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 ...

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

Science.gov (United States)

Srujana, P; Radhakrishnan, T P

2015-06-15

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

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

International Nuclear Information System (INIS)

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

2012-01-01

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

Molecular and nanoscale materials and devices in electronics.

Science.gov (United States)

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

2004-12-13

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

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

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

Science.gov (United States)

Yan, Dongpeng

2015-03-23

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

Molecular designing of nanoparticles and functional materials

Directory of Open Access Journals (Sweden)

Ignjatović Nenad L.

2017-01-01

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

Far-infrared spectroscopy of lanthanide-based molecular magnetic materials

Energy Technology Data Exchange (ETDEWEB)

Haas, Sabrina

2015-05-13

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

Analysing and Rationalising Molecular and Materials Databases Using Machine-Learning

Science.gov (United States)

de, Sandip; Ceriotti, Michele

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

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

Science.gov (United States)

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

2017-06-06

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

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

Science.gov (United States)

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

2018-04-17

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

Non-Adiabatic Molecular Dynamics Methods for Materials Discovery

Energy Technology Data Exchange (ETDEWEB)

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

2017-04-04

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

Equal channel angular extrusion of ultra-high molecular weight polyethylene

Energy Technology Data Exchange (ETDEWEB)

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

2016-10-01

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

From molecular design and materials construction to organic nanophotonic devices.

Science.gov (United States)

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

2014-12-16

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

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

Science.gov (United States)

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

2016-12-01

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

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

CERN Document Server

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

2015-01-01

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

MXene molecular sieving membranes for highly efficient gas separation.

Science.gov (United States)

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

2018-01-11

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

Near-term nanotechnology: the molecular fabrication of nanostructured materials

Science.gov (United States)

Gillett, Stephen L.

1996-09-01

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

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.

Primordial Molecular Cloud Material in Metal-Rich Carbonaceous Chondrites

Science.gov (United States)

Taylor, G. J.

2016-03-01

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

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

Science.gov (United States)

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

2015-06-16

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

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

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-03-01

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

Molecular modeling for the design of novel performance chemicals and materials

CERN Document Server

Rai, Beena

2012-01-01

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

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

Science.gov (United States)

Autin, Ludovic; Tufféry, Pierre

2007-01-01

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

Molecular Gels Materials with Self-Assembled Fibrillar Networks

CERN Document Server

Weiss, Richard G

2006-01-01

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

Computational Nanotechnology Molecular Electronics, Materials and Machines

Science.gov (United States)

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

2002-01-01

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

PETIs as High-Temperature Resin-Transfer-Molding Materials

Science.gov (United States)

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

2005-01-01

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

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

KAUST Repository

Das, Mita

2010-10-06

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

Crystal and molecular simulation of high-performance polymers.

Science.gov (United States)

Colquhoun, H M; Williams, D J

2000-03-01

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

Materials and devices with applications in high-end organic transistors

International Nuclear Information System (INIS)

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

2014-01-01

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

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

Science.gov (United States)

Erucar, Ilknur; Keskin, Seda

2018-02-01

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

Molecular modeling of protein materials: case study of elastin

International Nuclear Information System (INIS)

Tarakanova, Anna; Buehler, Markus J

2013-01-01

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

Molecular beam epitaxy applications to key materials

CERN Document Server

Farrow, Robin F C

1995-01-01

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

NATO Advanced Research Workshop on Molecular Engineering for Advanced Materials

CERN Document Server

Schaumburg, Kjeld

1995-01-01

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

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

International Nuclear Information System (INIS)

Sajan, D.

2012-01-01

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

High-Flux Carbon Molecular Sieve Membranes for Gas Separation.

Science.gov (United States)

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

2017-06-26

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

Liquid crystals: high technology materials for potential applications

International Nuclear Information System (INIS)

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

1993-01-01

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

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

Science.gov (United States)

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

2016-04-12

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

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

Science.gov (United States)

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

2014-05-20

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

Dielectric characterization of high-performance spaceflight materials

Science.gov (United States)

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

2015-03-01

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

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

NARCIS (Netherlands)

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

2008-01-01

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

Nano-Doped Monolithic Materials for Molecular Separation

Directory of Open Access Journals (Sweden)

Caleb Acquah

2017-01-01

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

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

Directory of Open Access Journals (Sweden)

Toma Henrique E.

2003-01-01

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

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

Science.gov (United States)

Xia, Hua

2012-06-01

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

Metal-molecular assembly for functional materials

CERN Document Server

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

2013-01-01

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

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

Science.gov (United States)

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

2016-12-01

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

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

International Nuclear Information System (INIS)

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

2004-01-01

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

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

Directory of Open Access Journals (Sweden)

Lara Gigli

2018-02-01

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

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

Indian Academy of Sciences (India)

Wintec

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

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

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

International Nuclear Information System (INIS)

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

2004-01-01

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

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

Science.gov (United States)

Makarious, Nader N.

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

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

Directory of Open Access Journals (Sweden)

Ilknur Erucar

2018-02-01

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

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

International Nuclear Information System (INIS)

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

2008-01-01

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

Molecular forensic science of nuclear materials

International Nuclear Information System (INIS)

Wilkerson, Marianne Perry

2010-01-01

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

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

Science.gov (United States)

Walsh, Tiffany R

2017-07-18

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

The emergence of complex behaviours in molecular magnetic materials.

Science.gov (United States)

Goss, Karin; Gatteschi, Dante; Bogani, Lapo

2014-09-14

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

Dynamic High Pressure Study of Chemistry and Physics of Molecular Materials

Science.gov (United States)

Jezowski, Sebastian Ryszard

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

Molecular modeling of polycarbonate materials: Glass transition and mechanical properties

Science.gov (United States)

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

2017-09-01

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

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

International Nuclear Information System (INIS)

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

2016-01-01

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

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

Science.gov (United States)

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

2018-04-01

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

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

Science.gov (United States)

Merindol, Rémi; Walther, Andreas

2017-09-18

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

Metallorganic precursors route for high Tc superconducting materials and related phases

International Nuclear Information System (INIS)

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

1991-01-01

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

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

Science.gov (United States)

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

2015-09-28

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

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

Science.gov (United States)

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

2006-09-07

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

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

International Nuclear Information System (INIS)

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

2005-01-01

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

Wall-collision line broadening of molecular oxygen within nanoporous materials

Energy Technology Data Exchange (ETDEWEB)

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

2011-10-15

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-01-21

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

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

International Nuclear Information System (INIS)

Okita, Taira; Itakura, Mitsuhiro

2017-01-01

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

Molecular tools for the construction of peptide-based materials.

Science.gov (United States)

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

2014-04-21

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

High temperature materials and mechanisms

CERN Document Server

2014-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

NONE

2000-03-01

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

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

Science.gov (United States)

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

2016-03-01

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

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

Science.gov (United States)

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

2016-03-10

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

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

Energy Technology Data Exchange (ETDEWEB)

B.G. Potter, Jr.

2010-10-15

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

High temperature materials

International Nuclear Information System (INIS)

2003-01-01

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

16O DIGME of high Tc materials

International Nuclear Information System (INIS)

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

1995-01-01

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

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

International Nuclear Information System (INIS)

Stimson, Lorna M.

2003-01-01

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

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

International Nuclear Information System (INIS)

Edwards, S.; Snell, R.L.

1983-01-01

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

Material and Structural Design of Novel Binder Systems for High-Energy, High-Power Lithium-Ion Batteries

International Nuclear Information System (INIS)

Shi, Ye; Zhou, Xingyi; Yu, Guihua

2017-01-01

Developing high-performance battery systems requires the optimization of every battery component, from electrodes and electrolyte to binder systems. However, the conventional strategy to fabricate battery electrodes by casting a mixture of active materials, a nonconductive polymer binder, and a conductive additive onto a metal foil current collector usually leads to electronic or ionic bottlenecks and poor contacts due to the randomly distributed conductive phases. When high-capacity electrode materials are employed, the high stress generated during electrochemical reactions disrupts the mechanical integrity of traditional binder systems, resulting in decreased cycle life of batteries. Thus, it is critical to design novel binder systems that can provide robust, low-resistance, and continuous internal pathways to connect all regions of the electrode. Here in this Account, we review recent progress on material and structural design of novel binder systems. Nonconductive polymers with rich carboxylic groups have been adopted as binders to stabilize ultrahigh-capacity inorganic electrodes that experience large volume or structural change during charge/discharge, due to their strong binding capability to active particles. To enhance the energy density of batteries, different strategies have been adopted to design multifunctional binder systems based on conductive polymers because they can play dual functions of both polymeric binders and conductive additives. We first present that multifunctional binder systems have been designed by tailoring the molecular structures of conductive polymers. Different functional groups are introduced to the polymeric backbone to enable multiple functionalities, allowing separated optimization of the mechanical and swelling properties of the binders without detrimental effect on electronic property. Then, we describe the design of multifunctional binder systems via rationally controlling their nano- and molecular structures, developing

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

International Nuclear Information System (INIS)

Folland, R.; Charlesby, A.

1977-01-01

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

"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

Ultra-Fast RAFT-HDA Click Conjugation: An Efficient Route to High Molecular Weight Block Copolymers.

Science.gov (United States)

Inglis, Andrew J; Stenzel, Martina H; Barner-Kowollik, Christopher

2009-11-02

The use of the reversible addition fragmentation chain transfer-hetero Diels-Alder (RAFT-HDA) click reaction for the modular construction of block copolymers is extended to the generation of high molecular weight materials. Cyclopentadienyl end-functionalized polystyrene (PS-Cp) prepared via both atom transfer radical polymerization (ATRP) and the RAFT process are conjugated to poly(isobornyl acrylate) (PiBoA) (also prepared via RAFT polymerization) to achieve well-defined block copolymers with molecular weights ranging from 34 000 to over 100 000 g · mol(-1) and with small polydispersities (PDI HDA click chemistry can provide access to high molecular weight block copolymers in a simple and straight-forward fashion. Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Science.gov (United States)

Li, Yongfang

2012-05-15

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

Multiscale Modeling using Molecular Dynamics and Dual Domain Material Point Method

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-07

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

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

Science.gov (United States)

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

2001-01-01

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

High surface area silicon materials: fundamentals and new technology.

Science.gov (United States)

Buriak, Jillian M

2006-01-15

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2010-07-01

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

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

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Science.gov (United States)

Ebbesen, Thomas W

2016-11-15

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

High Temperature Materials Characterization and Advanced Materials Development

International Nuclear Information System (INIS)

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

2007-06-01

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

1998 report on results of R and D project for industrial science and technology (R and D for technologies of producing innovative high performance material) (development of technologies for structural control material). R and D for high stimuli-responsive material; 1998 nendo dokusoteki kokino zairyo sosei gijutsu no kenkyu kaihatsu (kozo seigyo zairyo gijutsu kaihatsu) kodo shigeki oto zairyo no kenkyu kaihatsu seika hokokusho

Energy Technology Data Exchange (ETDEWEB)

NONE

1999-03-01

A report was made on the results of 1998 R and D concerning high stimuli-responsive materials. This R and D was intended to develop technologies for producing, by copying organism, innovative new stocks and new materials which repeatedly provide functions such as separating, transmitting and moving in response to stimuli. In the R and D of polymeric high stimuli-responsive materials, studies were conducted on multi-stimuli-responsive separation materials, molecular recognition controlled separation materials, and cell adhesion/separation materials with molecular recognition function. In the R and D of composite high stimuli-responsive materials, release controlled function materials and materials for actuator were studied. The investigation and research of common basic technologies were carried out on such subjects as synthesis and functional development of multi-signal responded polymer gels, development of temperature-responsive chromatography, synthesis and characterization of novel stimuli-sensitive materials, studies on structural characterization of intelligent gels, novel thermosensitive polymers, polyelectrolytic model networks, etc. (NEDO)

High sensitivity optical molecular imaging system

Science.gov (United States)

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

2018-02-01

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

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

International Nuclear Information System (INIS)

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

2014-01-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-05-01

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

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

International Nuclear Information System (INIS)

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

2014-01-01

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

New architectures for molecular materials

International Nuclear Information System (INIS)

Arico, Fabio

2002-01-01

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

Langmuir-Blodgett films of molecular organic materials

International Nuclear Information System (INIS)

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

2008-01-01

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

High temperature material characterization and advanced materials development

International Nuclear Information System (INIS)

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

2005-03-01

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

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

KAUST Repository

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

2011-01-01

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

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

KAUST Repository

Lee, Olivia P.

2011-10-21

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

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

Science.gov (United States)

Zhao, Qing; Zhu, Zhiqiang; Chen, Jun

2017-12-01

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

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

International Nuclear Information System (INIS)

Kazumata, Yukio

1993-01-01

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

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

International Nuclear Information System (INIS)

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

1984-01-01

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

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

KAUST Repository

Joya, Khurram

2015-07-15

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

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

KAUST Repository

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

2015-01-01

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

Molecular simulation of polar molecules interaction with MOFs family materials

International Nuclear Information System (INIS)

De Toni, M.

2012-01-01

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

Chromium(II) Metal–Organic Polyhedra as Highly Porous Materials

Energy Technology Data Exchange (ETDEWEB)

Park, Jinhee; Perry, Zachary; Chen, Ying-Pin; Bae, Jaeyeon; Zhou, Hong-Cai (DGIST); (TAM)

2017-08-10

Herein we report for the first time the synthesis of Cr(II)-based metal–organic polyhedra (MOPs) and the characterization of their porosities. Unlike the isostructural Cu(II)- or Mo(II)-based MOPs, Cr(II)-based MOPs show unusually high gas uptakes and surface areas. The combination of comparatively robust dichromium paddlewheel units (Cr₂ units), cage symmetries, and packing motifs enable these materials to achieve Brunauer–Emmett–Teller surface areas of up to 1000 m²/g. Reducing the aggregation of the Cr(II)-based MOPs upon activation makes their pores more accessible than their Cu(II) or Mo(II) counterparts. Further comparisons of surface areas on a molar (m2/mol cage) rather than gravimetric (m²/g) basis is proposed as a rational method of comparing members of a family of related molecular materials.

