modelling of Granular Materials Using the Discrete Element Method

    DEFF Research Database (Denmark)

    Ullidtz, Per

    1997-01-01

    With the Discrete Element Method it is possible to model materials that consists of individual particles where a particle may role or slide on other particles. This is interesting because most of the deformation in granular materials is due to rolling or sliding rather that compression of the gra...

  19. The Active Model: a calibration of material intent

    DEFF Research Database (Denmark)

    Ramsgaard Thomsen, Mette; Tamke, Martin

    2012-01-01

    created it. This definition suggests structural characteristics that are perhaps not immediately obvious when implemented within architectural models. It opens the idea that materiality might persist into the digital environment, as well as the digital lingering within the material. It implies questions...

  20. Spreadsheet Decision Support Model for Training Exercise Material Requirements Planning

    National Research Council Canada - National Science Library

    Tringali, Arthur

    1997-01-01

    This thesis focuses on developing a spreadsheet decision support model that can be used by combat engineer platoon and company commanders in determining the material requirements and estimated costs...

  1. Development of a materials data base for modeling

    International Nuclear Information System (INIS)

    Iwata, S.; Ashino, T.; Ishino, S.

    1988-01-01

    Materials selection for fusion reactors requires a materials data base and a set of methods to estimate material properties in a ''virtual'' fusion reactor. This estimation process, namely, modeling, is analyzed as compromising of design requirements, available data bases and methods of estimation, and a concept of an ideal computer system to support this modeling process is proposed. The limitations of a commercial DBMS (Data Base Management System) to handle sophisticated materials data are described in accordance with our experiences. Secondly, ways to manipulate analytical expressions are discussed as the next step for computer assisted modeling. Finally, an advanced method is presented which is able to manage models and data in the same manner without paying attention to annoying rules compelled by constraints of using computers. (orig.)

  2. Spreadsheet Decision Support Model for Training Exercise Material Requirements Planning

    National Research Council Canada - National Science Library

    Tringali, Arthur

    1997-01-01

    ... associated with military training exercises. The model combines the business practice of Material Requirements Planning and the commercial spreadsheet software capabilities of Lotus 1-2-3 to calculate the requirements for food, consumable...

  3. Synthesis of ultrathin nitrogen-doped graphitic carbon nanocages as advanced electrode materials for supercapacitor.

    Science.gov (United States)

    Tan, Yueming; Xu, Chaofa; Chen, Guangxu; Liu, Zhaohui; Ma, Ming; Xie, Qingji; Zheng, Nanfeng; Yao, Shouzhuo

    2013-03-01

    Synthesis of nitrogen-doped carbons with large surface area, high conductivity, and suitable pore size distribution is highly desirable for high-performance supercapacitor applications. Here, we report a novel protocol for template synthesis of ultrathin nitrogen-doped graphitic carbon nanocages (CNCs) derived from polyaniline (PANI) and their excellent capacitive properties. The synthesis of CNCs involves one-pot hydrothermal synthesis of Mn3O4@PANI core-shell nanoparticles, carbonization to produce carbon coated MnO nanoparticles, and then removal of the MnO cores by acidic treatment. The CNCs prepared at an optimum carbonization temperature of 800 °C (CNCs-800) have regular frameworks, moderate graphitization, high specific surface area, good mesoporosity, and appropriate N doping. The CNCs-800 show high specific capacitance (248 F g(-1) at 1.0 A g(-1)), excellent rate capability (88% and 76% capacitance retention at 10 and 100 A g(-1), respectively), and outstanding cycling stability (~95% capacitance retention after 5000 cycles) in 6 M KOH aqueous solution. The CNCs-800 can also exhibit great pseudocapacitance in 0.5 M H2SO4 aqueous solution besides the large electrochemical double-layer capacitance. The excellent capacitance performance coupled with the facile synthesis of ultrathin nitrogen-doped graphitic CNCs indicates their great application potential in supercapacitors.

  4. Material properties and modeling characteristics for MnFeP1-xAsx materials for application in magnetic refrigeration

    DEFF Research Database (Denmark)

    Engelbrecht, Kurt; Nielsen, Kaspar Kirstein; Bahl, Christian R.H.

    2013-01-01

    and thermal hysteresis, and it is not well understood how the hysteresis will affect performance in a practical AMR device. The amount of hysteresis shown by a material can be controlled to an extent by tuning the processing conditions used during material synthesis; therefore, knowledge of the practical......Compounds of MnFeP1-xAsx have received attention recently for their use in active magnetic regenerators (AMR) because of their relatively high isothermal entropy change and adiabatic temperature change with magnetization. However, the materials also generally exhibit a significant magnetic...... impact of hysteresis is a key element to guide successful material development and synthesis. The properties of a magnetocaloric MnFeP1-xAsx compound are characterized as a function of temperature and applied magnetic field, and the results are used to assess the effects of hysteresis on magnetocaloric...

  5. Eddy current modeling in linear and nonlinear multifilamentary composite materials

    Science.gov (United States)

    Menana, Hocine; Farhat, Mohamad; Hinaje, Melika; Berger, Kevin; Douine, Bruno; Lévêque, Jean

    2018-04-01

    In this work, a numerical model is developed for a rapid computation of eddy currents in composite materials, adaptable for both carbon fiber reinforced polymers (CFRPs) for NDT applications and multifilamentary high temperature superconductive (HTS) tapes for AC loss evaluation. The proposed model is based on an integro-differential formulation in terms of the electric vector potential in the frequency domain. The high anisotropy and the nonlinearity of the considered materials are easily handled in the frequency domain.

  6. Parametric Hidden Markov Models for Recognition and Synthesis of Movements

    DEFF Research Database (Denmark)

    Herzog, Dennis; Krüger, Volker; Grest, Daniel

    2008-01-01

    In humanoid robotics, the recognition and synthesis of parametric movements plays an extraordinary role for robot human interaction. Such a parametric movement is a movement of a particular type (semantic), for example, similar pointing movements performed at different table-top positions....... For understanding the whole meaning of a movement of a human, the recognition of its type, likewise its parameterization are important. Only both together convey the whole meaning. Vice versa, for mimicry, the synthesis of movements for the motor control of a robot needs to be parameterized, e.g., by the relative...... the applicability for online recognition based on very noisy 3D tracking data. The use of a parametric representation of movements is shown in a robot demo, where a robot removes objects from a table as demonstrated by an advisor. The synthesis for motor control is performed for arbitrary table-top positions....

  7. Elastoplastic cup model for cement-based materials

    Directory of Open Access Journals (Sweden)

    Yan Zhang

    2010-03-01

    Full Text Available Based on experimental data obtained from triaxial tests and a hydrostatic test, a cup model was formulated. Two plastic mechanisms, respectively a deviatoric shearing and a pore collapse, are taken into account. This model also considers the influence of confining pressure. In this paper, the calibration of the model is detailed and numerical simulations of the main mechanical behavior of cement paste over a large range of stress are described, showing good agreement with experimental results. The case study shows that this cup model has extensive applicability for cement-based materials and other quasi-brittle and high-porosity materials in a complex stress state.

  8. Synthesis and characterization of zeolite material from coal ashes modified by surfactant; Sintese e caracterizacao de material zeolitico de cinzas de carvao modificado por surfactante

    Energy Technology Data Exchange (ETDEWEB)

    Fungaro, D.A., E-mail: dfungaro@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (CQMA/IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Centro de Quimica e Meio Ambiente; Borrely, S.I. [Instituto de Pesquisas Energeticas e Nucleares (CTR/IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Centro de Tecnologia das Radiacoes

    2010-07-01

    Coal ash was used as starting material for zeolite synthesis by means of hydrothermal treatment. The surfactant-modified zeolite (SMZ) was prepared by adsorbing the cationic surfactant hexadecyltrimethylammonium bromide (HDTMA-Br) on the external surface of the zeolite from coal ash. The zeolite structure stability was monitored during the characterization of the materials by FTIR, XDR and SEM. The structural parameters of surfactant-modified zeolite are very close to that of corresponding non-modified zeolite which indicates that the crystalline nature of the zeolite remained intact after required chemical treatment with HDTMA-Br molecules and heating treatment for drying. The most intense peaks in the FTIR spectrum of HDTMA-Br were observed in SMZ spectrum confirming adsorption of surfactant on zeolites. (author)

  9. Thermomechanics of solid materials with application to the Gurson-Tvergaard material model

    Energy Technology Data Exchange (ETDEWEB)

    Santaoja, K. [VTT Manufacturing Technology, Espoo (Finland). Materials and Structural Integrity

    1997-12-31

    The elastic-plastic material model for porous material proposed by Gurson and Tvergaard is evaluated. First a general description is given of constitutive equations for solid materials by thermomechanics with internal variables. The role and definition of internal variables are briefly discussed and the following definition is given: The independent variables present (possibly hidden) in the basic laws for thermomechanics are called controllable variables. The other independent variables are called internal variables. An internal variable is shown always to be a state variable. This work shows that if the specific dissipation function is a homogeneous function of degree one in the fluxes, a description for a time-independent process is obtained. When damage to materials is evaluated, usually a scalar-valued or tensorial variable called damage is introduced in the set of internal variables. A problem arises when determining the relationship between physically observable weakening of the material and the value for damage. Here a more feasible approach is used. Instead of damage, the void volume fraction is inserted into the set of internal variables. This allows use of an analytical equation for description of the mechanical weakening of the material. An extension to the material model proposed by Gurson and modified by Tvergaard is derived. The derivation is based on results obtained by thermomechanics and damage mechanics. The main difference between the original Gurson-Tvergaard material model and the extended one lies in the definition of the internal variable `equivalent tensile flow stress in the matrix material` denoted by {sigma}{sup M}. Using classical plasticity theory, Tvergaard elegantly derived an evolution equation for {sigma}{sup M}. This is not necessary in the present model, since damage mechanics gives an analytical equation between the stress tensor {sigma} and {sigma}M. Investigation of the Clausius-Duhem inequality shows that in compression

  10. Thermomechanics of solid materials with application to the Gurson-Tvergaard material model

    International Nuclear Information System (INIS)

    Santaoja, K.