The molecular characteristics of pyrogenic organic materials and their aqueous leachates

Science.gov (United States)

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

2016-12-01

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

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.

Ni-O4 species anchored on N-doped graphene-based materials as molecular entities and electrocatalytic performances for oxygen reduction reaction

Science.gov (United States)

Jang, Dawoon; Lee, Seungjun; Shin, Yunseok; Ohn, Saerom; Park, Sunghee; Lim, Donggyu; Park, Gilsoo; Park, Sungjin

2017-12-01

The generation of molecular active species on the surface of nano-materials has become promising routes to produce efficient electrocatalysts. Development of cost-effective catalysts with high performances for oxygen reduction reaction (ORR) is an important challenge for fuel cell and metal-air battery applications. In this work, we report a novel hybrid produced by room-temperature solution processes using Ni-based organometallic molecules and N-doped graphene-based materials. Chemical and structural characterizations reveal that Ni-containing species are well-dispersed on the surface of graphene network as molecular entity. The hybrid shows excellent electrocatalytic performances for ORR in basic medium with an onset potential of 0.87 V (vs. RHE), superior durability and good methanol tolerance.

A Splash to Nano-Sized Inorganic Energy-Materials by the Low-Temperature Molecular Precursor Approach.

Science.gov (United States)

Driess, Matthias; Panda, Chakadola; Menezes, Prashanth Wilfried

2018-05-07

The low-temperature synthesis of inorganic materials and their interfaces at the atomic and molecular level provides numerous opportunities for the design and improvement of inorganic materials in heterogeneous catalysis for sustainable chemical energy conversion or other energy-saving areas. Using suitable molecular precursors for functional inorganic nanomaterial synthesis allows for facile control over uniform particle size distribution, stoichiometry, and leads to desired chemical and physical properties. This minireview outlines some advantages of the molecular precursor approach in light of selected recent developments of molecule-to-nanomaterials synthesis for renewable energy applications, relevant for the oxygen evolution reaction (OER), hydrogen evolution reaction (HER) and overall water-splitting. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

NARCIS (Netherlands)

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

2012-01-01

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

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

Science.gov (United States)

Xiao, Xueliang; Hu, Jinlian

2016-05-01

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

Molecular dynamics in high electric fields

International Nuclear Information System (INIS)

Apostol, M.; Cune, L.C.

2016-01-01

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

High Molecular Weight Polybenzimidazole Membranes for High Temperature PEMFC

DEFF Research Database (Denmark)

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

2014-01-01

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

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

Science.gov (United States)

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

2018-05-01

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

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

Science.gov (United States)

Kustov, L. M.

2015-11-01

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

Finite element analysis of the high strain rate testing of polymeric materials

International Nuclear Information System (INIS)

Gorwade, C V; Ashcroft, I A; Silberschmidt, V V; Alghamdi, A S; Song, M

2012-01-01

Advanced polymer materials are finding an increasing range of industrial and defence applications. Ultra-high molecular weight polymers (UHMWPE) are already used in lightweight body armour because of their good impact resistance with light weight. However, a broader use of such materials is limited by the complexity of the manufacturing processes and the lack of experimental data on their behaviour and failure evolution under high-strain rate loading conditions. The current study deals with an investigation of the internal heat generation during tensile of UHMWPE. A 3D finite element (FE) model of the tensile test is developed and validated the with experimental work. An elastic-plastic material model is used with adiabatic heat generation. The temperature and stresses obtained with FE analysis are found to be in a good agreement with the experimental results. The model can be used as a simple and cost effective tool to predict the thermo-mechanical behaviour of UHMWPE part under various loading conditions.

Finite element analysis of the high strain rate testing of polymeric materials

Science.gov (United States)

Gorwade, C. V.; Alghamdi, A. S.; Ashcroft, I. A.; Silberschmidt, V. V.; Song, M.

2012-08-01

Advanced polymer materials are finding an increasing range of industrial and defence applications. Ultra-high molecular weight polymers (UHMWPE) are already used in lightweight body armour because of their good impact resistance with light weight. However, a broader use of such materials is limited by the complexity of the manufacturing processes and the lack of experimental data on their behaviour and failure evolution under high-strain rate loading conditions. The current study deals with an investigation of the internal heat generation during tensile of UHMWPE. A 3D finite element (FE) model of the tensile test is developed and validated the with experimental work. An elastic-plastic material model is used with adiabatic heat generation. The temperature and stresses obtained with FE analysis are found to be in a good agreement with the experimental results. The model can be used as a simple and cost effective tool to predict the thermo-mechanical behaviour of UHMWPE part under various loading conditions.

High-temperature materials and structural ceramics

International Nuclear Information System (INIS)

1990-01-01

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

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

International Nuclear Information System (INIS)

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

1992-01-01

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

Why are carbon molecular sieves interesting?

Directory of Open Access Journals (Sweden)

Oliveira Erica C. de

2006-01-01

Full Text Available This paper describes the production methods and the prospective uses of carbon molecular sieves. The main route to these materials is replication synthesis, where a silica or aluminosilicate molecular sieve is used as template to grow the carbonaceous phase in the voids. These materials may have applications as varied as in separation, adsorption and storage of gases, as electrodes in batteries, and as catalyst supports, all of them highly dependent on the molecular sieve porosity.

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

NARCIS (Netherlands)

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

2016-01-01

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

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

Science.gov (United States)

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

2018-05-23

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

Electrosíntesis y caracterización de materiales moleculares a partir de derivados n-trifluorometansulfonil-1-azahexa-1,3,5-trienos. // Electrosintesis and characterization of molecular materials starting from having derived.

Directory of Open Access Journals (Sweden)

M. E. Sánchez Vergara

2008-01-01

Full Text Available Actualmente existe un interés creciente en los Materiales Moleculares, ya que estos pueden presentar diferentescomportamientos eléctricos que van desde aislantes, semiconductores o bien conductores. En el presente estudio fueronsintetizados materiales de este tipo, a partir de derivados N-Trifluorometansulfonil-1-azahexa-1,3,5-trienos yK3[Cr(C2O43]•3H2O debido a que estos compuestos representan un gran interés por sus variadas aplicaciones en camposcomo la química analítica, además los derivados N-Trifluorometansulfonil-1-azahexa-1,3,5-trienos resultan especialmenteatractivos desde el punto de vista estructural ya que en su forma neutra presentan una extensa deslocalización electrónica locual les confiere un comportamiento químico muy particular. En esta comunicación, se forman mediante electrosíntesisconvencional y mediante electrosíntesis en el módulo de electrocristalización del microscopio de fuerza atómica (AFM,algunos materiales moleculares. Una vez obtenidos dichos materiales, se caracterizan por análisis elemental sobresuperficies (SEM-EDS.Palabras claves: Materiales moleculares, anisotropía, electrocristalización._____________________________________________________________________________Abstract.Recently, molecular materials have been developed because of their electrical properties which give conductor,semiconductor, or superconductor behavior. In this work, the synthesis of new materials formed from Ntrifluoromethanesulfonyl-1-azahexa-1, 3, 5-triene species and K3[Cr(C2O43]•3H2O is reported. NTrifluoromethanesulfonyl-1-azahexa-1,3,5-trienes compounds, which are highly functionalised pentametines, have alsobeen studied due to its interesting physical and chemical properties. These compounds are especially interesting from astructural point of view for some reasons; in a neutral form, they show an extensive electronic delocalisation, which confersthem a very particular chemical behaviour. This study is focused on

Molecular simulation for novel carbon buckyball materials

Directory of Open Access Journals (Sweden)

Hasan R. Obayes

2015-12-01

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

High strength films from oriented, hydrogen-bonded "graphamid" 2D polymer molecular ensembles.

Science.gov (United States)

Sandoz-Rosado, Emil; Beaudet, Todd D; Andzelm, Jan W; Wetzel, Eric D

2018-02-27

The linear polymer poly(p-phenylene terephthalamide), better known by its tradename Kevlar, is an icon of modern materials science due to its remarkable strength, stiffness, and environmental resistance. Here, we propose a new two-dimensional (2D) polymer, "graphamid", that closely resembles Kevlar in chemical structure, but is mechanically advantaged by virtue of its 2D structure. Using atomistic calculations, we show that graphamid comprises covalently-bonded sheets bridged by a high population of strong intermolecular hydrogen bonds. Molecular and micromechanical calculations predict that these strong intermolecular interactions allow stiff, high strength (6-8 GPa), and tough films from ensembles of finite graphamid molecules. In contrast, traditional 2D materials like graphene have weak intermolecular interactions, leading to ensembles of low strength (0.1-0.5 GPa) and brittle fracture behavior. These results suggest that hydrogen-bonded 2D polymers like graphamid would be transformative in enabling scalable, lightweight, high performance polymer films of unprecedented mechanical performance.

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

International Nuclear Information System (INIS)

Rooij, Dagmar de

2010-01-01

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

Radiation damage in diatomic materials at high doses

International Nuclear Information System (INIS)

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

1975-10-01

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

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

International Nuclear Information System (INIS)

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

2008-01-01

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

High- and low-molecular-mass microbial surfactants.

Science.gov (United States)

Rosenberg, E; Ron, E Z

1999-08-01

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

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

International Nuclear Information System (INIS)

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

2007-01-01

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

Molecular-beam epitaxy growth of high-performance midinfrared diode lasers

International Nuclear Information System (INIS)

Turner, G.W.; Choi, H.K.; Calawa, D.R.

1994-01-01

Recent advances in the performance of GaInAsSb/AlGaAsSb quantum-well diode lasers have been directly related to improvements in the quality of the molecular-beam epitaxy (MBE)-grown epitaxial layers. These improvements have been based on careful measurement and control of lattice matching and intentional strain, changes in shutter sequencing at interfaces, and a generally better understanding of the growth of Sb-based epitaxial materials. By using this improved MBE-grown material, significantly enhanced performance has been obtained for midinfrared lasers. These lasers, which are capable of ∼2-μm emission at room temperature, presently exhibit threshold current densities of 143 A/cm 2 , continuous wave powers of 1.3 W, and diffraction-limited powers of 120 mW. Such high-performance midinfrared diode lasers are of interest for a wide variety of applications, including eye-safe laser radar, remote sensing of atmospheric contaminants and wind turbulence, laser surgery, and pumping of solid-state laser media. 12 refs., 3 figs

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

International Nuclear Information System (INIS)

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

1989-07-01

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

Materials and Molecular Research Division annual report, 1977

Energy Technology Data Exchange (ETDEWEB)

1977-01-01

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

Molecular beam epitaxy of three-dimensional Dirac material Sr3PbO

Science.gov (United States)

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

2016-07-01

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

Synthesis and Self-Assembly of Chiral Cylindrical Molecular Complexes: Functional Heterogeneous Liquid-Solid Materials Formed by Helicene Oligomers

Directory of Open Access Journals (Sweden)

Nozomi Saito

2018-01-01

Full Text Available Chiral cylindrical molecular complexes of homo- and hetero-double-helices derived from helicene oligomers self-assemble in solution, providing functional heterogeneous liquid-solid materials. Gels and liotropic liquid crystals are formed by fibril self-assembly in solution; molecular monolayers and fibril films are formed by self-assembly on solid surfaces; gels containing gold nanoparticles emit light; silica nanoparticles aggregate and adsorb double-helices. Notable dynamics appears during self-assembly, including multistep self-assembly, solid surface catalyzed double-helix formation, sigmoidal and stairwise kinetics, molecular recognition of nanoparticles, discontinuous self-assembly, materials clocking, chiral symmetry breaking and homogeneous-heterogeneous transitions. These phenomena are derived from strong intercomplex interactions of chiral cylindrical molecular complexes.

Chemistry of high-energy materials

Energy Technology Data Exchange (ETDEWEB)

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

2011-07-01

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

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

Directory of Open Access Journals (Sweden)

Lyndon Jones

2012-01-01

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

Signal-Characteristic analysis with respect to backing material of PVDF-based high-frequency ultrasound for photoacoustic microscopy

Energy Technology Data Exchange (ETDEWEB)

Lee, Jun Su; Chang, Jin Ho [Dept. of Electronic Engineering, Sogang University, Seoul (Korea, Republic of)

2015-04-15

Photoacoustic microscopy is capable of providing high-resolution molecular images, and its spatial resolution is typically determined by ultrasonic transducers used to receive the photoacoustic signals. Therefore, ultrasonic transducers for photoacoustic microscopy (PAM) should have a high operating frequency, broad bandwidth, and high signal-reception efficiency. Polyvinylidene fluoride (PVDF) is a suitable material. To take full advantage of this material, the selection of the backing material is crucial, as it influences the center frequency and bandwidth of the transducer. Therefore, we experimentally determined the most suitable backing material among EPO-TEK 301, E-Solder 3022, and RTV. For this, three PVDF high-frequency single-element transducers were fabricated with each backing material. The center frequency and -6 dB bandwidth of each transducer were ascertained by a pulse-echo test. The spatial resolution of each transducer was examined using wire-target images. The experimental results indicated that EPO-TEK 301 is the most suitable backing material for a PAM transducer. This material provides the highest signal magnitude and a reasonable bandwidth because a large portion of the energy propagates toward the front medium, and the PVDF resonates in the half-wave mode.