    1997-01-01

    The elastic-plastic material model for porous material proposed by Gurson and Tvergaard is evaluated. First a general description is given of constitutive equations for solid materials by thermomechanics with internal variables. The role and definition of internal variables are briefly discussed and the following definition is given: The independent variables present (possibly hidden) in the basic laws for thermomechanics are called controllable variables. The other independent variables are called internal variables. An internal variable is shown always to be a state variable. This work shows that if the specific dissipation function is a homogeneous function of degree one in the fluxes, a description for a time-independent process is obtained. When damage to materials is evaluated, usually a scalar-valued or tensorial variable called damage is introduced in the set of internal variables. A problem arises when determining the relationship between physically observable weakening of the material and the value for damage. Here a more feasible approach is used. Instead of damage, the void volume fraction is inserted into the set of internal variables. This allows use of an analytical equation for description of the mechanical weakening of the material. An extension to the material model proposed by Gurson and modified by Tvergaard is derived. The derivation is based on results obtained by thermomechanics and damage mechanics. The main difference between the original Gurson-Tvergaard material model and the extended one lies in the definition of the internal variable 'equivalent tensile flow stress in the matrix material' denoted by σ M . Using classical plasticity theory, Tvergaard elegantly derived an evolution equation for σ M . This is not necessary in the present model, since damage mechanics gives an analytical equation between the stress tensor σ and σM. Investigation of the Clausius-Duhem inequality shows that in compression, states occur which are not

  11. Computational method and system for modeling, analyzing, and optimizing DNA amplification and synthesis

    Science.gov (United States)

    Vandersall, Jennifer A.; Gardner, Shea N.; Clague, David S.

    2010-05-04

    A computational method and computer-based system of modeling DNA synthesis for the design and interpretation of PCR amplification, parallel DNA synthesis, and microarray chip analysis. The method and system include modules that address the bioinformatics, kinetics, and thermodynamics of DNA amplification and synthesis. Specifically, the steps of DNA selection, as well as the kinetics and thermodynamics of DNA hybridization and extensions, are addressed, which enable the optimization of the processing and the prediction of the products as a function of DNA sequence, mixing protocol, time, temperature and concentration of species.

  12. Material appearance modeling a data-coherent approach

    CERN Document Server

    Dong, Yue; Guo, Baining

    2013-01-01

    A principal aim of computer graphics is to generate images that look as real as photographs. Realistic computer graphics imagery has however proven to be quite challenging to produce, since the appearance of materials arises from complicated physical processes that are difficult to analytically model and simulate, and image-based modeling of real material samples is often impractical due to the high-dimensional space of appearance data that needs to be acquired.This book presents a general framework based on the inherent coherency in the appearance data of materials to make image-based appeara

  13. Thermo-hydro-mechanical modelling of buffer, synthesis report

    International Nuclear Information System (INIS)

    Toprak, E.; Mokni, N.; Olivella, S.; Pintado, X.

    2013-08-01

    This study addresses analyses of coupled thermo-hydro-mechanical (THM) processes in a scheme considered for the spent nuclear fuel repository in Olkiluoto (Finland). The finite element code CODE B RIGHT is used to perform modelling calculations. The objective of the THM modelling was to study some fundamental design parameters. The time required to reach full saturation, the maximum temperature reached in the canister, the deformations in the buffer-backfill interface, the stress-deformation balance between the buffer and the backfill, the swelling pressure developed and the homogenization process development are critical variables. Because of the complexity of the THM processes developed, only a single deposition hole has been modelled with realistic boundary conditions which take into account the entire repository. A thermal calculation has been performed to adopt appropriate boundary conditions for a reduced domain. The modelling has been done under axisymmetric conditions. As a material model for the buffer bentonite and backfill soil, the Barcelona Basic Model (BBM) has been used. Simulation of laboratory tests conducted at B and Tech under supervision of Posiva has been carried out in order to determine the fundamental mechanical parameters for modelling the behaviour of MX-80 bentonite using the BBM model. The modelling process of the buffer-backfill interface is an essential part of tunnel backfill design. The calculations will aim to determine deformations in this intersection, the behaviour of which is important for the buffer swelling. The homogenization process is a key issue as well. Porosity evolution during the saturation process is evaluated in order to check if the final saturated density accomplishes the homogenization requirements. This report also describes the effect of the existence of an air-filled gap located between the canister and the bentonite block rings in thermo-hydro-mechanical behaviour of the future spent nuclear fuel repository in

  14. Thermo-hydro-mechanical modelling of buffer, synthesis report

    Energy Technology Data Exchange (ETDEWEB)

    Toprak, E.; Mokni, N.; Olivella, S. [Universitat Politecnica de Catalunya, Barcelona (Spain); Pintado, X. [B and Tech Oy, Helsinki (Finland)

    2013-08-15

    This study addresses analyses of coupled thermo-hydro-mechanical (THM) processes in a scheme considered for the spent nuclear fuel repository in Olkiluoto (Finland). The finite element code CODE{sub B}RIGHT is used to perform modelling calculations. The objective of the THM modelling was to study some fundamental design parameters. The time required to reach full saturation, the maximum temperature reached in the canister, the deformations in the buffer-backfill interface, the stress-deformation balance between the buffer and the backfill, the swelling pressure developed and the homogenization process development are critical variables. Because of the complexity of the THM processes developed, only a single deposition hole has been modelled with realistic boundary conditions which take into account the entire repository. A thermal calculation has been performed to adopt appropriate boundary conditions for a reduced domain. The modelling has been done under axisymmetric conditions. As a material model for the buffer bentonite and backfill soil, the Barcelona Basic Model (BBM) has been used. Simulation of laboratory tests conducted at B and Tech under supervision of Posiva has been carried out in order to determine the fundamental mechanical parameters for modelling the behaviour of MX-80 bentonite using the BBM model. The modelling process of the buffer-backfill interface is an essential part of tunnel backfill design. The calculations will aim to determine deformations in this intersection, the behaviour of which is important for the buffer swelling. The homogenization process is a key issue as well. Porosity evolution during the saturation process is evaluated in order to check if the final saturated density accomplishes the homogenization requirements. This report also describes the effect of the existence of an air-filled gap located between the canister and the bentonite block rings in thermo-hydro-mechanical behaviour of the future spent nuclear fuel

  15. A hydrodynamic model for granular material flows including segregation effects

    Science.gov (United States)

    Gilberg, Dominik; Klar, Axel; Steiner, Konrad

    2017-06-01

    The simulation of granular flows including segregation effects in large industrial processes using particle methods is accurate, but very time-consuming. To overcome the long computation times a macroscopic model is a natural choice. Therefore, we couple a mixture theory based segregation model to a hydrodynamic model of Navier-Stokes-type, describing the flow behavior of the granular material. The granular flow model is a hybrid model derived from kinetic theory and a soil mechanical approach to cover the regime of fast dilute flow, as well as slow dense flow, where the density of the granular material is close to the maximum packing density. Originally, the segregation model has been formulated by Thornton and Gray for idealized avalanches. It is modified and adapted to be in the preferred form for the coupling. In the final coupled model the segregation process depends on the local state of the granular system. On the other hand, the granular system changes as differently mixed regions of the granular material differ i.e. in the packing density. For the modeling process the focus lies on dry granular material flows of two particle types differing only in size but can be easily extended to arbitrary granular mixtures of different particle size and density. To solve the coupled system a finite volume approach is used. To test the model the rotational mixing of small and large particles in a tumbler is simulated.

  16. External exposure model for various geometries of contaminated materials

    International Nuclear Information System (INIS)

    LePoire, D.; Kamboj, S.; Yu, C.

    1996-01-01

    A computational model for external exposure was developed for the U.S. Department of Energy's residual radioactive material guideline computer code (RESRAD) on the basis of dose coefficients from Federal Guidance Report No. 12 and the point-kernel method. This model includes the effects of different materials and exposure distances, as well as source geometry (cover thickness, source depth, area, and shape). A material factor is calculated on the basis of the point-kernel method using material-specific photon cross-section data and buildup factors. This present model was incorporated into RESRAD-RECYCLE (a RESRAD family code used for computing radiological impacts of metal recycling) and is being incorporated into RESRAD-BUILD (a DOE recommended code for computing impacts of building decontamination). The model was compared with calculations performed with the Monte Carlo N-Particle Code (MCNP) and the Microshield code for three different source geometries, three different radionuclides ( 234 U, 238 U, and 60 Co, representing low, medium, and high energy, respectively), and five different source materials (iron, copper, aluminum, water, and soil). The comparison shows that results of this model are in very good agreement with MCNP calculations (within 5% for 60 Co and within 30% for 238 U and 234 U for all materials and source geometries). Significant differences (greater than 100%) were observed with Microshield for thin 234 U sources

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

    Science.gov (United States)

    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.

  18. Data-driven modelling of protein synthesis : A sequence perspective

    NARCIS (Netherlands)

    Gritsenko, A.

    2017-01-01

    Recent advances in DNA sequencing, synthesis and genetic engineering have enabled the introduction of choice DNA sequences into living cells. This is an exciting prospect for the field of industrial biotechnology, which aims at using microorganisms to produce foods, beverages, pharmaceuticals and

  19. A Synthesis of Equilibrium and Historical Models of Landform Development.

    Science.gov (United States)

    Renwick, William H.