Molecular Beam Epitaxy Growth of High Crystalline Quality LiNbO3

Science.gov (United States)

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

2016-12-01

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

New concepts for molecular magnets

Science.gov (United States)

Pilawa, Bernd

1999-03-01

Miller and Epstein (1994) define molecular magnets as magnetic materials which are prepared by the low-temperature methods of the preparative chemistry. This definition includes molecular crystals of neutral radicals, radical salts and charge transfer complexes as well as metal complexes and polymers with unpaired spins (Dormann 1995). The challenge of molecular magnets consists in tailoring magnetic properties by specific modifications of the molecular units. The combination of magnetism with mechanical or electrical properties of molecular compounds promise materials of high technical interest (Gatteschi 1994a and 1994b, Möhwald 1996) and both the chemical synthesis of new molecular materials with magnetic properties as well as the physical investigation and explanation of these properties is important, in order to achieve any progress. This work deals with the physical characterization of the magnetic properties of molecular materials. It is organized as follows. In the first part molecular crystals of neutral radicals are studied. After briefly discussing the general magnetic properties of these materials and after an overview over the physical principles of exchange interaction between organic radicals I focus on the interplay between the crystallographic structure and the magnetic properties of various derivatives of the verdazyl and nitronyl nitroxide radicals. The magnetic properties of metal complexes are the subject of the second part. After an overview over the experimental and theoretical tools which are used for the investigation of the magnetic properties I shortly discuss the exchange coupling of transition metal ions and the magnetic properties of complexes of two and three metal ions. Special emphasis is given to spin cluster compounds. Spin cluster denote complexes of many magnetic ions. They are attractive as building blocks of molecular magnets as well as magnetic model compounds for the study of spin frustration, molecular super

High-entropy alloys as high-temperature thermoelectric materials

Energy Technology Data Exchange (ETDEWEB)

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

2015-11-14

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

High Thermal Conductivity Materials

CERN Document Server

Shinde, Subhash L

2006-01-01

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

Accelerating the design of biomimetic materials by integrating RNA-seq with proteomics and materials science.

Science.gov (United States)

Guerette, Paul A; Hoon, Shawn; Seow, Yiqi; Raida, Manfred; Masic, Admir; Wong, Fong T; Ho, Vincent H B; Kong, Kiat Whye; Demirel, Melik C; Pena-Francesch, Abdon; Amini, Shahrouz; Tay, Gavin Z; Ding, Dawei; Miserez, Ali

2013-10-01

Efforts to engineer new materials inspired by biological structures are hampered by the lack of genomic data from many model organisms studied in biomimetic research. Here we show that biomimetic engineering can be accelerated by integrating high-throughput RNA-seq with proteomics and advanced materials characterization. This approach can be applied to a broad range of systems, as we illustrate by investigating diverse high-performance biological materials involved in embryo protection, adhesion and predation. In one example, we rapidly engineer recombinant squid sucker ring teeth proteins into a range of structural and functional materials, including nanopatterned surfaces and photo-cross-linked films that exceed the mechanical properties of most natural and synthetic polymers. Integrating RNA-seq with proteomics and materials science facilitates the molecular characterization of natural materials and the effective translation of their molecular designs into a wide range of bio-inspired materials.

High-Performance First-Principles Molecular Dynamics for Predictive Theory and Modeling

Energy Technology Data Exchange (ETDEWEB)

Gygi, Francois [Univ. of California, Davis, CA (United States). Dept. of Computer Science; Galli, Giulia [Univ. of Chicago, IL (United States); Schwegler, Eric [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2017-12-03

This project focused on developing high-performance software tools for First-Principles Molecular Dynamics (FPMD) simulations, and applying them in investigations of materials relevant to energy conversion processes. FPMD is an atomistic simulation method that combines a quantum-mechanical description of electronic structure with the statistical description provided by molecular dynamics (MD) simulations. This reliance on fundamental principles allows FPMD simulations to provide a consistent description of structural, dynamical and electronic properties of a material. This is particularly useful in systems for which reliable empirical models are lacking. FPMD simulations are increasingly used as a predictive tool for applications such as batteries, solar energy conversion, light-emitting devices, electro-chemical energy conversion devices and other materials. During the course of the project, several new features were developed and added to the open-source Qbox FPMD code. The code was further optimized for scalable operation of large-scale, Leadership-Class DOE computers. When combined with Many-Body Perturbation Theory (MBPT) calculations, this infrastructure was used to investigate structural and electronic properties of liquid water, ice, aqueous solutions, nanoparticles and solid-liquid interfaces. Computing both ionic trajectories and electronic structure in a consistent manner enabled the simulation of several spectroscopic properties, such as Raman spectra, infrared spectra, and sum-frequency generation spectra. The accuracy of the approximations used allowed for direct comparisons of results with experimental data such as optical spectra, X-ray and neutron diffraction spectra. The software infrastructure developed in this project, as applied to various investigations of solids, liquids and interfaces, demonstrates that FPMD simulations can provide a detailed, atomic-scale picture of structural, vibrational and electronic properties of complex systems

Approaches for Making High Performance Polymer Materials from Commodity Polymers

Institute of Scientific and Technical Information of China (English)

Xu Xi

2004-01-01

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

High-Capacity, High-Voltage Composite Oxide Cathode Materials

Science.gov (United States)

Hagh, Nader M.

2015-01-01

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

Supplementary Material for Finding the Stable Structures of N1-xWX with an Ab-initio High-Throughput Approach

Science.gov (United States)

2015-05-08

Supplementary material for “Finding the stable structures of N1−xWX with an ab - initio high-throughput approach” Michael J. Mehl∗ Center for...AND SUBTITLE Supplementary Material for ’Finding the Stable Structures of N1-xWX with an ab - initio High-throughput Approach’ 5a. CONTRACT NUMBER 5b...and J. Hafner, Ab initio molecular dynamics for open-shell transition metals, Phys. Rev. B 48, 13115–13118 (1993). 2 G. Kresse and J. Hafner, Ab initio

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

International Nuclear Information System (INIS)

Fuzail, M.

2011-01-01

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

Molecular gas in dusty high-redshift galaxies

Science.gov (United States)

Sharon, Chelsea Electra

2013-12-01

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

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-02-15

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

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

Science.gov (United States)

Davis, Chuck; Dorn, Claudia

2000-01-01

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

High Temperature Materials Laboratory (HTML)

Data.gov (United States)

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

Vanadium based materials as electrode materials for high performance supercapacitors

Science.gov (United States)

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

2016-10-01

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

Sintering of ultra high molecular weight polyethylene

Indian Academy of Sciences (India)

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

Sticking efficiency of nanoparticles in high-velocity collisions with various target materials

International Nuclear Information System (INIS)

Reissaus, Philipp; Waldemarsson, Tomas; Blum, Juergen; Clement, Dominik; Llamas, Isabel; Mutschke, Harald; Giovane, Frank

2006-01-01

In order to find reliable collector surfaces for the Mesospheric Aerosol - Genesis, Interaction and Composition (MAGIC) sounding rocket experiment, intended to collect atmospheric nanoparticles, the sticking efficiency of nanoparticles was measured on several targets of different materials. The nanoparticles were generated by a molecular beam apparatus in Jena, Germany, by laser ablation (Al 2 O 3 particles, diameter 5-50 nm) and by laser pyrolysis (carbon particles, diameter 10-20 nm). In a vacuum environment (>10 -5 mbar) the particles condensed from the gas phase, formed a particle beam, and were accelerated to ∼∼1 km/s. The sticking efficiency on the target materials carbon, gold and grease was measured by a microbalance. Results demonstrate moderate to high sticking probabilities. Thus, the capture and retrieval of atmospheric nanoparticles was found to be quantitatively feasible

Ionizing radiation effect study by electron beam on ultra high molecular weight polyethylene virgin and recycled industrial

International Nuclear Information System (INIS)

Rosario, Salmo Cordeiro do

2006-01-01

Ultra High Molecular Weight Polyethylene (UHMWPE) is an engineering plastic which has several applications, chiefly, in specific areas of the industry and medicine. UHMWPE can be even for other applications such as: port fenders, current guide, bucket coating, silos and gutters, plugs, pulleys and surgical prosthesis. This range of applications is due to the excellent technical characteristics that this material owns, such as; high resistance to wear, high resistance to impact, anti-adherence, non toxic, excellent chemical resistance, low specific weight, easy mill processing, and high resistance to fatigue. The UHMWPE type used in this work were UTEC 3041 and UTEC 6541 of the Braskem. The recycling process of UHMWPE raised much interest, because the utilization of this raw material grew over 600% in the last decade, becoming one of the most used engineering plastics for attainment of mill processed parts after polyamide. As the utilization of this polymer in the manufacturing of parts for machinery has grown, its waste is very big, because the rest of this material is thrown out, usually not being reused. The goal of this work is to recycle the UHMWPE UTEC 3041 and study the properties of this recycled and virgin material and compare the results between both with these materials submitted to different radiation dose. (author)

A novel molecularly imprinted material based on magnetic halloysite nanotubes for rapid enrichment of 2,4-dichlorophenoxyacetic acid in water

International Nuclear Information System (INIS)

Zhong, Shian; Zhou, Chengyun; Zhang, Xiaona; Zhou, Hui; Li, Hui; Zhu, Xiaohong; Wang, Yan

2014-01-01

Graphical abstract: - Highlights: • Successful preparation of a novel type of magnetic halloysite molecularly imprinted material. • Rapid enrichment for 2,4-dichlorophenoxyacetic acid in water. • This material possesses high adsorption capacity and specific recognition to 2,4-dichlorophenoxyacetic acid. • Magnetic halloysite were synthesized by co-precipitation method. - Abstract: A new type of magnetic halloysite nanotubes molecularly imprinted polymer (MHNTs@MIP) based on halloysite nanotubes (HNTs) with embedded magnetic nanoparticles was introduced in this study. MHNTs@MIP was prepared through surface imprinting technology, using 2,4-dichlorophenoxyacetic acid (2,4-D) as a template, 4-vinylpyridine as the monomer, divinylbenzene as cross-linking agents, and 2,2-azodiisobutyronitrile as initiator. MHNTs@MIP was characterized by Fourier Transform Infrared Spectrometer, transmission electron microscopy, X-ray diffraction, and vibrating sample magnetometer. MHNTs@MIP exhibited rapid and reliable analysis with supermagnetic properties, as well as repeated use and template-specific recognition. The adsorption capacity of magnetic halloysite nanotubes non-imprinted polymer (MHNTs@NIP) and MHNTs@MIP was 10.3 mg/g and 35.2 mg/g, respectively. In the detailed discussion on specific selectivity, MHNTs@MIP can be applied as an adsorbent for sample pretreatment extraction and obtain high recoveries of about 85–94%. After extraction, high-performance liquid chromatography was used to detect 2,4-D residue in water

A novel molecularly imprinted material based on magnetic halloysite nanotubes for rapid enrichment of 2,4-dichlorophenoxyacetic acid in water

Energy Technology Data Exchange (ETDEWEB)

Zhong, Shian; Zhou, Chengyun; Zhang, Xiaona [School of Chemistry and Chemical Engineering, Central South University, Changsha 410083 (China); Zhou, Hui [Cancer Hospital of Xiangya Medical College, Central South University, Changsha 410013 (China); Li, Hui; Zhu, Xiaohong [School of Chemistry and Chemical Engineering, Central South University, Changsha 410083 (China); Wang, Yan, E-mail: yanwangcsu@163.com [School of Chemistry and Chemical Engineering, Central South University, Changsha 410083 (China)

2014-07-15

Graphical abstract: - Highlights: • Successful preparation of a novel type of magnetic halloysite molecularly imprinted material. • Rapid enrichment for 2,4-dichlorophenoxyacetic acid in water. • This material possesses high adsorption capacity and specific recognition to 2,4-dichlorophenoxyacetic acid. • Magnetic halloysite were synthesized by co-precipitation method. - Abstract: A new type of magnetic halloysite nanotubes molecularly imprinted polymer (MHNTs@MIP) based on halloysite nanotubes (HNTs) with embedded magnetic nanoparticles was introduced in this study. MHNTs@MIP was prepared through surface imprinting technology, using 2,4-dichlorophenoxyacetic acid (2,4-D) as a template, 4-vinylpyridine as the monomer, divinylbenzene as cross-linking agents, and 2,2-azodiisobutyronitrile as initiator. MHNTs@MIP was characterized by Fourier Transform Infrared Spectrometer, transmission electron microscopy, X-ray diffraction, and vibrating sample magnetometer. MHNTs@MIP exhibited rapid and reliable analysis with supermagnetic properties, as well as repeated use and template-specific recognition. The adsorption capacity of magnetic halloysite nanotubes non-imprinted polymer (MHNTs@NIP) and MHNTs@MIP was 10.3 mg/g and 35.2 mg/g, respectively. In the detailed discussion on specific selectivity, MHNTs@MIP can be applied as an adsorbent for sample pretreatment extraction and obtain high recoveries of about 85–94%. After extraction, high-performance liquid chromatography was used to detect 2,4-D residue in water.

Chemical modification of high molecular weight polyethylene through gamma radiation for biomaterials applications; Modificacao quimica de polietileno de alto peso molecular atraves de radiacao gama para aplicacao em biomateriais

Energy Technology Data Exchange (ETDEWEB)

Raposo, Matheus P.; Rocha, Marisa C.G., E-mail: matheusmerlim@hotmail.com [Universidade Estado do Rio de Janeiro (UERJ), Nova Friburgo, RJ (Brazil). Instituto Politecnico

2015-07-01

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

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

Directory of Open Access Journals (Sweden)

Shuo Wang

2013-09-01

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

Conducting single-molecule magnet materials.

Science.gov (United States)

Cosquer, Goulven; Shen, Yongbing; Almeida, Manuel; Yamashita, Masahiro

2018-05-11

Multifunctional molecular materials exhibiting electrical conductivity and single-molecule magnet (SMM) behaviour are particularly attractive for electronic devices and related applications owing to the interaction between electronic conduction and magnetization of unimolecular units. The preparation of such materials remains a challenge that has been pursued by a bi-component approach of combination of SMM cationic (or anionic) units with conducting networks made of partially oxidized (or reduced) donor (or acceptor) molecules. The present status of the research concerning the preparation of molecular materials exhibiting SMM behaviour and electrical conductivity is reviewed, describing the few molecular compounds where both SMM properties and electrical conductivity have been observed. The evolution of this research field through the years is discussed. The first reported compounds are semiconductors in spite being able to present relatively high electrical conductivity, and the SMM behaviour is observed at low temperatures where the electrical conductivity of the materials is similar to that of an insulator. During the recent years, a breakthrough has been achieved with the coexistence of high electrical conductivity and SMM behaviour in a molecular compound at the same temperature range, but so far without evidence of a synergy between these properties. The combination of high electrical conductivity with SMM behaviour requires not only SMM units but also the regular and as far as possible uniform packing of partially oxidized molecules, which are able to provide a conducting network.