    1985-01-01

    The synthesis of two approaches that can be used in teaching geomorphology is described. The equilibrium approach explains landforms and landform change in terms of equilibrium between landforms and controlling processes. The historical approach draws on climatic geomorphology to describe the effects of Quaternary climatic and tectonic events on…

  20. Synthesis and photooxidation of furylthymines; chemiexcitation model studies

    NARCIS (Netherlands)

    Dannenberg, W.; Feringa, Bernard

    1984-01-01

    A method for the synthesis of 1-(5-methyl-2-furoyl)thymine (7) and 1-(5-methyl-2-furyl)thymine (8) is described. Trimethylsilyliodide catalysed addition of 5-methyl-2,4-bis(trimethylsilyloxy)pyrimidine (9) to 2-methyl-2,5-dihydro-2,5-dimethoxyfuran yielded the new thymine derivative 13.

  1. Modelling of flame temperature of solution combustion synthesis of ...

    Indian Academy of Sciences (India)

    Administrator

    The basis of combustion synthesis technique comes from the ... of oxidizer to fuel is calculated using the total oxidizing ..... +. −. ∑. (4) where S/Nm is the mean S/N ratio of all the experimental ..... Minitab Inc., User manual of MINITAB. TM.

  2. Synthesis of Semiconductor Nanocrystals, Focusing on Nontoxic and Earth-Abundant Materials

    NARCIS (Netherlands)

    Reiss, Peter; Carrière, Marie; Lincheneau, Christophe; Vaure, Louis; Tamang, Sudarsan

    2016-01-01

    We review the synthesis of semiconductor nanocrystals/colloidal quantum dots in organic solvents with special emphasis on earth-abundant and toxic heavy metal free compounds. Following the Introduction, section 2 defines the terms related to the toxicity of nanocrystals and gives a comprehensive

  3. Continuous-Flow Synthesis and Materials Interface Engineering of Lead Sulfide Quantum Dots for Photovoltaic Applications

    KAUST Repository

    El-Ballouli, Ala’ a O.

    2016-01-01

    -effective production on a scale are still missing from literature. Particularly, previous reports of record-performance QD-PVs have been based on small-scale, manual, batch syntheses. One way to achieve a controlled large-scale synthesis is by reducing the reaction

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

    Science.gov (United States)

    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.

  5. Compact Layers of Hybrid Halide Perovskites Fabricated via the Aerosol Deposition Process—Uncoupling Material Synthesis and Layer Formation

    Directory of Open Access Journals (Sweden)

    Fabian Panzer

    2016-04-01

    Full Text Available We present the successful fabrication of CH3NH3PbI3 perovskite layers by the aerosol deposition method (ADM. The layers show high structural purity and compactness, thus making them suitable for application in perovskite-based optoelectronic devices. By using the aerosol deposition method we are able to decouple material synthesis from layer processing. Our results therefore allow for enhanced and easy control over the fabrication of perovskite-based devices, further paving the way for their commercialization.

  6. Learning to Apply Models of Materials While Explaining Their Properties

    Science.gov (United States)

    Karpin, Tiia; Juuti, Kalle; Lavonen, Jari

    2014-01-01

    Background: Applying structural models is important to chemistry education at the upper secondary level, but it is considered one of the most difficult topics to learn. Purpose: This study analyses to what extent in designed lessons students learned to apply structural models in explaining the properties and behaviours of various materials.…

  7. Physical and Model Uncertainty for Fatigue Design of Composite Material

    DEFF Research Database (Denmark)

    Toft, Henrik Stensgaard; Sørensen, John Dalsgaard

    The main aim of the present report is to establish stochastic models for the uncertainties related to fatigue design of composite materials. The uncertainties considered are the physical uncertainty related to the static and fatigue strength and the model uncertainty related to Miners rule...

  8. Modeling and analysis for surface roughness and material removal ...

    African Journals Online (AJOL)

    The cutting parameters considered were tool nose radius, tool rake angle, feed rate, cutting speed, depth of cut and cutting environment (dry, wet and cooled) on the surface roughness and material removal ... A second order mathematical model in terms of cutting parameters is also developed using regression modeling.

  9. Finite element modelling of fibre-reinforced brittle materials

    NARCIS (Netherlands)

    Kullaa, J.

    1997-01-01

    The tensile constitutive behaviour of fibre-reinforced brittle materials can be extended to two or three dimensions by using the finite element method with crack models. The three approaches in this study include the smeared and discrete crack concepts and a multi-surface plasticity model. The

  10. Modeling short-pulse laser excitation of dielectric materials

    DEFF Research Database (Denmark)

    Wædegaard, Kristian Juncher; Sandkamm, Ditte Både; Haahr-Lillevang, Lasse

    2014-01-01

    A theoretical description of ultrashort-pulse laser excitation of dielectric materials based on strong-field excitation in the Keldysh picture combined with a multiple-rateequation model for the electronic excitation including collisional processes is presented. The model includes light attenuation...

  11. Elastic properties of synthetic materials for soft tissue modeling

    International Nuclear Information System (INIS)

    Mansy, H A; Grahe, J R; Sandler, R H

    2008-01-01

    Mechanical models of soft tissue are useful for studying vibro-acoustic phenomena. They may be used for validating mathematical models and for testing new equipment and techniques. The objective of this study was to measure density and visco-elastic properties of synthetic materials that can be used to build such models. Samples of nine different materials were tested under dynamic (0.5 Hz) compressive loading conditions. The modulus of elasticity of the materials was varied, whenever possible, by adding a softener during manufacturing. The modulus was measured over a nine month period to quantify the effect of ageing and softener loss on material properties. Results showed that a wide range of the compression elasticity modulus (10 to 1400 kPa) and phase (3.5 0 -16.7 0 ) between stress and strain were possible. Some materials tended to exude softener over time, resulting in a weight loss and elastic properties change. While the weight loss under normal conditions was minimal in all materials (<3% over nine months), loss under accelerated weight-loss conditions can reach 59%. In the latter case an elasticity modulus increase of up to 500% was measured. Key advantages and limitations of candidate materials were identified and discussed

  12. Multiscale modeling of complex materials phenomenological, theoretical and computational aspects

    CERN Document Server

    Trovalusci, Patrizia

    2014-01-01

    The papers in this volume deal with materials science, theoretical mechanics and experimental and computational techniques at multiple scales, providing a sound base and a framework for many applications which are hitherto treated in a phenomenological sense. The basic principles are formulated of multiscale modeling strategies towards modern complex multiphase materials subjected to various types of mechanical, thermal loadings and environmental effects. The focus is on problems where mechanics is highly coupled with other concurrent physical phenomena. Attention is also focused on the historical origins of multiscale modeling and foundations of continuum mechanics currently adopted to model non-classical continua with substructure, for which internal length scales play a crucial role.

  13. Model of bidirectional reflectance distribution function for metallic materials

    International Nuclear Information System (INIS)

    Wang Kai; Zhu Jing-Ping; Liu Hong; Hou Xun

    2016-01-01

    Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials. (paper)

  14. Model of bidirectional reflectance distribution function for metallic materials

    Science.gov (United States)

    Wang, Kai; Zhu, Jing-Ping; Liu, Hong; Hou, Xun

    2016-09-01

    Based on the three-component assumption that the reflection is divided into specular reflection, directional diffuse reflection, and ideal diffuse reflection, a bidirectional reflectance distribution function (BRDF) model of metallic materials is presented. Compared with the two-component assumption that the reflection is composed of specular reflection and diffuse reflection, the three-component assumption divides the diffuse reflection into directional diffuse and ideal diffuse reflection. This model effectively resolves the problem that constant diffuse reflection leads to considerable error for metallic materials. Simulation and measurement results validate that this three-component BRDF model can improve the modeling accuracy significantly and describe the reflection properties in the hemisphere space precisely for the metallic materials.

  15. Micro-Scale Experiments and Models for Composite Materials with Materials Research

    DEFF Research Database (Denmark)

    Zike, Sanita

    Numerical models are frequently implemented to study micro-mechanical processes in polymer/fibre composites. To ensure that these models are accurate, the length scale dependent properties of the fibre and polymer matrix have to be taken into account. Most often this is not the case, and material...... properties acquired at macro-scale are used for micro-mechanical models. This is because material properties at the macro-scale are much more available and the test procedures to obtain them are well defined. The aim of this research was to find methods to extract the micro-mechanical properties of the epoxy...... resin used in polymer/fibre composites for wind turbine blades combining experimental, numerical, and analytical approaches. Experimentally, in order to mimic the stress state created by a void in a bulk material, test samples with finite root radii were made and subjected to a double cantilever beam...

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

    Science.gov (United States)

    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.

  17. Strain Rate Dependant Material Model for Orthotropic Metals

    International Nuclear Information System (INIS)

    Vignjevic, Rade

    2016-01-01

    In manufacturing processes anisotropic metals are often exposed to the loading with high strain rates in the range from 10"2 s"-"1 to 10"6 s"-"1 (e.g. stamping, cold spraying and explosive forming). These types of loading often involve generation and propagation of shock waves within the material. The material behaviour under such a complex loading needs to be accurately modelled, in order to optimise the manufacturing process and achieve appropriate properties of the manufactured component. The presented research is related to development and validation of a thermodynamically consistent physically based constitutive model for metals under high rate loading. The model is capable of modelling damage, failure and formation and propagation of shock waves in anisotropic metals. The model has two main parts: the strength part which defines the material response to shear deformation and an equation of state (EOS) which defines the material response to isotropic volumetric deformation [1]. The constitutive model was implemented into the transient nonlinear finite element code DYNA3D [2] and our in house SPH code. Limited model validation was performed by simulating a number of high velocity material characterisation and validation impact tests. The new damage model was developed in the framework of configurational continuum mechanics and irreversible thermodynamics with internal state variables. The use of the multiplicative decomposition of deformation gradient makes the model applicable to arbitrary plastic and damage deformations. To account for the physical mechanisms of failure, the concept of thermally activated damage initially proposed by Tuller and Bucher [3], Klepaczko [4] was adopted as the basis for the new damage evolution model. This makes the proposed damage/failure model compatible with the Mechanical Threshold Strength (MTS) model Follansbee and Kocks [5], 1988; Chen and Gray [6] which was used to control evolution of flow stress during plastic

  18. A structure for models of hazardous materials with complex behavior

    International Nuclear Information System (INIS)

    Rodean, H.C.

    1991-01-01

    Most atmospheric dispersion models used to assess the environmental consequences of accidental releases of hazardous chemicals do not have the capability to simulate the pertinent chemical and physical processes associated with the release of the material and its mixing with the atmosphere. The purpose of this paper is to present a materials sub-model with the flexibility to simulate the chemical and physical behaviour of a variety of materials released into the atmosphere. The model, which is based on thermodynamic equilibrium, incorporates the ideal gas law, temperature-dependent vapor pressure equations, temperature-dependent dissociation reactions, and reactions with atmospheric water vapor. The model equations, written in terms of pressure ratios and dimensionless parameters, are used to construct equilibrium diagrams with temperature and the mass fraction of the material in the mixture as coordinates. The model's versatility is demonstrated by its application to the release of UF 6 and N 2 O 4 , two materials with very different physical and chemical properties. (author)

  19. Laser cutting of laminated sheet material: a modeling exercise

    Science.gov (United States)

    de Graaf, Roelof F.; Meijer, Johan

    1997-08-01

    Laser cutting has been investigated for a number of aluminum-synthetic laminates, newly developed materials for the aeronautic and automotive industry. The materials consist of alternating aluminum and synthetic layers. It is shown that these materials can be cut at rates comparable to those of homogeneous aluminum alloys. The cuts show little dross attachment. Also some damage on the synthetic layers has to be accepted. These results initiated a modeling exercise, which resulted in a numerical simulation code. The applied cutting model is based on describing the material in several horizontal layers, each with its own specific thermophysical and optical properties. The separate layers are coupled by known mass, energy and force balanced equations.

  20. Diffusion in energy materials: Governing dynamics from atomistic modelling

    Science.gov (United States)

    Parfitt, D.; Kordatos, A.; Filippatos, P. P.; Chroneos, A.

    2017-09-01

    Understanding diffusion in energy materials is critical to optimising the performance of solid oxide fuel cells (SOFCs) and batteries both of which are of great technological interest as they offer high efficiency for cleaner energy conversion and storage. In the present review, we highlight the insights offered by atomistic modelling of the ionic diffusion mechanisms in SOFCs and batteries and how the growing predictive capability of high-throughput modelling, together with our new ability to control compositions and microstructures, will produce advanced materials that are designed rather than chosen for a given application. The first part of the review focuses on the oxygen diffusion mechanisms in cathode and electrolyte materials for SOFCs and in particular, doped ceria and perovskite-related phases with anisotropic structures. The second part focuses on disordered oxides and two-dimensional materials as these are very promising systems for battery applications.

  1. Review of probabilistic models of the strength of composite materials

    International Nuclear Information System (INIS)

    Sutherland, L.S.; Guedes Soares, C.

    1997-01-01

    The available literature concerning probabilistic models describing the strength of composite materials has been reviewed to highlight the important aspects of this behaviour which will be of interest to the modelling and analysis of a complex system. The success with which these theories have been used to predict experimental results has been discussed. Since the brittle reinforcement phase largely controls the strength of composites, the probabilistic theories used to describe the strength of brittle materials, fibres and bundles of fibres have been detailed. The use of these theories to predict the strength of composite materials has been considered, along with further developments incorporating the damage accumulation observed in the failure of such materials. Probabilistic theories of the strength of short-fibre composites have been outlined. Emphasis has been placed throughout on straightforward engineering explanations of these theories and how they may be used, rather than providing comprehensive statistical descriptions

  2. Sound Synthesis of the Harpsichord Using a Computationally Efficient Physical Model

    OpenAIRE

    Vesa Välimäki; Henri Penttinen; Mikael Laurson; Jonte Knif; Cumhur Erkut

    2004-01-01

    A sound synthesis algorithm for the harpsichord has been developed by applying the principles of digital waveguide modeling. A modification to the loss filter of the string model is introduced that allows more flexible control of decay rates of partials than is possible with a one-pole digital filter, which is a usual choice for the loss filter. A version of the commuted waveguide synthesis approach is used, where each tone is generated with a parallel combination of the string model and a s...

  3. Synthesis and testing of a conducting polymeric composite material for lightning strike protection applications

    Science.gov (United States)

    Katunin, A.; Krukiewicz, K.; Turczyn, R.; Sul, P.; Łasica, A.; Catalanotti, G.; Bilewicz, M.

    2017-02-01

    Lightning strike protection is one of the important issues in the modern maintenance problems of aircraft. This is due to a fact that the most of exterior elements of modern aircraft is manufactured from polymeric composites which are characterized by isolating electrical properties, and thus cannot carry the giant electrical charge when the lightning strikes. This causes serious damage of an aircraft structure and necessity of repairs and tests before returning a vehicle to operation. In order to overcome this problem, usually metallic meshes are immersed in the polymeric elements. This approach is quite effective, but increases a mass of an aircraft and significantly complicates the manufacturing process. The approach proposed by the authors is based on a mixture of conducting and dielectric polymers. Numerous modeling studies which are based on percolation clustering using kinetic Monte Carlo methods, finite element modeling of electrical and mechanical properties, and preliminary experimental studies, allow achieving an optimal content of conducting particles in a dielectric matrix in order to achieve possibly the best electrical conductivity and mechanical properties, simultaneously. After manufacturing the samples with optimal content of a conducting polymer, mechanical and electrical characterization as well as high-voltage testing was performed. The application of such a material simplifies manufacturing process and ensures unique properties of aircraft structures, which allows for minimizing damage after lightning strike, as well as provide electrical bounding and grounding, interference shielding, etc. The proposed solution can minimize costs of repair, testing and certification of aircraft structures damaged by lightning strikes.

  4. Modeling of Impact Properties of Auxetic Materials Phase 2

    Science.gov (United States)

    2014-03-01

    over the more conventional engineering materials, such as higher indentation resistance, higher fracture toughness and greater resistance to impact...entrant materials were fixed at L=H=1.0 mm from which the rib lengths and thickness for each test case could be calculated using Equations (5) and (6...specimen. In all finite element models, the horizontal (2h) and diagonal (l) ribs shown in Figure 2 were idealized by ten and five shell elements

  5. On the application of cohesive crack modeling in cementitious materials

    DEFF Research Database (Denmark)

    Stang, Henrik; Olesen, John Forbes; Poulsen, Peter Noe

    2007-01-01

    typically for multi scale problems such as crack propagation in fiber reinforced composites. Mortar and concrete, however, are multi-scale materials and the question naturally arises, if bridged crack models in fact are more suitable for concrete and mortar as well? In trying to answer this question a model......Cohesive crack models-in particular the Fictitious Crack Model - are applied routinely in the analysis of crack propagation in concrete and mortar. Bridged crack models-where cohesive stresses are assumed to exist together with a stress singularity at the crack tip-on the other hand, are used...

  6. On the chemical synthesis route to bulk-scale skutterudite materials

    DEFF Research Database (Denmark)

    Tafti, Mohsen Y.; Saleemi, Mohsin; Han, Li

    2016-01-01

    In this article an alternative high yield route for the synthesis of CoSb3-based unfilled skutterudites is presented. Using low-melting temperature salts of the constituents, melting and mixing them homogeneously in a hydrophobic liquid with postprocessing of the powders we achieve a more intimat......, compaction of the powders with SPS technique provided a safe route to maintaining the nanopowder size and achieving low thermal conductivity (3 W/mK). The proposed method can easily be scaled up and adopted by the industry.......In this article an alternative high yield route for the synthesis of CoSb3-based unfilled skutterudites is presented. Using low-melting temperature salts of the constituents, melting and mixing them homogeneously in a hydrophobic liquid with postprocessing of the powders we achieve a more...

  7. Combustion synthesis of TiB2-based cermets: modeling and experimental results

    International Nuclear Information System (INIS)

    Martinez Pacheco, M.; Bouma, R.H.B.; Katgerman, L.

    2008-01-01

    TiB 2 -based cermets are prepared by combustion synthesis followed by a pressing stage in a granulate medium. Products obtained by combustion synthesis are characterized by a large remaining porosity (typically 50%). To produce dense cermets, a subsequent densification step is performed after the combustion process and when the reacted material is still hot. To design the process, numerical simulations are carried out and compared to experimental results. In addition, physical and electrical properties of the products related to electrical contact applications are evaluated. (orig.)

  8. Modeling plasma/material interactions during a tokamak disruption

    International Nuclear Information System (INIS)

    Hassanein, A.; Konkashbaev, I.