1982 Annual status report: high-temperature materials

International Nuclear Information System (INIS)

Van de Voorde, M.

1983-01-01

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

Facility for low-temperature spin-polarized-scanning tunneling microscopy studies of magnetic/spintronic materials prepared in situ by nitride molecular beam epitaxy.

Science.gov (United States)

Lin, Wenzhi; Foley, Andrew; Alam, Khan; Wang, Kangkang; Liu, Yinghao; Chen, Tianjiao; Pak, Jeongihm; Smith, Arthur R

2014-04-01

Based on the interest in, as well as exciting outlook for, nitride semiconductor based structures with regard to electronic, optoelectronic, and spintronic applications, it is compelling to investigate these systems using the powerful technique of spin-polarized scanning tunneling microscopy (STM), a technique capable of achieving magnetic resolution down to the atomic scale. However, the delicate surfaces of these materials are easily corrupted by in-air transfers, making it unfeasible to study them in stand-alone ultra-high vacuum STM facilities. Therefore, we have carried out the development of a hybrid system including a nitrogen plasma assisted molecular beam epitaxy/pulsed laser epitaxy facility for sample growth combined with a low-temperature, spin-polarized scanning tunneling microscope system. The custom-designed molecular beam epitaxy growth system supports up to eight sources, including up to seven effusion cells plus a radio frequency nitrogen plasma source, for epitaxially growing a variety of materials, such as nitride semiconductors, magnetic materials, and their hetero-structures, and also incorporating in situ reflection high energy electron diffraction. The growth system also enables integration of pulsed laser epitaxy. The STM unit has a modular design, consisting of an upper body and a lower body. The upper body contains the coarse approach mechanism and the scanner unit, while the lower body accepts molecular beam epitaxy grown samples using compression springs and sample skis. The design of the system employs two stages of vibration isolation as well as a layer of acoustic noise isolation in order to reduce noise during STM measurements. This isolation allows the system to effectively acquire STM data in a typical lab space, which during its construction had no special and highly costly elements included, (such as isolated slabs) which would lower the environmental noise. The design further enables tip exchange and tip coating without

Facility for low-temperature spin-polarized-scanning tunneling microscopy studies of magnetic/spintronic materials prepared in situ by nitride molecular beam epitaxy

Energy Technology Data Exchange (ETDEWEB)

Lin, Wenzhi; Foley, Andrew; Alam, Khan; Wang, Kangkang; Liu, Yinghao; Chen, Tianjiao; Pak, Jeongihm; Smith, Arthur R., E-mail: smitha2@ohio.edu [Department of Physics and Astronomy, Nanoscale and Quantum Phenomena Institute, Ohio University, Athens, Ohio 45701 (United States)

2014-04-15

Based on the interest in, as well as exciting outlook for, nitride semiconductor based structures with regard to electronic, optoelectronic, and spintronic applications, it is compelling to investigate these systems using the powerful technique of spin-polarized scanning tunneling microscopy (STM), a technique capable of achieving magnetic resolution down to the atomic scale. However, the delicate surfaces of these materials are easily corrupted by in-air transfers, making it unfeasible to study them in stand-alone ultra-high vacuum STM facilities. Therefore, we have carried out the development of a hybrid system including a nitrogen plasma assisted molecular beam epitaxy/pulsed laser epitaxy facility for sample growth combined with a low-temperature, spin-polarized scanning tunneling microscope system. The custom-designed molecular beam epitaxy growth system supports up to eight sources, including up to seven effusion cells plus a radio frequency nitrogen plasma source, for epitaxially growing a variety of materials, such as nitride semiconductors, magnetic materials, and their hetero-structures, and also incorporating in situ reflection high energy electron diffraction. The growth system also enables integration of pulsed laser epitaxy. The STM unit has a modular design, consisting of an upper body and a lower body. The upper body contains the coarse approach mechanism and the scanner unit, while the lower body accepts molecular beam epitaxy grown samples using compression springs and sample skis. The design of the system employs two stages of vibration isolation as well as a layer of acoustic noise isolation in order to reduce noise during STM measurements. This isolation allows the system to effectively acquire STM data in a typical lab space, which during its construction had no special and highly costly elements included, (such as isolated slabs) which would lower the environmental noise. The design further enables tip exchange and tip coating without

Facility for low-temperature spin-polarized-scanning tunneling microscopy studies of magnetic/spintronic materials prepared in situ by nitride molecular beam epitaxy

International Nuclear Information System (INIS)

Lin, Wenzhi; Foley, Andrew; Alam, Khan; Wang, Kangkang; Liu, Yinghao; Chen, Tianjiao; Pak, Jeongihm; Smith, Arthur R.

2014-01-01

Based on the interest in, as well as exciting outlook for, nitride semiconductor based structures with regard to electronic, optoelectronic, and spintronic applications, it is compelling to investigate these systems using the powerful technique of spin-polarized scanning tunneling microscopy (STM), a technique capable of achieving magnetic resolution down to the atomic scale. However, the delicate surfaces of these materials are easily corrupted by in-air transfers, making it unfeasible to study them in stand-alone ultra-high vacuum STM facilities. Therefore, we have carried out the development of a hybrid system including a nitrogen plasma assisted molecular beam epitaxy/pulsed laser epitaxy facility for sample growth combined with a low-temperature, spin-polarized scanning tunneling microscope system. The custom-designed molecular beam epitaxy growth system supports up to eight sources, including up to seven effusion cells plus a radio frequency nitrogen plasma source, for epitaxially growing a variety of materials, such as nitride semiconductors, magnetic materials, and their hetero-structures, and also incorporating in situ reflection high energy electron diffraction. The growth system also enables integration of pulsed laser epitaxy. The STM unit has a modular design, consisting of an upper body and a lower body. The upper body contains the coarse approach mechanism and the scanner unit, while the lower body accepts molecular beam epitaxy grown samples using compression springs and sample skis. The design of the system employs two stages of vibration isolation as well as a layer of acoustic noise isolation in order to reduce noise during STM measurements. This isolation allows the system to effectively acquire STM data in a typical lab space, which during its construction had no special and highly costly elements included, (such as isolated slabs) which would lower the environmental noise. The design further enables tip exchange and tip coating without

Feasibility of high-resolution continuum source molecular absorption spectrometry in flame and furnace for sulphur determination in petroleum products

Science.gov (United States)

Kowalewska, Zofia

2011-07-01

For the first time, high-resolution molecular absorption spectrometry with a high-intensity xenon lamp as radiation source has been applied for the determination of sulphur in crude oil and petroleum products. The samples were analysed as xylene solutions using vaporisation in acetylene-air flame or in an electrothermally heated graphite furnace. The sensitive rotational lines of the CS molecule, belonging to the ∆ν = 0 vibrational sequence within the electronic transition X 1∑ + → A 1П, were applied. For graphite furnace molecular absorption spectrometry, the Pd + Mg organic modifier was selected. Strong interactions with Pd atoms enable easier decomposition of sulphur-containing compounds, likely through the temporal formation of Pd xS y molecules. At the 258.056 nm line, with the wavelength range covering central pixel ± 5 pixels and with application of interactive background correction, the detection limit was 14 ng in graphite furnace molecular absorption spectrometry and 18 mg kg -1 in flame molecular absorption spectrometry. Meanwhile, application of 2-points background correction found a characteristic mass of 12 ng in graphite furnace molecular absorption spectrometry and a characteristic concentration of 104 mg kg -1 in flame molecular absorption spectrometry. The range of application of the proposed methods turned out to be significantly limited by the properties of the sulphur compounds of interest. In the case of volatile sulphur compounds, which can be present in light petroleum products, severe difficulties were encountered. On the contrary, heavy oils and residues from distillation as well as crude oil could be analysed using both flame and graphite furnace vaporisation. The good accuracy of the proposed methods for these samples was confirmed by their mutual consistency and the results from analysis of reference samples (certified reference materials and home reference materials with sulphur content determined by X-ray fluorescence

Feasibility of high-resolution continuum source molecular absorption spectrometry in flame and furnace for sulphur determination in petroleum products

Energy Technology Data Exchange (ETDEWEB)

Kowalewska, Zofia, E-mail: zofia.kowalewska@obr.pl

2011-07-15

For the first time, high-resolution molecular absorption spectrometry with a high-intensity xenon lamp as radiation source has been applied for the determination of sulphur in crude oil and petroleum products. The samples were analysed as xylene solutions using vaporisation in acetylene-air flame or in an electrothermally heated graphite furnace. The sensitive rotational lines of the CS molecule, belonging to the {Delta}{nu} = 0 vibrational sequence within the electronic transition X{sup 1}{Sigma}{sup +} {yields} A{sup 1}{Pi}, were applied. For graphite furnace molecular absorption spectrometry, the Pd + Mg organic modifier was selected. Strong interactions with Pd atoms enable easier decomposition of sulphur-containing compounds, likely through the temporal formation of Pd{sub x}S{sub y} molecules. At the 258.056 nm line, with the wavelength range covering central pixel {+-} 5 pixels and with application of interactive background correction, the detection limit was 14 ng in graphite furnace molecular absorption spectrometry and 18 mg kg{sup -1} in flame molecular absorption spectrometry. Meanwhile, application of 2-points background correction found a characteristic mass of 12 ng in graphite furnace molecular absorption spectrometry and a characteristic concentration of 104 mg kg{sup -1} in flame molecular absorption spectrometry. The range of application of the proposed methods turned out to be significantly limited by the properties of the sulphur compounds of interest. In the case of volatile sulphur compounds, which can be present in light petroleum products, severe difficulties were encountered. On the contrary, heavy oils and residues from distillation as well as crude oil could be analysed using both flame and graphite furnace vaporisation. The good accuracy of the proposed methods for these samples was confirmed by their mutual consistency and the results from analysis of reference samples (certified reference materials and home reference materials with

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

Energy Technology Data Exchange (ETDEWEB)

Sanchez-Vergara, M.E. [Coordinacion de Ingenieria Mecatronica. Escuela de Ingenieria, Universidad Anahuac del Norte. Avenida Lomas de la Anahuac s/n, Col. Lomas Anahuac, 52786, Huixquilucan (Mexico)], E-mail: elena.sanchez@anahuac.mx; Ortiz, A. [Instituto de Investigaciones en Materiales. Universidad Nacional Autonoma de Mexico. A. P. 70-360, 04510, Mexico, DF (Mexico); Alvarez-Toledano, C.; Moreno, A. [Instituto de Quimica, Universidad Nacional Autonoma de Mexico. Circuito Exterior, Ciudad Universitaria, 04510, Mexico, DF (Mexico); Alvarez, J.R. [Instituto Tecnologico y de Estudios Superiores de Monterrey, Campus Ciudad de Mexico. Calle del Puente 222, Col. Ejidos de Huipulco, 14380, Mexico, DF (Mexico)

2008-07-31

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

Ultra-High Molecular Weight Polyethylene: Influence of the Chemical, Physical and Mechanical Properties on the Wear Behavior. A Review

Directory of Open Access Journals (Sweden)

Pierangiola Bracco

2017-07-01

Full Text Available Ultra-high molecular weight polyethylene (UHMWPE is the most common bearing material in total joint arthroplasty due to its unique combination of superior mechanical properties and wear resistance over other polymers. A great deal of research in recent decades has focused on further improving its performances, in order to provide durable implants in young and active patients. From “historical”, gamma-air sterilized polyethylenes, to the so-called first and second generation of highly crosslinked materials, a variety of different formulations have progressively appeared in the market. This paper reviews the structure–properties relationship of these materials, with a particular emphasis on the in vitro and in vivo wear performances, through an analysis of the existing literature.

Highly Surface-Active Ca(OH)2 Monolayer as a CO2 Capture Material.

Science.gov (United States)

Özçelik, V Ongun; Gong, Kai; White, Claire E

2018-03-14

Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO 2 can play a crucial role in solving this challenge. Here, we show that reducing the dimensionality of bulk crystalline portlandite results in a stable monolayer material, named portlandene, that is highly effective at capturing CO 2 . On the basis of theoretical analysis comprised of ab initio quantum mechanical calculations and force-field molecular dynamics simulations, we show that this single-layer phase is robust and maintains its stability even at high temperatures. The chemical activity of portlandene is seen to further increase upon defect engineering of its surface using vacancy sites. Defect-containing portlandene is capable of separating CO and CO 2 from a syngas (CO/CO 2 /H 2 ) stream, yet is inert to water vapor. This selective behavior and the associated mechanisms have been elucidated by examining the electronic structure, local charge distribution, and bonding orbitals of portlandene. Additionally, unlike conventional CO 2 capturing technologies, the regeneration process of portlandene does not require high temperature heat treatment because it can release the captured CO 2 by application of a mild external electric field, making portlandene an ideal CO 2 capturing material for both pre- and postcombustion processes.

Magnetismo Molecular (Molecular Magentism)

Energy Technology Data Exchange (ETDEWEB)

Reis, Mario S [Universidade Federal Fluminense, Brasil; Moreira Dos Santos, Antonio F [ORNL

2010-07-01

The new synthesis processes in chemistry open a new world of research, new and surprising materials never before found in nature can now be synthesized and, as a wonderful result, observed a series of physical phenomena never before imagined. Among these are many new materials the molecular magnets, the subject of this book and magnetic properties that are often reflections of the quantum behavior of these materials. Aside from the wonderful experience of exploring something new, the theoretical models that describe the behavior these magnetic materials are, in most cases, soluble analytically, which allows us to know in detail the physical mechanisms governing these materials. Still, the academic interest in parallel this subject, these materials have a number of properties that are promising to be used in technological devices, such as in computers quantum magnetic recording, magnetocaloric effect, spintronics and many other devices. This volume will journey through the world of molecular magnets, from the structural description of these materials to state of the art research.