    1994-10-01

    Disruptions in tokamak reactors are still of serious concern and present a potential obstacle for successful operation and reliable design. Erosion of plasma-facing materials due to thermal energy dump during a disruption can severely limit the lifetime of these components, therefore diminishing the economic feasibility of the reactor. A comprehensive disruption erosion model which takes into account the interplay of major physical processes during plasma-material interaction has been developed. The initial burst of energy delivered to facing-material surfaces from direct impact of plasma particles causes sudden ablation of these materials. As a result, a vapor cloud is formed in front of the incident plasma particles. Shortly thereafter, the plasma particles are stopped in the vapor cloud, heating and ionizing it. The energy transmitted to the material surfaces is then dominated by photon radiation. It is the dynamics and the evolution of this vapor cloud that finally determines the net erosion rate and, consequently, the component lifetime. The model integrates with sufficient detail and in a self-consistent way, material thermal evolution response, plasma-vapor interaction physics, vapor hydrodynamics, and radiation transport in order to realistically simulate the effects of a plasma disruption on plasma-facing components. Candidate materials such as beryllium and carbon have been analyzed. The dependence of the net erosion rate on disruption physics and various parameters was analyzed and is discussed

  9. Overview of thermal conductivity models of anisotropic thermal insulation materials

    Science.gov (United States)

    Skurikhin, A. V.; Kostanovsky, A. V.

    2017-11-01

    Currently, the most of existing materials and substances under elaboration are anisotropic. It makes certain difficulties in the study of heat transfer process. Thermal conductivity of the materials can be characterized by tensor of the second order. Also, the parallelism between the temperature gradient vector and the density of heat flow vector is violated in anisotropic thermal insulation materials (TIM). One of the most famous TIM is a family of integrated thermal insulation refractory material («ITIRM»). The main component ensuring its properties is the «inflated» vermiculite. Natural mineral vermiculite is ground into powder state, fired by gas burner for dehydration, and its precipitate is then compressed. The key feature of thus treated batch of vermiculite is a package structure. The properties of the material lead to a slow heating of manufactured products due to low absorption and high radiation reflection. The maximum of reflection function is referred to infrared spectral region. A review of current models of heat propagation in anisotropic thermal insulation materials is carried out, as well as analysis of their thermal and optical properties. A theoretical model, which allows to determine the heat conductivity «ITIRM», can be useful in the study of thermal characteristics such as specific heat capacity, temperature conductivity, and others. Materials as «ITIRM» can be used in the metallurgy industry, thermal energy and nuclear power-engineering.

  10. A model of engineering materials inspired by biological tissues

    Directory of Open Access Journals (Sweden)

    Holeček M.

    2009-12-01

    Full Text Available The perfect ability of living tissues to control and adapt their mechanical properties to varying external conditions may be an inspiration for designing engineering materials. An interesting example is the smooth muscle tissue since this "material" is able to change its global mechanical properties considerably by a subtle mechanism within individual muscle cells. Multi-scale continuum models may be useful in designing essentially simpler engineering materials having similar properties. As an illustration we present the model of an incompressible material whose microscopic structure is formed by flexible, soft but incompressible balls connected mutually by linear springs. This simple model, however, shows a nontrivial nonlinear behavior caused by the incompressibility of balls and is very sensitive on some microscopic parameters. It may elucidate the way by which "small" changes in biopolymer networks within individual muscular cells may control the stiffness of the biological tissue, which outlines a way of designing similar engineering materials. The 'balls and springs' material presents also prestress-induced stiffening and allows elucidating a contribution of extracellular fluids into the tissue’s viscous properties.

  11. Multiscale modelling for better hygrothermal prediction of porous building materials

    Directory of Open Access Journals (Sweden)

    Belarbi Rafik

    2018-01-01

    Full Text Available The aim of this work is to understand the influence of the microstructuralgeometric parameters of porous building materials on the mechanisms of coupled heat, air and moisture transfers, in order to predict behavior of the building to control and improve it in its durability. For this a multi-scale approach is implemented. It consists of mastering the dominant physical phenomena and their interactions on the microscopic scale. Followed by a dual-scale modelling, microscopic-macroscopic, of coupled heat, air and moisture transfers that takes into account the intrinsic properties and microstructural topology of the material using X-ray tomography combined with the correlation of 3D images were undertaken. In fact, the hygromorphicbehavior under hydric solicitations was considered. In this context, a model of coupled heat, air and moisture transfer in porous building materials was developed using the periodic homogenization technique. These informations were subsequently implemented in a dynamic computation simulation that model the hygrothermalbehaviourof material at the scale of the envelopes and indoor air quality of building. Results reveals that is essential to consider the local behaviors of materials, but also to be able to measure and quantify the evolution of its properties on a macroscopic scale from the youngest age of the material. In addition, comparisons between experimental and numerical temperature and relative humidity profilesin multilayers wall and in building envelopes were undertaken. Good agreements were observed.

  12. Graphene-Oxide-Assisted Synthesis of GaN Nanosheets as a New Anode Material for Lithium-Ion Battery.

    Science.gov (United States)

    Sun, Changlong; Yang, Mingzhi; Wang, Tailin; Shao, Yongliang; Wu, Yongzhong; Hao, Xiaopeng

    2017-08-16

    As the most-studied III-nitride, theoretical researches have predicted the presence of gallium nitride (GaN) nanosheets (NSs). Herein, a facile synthesis approach is reported to prepare GaN NSs using graphene oxide (GO) as sacrificial template. As a new anode material of Li-ion battery (LIBs), GaN NSs anodes deliver the reversible discharge capacity above 600 mA h g -1 at 1.0 A g -1 after 1000 cycles, and excellent rate performance at current rates from 0.1 to 10 A g -1 . These results not only extend the family of 2D materials but also facilitate their use in energy storage and other applications.

  13. Facile Synthesis and High performance of a New Carbazole-Based Hole Transporting Material for Hybrid Perovskite Solar Cells

    KAUST Repository

    Wang, Hong

    2015-06-26

    Perovskite solar cells are very promising for practical applications owing to their rapidly rising power conversion efficiency and low cost of solution-based processing. 2,2’,7,7’-tetrakis-(N,N-di-p-methoxyphenylamine) 9,9’-spirobifluorene (Spiro-OMeTAD) is most widely used as hole transporting material (HTM) in perovskite solar cells. However, the tedious synthesis and high cost of Spiro-OMeTAD inhibit its commercial-scale application in the photovoltaic industry. In this article, we report a carbazole-based compound (R01) as a new HTM in efficient perovskite solar cells. R01 is synthesized via a facile route consisting of only two steps from inexpensive commercially available materials. Furthermore, R01 exhibits higher hole mobility and conductivity than the state-of-the-art Spiro-OMeTAD. Perovskite solar cells fabricated with R01 produce a power conversion efficiency of 12.03%, comparable to that obtained in devices using Spiro-OMeTAD in this study. Our findings underscore R01 as a highly promising HTM with high performance, and its facile synthesis and low cost may facilitate the large-scale applications of perovskite solar cells.

  14. Mesoporous silica materials modified with alumina polycations as catalysts for the synthesis of dimethyl ether from methanol

    Energy Technology Data Exchange (ETDEWEB)

    Macina, Daniel; Piwowarska, Zofia; Tarach, Karolina; Góra-Marek, Kinga [Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30-060 Kraków (Poland); Ryczkowski, Janusz [Maria Curie Skłodowska University, Faculty of Chemistry, Maria Curie-Skłodowska 2, 20-031 Lublin (Poland); Chmielarz, Lucjan, E-mail: chmielar@chemia.uj.edu.pl [Jagiellonian University, Faculty of Chemistry, Ingardena 3, 30-060 Kraków (Poland)

    2016-02-15

    Highlights: • Deposition of alumina ologoctaions on mesoporous silicas modified with surface −SO{sub 3}H groups. • Alumina aggregates generated acid properties in the silica supports. • Alumina modified SBA-15 and MCF were active and selective catalysts in DME synthesis. - Abstract: Mesoporous silica materials (SBA-15 and MCF) were used as catalytic supports for the deposition of aggregated alumina species using the method consisting of the following steps: (i) anchoring 3-(mercaptopropyl)trimethoxysilane (MPTMS) on the silica surface followed by (ii) oxidation of −SH to−SO{sub 3}H groups and then (iii) deposition of aluminum Keggin oligocations by ion-exchange method and (iv) calcination. The obtained samples were tested as catalysts for synthesis of dimethyl ether from methanol. The modified silicas were characterized with respect to the ordering of their porous structure (XRD), textural properties (BET), chemical composition (EDS, CHNS), structure ({sup 27}Al NMR, FTIR) and location of alumina species (EDX-TEM), surface acidity (NH{sub 3}-TPD, Py-FTIR) and thermal stability (TGA). The obtained materials were found to be active and selective catalysts for methanol dehydration to dimethyl ether (DME) in the MTD process (methanol-to-dimethyl ether).

  15. Facile Synthesis and High performance of a New Carbazole-Based Hole Transporting Material for Hybrid Perovskite Solar Cells

    KAUST Repository

    Wang, Hong; Sheikh, Arif D.; Feng, Quanyou; Li, Feng; Chen, Yin; Yu, Weili; Alarousu, Erkki; Ma, Chun; Haque, Mohammed; Shi, Dong; Wang, Zhong-Sheng; Mohammed, Omar F.; Bakr, Osman; Wu, Tao

    2015-01-01

    Perovskite solar cells are very promising for practical applications owing to their rapidly rising power conversion efficiency and low cost of solution-based processing. 2,2’,7,7’-tetrakis-(N,N-di-p-methoxyphenylamine) 9,9’-spirobifluorene (Spiro-OMeTAD) is most widely used as hole transporting material (HTM) in perovskite solar cells. However, the tedious synthesis and high cost of Spiro-OMeTAD inhibit its commercial-scale application in the photovoltaic industry. In this article, we report a carbazole-based compound (R01) as a new HTM in efficient perovskite solar cells. R01 is synthesized via a facile route consisting of only two steps from inexpensive commercially available materials. Furthermore, R01 exhibits higher hole mobility and conductivity than the state-of-the-art Spiro-OMeTAD. Perovskite solar cells fabricated with R01 produce a power conversion efficiency of 12.03%, comparable to that obtained in devices using Spiro-OMeTAD in this study. Our findings underscore R01 as a highly promising HTM with high performance, and its facile synthesis and low cost may facilitate the large-scale applications of perovskite solar cells.