Molecular evaluation of genetic variability of wheat elite breeding material

Directory of Open Access Journals (Sweden)

Brbaklić Ljiljana

2009-01-01

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

In situ synthesis of molecularly imprinted nanoparticles in porous support membranes using high-viscosity polymerization solvents.

Science.gov (United States)

Renkecz, Tibor; László, Krisztina; Horváth, Viola

2012-06-01

There is a growing need in membrane separations for novel membrane materials providing selective retention. Molecularly imprinted polymers (MIPs) are promising candidates for membrane functionalization. In this work, a novel approach is described to prepare composite membrane adsorbers incorporating molecularly imprinted microparticles or nanoparticles into commercially available macroporous filtration membranes. The polymerization is carried out in highly viscous polymerization solvents, and the particles are formed in situ in the pores of the support membrane. MIP particle composite membranes selective for terbutylazine were prepared and characterized by scanning electron microscopy and N₂ porosimetry. By varying the polymerization solvent microparticles or nanoparticles with diameters ranging from several hundred nanometers to 1 µm could be embedded into the support. The permeability of the membranes was in the range of 1000 to 20,000 Lm⁻²  hr⁻¹  bar⁻¹. The imprinted composite membranes showed high MIP/NIP (nonimprinted polymer) selectivity for the template in organic media both in equilibrium-rebinding measurements and in filtration experiments. The solid phase extraction of a mixture of the template, its analogs, and a nonrelated compound demonstrated MIP/NIP selectivity and substance selectivity of the new molecularly imprinted membrane. The synthesis technique offers a potential for the cost-effective production of selective membrane adsorbers with high capacity and high throughput. Copyright © 2012 John Wiley & Sons, Ltd.

Novel sponge-like molecularly imprinted mesoporous silica material for selective isolation of bisphenol A and its analogues from sediment extracts

International Nuclear Information System (INIS)

Yang, Jiajia; Li, Yun; Wang, Jincheng; Sun, Xiaoli; Shah, Syed Mazhar; Cao, Rong; Chen, Jiping

2015-01-01

Highlights: • Novel sponge-like molecularly imprinted mesoporous silica was synthesized. • Extraordinarily large specific surface area and highly interconnected 3-D porous network. • High specific adsorption capacity and fast adsorption kinetics for BPA. • Good class-selectivity and clean-up effect for bisphenols in sediment under SPE mode. • Good recoveries and sensitivity for bisphenols using the MISMS–SPE coupled with HPLC–DAD method. - Abstract: Bisphenol A (BPA) imprinted sponge mesoporous silica was synthesized using a combination of semi-covalent molecular imprinting and simple self-assembly process. The molecularly imprinted sponge mesoporous silica (MISMS) material obtained was characterized by FT-IR, scanning electron microscopy, transmission electron microscopy, and nitrogen adsorption–desorption measurements. The results show that the MISMS possessed a large specific surface area (850.55 m 2 g −1 ) and a highly interconnected 3-D porous network. As a result, the MISMS demonstrated a superior specific adsorption capacity of 169.22 μmol g −1 and fast adsorption kinetics (reaching equilibrium within 3 min) for BPA. Good class selectivity for BPA and its analogues (bisphenol F, bisphenol B, bisphenol E and bisphenol AF) was also demonstrated by the sorption experiment. The MISMS as solid-phase extraction (SPE) material was then evaluated for isolation and clean-up of these bisphenols (BPs) from sediment samples. An accurate and sensitive analytical method based on the MISMS–SPE coupled with HPLC–DAD has been successfully established for simultaneous determination of five BPs in river sediments with detection limits of 0.43–0.71 ng g −1 dry weight (dw). The recoveries of BPs for lyophilizated sediment samples at two spiking levels (50 and 500 ng g −1 dw for each BP) were in the range of 75.5–105.5% with RSD values below 7.5%

Novel sponge-like molecularly imprinted mesoporous silica material for selective isolation of bisphenol A and its analogues from sediment extracts

Energy Technology Data Exchange (ETDEWEB)

Yang, Jiajia [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Li, Yun; Wang, Jincheng [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China); Sun, Xiaoli [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Shah, Syed Mazhar [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China); Cao, Rong [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Chen, Jiping, E-mail: chenjp@dicp.ac.cn [Key Laboratory of Separation Sciences for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Road, Dalian 116023 (China)

2015-01-01

Highlights: • Novel sponge-like molecularly imprinted mesoporous silica was synthesized. • Extraordinarily large specific surface area and highly interconnected 3-D porous network. • High specific adsorption capacity and fast adsorption kinetics for BPA. • Good class-selectivity and clean-up effect for bisphenols in sediment under SPE mode. • Good recoveries and sensitivity for bisphenols using the MISMS–SPE coupled with HPLC–DAD method. - Abstract: Bisphenol A (BPA) imprinted sponge mesoporous silica was synthesized using a combination of semi-covalent molecular imprinting and simple self-assembly process. The molecularly imprinted sponge mesoporous silica (MISMS) material obtained was characterized by FT-IR, scanning electron microscopy, transmission electron microscopy, and nitrogen adsorption–desorption measurements. The results show that the MISMS possessed a large specific surface area (850.55 m{sup 2} g{sup −1}) and a highly interconnected 3-D porous network. As a result, the MISMS demonstrated a superior specific adsorption capacity of 169.22 μmol g{sup −1} and fast adsorption kinetics (reaching equilibrium within 3 min) for BPA. Good class selectivity for BPA and its analogues (bisphenol F, bisphenol B, bisphenol E and bisphenol AF) was also demonstrated by the sorption experiment. The MISMS as solid-phase extraction (SPE) material was then evaluated for isolation and clean-up of these bisphenols (BPs) from sediment samples. An accurate and sensitive analytical method based on the MISMS–SPE coupled with HPLC–DAD has been successfully established for simultaneous determination of five BPs in river sediments with detection limits of 0.43–0.71 ng g{sup −1} dry weight (dw). The recoveries of BPs for lyophilizated sediment samples at two spiking levels (50 and 500 ng g{sup −1} dw for each BP) were in the range of 75.5–105.5% with RSD values below 7.5%.

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-02-27

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

Hydrothermally stable molecular separation membranes from organically linked silica

Energy Technology Data Exchange (ETDEWEB)

Castricum, H.L.; Sah, A; Blank, D.H.A.; Ten Elshof, J.E. [Inorganic Materials Science, MESA Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Kreiter, R.; Vente, J.F. [ECN Energy Efficiency in the Industry, Petten (Netherlands)

2008-06-15

A highly hydrothermally stable microporous network material has been developed that can be applied in energy-efficient molecular sieving. The material was synthesized by employing organically bridged monomers in acid-catalysed sol-gel hydrolysis and condensation, and is composed of covalently bonded organic and inorganic moieties. Due to its hybrid nature, it withstands higher temperatures than organic polymers and exhibits high solvolytical and acid stability. A thin film membrane that was prepared with the hybrid material was found to be stable in the dehydration of n-butanol at 150C for almost two years. This membrane is the first that combines a high resistance against water at elevated temperatures with a high separation factor and permeance. It therefore has high potential for energy-efficient molecular separation under industrial conditions, including the dehydration of organic solvents. The organically bridged monomers induce increased toughness in the thin film layer. This suppresses hydrolysis of Si-O-Si network bonds and results in a high resistance towards stress-induced cracking. The large non-hydrolysable units thus remain well incorporated in the surrounding matrix such that the material combines high (pore) structural and mechanical stability. The sol mean particle size was found to be a viable parameter to tune the thickness of the membrane layer and thus optimize the separation performance. We anticipate that other hybrid organosilicas can be made in a similar fashion, to yield a whole new class of materials with superior molecular sieving properties and high hydrothermal stability.

Isotope separation using molecular gases and molecular lasers

International Nuclear Information System (INIS)

Jetter, H.

1975-01-01

Isotope separation using molecular gas and molecular lasers offers several advantages over the alternative method which uses dye lasers and atomic vapour. These advantages are the easy handling of the raw material, the big isotopic shift in the IR, the good efficiency of the laser and the chemical extraction of the excited isotopes. In the case of uranium difficulties arise from the great number of superimposed lines in the absorption band of the UF 6 molecule. Several of these absorption bands were measured using laser spectrometers with ultra-high resolution. The conditions for selective excitation were estimated. (orig.) [de

Platform for high temperature materials (PHiTEM)

International Nuclear Information System (INIS)

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

2007-01-01

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

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

Science.gov (United States)

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

2018-06-01

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

Recovering method for high level radioactive material

International Nuclear Information System (INIS)

Fukui, Toshiki

1998-01-01

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

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

International Nuclear Information System (INIS)

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

2003-01-01

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

Western blotting of high and low molecular weight proteins using heat.

Science.gov (United States)

Kurien, Biji T; Scofield, R Hal

2015-01-01

A method for the electrophoretic transfer of high and low molecular weight proteins to nitrocellulose membranes following sodium dodecyl sulfate (SDS) polyacrylamide gel is described here. The transfer was performed with heated (70-75 °C) normal transfer buffer from which methanol had been omitted. Complete transfer of high and low molecular weight antigens (molecular weight protein standards, a purified protein, and proteins from a human tissue extract) could be carried out in 10 min for a 7 % (0.75 mm) SDS polyacrylamide gel. For 10 and 12.5 % gels (0.75 mm) the corresponding time was 15 min. A complete transfer could be carried out in 20 min for 7, 10, and 12.5 % gels (1.5 mm gels). The permeability of the gel is increased by heat, such that the proteins trapped in the polyacrylamide gel matrix can be easily transferred to the membrane. The heat mediated transfer method was compared with a conventional transfer protocol, under similar conditions. The conventional method transferred minimal low molecular weight proteins while retaining most of the high molecular weight proteins in the gel. In summary, this procedure is particularly useful for the transfer of high molecular weight proteins, very rapid, and avoids the use of methanol.

Research and development project in fiscal 1988 for fundamental technologies for next generation industries. Achievement report on research and development on high crystallinity polymeric materials; 1988 nendo kokesshosei kobunshi zairyo no kenkyu kaihatsu seika hokokusho

Energy Technology Data Exchange (ETDEWEB)

NONE

1989-03-01

With an objective to realize structural materials characterized by light weight, high corrosion resistance and easy-to-process performance, research and development has been performed on high crystallinity polymeric materials. This paper summarizes the achievement in fiscal 1988. With regard to monophyletic materials, using thermotropic liquid crystal polyallylate as the object, researches were performed on optimization, polymerization, and elongation fluid orientation processing of the polymer chemical structures. In the polyphyletic materials, discussions were given on aromatic heterocyclic polymers as to the synthesizing process for PIBO expected of higher elasticity rate than with PIBT. Discussions were given on the phase transfer transient film making process for molecular composites for an attempt of enhancing performance of tapes and laminates. With regard to cross-linking materials, forming and improvements were discussed on heat hardening molecular composites of ionic/inorganic hybrid cross-linking polymer, modified ion cross-linking polymer, poly-ion complex, and diacetylene polymer. In addition, researches were performed on the high-density three-dimensional cross-linking process and inter-molecular reinforcement of mono-axially and highly oriented substances to obtain high elasticity forms. (NEDO)

Molecular simulation of adsorption and transport in hierarchical porous materials.

Science.gov (United States)

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

2013-06-25

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

Molecular Contamination Investigation Facility (MCIF) Capabilities

Science.gov (United States)

Soules, David M.

2013-01-01

This facility was used to guide the development of ASTM E 1559 center dot Multiple Quartz Crystal Microbalances (QCMs), large sample and spectral effects capability center dot Several instrumented, high vacuum chamber systems are used to evaluate the molecular outgassing characteristics of materials, flight components and other sensitive surfaces. Test materials for spacecraft/instrument selection center.Test flight components for acceptable molecular outgas levels center dot Determine time/temperature vacuum bake-out requirements center. Data used to set limits for use of materials and specific components center. Provide Input Data to Contamination Transport Models -Applied to numerous flight projects over the past 20 years.

Symposium on high temperature and materials chemistry

International Nuclear Information System (INIS)

1989-10-01

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

Symposium on high temperature and materials chemistry

Energy Technology Data Exchange (ETDEWEB)

1989-10-01

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

New highly efficient piezoceramic materials

International Nuclear Information System (INIS)

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

1993-01-01

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

High performance lignin-acrylonitrile polymer blend materials

Energy Technology Data Exchange (ETDEWEB)

Naskar, Amit K.; Tran, Chau D.

2017-11-14

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

Clinical and molecular features of high-grade osteosarcoma

NARCIS (Netherlands)

Anninga, Jakob Klaas

2013-01-01

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

Charged hydrogels for post-loading, release, and molecular imprinting of proteins

NARCIS (Netherlands)

Schillemans, J.P.|info:eu-repo/dai/nl/304835137

2010-01-01

Molecular imprinting is a technique to create template-shaped cavities in polymer matrices with memory of the template molecules, to be used in molecular recognition. Molecular imprinting of low molecular weight compounds is a well established technique used to create high affinity materials. On the

High temperature materials characterization

Science.gov (United States)

Workman, Gary L.

1990-01-01

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

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

Directory of Open Access Journals (Sweden)

Rogier Christophe

2009-04-01

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

Geometric and electronic structures of molecular ions from high energy collisions

International Nuclear Information System (INIS)

Groeneveld, K.O.

1983-01-01

This chapter examines the characteristics of heavy ion collision and of beam foil spectroscopy. It discusses the kinematic consequences of the high energies and presents results from ''Coulomb explosion'' and structure determination of molecular ions. It demonstrates that studies of molecular ions with accelerators can provide electronic and geometric structure information of molecules or molecular ions and points out that the understanding of the microscopic processes at such high energies is incomplete and needs further experimental and theoretical efforts

Investigating nanohybrid material based on 3D CNTs@Cu nanoparticle composite and imprinted polymer for highly selective detection of chloramphenicol.