  16. Scaling of Core Material in Rubble Mound Breakwater Model Tests

    DEFF Research Database (Denmark)

    Burcharth, H. F.; Liu, Z.; Troch, P.

    1999-01-01

    The permeability of the core material influences armour stability, wave run-up and wave overtopping. The main problem related to the scaling of core materials in models is that the hydraulic gradient and the pore velocity are varying in space and time. This makes it impossible to arrive at a fully...... correct scaling. The paper presents an empirical formula for the estimation of the wave induced pressure gradient in the core, based on measurements in models and a prototype. The formula, together with the Forchheimer equation can be used for the estimation of pore velocities in cores. The paper proposes...... that the diameter of the core material in models is chosen in such a way that the Froude scale law holds for a characteristic pore velocity. The characteristic pore velocity is chosen as the average velocity of a most critical area in the core with respect to porous flow. Finally the method is demonstrated...

  17. System level permeability modeling of porous hydrogen storage materials.

    Energy Technology Data Exchange (ETDEWEB)

    Kanouff, Michael P.; Dedrick, Daniel E.; Voskuilen, Tyler (Purdue University, West Lafayette, IN)

    2010-01-01

    A permeability model for hydrogen transport in a porous material is successfully applied to both laboratory-scale and vehicle-scale sodium alanate hydrogen storage systems. The use of a Knudsen number dependent relationship for permeability of the material in conjunction with a constant area fraction channeling model is shown to accurately predict hydrogen flow through the reactors. Generally applicable model parameters were obtained by numerically fitting experimental measurements from reactors of different sizes and aspect ratios. The degree of channeling was experimentally determined from the measurements and found to be 2.08% of total cross-sectional area. Use of this constant area channeling model and the Knudsen dependent Young & Todd permeability model allows for accurate prediction of the hydrogen uptake performance of full-scale sodium alanate and similar metal hydride systems.

  18. Models of Sexual and Relational Orientation: A Critical Review and Synthesis

    Science.gov (United States)

    Moe, Jeffry L.; Reicherzer, Stacee; Dupuy, Paula J.

    2011-01-01

    Many frameworks exist to explain and describe the phenomenon of same-sex sexuality as it applies to human development. This conceptual article provides a critical overview and synthesis of previous models to serve as a theoretical bridge for the suggested multiple continua model of sexual and relational orientations. Recommendations for how…

  19. Correlation length estimation in a polycrystalline material model

    International Nuclear Information System (INIS)

    Simonovski, I.; Cizelj, L.

    2005-01-01

    This paper deals with the correlation length estimated from a mesoscopic model of a polycrystalline material. The correlation length can be used in some macroscopic material models as a material parameter that describes the internal length. It can be estimated directly from the strain and stress fields calculated from a finite-element model, which explicitly accounts for the selected mesoscopic features such as the random orientation, shape and size of the grains. A crystal plasticity material model was applied in the finite-element analysis. Different correlation lengths were obtained depending on the used set of crystallographic orientations. We determined that the different sets of crystallographic orientations affect the general level of the correlation length, however, as the external load is increased the behaviour of correlation length is similar in all the analyzed cases. The correlation lengths also changed with the macroscopic load. If the load is below the yield strength the correlation lengths are constant, and are slightly higher than the average grain size. The correlation length can therefore be considered as an indicator of first plastic deformations in the material. Increasing the load above the yield strength creates shear bands that temporarily increase the values of the correlation lengths calculated from the strain fields. With a further load increase the correlation lengths decrease slightly but stay above the average grain size. (author)

  20. An in silico skin absorption model for fragrance materials.

    Science.gov (United States)

    Shen, Jie; Kromidas, Lambros; Schultz, Terry; Bhatia, Sneha

    2014-12-01

    Fragrance materials are widely used in cosmetics and other consumer products. The Research Institute for Fragrance Materials (RIFM) evaluates the safety of these ingredients and skin absorption is an important parameter in refining systemic exposure. Currently, RIFM's safety assessment process assumes 100% skin absorption when experimental data are lacking. This 100% absorption default is not supportable and alternate default values were proposed. This study aims to develop and validate a practical skin absorption model (SAM) specific for fragrance material. It estimates skin absorption based on the methodology proposed by Kroes et al. SAM uses three default absorption values based on the maximum flux (J(max)) - namely, 10%, 40%, and 80%. J(max) may be calculated by using QSAR models that determine octanol/water partition coefficient (K(ow)), water solubility (S) and permeability coefficient (K(p)). Each of these QSAR models was refined and a semi-quantitative mechanistic model workflow is presented. SAM was validated with a large fragrance-focused data set containing 131 materials. All resulted in predicted values fitting the three-tiered absorption scenario based on Jmax ranges. This conservative SAM may be applied when fragrance material lack skin absorption data. Copyright © 2014 Elsevier Ltd. All rights reserved.

  1. Determination of Intrinsic Material Flammability Properties from Material Tests assisted by Numerical Modelling

    OpenAIRE

    Steinhaus, Thomas

    2010-01-01

    Computational Fluid Dynamics (CFD) codes are being increasingly used in the field of fire safety engineering. They provide, amongst other things, velocity, species and heat flux distributions throughout the computational domain. The various sub-models associated with these have been developed sufficiently to reduce the errors below 10%-15%, and work continues on reducing these errors yet further. However, the uncertainties introduced by using material properties as an input for these models a...

  2. A review of thermoelectric cooling: Materials, modeling and applications

    International Nuclear Information System (INIS)

    Zhao, Dongliang; Tan, Gang

    2014-01-01

    This study reviews the recent advances of thermoelectric materials, modeling approaches, and applications. Thermoelectric cooling systems have advantages over conventional cooling devices, including compact in size, light in weight, high reliability, no mechanical moving parts, no working fluid, being powered by direct current, and easily switching between cooling and heating modes. In this study, historical development of thermoelectric cooling has been briefly introduced first. Next, the development of thermoelectric materials has been given and the achievements in past decade have been summarized. To improve thermoelectric cooling system's performance, the modeling techniques have been described for both the thermoelement modeling and thermoelectric cooler (TEC) modeling including standard simplified energy equilibrium model, one-dimensional and three-dimensional models, and numerical compact model. Finally, the thermoelectric cooling applications have been reviewed in aspects of domestic refrigeration, electronic cooling, scientific application, and automobile air conditioning and seat temperature control, with summaries for the commercially available thermoelectric modules and thermoelectric refrigerators. It is expected that this study will be beneficial to thermoelectric cooling system design, simulation, and analysis. - Highlights: •Thermoelectric cooling has great prospects with thermoelectric material's advances. •Modeling techniques for both thermoelement and TEC have been reviewed. •Principle thermoelectric cooling applications have been reviewed and summarized

  3. A whole range hygric material model: Modelling liquid and vapour transport properties in porous media

    DEFF Research Database (Denmark)

    Scheffler, Gregor Albrecht; Plagge, Rudolf

    2010-01-01

    This paper addresses the modelling of hygric material coefficients bridging the gap between measured material properties and the non-linear storage and transport coefficients in the transfer equation. The conductivity approach and a bundle of tubes model are the basis. By extending this model wit...

  4. Synthesis of Foam-Shaped Nanoporous Zeolite Material: A Simple Template-Based Method

    Science.gov (United States)

    Saini, Vipin K.; Pires, Joao

    2012-01-01

    Nanoporous zeolite foam is an interesting crystalline material with an open-cell microcellular structure, similar to polyurethane foam (PUF). The aluminosilicate structure of this material has a large surface area, extended porosity, and mechanical strength. Owing to these properties, this material is suitable for industrial applications such as…

  5. A material optimization model to approximate energy bounds for cellular materials under multiload conditions

    DEFF Research Database (Denmark)

    Guedes, J.M.; Rodrigues, H.C.; Bendsøe, Martin P.

    2003-01-01

    This paper describes a computational model, based on inverse homogenization and topology design, for approximating energy bounds for two-phase composites under multiple load cases. The approach allows for the identification of possible single-scale cellular materials that give rise to the optimal...

  6. Discrete Model for the Structure and Strength of Cementitious Materials

    Science.gov (United States)

    Balopoulos, Victor D.; Archontas, Nikolaos; Pantazopoulou, Stavroula J.

    2017-12-01

    Cementitious materials are characterized by brittle behavior in direct tension and by transverse dilatation (due to microcracking) under compression. Microcracking causes increasingly larger transverse strains and a phenomenological Poisson's ratio that gradually increases to about ν =0.5 and beyond, at the limit point in compression. This behavior is due to the underlying structure of cementitious pastes which is simulated here with a discrete physical model. The computational model is generic, assembled from a statistically generated, continuous network of flaky dendrites consisting of cement hydrates that emanate from partially hydrated cement grains. In the actual amorphous material, the dendrites constitute the solid phase of the cement gel and interconnect to provide the strength and stiffness against load. The idealized dendrite solid is loaded in compression and tension to compute values for strength and Poisson's effects. Parametric studies are conducted, to calibrate the statistical parameters of the discrete model with the physical and mechanical characteristics of the material, so that the familiar experimental trends may be reproduced. The model provides a framework for the study of the mechanical behavior of the material under various states of stress and strain and can be used to model the effects of additives (e.g., fibers) that may be explicitly simulated in the discrete structure.