Science.gov (United States)

Munawar, Anam; Tahir, Muhammad Ali; Shaheen, Ayesha; Lieberzeit, Peter A; Khan, Waheed S; Bajwa, Sadia Z

2018-01-15

Nanotechnology holds great promise for the fabrication of versatile materials that can be used as sensor platforms for the highly selective detection of analytes. In this research article we report a new nanohybrid material, where 3D imprinted nanostructures are constructed. First, copper nanoparticles are deposited on carbon nanotubes and then a hybrid structure is formed by coating molecularly imprinted polymer on 3D CNTs@Cu NPs; and a layer by layer assembly is achieved. SEM and AFM revealed the presence of Cu NPs (100-500nm) anchored along the whole length of CNTs, topped with imprinted layer. This material was applied to fabricate an electrochemical sensor to monitor a model veterinary drug, chloramphenicol. The high electron transfer ability and conductivity of the prepared material produced sensitive response, whereas, molecular imprinting produces selectivity towards drug detection. The sensor responses were found concentration dependent and the detection limit was calculated to be 10μM (S/N=3). Finally, we showed how changing the polymer composition, the extent of cross linking, and sensor layer thickness greatly affects the number of binding sites for the recognition of drug. This work paves the way to build variants of 3D imprinted materials for the detection of other kinds of biomolecules and antibiotics. Copyright © 2017 Elsevier B.V. All rights reserved.

Equation of state of dense plasmas: Orbital-free molecular dynamics as the limit of quantum molecular dynamics for high-Z elements

Energy Technology Data Exchange (ETDEWEB)

Danel, J.-F.; Blottiau, P.; Kazandjian, L.; Piron, R.; Torrent, M. [CEA, DAM, DIF, 91297 Arpajon (France)

2014-10-15

The applicability of quantum molecular dynamics to the calculation of the equation of state of a dense plasma is limited at high temperature by computational cost. Orbital-free molecular dynamics, based on a semiclassical approximation and possibly on a gradient correction, is a simulation method available at high temperature. For a high-Z element such as lutetium, we examine how orbital-free molecular dynamics applied to the equation of state of a dense plasma can be regarded as the limit of quantum molecular dynamics at high temperature. For the normal mass density and twice the normal mass density, we show that the pressures calculated with the quantum approach converge monotonically towards those calculated with the orbital-free approach; we observe a faster convergence when the orbital-free approach includes the gradient correction. We propose a method to obtain an equation of state reproducing quantum molecular dynamics results up to high temperatures where this approach cannot be directly implemented. With the results already obtained for low-Z plasmas, the present study opens the way for reproducing the quantum molecular dynamics pressure for all elements up to high temperatures.

High Molecular Weight Melanoidins from Coffee Brew

NARCIS (Netherlands)

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

2006-01-01

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

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.

Predictive Mechanical Characterization of Macro-Molecular Material Chemistry Structures of Cement Paste at Nano Scale - Two-phase Macro-Molecular Structures of Calcium Silicate Hydrate, Tri-Calcium Silicate, Di-Calcium Silicate and Calcium Hydroxide

Science.gov (United States)

Padilla Espinosa, Ingrid Marcela

Concrete is a hierarchical composite material with a random structure over a wide range of length scales. At submicron length scale the main component of concrete is cement paste, formed by the reaction of Portland cement clinkers and water. Cement paste acts as a binding matrix for the other components and is responsible for the strength of concrete. Cement paste microstructure contains voids, hydrated and unhydrated cement phases. The main crystalline phases of unhydrated cement are tri-calcium silicate (C3S) and di-calcium silicate (C2S), and of hydrated cement are calcium silicate hydrate (CSH) and calcium hydroxide (CH). Although efforts have been made to comprehend the chemical and physical nature of cement paste, studies at molecular level have primarily been focused on individual components. Present research focuses on the development of a method to model, at molecular level, and analysis of the two-phase combination of hydrated and unhydrated phases of cement paste as macromolecular systems. Computational molecular modeling could help in understanding the influence of the phase interactions on the material properties, and mechanical performance of cement paste. Present work also strives to create a framework for molecular level models suitable for potential better comparisons with low length scale experimental methods, in which the sizes of the samples involve the mixture of different hydrated and unhydrated crystalline phases of cement paste. Two approaches based on two-phase cement paste macromolecular structures, one involving admixed molecular phases, and the second involving cluster of two molecular phases are investigated. The mechanical properties of two-phase macromolecular systems of cement paste consisting of key hydrated phase CSH and unhydrated phases C3S or C2S, as well as CSH with the second hydrated phase CH were calculated. It was found that these cement paste two-phase macromolecular systems predicted an isotropic material behavior. Also

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

Science.gov (United States)

Lee, Wi Hyoung; Park, Jaesung; Sim, Sung Hyun; Lim, Soojin; Kim, Kwang S; Hong, Byung Hee; Cho, Kilwon

2011-03-30

Organic electronic devices that use graphene electrodes have received considerable attention because graphene is regarded as an ideal candidate electrode material. Transfer and lithographic processes during fabrication of patterned graphene electrodes typically leave polymer residues on the graphene surfaces. However, the impact of these residues on the organic semiconductor growth mechanism on graphene surface has not been reported yet. Here, we demonstrate that polymer residues remaining on graphene surfaces induce a stand-up orientation of pentacene, thereby controlling pentacene growth such that the molecular assembly is optimal for charge transport. Thus, pentacene field-effect transistors (FETs) using source/drain monolayer graphene electrodes with polymer residues show a high field-effect mobility of 1.2 cm(2)/V s. In contrast, epitaxial growth of pentacene having molecular assembly of lying-down structure is facilitated by π-π interaction between pentacene and the clean graphene electrode without polymer residues, which adversely affects lateral charge transport at the interface between electrode and channel. Our studies provide that the obtained high field-effect mobility in pentacene FETs using monolayer graphene electrodes arises from the extrinsic effects of polymer residues as well as the intrinsic characteristics of the highly conductive, ultrathin two-dimensional monolayer graphene electrodes.

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

KAUST Repository

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

2013-01-01

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

Radiation polymerization of acrylamide with super-high molecular weight in inverse emulsion

International Nuclear Information System (INIS)

Ye Qiang; Ge Xuewu; Xu Xiangling; Zhang Zhicheng

1998-01-01

The inverse emulsion polymerization of acrylamide has been studied with γ-ray initiation. Polyacrylamide with super high molecular weight over ten million (11 x 10 6 ), which is very important in application as flocculant, is obtained. In this work, some methods are taken to enhance the molecular weight as follows: (1) In order to prepare soluble polyacrylamide with super high molecular weight, the better conditions are: the emulsifier content is about 2% and the monomer concentration is about 20%∼24% in the composition of monomer emulsion, and the absorbed dose is about 500∼600 Gy. (2) Initiating with high dose rate and polymerizing with low dose rate can not only enhance the molecular weight of product, but also curtail the polymerizing time. (3) Stopping radiation when the conversion gets to about 10% and post-polymerizing outside the radiation source until the conversion gets to 82% can obtain polyacrylamide with super high molecular weight, and shorten the irradiation time as well

Deposition of molecular probes in heavy ion tracks

CERN Document Server

Esser, M

1999-01-01

By using polarized fluorescence techniques the physical properties of heavy ion tracks such as the dielectric number, molecular alignment and track radius can be traced by molecular fluorescence probes. Foils of poly(ethylene terephthalate) (PET) were used as a matrix for the ion tracks wherein fluorescence probes such as aminostyryl-derivatives can be incorporated using a suitable solvent, e.g. N,N'-dimethylformamide (DMF) as transport medium. The high sensitivity of fluorescence methods allowed the comparison of the probe properties in ion tracks with the virgin material. From the fluorescence Stokes shift the dielectric constants could be calculated, describing the dielectric surroundings of the molecular probes. The lower dielectric constant in the tracks gives clear evidence that there is no higher accommodation of the highly polar solvent DMF in the tracks compared with the virgin material. Otherwise the dielectric constant in the tracks should be higher than in the virgin material. The orientation of t...

Development of LTCC Materials with High Mechanical Strength

International Nuclear Information System (INIS)

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

2011-01-01

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

High-quality LaVO3 films as solar energy conversion material

International Nuclear Information System (INIS)

Zhang, Hai-Tian; Brahlek, Matthew; Ji, Xiaoyu; Lei, Shiming; Lapano, Jason

2017-01-01

Mott insulating oxides and their heterostructures have recently been identified as potential photovoltaic materials with favorable absorption properties and an intrinsic built-in electric field that can efficiently separate excited electron hole pairs. At the same time, they are predicted to overcome the Shockley-Queisser limit due to strong electron electron interaction present. Despite these premises a high concentration of defects commonly observed in Mott insulating films acting as recombination centers can derogate the photovoltaic conversion efficiency. With use of the self-regulated growth kinetics in hybrid molecular beam epitaxy, this obstacle can be overcome. High-quality, stoichiometric LaVO 3 films were grown with defect densities of in-gap states up to 2 orders of magnitude lower compared to the films in the literature, and a factor of 3 lower than LaVO 3 bulk single crystals. Photoconductivity measurements revealed a significant photoresponsivity increase as high as tenfold of stoichiometric LaVO 3 films compared to their nonstoichiometric counterparts. Furthermore, this work marks a critical step toward the realization of high-performance Mott insulator solar cells beyond conventional semiconductors.

Review of high Z materials for PSI applications

International Nuclear Information System (INIS)

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

1992-06-01

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

Laser additive manufacturing of high-performance materials

CERN Document Server

Gu, Dongdong

2015-01-01

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

High-Capacity Cathode Material with High Voltage for Li-Ion Batteries.

Science.gov (United States)

Shi, Ji-Lei; Xiao, Dong-Dong; Ge, Mingyuan; Yu, Xiqian; Chu, Yong; Huang, Xiaojing; Zhang, Xu-Dong; Yin, Ya-Xia; Yang, Xiao-Qing; Guo, Yu-Guo; Gu, Lin; Wan, Li-Jun

2018-03-01

Electrochemical energy storage devices with a high energy density are an important technology in modern society, especially for electric vehicles. The most effective approach to improve the energy density of batteries is to search for high-capacity electrode materials. According to the concept of energy quality, a high-voltage battery delivers a highly useful energy, thus providing a new insight to improve energy density. Based on this concept, a novel and successful strategy to increase the energy density and energy quality by increasing the discharge voltage of cathode materials and preserving high capacity is proposed. The proposal is realized in high-capacity Li-rich cathode materials. The average discharge voltage is increased from 3.5 to 3.8 V by increasing the nickel content and applying a simple after-treatment, and the specific energy is improved from 912 to 1033 Wh kg -1 . The current work provides an insightful universal principle for developing, designing, and screening electrode materials for high energy density and energy quality. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Theoretical molecular biophysics

CERN Document Server

Scherer, Philipp O J

2017-01-01

This book gives an introduction to molecular biophysics. It starts from material properties at equilibrium related to polymers, dielectrics and membranes. Electronic spectra are developed for the understanding of elementary dynamic processes in photosynthesis including proton transfer and dynamics of molecular motors. Since the molecular structures of functional groups of bio-systems were resolved, it has become feasible to develop a theory based on the quantum theory and statistical physics with emphasis on the specifics of the high complexity of bio-systems. This introduction to molecular aspects of the field focuses on solvable models. Elementary biological processes provide as special challenge the presence of partial disorder in the structure which does not destroy the basic reproducibility of the processes. Apparently the elementary molecular processes are organized in a way to optimize the efficiency. Learning from nature by means exploring the relation between structure and function may even help to b...

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

Science.gov (United States)

Sukharev, Maxim; Charron, Eric

2017-03-01

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

MALDI-TOF mass spectrometry imaging reveals molecular level changes in ultrahigh molecular weight polyethylene joint implants in correlation with lipid adsorption.

Science.gov (United States)

Fröhlich, Sophie M; Archodoulaki, Vasiliki-Maria; Allmaier, Günter; Marchetti-Deschmann, Martina

2014-10-07

Ultrahigh molecular weight polyethylene (PE-UHMW), a material with high biocompatibility and excellent mechanical properties, is among the most commonly used materials for acetabular cup replacement in artificial joint systems. It is assumed that the interaction with synovial fluid in the biocompartment leads to significant changes relevant to material failure. In addition to hyaluronic acid, lipids are particularly relevant for lubrication in an articulating process. This study investigates synovial lipid adsorption on two different PE-UHMW materials (GUR-1050 and vitamin E-doped) in an in vitro model system by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry imaging (MSI). Lipids were identified by high performance thin layer chromatography (HP-TLC) and tandem mass spectrometry (MS/MS) analysis, with an analytical focus on phospholipids and cholesterol, both being species of high importance for lubrication. Scanning electron microscopy (SEM) analysis was applied in the study to correlate molecular information with PE-UHMW material qualities. It is demonstrated that lipid adsorption preferentially occurs in rough or oxidized polymer regions. Polymer modifications were colocalized with adsorbed lipids and found with high density in regions identified by SEM. Explanted, the in vivo polymer material showed comparable and even more obvious polymer damage and lipid adsorption when compared with the static in vitro model. A three-dimensional reconstruction of MSI data from consecutive PE-UHMW slices reveals detailed information about the diffusion process of lipids in the acetabular cup and provides, for the first time, a promising starting point for future studies correlating molecular information with commonly used techniques for material analysis (e.g., Fourier-transform infrared spectroscopy, nanoindentation).

Research and development of basic technologies for next-generation industry. Ultimate evaluation report on research and development of highly crystalline polymeric material; Jisedai sangyo kiban gijutsu kenkyu kaihatsu. Kokesshosei kobunshi zairyo saishu kenkyu kaihatsu hyoka

Energy Technology Data Exchange (ETDEWEB)

NONE

1991-05-01

Basic technologies are developed involving highly crystalline polymeric materials comparable to metals in dynamic property even when used singly. The aim is to expand the application scope of polymeric materials including those designed as structural materials so that their light weight, high resistance to corrosion, and excellent machinability may be utilized in various fields. Target performance includes an elastic modulus under bending force of 100GPa or more in anisotropic materials and 50GPa or more in isotropic materials, a linear expansion coefficient of 5 times 10{sup -5}/degrees C or less, and a thermal deformation temperature of 180 degrees C or more. Tasks faced in relation to film or molded articles of anisotropic materials are the rigid molecular design, molding method including molecular orientation control, and molecular complex technology; and, in isotropic materials, the strengthening of interaction between molecules, establishment of molding methods, and equipping materials with high machinability. After a 10-year/3-phase development endeavors, the initially intended goals are sufficiently achieved. To be mentioned are achievements involving the generation of multidimensionally bound diacetylene polymeric crystals, higher elastic modulus and moldability provided to polyarylate materials, magnetic field orientation, ultrahigh-elasticity layered body, and organic-inorganic ionically bonded complex material, etc. (NEDO)

Inherent N,O-containing carbon frameworks as electrode materials for high-performance supercapacitors.