  7. Recent Advances in Material and Geometrical Modelling in Dental Applications

    Directory of Open Access Journals (Sweden)

    Waleed M. S. Al Qahtani

    2018-06-01

    Full Text Available This article touched, in brief, the recent advances in dental materials and geometric modelling in dental applications. Most common categories of dental materials as metallic alloys, composites, ceramics and nanomaterials were briefly demonstrated. Nanotechnology improved the quality of dental biomaterials. This new technology improves many existing materials properties, also, to introduce new materials with superior properties that covered a wide range of applications in dentistry. Geometric modelling was discussed as a concept and examples within this article. The geometric modelling with engineering Computer-Aided-Design (CAD system(s is highly satisfactory for further analysis or Computer-Aided-Manufacturing (CAM processes. The geometric modelling extracted from Computed-Tomography (CT images (or its similar techniques for the sake of CAM also reached a sufficient level of accuracy, while, obtaining efficient solid modelling without huge efforts on body surfaces, faces, and gaps healing is still doubtable. This article is merely a compilation of knowledge learned from lectures, workshops, books, and journal articles, articles from the internet, dental forum, and scientific groups' discussions.

  8. COMPUTER MODELING OF STRUCTURAL - CONCENTRATION CHARACTERISTICS OF BUILDING COMPOSITE MATERIALS

    Directory of Open Access Journals (Sweden)

    I. I. Zaripova

    2015-09-01

    Full Text Available In the article the computer modeling of structural and concentration characteristics of the building composite material on the basis of the theory of the package. The main provisions of the algorithmon the basis of which it was possible to get the package with a significant number of packaged elements, making it more representative in comparison with existing analogues modeling. We describe the modeled area related areas, the presence of which determines the possibility of a percolation process, which in turn makes it possible to study and management of individual properties of the composite material of construction. As an example of the construction of a composite material is considered concrete that does not exclude the possibility of using algorithms and modeling results of similar studies for composite matrix type (matrix of the same material and distributed in a certain way by volume particles of another substance. Based on modeling results can be manufactured parts and construction elementsfor various purposes with improved technical characteristics (by controlling the concentration composition substance.

  9. Thermodynamical aspects of modeling the mechanical response of granular materials

    International Nuclear Information System (INIS)

    Elata, D.

    1995-01-01

    In many applications in rock physics, the material is treated as a continuum. By supplementing the related conservation laws with constitutive equations such as stress-strain relations, a well-posed problem can be formulated and solved. The stress-strain relations may be based on a combination of experimental data and a phenomenological or micromechanical model. If the model is physically sound and its parameters have a physical meaning, it can serve to predict the stress response of the material to unmeasured deformations, predict the stress response of other materials, and perhaps predict other categories of the mechanical response such as failure, permeability, and conductivity. However, it is essential that the model be consistent with all conservation laws and consistent with the second law of thermodynamics. Specifically, some models of the mechanical response of granular materials proposed in literature, are based on intergranular contact force-displacement laws that violate the second law of thermodynamics by permitting energy generation at no cost. This diminishes the usefulness of these models as it invalidates their predictive capabilities. [This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48.

  10. Synthesis and characterization of cycloaliphatic hydrophilic polyurethanes, modified with L-ascorbic acid, as materials for soft tissue regeneration

    International Nuclear Information System (INIS)

    Kucinska-Lipka, J.; Gubanska, I.; Strankowski, M.; Cieśliński, H.; Filipowicz, N.; Janik, H.

    2017-01-01

    In this paper we described synthesis and characteristic of obtained hydrophilic polyurethanes (PURs) modified with ascorbic acid (commonly known as vitamin C). Such materials may find an application in the biomedical field, for example in the regenerative medicine of soft tissues, according to ascorbic acid wide influence on tissue regeneration Flora (2009), Szymańska-Pasternak et al. (2011), Taikarimi and Ibrahim (2011), Myrvik and Volk (1954), Li et al. (2001), Cursino et al. (2005) . Hydrophilic PURs were obtained with the use of amorphous α,ω-dihydroxy(ethylene-butylene adipate) (dHEBA) polyol, 1,4-butanediol (BDO) chain extender and aliphatic 4,4′-methylenebis(cyclohexyl isocyanate) (HMDI). HMDI was chosen as a nontoxic diisocyanate, suitable for biomedical PUR synthesis. Modification with L-ascorbic acid (AA) was performed to improve obtained PUR materials biocompatibility. Chemical structure of obtained PURs was provided and confirmed by Fourier transform infrared spectroscopy (FTIR) and Proton nuclear magnetic resonance spectroscopy ( 1 HNMR). Differential scanning calorimetry (DSC) was used to indicate the influence of ascorbic acid modification on such parameters as glass transition temperature, melting temperature and melting enthalpies of obtained materials. To determine how these materials may potentially behave, after implementation in tissue, degradation behavior of obtained PURs in various chemical environments, which were represented by canola oil, saline solution, distilled water and phosphate buffered saline (PBS) was estimated. The influence of AA on hydrophilic-hydrophobic character of obtained PURs was established by contact angle study. This experiment revealed that ascorbic acid significantly improves hydrophilicity of obtained PUR materials and the same cause that they are more suitable candidates for biomedical applications. Good hemocompatibility characteristic of studied PUR materials was confirmed by the hemocompatibility test with

  11. Synthesis and characterization of cycloaliphatic hydrophilic polyurethanes, modified with L-ascorbic acid, as materials for soft tissue regeneration

    Energy Technology Data Exchange (ETDEWEB)

    Kucinska-Lipka, J., E-mail: juskucin@pg.gda.pl [Gdank University of Technology, Faculty of Chemistry, Department of Polymer Technology, Narutowicza St. 11/12, 80-233 Gdansk (Poland); Gubanska, I.; Strankowski, M. [Gdank University of Technology, Faculty of Chemistry, Department of Polymer Technology, Narutowicza St. 11/12, 80-233 Gdansk (Poland); Cieśliński, H.; Filipowicz, N. [Gdansk University of Technology, Faculty of Chemistry, Department of Microbiology, Narutowicza St. 11/12, 80-233 Gdansk (Poland); Janik, H. [Gdank University of Technology, Faculty of Chemistry, Department of Polymer Technology, Narutowicza St. 11/12, 80-233 Gdansk (Poland)

    2017-06-01

    In this paper we described synthesis and characteristic of obtained hydrophilic polyurethanes (PURs) modified with ascorbic acid (commonly known as vitamin C). Such materials may find an application in the biomedical field, for example in the regenerative medicine of soft tissues, according to ascorbic acid wide influence on tissue regeneration Flora (2009), Szymańska-Pasternak et al. (2011), Taikarimi and Ibrahim (2011), Myrvik and Volk (1954), Li et al. (2001), Cursino et al. (2005) . Hydrophilic PURs were obtained with the use of amorphous α,ω-dihydroxy(ethylene-butylene adipate) (dHEBA) polyol, 1,4-butanediol (BDO) chain extender and aliphatic 4,4′-methylenebis(cyclohexyl isocyanate) (HMDI). HMDI was chosen as a nontoxic diisocyanate, suitable for biomedical PUR synthesis. Modification with L-ascorbic acid (AA) was performed to improve obtained PUR materials biocompatibility. Chemical structure of obtained PURs was provided and confirmed by Fourier transform infrared spectroscopy (FTIR) and Proton nuclear magnetic resonance spectroscopy ({sup 1}HNMR). Differential scanning calorimetry (DSC) was used to indicate the influence of ascorbic acid modification on such parameters as glass transition temperature, melting temperature and melting enthalpies of obtained materials. To determine how these materials may potentially behave, after implementation in tissue, degradation behavior of obtained PURs in various chemical environments, which were represented by canola oil, saline solution, distilled water and phosphate buffered saline (PBS) was estimated. The influence of AA on hydrophilic-hydrophobic character of obtained PURs was established by contact angle study. This experiment revealed that ascorbic acid significantly improves hydrophilicity of obtained PUR materials and the same cause that they are more suitable candidates for biomedical applications. Good hemocompatibility characteristic of studied PUR materials was confirmed by the hemocompatibility test

  12. 6. international conference on Nano-technology in Carbon: from synthesis to applications of nano-structured carbon and related materials

    International Nuclear Information System (INIS)

    2004-01-01

    This is the sixth international conference sponsored this year by the French Carbon Group (GFEC), the European Research Group on Nano-tubes GDRE 'Nano-E', in collaboration with the British Carbon Group and the 'Institut des Materiaux Jean Rouxel' (local organizer). The aim of this conference is to promote carbon science in the nano-scale as, for example, nano-structured carbons, nano-tubes, nano-wires, fullerenes, etc. This conference is designed to introduce those with an interest in materials to current research in nano-technology and to bring together research scientists working in various disciplines in the broad area of nano-structured carbons, nano-tubes and fullerene-related nano-structures. Elemental carbon is the simplest exemplar of this nano-technology based on covalent bonding, however other systems (for example containing hetero-atoms) are becoming important from a research point of view, and provide alternative nano-materials with unique properties opening a broad field of applications. Nano-technology requires an understanding of these materials on a structural and textural point of view and this will be the central theme. This year the conference will feature sessions on: S1. Control and synthesis of nano-materials 1.1 Nano-structured carbons: pyrolysis of polymers, activation, templates,... 1.2 Nano-tubes: Catalytic method, HiPCO, graphite vaporization, electrolysis,... 1.3 Fullerenes S2. Chemistry of carbon nano-materials 2.1 Purification of carbon nano-tubes 2.2 Functionalization - Self-assembling S3. Structural characterization S4. Theory and modelling S5. Relationship between structure and properties S6. Applications Water and air purification, Gas and energy storage, Composite materials, Field emission, Nano-electronics, Biotechnology,... S7. Environmental impact. Only one paper concerning carbon under irradiation has been added to the INIS database. (authors)

  13. Mathematical model predicts the elastic behavior of composite materials

    Directory of Open Access Journals (Sweden)

    Zoroastro de Miranda Boari

    2005-03-01

    Full Text Available Several studies have found that the non-uniform distribution of reinforcing elements in a composite material can markedly influence its characteristics of elastic and plastic deformation and that a composite's overall response is influenced by the physical and geometrical properties of its reinforcing phases. The finite element method, Eshelby's method and dislocation mechanisms are usually employed in formulating a composite's constitutive response. This paper discusses a composite material containing SiC particles in an aluminum matrix. The purpose of this study was to find the correlation between a composite material's particle distribution and its resistance, and to come up with a mathematical model to predict the material's elastic behavior. The proposed formulation was applied to establish the thermal stress field in the aluminum-SiC composite resulting from its fabrication process, whereby the mixture is prepared at 600 °C and the composite material is used at room temperature. The analytical results, which are presented as stress probabilities, were obtained from the mathematical model proposed herein. These results were compared with the numerical ones obtained by the FEM method. A comparison of the results of the two methods, analytical and numerical, reveals very similar average thermal stress values. It is also shown that Maxwell-Boltzmann's distribution law can be applied to identify the correlation between the material's particle distribution and its resistance, using Eshelby's thermal stresses.

  14. Synthesis of Calcium Phosphate Composite Organogels by Using Emulsion Method for Dentine Occlusion Materials

    Science.gov (United States)

    Nopteeranupharp, C.; Akkarachaneeyakorn, K.; Songsasaen, A.

    2018-03-01

    Dentinal hypersensitivity (DH) is one of the most human’s problems caused by the erosion of enamel. There are many methods and materials to solve this problem. Calcium phosphate is an excellent alternative for curing this symptom because of its osteoconductivity, and biocompatibility properties. The low-cost and low-toxicity calcium phosphate nanogel was fabricated by using emulsion method and characterized by using TEM, EDX, and DLS techniques. The results showed that P123 (poly (ethylene oxide)19-block-Poly (propylene oxide)69-block-poly (ethylene oxide)19) has played a major role as template and gel formation, SDS was used as a surfactant to form water-in-oil emulsion nanodroplets with circle-like shape. Moreover, the ability of synthesised organogel to occlude the exposed dentine tubules was tested on the model of human’s dentine slices. The results showed that calcium phosphate composite organogel can be efficiently occluded on dentine slice, characterized by SEM technique, after 1 day.

  15. Direct dimethyl-ether (DME) synthesis by spatial patterned catalyst arrangement. A modeling and simulation study

    Energy Technology Data Exchange (ETDEWEB)

    McBride, K.; Turek, T.; Guettel, R. [Clausthal Univ. of Technology (Germany). Inst. of Chemical Process Engineering

    2011-07-01

    The effect of spatially patterned catalyst beds was investigated for direct DME synthesis from synthesis gas as an example. A layered arrangement of methanol synthesis and dehydration catalyst was chosen and studied by numerical simulation under typical operating conditions for single-step DME synthesis. It was revealed that catalyst layers significantly influence the DME productivity. With an increasing number of layers from 2 to 40, an increase in DME productivity was observed approaching the performance of a physical catalyst mixture for an infinite number of layers. The results prove that a physical mixture of methanol synthesis and dehydration catalyst achieves the highest DME productivity under operating conditions chosen in this study. This can be explained by the higher average methanol concentration for the layered catalyst arrangement and thus stronger equilibrium constraints for the methanol synthesis reaction. Essentially, the layered catalyst arrangement is comparable to a cascade model of the two-step process, which is less efficient in terms of DME yield than the single-step process. However, since a significant effect was found, the layered catalyst arrangement could be beneficial for other reaction systems. (orig.)

  16. Energy based model for temperature dependent behavior of ferromagnetic materials

    International Nuclear Information System (INIS)

    Sah, Sanjay; Atulasimha, Jayasimha

    2017-01-01

    An energy based model for temperature dependent anhysteretic magnetization curves of ferromagnetic materials is proposed and benchmarked against experimental data. This is based on the calculation of macroscopic magnetic properties by performing an energy weighted average over all possible orientations of the magnetization vector. Most prior approaches that employ this method are unable to independently account for the effect of both inhomogeneity and temperature in performing the averaging necessary to model experimental data. Here we propose a way to account for both effects simultaneously and benchmark the model against experimental data from ~5 K to ~300 K for two different materials in both annealed (fewer inhomogeneities) and deformed (more inhomogeneities) samples. This demonstrates that this framework is well suited to simulate temperature dependent experimental magnetic behavior. - Highlights: • Energy based model for temperature dependent ferromagnetic behavior. • Simultaneously accounts for effect of temperature and inhomogeneities. • Benchmarked against experimental data from 5 K to 300 K.

  17. Compendium of Material Composition Data for Radiation Transport Modeling

    Energy Technology Data Exchange (ETDEWEB)

    McConn, Ronald J.; Gesh, Christopher J.; Pagh, Richard T.; Rucker, Robert A.; Williams III, Robert

    2011-03-04

    Introduction Meaningful simulations of radiation transport applications require realistic definitions of material composition and densities. When seeking that information for applications in fields such as homeland security, radiation shielding and protection, and criticality safety, researchers usually encounter a variety of materials for which elemental compositions are not readily available or densities are not defined. Publication of the Compendium of Material Composition Data for Radiation Transport Modeling, Revision 0, in 2006 was the first step toward mitigating this problem. Revision 0 of this document listed 121 materials, selected mostly from the combined personal libraries of staff at the Pacific Northwest National Laboratory (PNNL), and thus had a scope that was recognized at the time to be limited. Nevertheless, its creation did provide a well-referenced source of some unique or hard-to-define material data in a format that could be used directly in radiation transport calculations being performed at PNNL. Moreover, having a single common set of material definitions also helped to standardize at least one aspect of the various modeling efforts across the laboratory by providing separate researchers the ability to compare different model results using a common basis of materials. The authors of the 2006 compendium understood that, depending on its use and feedback, the compendium would need to be revised to correct errors or inconsistencies in the data for the original 121 materials, as well as to increase (per users suggestions) the number of materials listed. This 2010 revision of the compendium has accomplished both of those objectives. The most obvious change is the increased number of materials from 121 to 372. The not-so-obvious change is the mechanism used to produce the data listed here. The data listed in the 2006 document were compiled, evaluated, entered, and error-checked by a group of individuals essentially by hand, providing no library

  18. Challenges in Materials Transformation Modeling for Polyolefins Industry

    Science.gov (United States)

    Lai, Shih-Yaw; Swogger, Kurt W.

    2004-06-01

    Unlike most published polymer processing and/or forming research, the transformation of polyolefins to fabricated articles often involves non-confined flow or so-called free surface flow (e.g. fiber spinning, blown films, and cast films) in which elongational flow takes place during a fabrication process. Obviously, the characterization and validation of extensional rheological parameters and their use to develop rheological constitutive models are the focus of polyolefins materials transformation research. Unfortunately, there are challenges that remain with limited validation for non-linear, non-isothermal constitutive models for polyolefins. Further complexity arises in the transformation of polyolefins in the elongational flow system as it involves stress-induced crystallization process. The complicated nature of elongational, non-linear rheology and non-isothermal crystallization kinetics make the development of numerical methods very challenging for the polyolefins materials forming modeling. From the product based company standpoint, the challenges of materials transformation research go beyond elongational rheology, crystallization kinetics and its numerical modeling. In order to make models useful for the polyolefin industry, it is critical to develop links between molecular parameters to both equipment and materials forming parameters. The recent advances in the constrained geometry catalysis and materials sciences understanding (INSITE technology and molecular design capability) has made industrial polyolefinic materials forming modeling more viable due to the fact that the molecular structure of the polymer can be well predicted and controlled during the polymerization. In this paper, we will discuss inter-relationship (models) among molecular parameters such as polymer molecular weight (Mw), molecular weight distribution (MWD), long chain branching (LCB), short chain branching (SCB or comonomer types and distribution) and their affects on shear and

  19. Modeling volatile organic compounds sorption on dry building materials using double-exponential model

    International Nuclear Information System (INIS)

    Deng, Baoqing; Ge, Di; Li, Jiajia; Guo, Yuan; Kim, Chang Nyung

    2013-01-01

    A double-exponential surface sink model for VOCs sorption on building materials is presented. Here, the diffusion of VOCs in the material is neglected and the material is viewed as a surface sink. The VOCs concentration in the air adjacent to the material surface is introduced and assumed to always maintain equilibrium with the material-phase concentration. It is assumed that the sorption can be described by mass transfer between the room air and the air adjacent to the material surface. The mass transfer coefficient is evaluated from the empirical correlation, and the equilibrium constant can be obtained by linear fitting to the experimental data. The present model is validated through experiments in small and large test chambers. The predicted results accord well with the experimental data in both the adsorption stage and desorption stage. The model avoids the ambiguity of model constants found in other surface sink models and is easy to scale up

  20. Model Stirrer Based on a Multi-Material Turntable for Microwave Processing Materials

    Directory of Open Access Journals (Sweden)

    Jinghua Ye

    2017-01-01

    Full Text Available Microwaves have been widely used in the treatment of materials, such as heating, drying, and sterilization. However, the heating in the commonly used microwave applicators is usually uneven. In this paper, a novel multi-material turntable structure is creatively proposed to improve the temperature uniformity in microwave ovens. Three customized turntables consisting of polyethylene (PE and alumina, PE and aluminum, and alumina and aluminum are, respectively, utilized in a domestic microwave oven in simulation. During the heating process, the processed material is placed on a fixed Teflon bracket which covers the constantly rotating turntable. Experiments are conducted to measure the surface and point temperatures using an infrared thermal imaging camera and optical fibers. Simulated results are compared qualitatively with the measured ones, which verifies the simulated models. Compared with the turntables consisting of a single material, a 26%–47% increase in temperature uniformity from adapting the multi-material turntable can be observed for the microwave-processed materials.