Science.gov (United States)

Hu, Fangyuan; Wang, Jinyan; Hu, Shui; Li, Linfei; Wang, Gang; Qiu, Jieshan; Jian, Xigao

2016-09-15

N,O-Containing micropore-dominated materials have been developed successfully via temperature-dependent cross-linking of 4,4'-(dioxo-diphenyl-2,3,6,7-tetraazaanthracenediyl)dibenzonitrile (DPDN) monomers. By employing a molecular engineering strategy, we have designed and synthesized a series of porous heteroatom-containing carbon frameworks (PHCFs), in which nitrogen and oxygen heteroatoms are distributed homogeneously throughout the whole framework at the atomic level, which can ensure the stability of its electrical properties. The as-made PHCFs@550 exhibits a high specific capacitance of 378 F g -1 , with an excellent long cycling life, including excellent cycling stability (capacitance retention of ca. 120% over 20 000 cycles). Moreover, the successful preparation of PHCFs provides new insights for the fabrication of nitrogen and oxygen-containing electrode materials from readily available components via a facile route.

Laser-induced blurring of molecular structure information in high harmonic spectroscopy

DEFF Research Database (Denmark)

Risoud, Francois; Leveque, Camille; Labeye, Marie

2017-01-01

High harmonic spectroscopy gives access to molecular structure with Angstrom resolution. Such information is encoded in the destructive interferences occurring between the harmonic emissions from the different parts of the molecule. By solving the time-dependent Schrodinger equation, either....... These findings have important consequences for molecular imaging and orbital tomography using high harmonic spectroscopy....

High-latitude molecular clouds and infrared cirrus

International Nuclear Information System (INIS)

Vries, H.W. de.

1988-01-01

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

High temperature materials; Materiaux a hautes temperatures

Energy Technology Data Exchange (ETDEWEB)

NONE

2003-07-01

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

Molecular symmetry and spectroscopy

CERN Document Server

Bunker, Philip; Jensen, Per

2006-01-01

The first edition, by P.R. Bunker, published in 1979, remains the sole textbook that explains the use of the molecular symmetry group in understanding high resolution molecular spectra. Since 1979 there has been considerable progress in the field and a second edition is required; the original author has been joined in its writing by Per Jensen. The Material of the first edition has been reorganized and much has been added. The molecular symmetry group is now introduced early on, and the explanation of how to determine nuclear spin statistical weights has been consolidated in one chapter, after groups, symmetry groups, character tables and the Hamiltonian have been introduced. A description of the symmetry in the three-dimensional rotation group K(spatial), irreducible spherical tensor operators, and vector coupling coefficients is now included. The chapters on energy levels and selection rules contain a great deal of material that was not in the first edition (much of it was undiscovered in 1979), concerning ...

Solution Processed Organic Photovoltaic Cells Using D-A-D-A-D Type Small Molecular Donor Materials with Benzodithiophene and Diketopyrrolopyrrole Units.

Science.gov (United States)

Park, Sangman; Nam, So Yeon; Suh, Dong Hack; Lee, Jaemin; Lee, Changjin; Yoon, Sung Cheol

2016-03-01

Organic photovoltaic Cells (OPVs) have been considered to be a next-generation energy source to overcome exhaustion of resources. Currently, OPVs are developed based on two types of donor material with polymer and small molecule. Polymeric donor materials have shown better power conversion efficiency (PCE) than small molecular donor materials, since it's easy to control the morphology of photoactive film. However, the difficulty in synthetic reproducibility and purification of polymeric donor were main drawback to overcome. And then, recently small molecule donor materials have been overcome bad morphology of OPVs film by using appropriate alkyl substituents and relatively long conjugation system. In this study, we designed and synthesized D-A-D-A-D type small molecular donor materials containing alternatively linked benzodithiophene (BDT) and diketopyrrolopyrrole (DPP) units. Also, we studied on the effect of photovoltaic performance of prepared small molecular D-A-D-A-D type donor with variation of thiophene links and with/without hexyl substituent. Our small molecular donors showed HOMO energy levels from -5.26 to -5.34 eV and optical bandgaps from 1.70 to 1.87 eV by CV (cyclic voltammetry) and UV/Vis spectroscopy, respectively. Finally, 3.4% of PCE can be obtained using a mixture of BDT(DPP)2-T2 and PCBM as an active layer with a Voc of 0.78 V, a Jsc of 9.72 mA/cm2, and a fill factor of 0.44 under 100 mW/cm2 AM 1.5G simulated light. We will discuss the performance of D-A-D-A-D type small molecular donor based OPVs with variation of both terminal substituents.

High Performance Bulk Thermoelectric Materials

Energy Technology Data Exchange (ETDEWEB)

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

2013-03-31

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

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

DEFF Research Database (Denmark)

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

2000-01-01

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

Molecular engineering problems in heat and mass transfer

International Nuclear Information System (INIS)

Kotake, S.

1991-01-01

As for developing, manufacturing and applying new materials of advanced functions such as high-performance devices and high-temperature materials, fundamental understanding of the phenomena from the standpoint of molecular and atomic levels has been required. In these problems, the processes of heat and mass transfer play an important role, being one of the rate-controlling factors. But the energy levels associated with heat and mass transfer are of the orders much less than those of chemical reaction, and it is not easy to understand the thermal problems on the molecular and atomic basis. This paper views the processes of heat and mass transfer from the dynamical motions of atom and molecule for thermal engineering problems. Especially, problems are considered of heat conduction in fine-ceramics, sintered materials of high heat conductivity or high heat-insulation, phase change of condensation in vapor deposition processes such as CVD and PVD, and radiation in laser processing

Ring-Opening Polymerization of N-Carboxyanhydrides for Preparation of Polypeptides and Polypeptide-Based Hybrid Materials with Various Molecular Architectures

KAUST Repository

Pahovnik, David

2015-09-01

Different synthetic approaches utilizing ring-opening polymerization of N-carboxyanhydrides for preparation of polypeptide and polypeptide-based hybrid materials with various molecular architectures are described. An overview of polymerization mechanisms using conventional (various amines) as well as some recently developed initiators (hexamethyldisilazane, N-heterocyclic persistent carbenes, etc.) is presented, and their benefits and drawbacks for preparation of polypeptides with well-defined chain lengths and chain-end functionality are discussed. Recent examples from literature are used to illustrate different possibilities for synthesis of pure polypeptide materials with different molecular architectures bearing various functional groups, which are introduced either by modification of amino acids, before they are transformed into corresponding Ncarboxyanhydrides, or by post-polymerization modifications using protective groups and/or orthogonal functional groups. Different approaches for preparation of polypeptide-based hybrid materials are discussed as well using examples from recent literature. Syntheses of simple block copolymers or copolymers with more complex molecular architectures (graft and star copolymers) as well as modifications of nanoparticles and other surfaces with polypeptides are described.

High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives

KAUST Repository

Nikolka, Mark; Nasrallah, Iyad; Rose, Bradley Daniel; Ravva, Mahesh Kumar; Broch, Katharina; Sadhanala, Aditya; Harkin, David; Charmet, Jerome; Hurhangee, Michael; Brown, Adam; Illig, Steffen; Too, Patrick; Jongman, Jan; McCulloch, Iain; Bredas, Jean-Luc; Sirringhaus, Henning

2016-01-01

Due to their low-temperature processing properties and inherent mechanical flexibility, conjugated polymer field-effect transistors (FETs) are promising candidates for enabling flexible electronic circuits and displays. Much progress has been made on materials performance; however, there remain significant concerns about operational and environmental stability, particularly in the context of applications that require a very high level of threshold voltage stability, such as active-matrix addressing of organic light-emitting diode displays. Here, we investigate the physical mechanisms behind operational and environmental degradation of high-mobility, p-type polymer FETs and demonstrate an effective route to improve device stability. We show that water incorporated in nanometre-sized voids within the polymer microstructure is the key factor in charge trapping and device degradation. By inserting molecular additives that displace water from these voids, it is possible to increase the stability as well as uniformity to a high level sufficient for demanding industrial applications.

High operational and environmental stability of high-mobility conjugated polymer field-effect transistors through the use of molecular additives

KAUST Repository

Nikolka, Mark

2016-12-12

Due to their low-temperature processing properties and inherent mechanical flexibility, conjugated polymer field-effect transistors (FETs) are promising candidates for enabling flexible electronic circuits and displays. Much progress has been made on materials performance; however, there remain significant concerns about operational and environmental stability, particularly in the context of applications that require a very high level of threshold voltage stability, such as active-matrix addressing of organic light-emitting diode displays. Here, we investigate the physical mechanisms behind operational and environmental degradation of high-mobility, p-type polymer FETs and demonstrate an effective route to improve device stability. We show that water incorporated in nanometre-sized voids within the polymer microstructure is the key factor in charge trapping and device degradation. By inserting molecular additives that displace water from these voids, it is possible to increase the stability as well as uniformity to a high level sufficient for demanding industrial applications.

Hybrid Materials for Molecular Sieves

NARCIS (Netherlands)

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

2016-01-01

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

Materials for high-temperature fuel cells

CERN Document Server

Jiang, San Ping; Lu, Max

2013-01-01

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

Highly heat removing radiation shielding material

International Nuclear Information System (INIS)

Asano, Norio; Hozumi, Masahiro.

1990-01-01

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

Assessment of Molecular Modeling & Simulation

Energy Technology Data Exchange (ETDEWEB)

None

2002-01-03

This report reviews the development and applications of molecular and materials modeling in Europe and Japan in comparison to those in the United States. Topics covered include computational quantum chemistry, molecular simulations by molecular dynamics and Monte Carlo methods, mesoscale modeling of material domains, molecular-structure/macroscale property correlations like QSARs and QSPRs, and related information technologies like informatics and special-purpose molecular-modeling computers. The panel's findings include the following: The United States leads this field in many scientific areas. However, Canada has particular strengths in DFT methods and homogeneous catalysis; Europe in heterogeneous catalysis, mesoscale, and materials modeling; and Japan in materials modeling and special-purpose computing. Major government-industry initiatives are underway in Europe and Japan, notably in multi-scale materials modeling and in development of chemistry-capable ab-initio molecular dynamics codes.

Li2C2, a High-Capacity Cathode Material for Lithium Ion Batteries.

Science.gov (United States)

Tian, Na; Gao, Yurui; Li, Yurong; Wang, Zhaoxiang; Song, Xiaoyan; Chen, Liquan

2016-01-11

As a typical alkaline earth metal carbide, lithium carbide (Li2C2) has the highest theoretical specific capacity (1400 mA h g(-1)) among all the reported lithium-containing cathode materials for lithium ion batteries. Herein, the feasibility of using Li2C2 as a cathode material was studied. The results show that at least half of the lithium can be extracted from Li2C2 and the reversible specific capacity reaches 700 mA h g(-1). The C≡C bond tends to rotate to form C4 (C≡C⋅⋅⋅C≡C) chains during lithium extraction, as indicated with the first-principles molecular dynamics (FPMD) simulation. The low electronic and ionic conductivity are believed to be responsible for the potential gap between charge and discharge, as is supported with density functional theory (DFT) calculations and Arrhenius fitting results. These findings illustrate the feasibility to use the alkali and alkaline earth metal carbides as high-capacity electrode materials for secondary batteries. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

High molecular somatostatin, an interfering factor in radioimmunoassay

International Nuclear Information System (INIS)

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

1977-01-01

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

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

Science.gov (United States)

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

2005-07-01

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

Influence of Molecular Shape on Molecular Orientation and Stability of Vapor-Deposited Organic Semiconductors

Science.gov (United States)

Walters, Diane M.; Johnson, Noah D.; Ediger, M. D.

Physical vapor deposition is commonly used to prepare active layers in organic electronics. Recently, it has been shown that molecular orientation and packing can be tuned by changing the substrate temperature during deposition, while still producing macroscopically homogeneous films. These amorphous materials can be highly anisotropic when prepared with low substrate temperatures, and they can exhibit exceptional kinetic stability; films retain their favorable packing when heated to high temperatures. Here, we study the influence of molecular shape on molecular orientation and stability. We investigate disc-shaped molecules, such as TCTA and m-MTDATA, nearly spherical molecules, such as Alq3, and linear molecules covering a broad range of aspect ratios, such as p-TTP and BSB-Cz. Disc-shaped molecules have preferential horizontal orientation when deposited at low substrate temperatures, and their orientation can be tuned by changing the substrate temperature. Alq3 forms stable, amorphous films that are optically isotropic when vapor deposited over a broad range of substrate temperatures. This work may guide the choice of material and deposition conditions for vapor-deposited films used in organic electronics and allow for more efficient devices to be fabricated.

Silicates materials of high vacuum technology

CERN Document Server

Espe, Werner

2013-01-01

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

Correlation between native bonds in a polymeric material and molecular emissions from the laser-induced plasma observed with space and time resolved imaging

Energy Technology Data Exchange (ETDEWEB)

Gregoire, S. [CRITT Materiaux Alsace, 19 rue de St Junien, 67300 Schiltigheim (France); Laboratoire de Recherche des Monuments Historiques, 29 rue de Paris, 77420 Champs-sur-Marne (France); Institut Charles Sadron, CNRS and University of Strasbourg, 23 rue de Loess, 67034 Strasbourg Cedex (France); Motto-Ros, V.; Ma, Q.L.; Lei, W.Q.; Wang, X.C. [Universite de Lyon, F-69622, Lyon, France, Universite Lyon 1, Villeurbanne, CNRS, UMR5579, LASIM (France); Pelascini, F.; Surma, F. [CRITT Materiaux Alsace, 19 rue de St Junien, 67300 Schiltigheim (France); Detalle, V., E-mail: vincent.detalle@culture.gouv.fr [Laboratoire de Recherche des Monuments Historiques, 29 rue de Paris, 77420 Champs-sur-Marne (France); Yu, J. [Universite de Lyon, F-69622, Lyon, France, Universite Lyon 1, Villeurbanne, CNRS, UMR5579, LASIM (France)

2012-08-15

Emissions from C{sub 2} molecules and CN radicals in laser-induced plasmas on polymeric materials were observed with time-resolved spectroscopic imaging. More precisely, differential imaging with a pair of narrowband filters (one centered on the emission line and another out of the line) was used to extract emission images of interested molecules or radicals. The correlation between the molecular emission image of the plasma and the molecular structure of the polymer to be analyzed was studied for four different types of materials: polyamide (PA) with native CN bonds, polyethylene (PE) with simple CC bonds, polystyrene (PS) with delocalized double CC bonds, and polyoxymethylene (POM) which neither contains CC nor CN bonds. A clear correlation is demonstrated between emission and molecular structure of the material, allowing the identification of several organic compounds by differential spectroscopic imaging. - Highlights: Black-Right-Pointing-Pointer Plasma imaging method to discriminate different type of polymers. Black-Right-Pointing-Pointer Molecular emissions (CN and C{sub 2}) are spatially and temporally correlated to native bonds. Black-Right-Pointing-Pointer Several formation processes of molecular fragments are observed.

Magnetic and Superconducting Materials at High Pressures

Energy Technology Data Exchange (ETDEWEB)

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

2015-03-24

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

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

KAUST Repository

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

2015-01-01

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

High-energy ion implantation of materials

International Nuclear Information System (INIS)

Williams, J.M.

1991-11-01

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

Polarons in advanced materials

CERN Document Server

Alexandrov, Alexandre Sergeevich

2008-01-01

Polarons in Advanced Materials will lead the reader from single-polaron problems to multi-polaron systems and finally to a description of many interesting phenomena in high-temperature superconductors, ferromagnetic oxides, conducting polymers and molecular nanowires. The book divides naturally into four parts. Part I introduces a single polaron and describes recent achievements in analytical and numerical studies of polaron properties in different electron-phonon models. Part II and Part III describe multi-polaron physics, and Part IV describes many key physical properties of high-temperature superconductors, colossal magnetoresistance oxides, conducting polymers and molecular nanowires, which were understood with polarons and bipolarons. The book is written in the form of self-consistent reviews authored by well-established researchers actively working in the field and will benefit scientists and postgraduate students with a background in condensed matter physics and materials sciences.

High efficiency diffusion molecular retention tumor targeting.

Directory of Open Access Journals (Sweden)

Yanyan Guo

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

Advances in High Temperature Materials for Additive Manufacturing

Science.gov (United States)

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

2017-08-01

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

Preparation of molecularly imprinted polymers simazine as material potentiometric sensor

Directory of Open Access Journals (Sweden)

Bow Yohandri

2017-01-01

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

Materials Science of High-Temperature Superconducting Coated Conductor Materials

National Research Council Canada - National Science Library

Beasley, M. R

2007-01-01

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

A novel dual-function molecularly imprinted polymer on CdTe/ZnS quantum dots for highly selective and sensitive determination of ractopamine

International Nuclear Information System (INIS)

Liu, Huilin; Liu, Dongrui; Fang, Guozhen; Liu, Fangfang; Liu, Cuicui; Yang, Yukun; Wang, Shuo

2013-01-01

Highlights: ► We have developed a novel dual-function MIP-coated QDs material. ► The MIP-coated QDs combine the advantage of molecular imprinting and QDs. ► We used MIP-coated QDs as fluorescence sensing material for recognize RAC. ► We used QDs@MIP as sorbent to combine SPE with HPLC for the determination. -- Abstract: A novel dual-function material was synthesized by anchoring a molecularly imprinted polymer (MIP) layer on CdTe/ZnS quantum dots (QDs) using a sol–gel with surface imprinting. The material exhibited highly selective and sensitive determination of ractopamine (RAC) through spectrofluorometry and solid-phase extraction (SPE) coupled with high performance liquid chromatography (HPLC). A series of adsorption experiments revealed that the material showed high selectivity, good adsorption capacity and a fast mass transfer rate. Fluorescence from the MIP-coated QDs was more strongly quenched by RAC than that of the non-imprinted polymer, which indicated that the MIP-coated QDs acted as a fluorescence sensing material could recognize RAC. In addition, the MIP-coated QDs as a sorbent was also shown to be promising for SPE coupled with HPLC for the determination of trace RAC in feeding stuffs and pork samples. Under optimal conditions, the spectrofluorometry and SPE-HPLC methods using the MIP-coated QDs had linear ranges of 5.00 × 10 −10 –3.55 × 10 −7 and 1.50 × 10 −10 –8.90 × 10 −8 mol L −1 , respectively, with limits of detection of 1.47 × 10 −10 and 8.30 × 10 −11 mol L −1 , the relative standard deviations for six repeat experiments of RAC (2.90 × 10 −9 mol L −1 ) were below 2.83% and 7.11%

A novel dual-function molecularly imprinted polymer on CdTe/ZnS quantum dots for highly selective and sensitive determination of ractopamine

Energy Technology Data Exchange (ETDEWEB)

Liu, Huilin; Liu, Dongrui; Fang, Guozhen; Liu, Fangfang; Liu, Cuicui; Yang, Yukun [Key Laboratory of Food Nutrition and Safety, Ministry of Education, Tianjin Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, Tianjin 300457 (China); Wang, Shuo, E-mail: s.wang@tust.edu.cn [Key Laboratory of Food Nutrition and Safety, Ministry of Education, Tianjin Key Laboratory of Food Nutrition and Safety, Tianjin University of Science and Technology, Tianjin 300457 (China)

2013-01-31

Highlights: ► We have developed a novel dual-function MIP-coated QDs material. ► The MIP-coated QDs combine the advantage of molecular imprinting and QDs. ► We used MIP-coated QDs as fluorescence sensing material for recognize RAC. ► We used QDs@MIP as sorbent to combine SPE with HPLC for the determination. -- Abstract: A novel dual-function material was synthesized by anchoring a molecularly imprinted polymer (MIP) layer on CdTe/ZnS quantum dots (QDs) using a sol–gel with surface imprinting. The material exhibited highly selective and sensitive determination of ractopamine (RAC) through spectrofluorometry and solid-phase extraction (SPE) coupled with high performance liquid chromatography (HPLC). A series of adsorption experiments revealed that the material showed high selectivity, good adsorption capacity and a fast mass transfer rate. Fluorescence from the MIP-coated QDs was more strongly quenched by RAC than that of the non-imprinted polymer, which indicated that the MIP-coated QDs acted as a fluorescence sensing material could recognize RAC. In addition, the MIP-coated QDs as a sorbent was also shown to be promising for SPE coupled with HPLC for the determination of trace RAC in feeding stuffs and pork samples. Under optimal conditions, the spectrofluorometry and SPE-HPLC methods using the MIP-coated QDs had linear ranges of 5.00 × 10{sup −10}–3.55 × 10{sup −7} and 1.50 × 10{sup −10}–8.90 × 10{sup −8} mol L{sup −1}, respectively, with limits of detection of 1.47 × 10{sup −10} and 8.30 × 10{sup −11} mol L{sup −1}, the relative standard deviations for six repeat experiments of RAC (2.90 × 10{sup −9} mol L{sup −1}) were below 2.83% and 7.11%.

1981 Annual status report. High-temperature materials

International Nuclear Information System (INIS)

1981-01-01

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

Muon radiography technology for detecting high-Z materials

International Nuclear Information System (INIS)

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

2010-01-01

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

High performance soft magnetic materials

CERN Document Server

2017-01-01

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

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

Science.gov (United States)

Chen, Zhidong; Shan, Xueling; Kong, Yong

2012-04-01

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

Molecularly imprinted hydrogels as functional active packaging materials.

Science.gov (United States)

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

2016-01-01

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

High value carbon materials from PET recycling

International Nuclear Information System (INIS)

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

2004-01-01

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

NOVEL REFRACTORY MATERIALS FOR HIGH ALKALI, HIGH TEMPERATURE ENVIRONMENTS

Energy Technology Data Exchange (ETDEWEB)

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

2012-08-01

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

Quantification of the fluorine containing drug 5-fluorouracil in cancer cells by GaF molecular absorption via high-resolution continuum source molecular absorption spectrometry

International Nuclear Information System (INIS)

Krüger, Magnus; Huang, Mao-Dong; Becker-Roß, Helmut; Florek, Stefan; Ott, Ingo; Gust, Ronald

2012-01-01

The development of high-resolution continuum source molecular absorption spectrometry made the quantification of fluorine feasible by measuring the molecular absorption as gallium monofluoride (GaF). Using this new technique, we developed on the example of 5-fluorouracil (5-FU) a graphite furnace method to quantify fluorine in organic molecules. The effect of 5-FU on the generation of the diatomic GaF molecule was investigated. The experimental conditions such as gallium nitrate amount, temperature program, interfering anions (represented as corresponding acids) and calibration for the determination of 5-FU in standard solution and in cellular matrix samples were investigated and optimized. The sample matrix showed no effect on the sensitivity of GaF molecular absorption. A simple calibration curve using an inorganic sodium fluoride solution can conveniently be used for the calibration. The described method is sensitive and the achievable limit of detection is 0.23 ng of 5-FU. In order to establish the concept of “fluorine as a probe in medicinal chemistry” an exemplary application was selected, in which the developed method was successfully demonstrated by performing cellular uptake studies of the 5-FU in human colon carcinoma cells. - Highlights: ► Development of HR-CS MAS for quantification of fluorine bound to organic molecules ► Measuring as molecular absorption of gallium monofluoride ► Quantification of organic-bound fluorine in biological material ► The concept of “fluorine as a probe in medicinal chemistry” could be established

Inorganic nanostructured materials for high performance electrochemical supercapacitors

Science.gov (United States)

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

2014-01-01

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

High energy electron irradiation of flowable materials

International Nuclear Information System (INIS)

Offermann, B.P.

1975-01-01

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

Moisture buffering capacity of highly absorbing materials

Energy Technology Data Exchange (ETDEWEB)

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

2009-02-15

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

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

International Nuclear Information System (INIS)

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

2002-01-01

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

Pseudo-stationary separation materials for highly parallel separations.

Energy Technology Data Exchange (ETDEWEB)

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

2005-05-01

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

Engineering materials for high level radioactive waste repository

International Nuclear Information System (INIS)

Wen Zhijian

2009-01-01

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

Materials for high-level waste containment

International Nuclear Information System (INIS)

Marsh, G.P.

1982-01-01

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

Ballistic behavior of ultra-high molecular weight polyethylene composite: effect of gamma radiation

International Nuclear Information System (INIS)

Alves, Andreia L. dos Santos; Nascimento, Lucio F.C.; Suarez, Joao C. Miguez; lucio2002bol.com.br

2003-01-01

Since World War II, textile composites have been used as ballistic armor. Ultra-high molecular weight polyethylene (UHMWPE) fibers are used in the production of armor materials. As they have been developed and commercialized only recently, there is not enough information about the effect of environmental agents in the ballistic performance of UHMWPE composites. In the present work, was evaluated the ballistic behavior of composite plates manufactured with UHMWPE fibers after exposure to gamma radiation. The ballistic tests results were related to the macromolecular alterations induced by the radiation through mechanical (hardness, impact and flexure) and physicochemical (Ftir/Mir. DSC and TGA) testing. It was observed that irradiation induces changes in the UHMWPE, degrading the ballistic performance of the composite. These results are presented and discussed. (author)

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

Directory of Open Access Journals (Sweden)

Shikha Rai

2011-12-01

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

NATO Conference on Molecular Metals

CERN Document Server

1979-01-01

During the past few years there has been intense research activity in the design, synthesis, and characterization of materials which are formed from molecular precursors, and which have high or metal-like electrical conductivities, i.e. dcr/dT < O. It has been widely supposed that these new materials, which are commonly called molecular metals, would be pressed into service, for example as devices. Up to now, widespread, practical applications of these sub­ stances have not developed. The NATO Advanced Research Institute on Molecular Metals at Les Arcs, France, September 10-16, 1978 was organized to discuss the scientific and technological potential of research and development in this field. The proceedings of the Institute constitute this book. Several lectures were devoted to the assessment of the present status of research on systems which serve to define major components of the field. The systems which were discussed included TTF-TCNQ, platinum chain compounds, (SN)x, polyacetylene, polydiacetylene, g...

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

KAUST Repository

Sutton, Christopher

2015-10-30

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

High capacity anode materials for lithium ion batteries

Science.gov (United States)

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

2015-11-19

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

High value carbon materials from PET recycling

Energy Technology Data Exchange (ETDEWEB)

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

2004-11-15

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

High temperature brazing of reactor materials

International Nuclear Information System (INIS)

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

1990-01-01

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

Monolayer atomic crystal molecular superlattices

Science.gov (United States)

Wang, Chen; He, Qiyuan; Halim, Udayabagya; Liu, Yuanyue; Zhu, Enbo; Lin, Zhaoyang; Xiao, Hai; Duan, Xidong; Feng, Ziying; Cheng, Rui; Weiss, Nathan O.; Ye, Guojun; Huang, Yun-Chiao; Wu, Hao; Cheng, Hung-Chieh; Shakir, Imran; Liao, Lei; Chen, Xianhui; Goddard, William A., III; Huang, Yu; Duan, Xiangfeng

2018-03-01

Artificial superlattices, based on van der Waals heterostructures of two-dimensional atomic crystals such as graphene or molybdenum disulfide, offer technological opportunities beyond the reach of existing materials. Typical strategies for creating such artificial superlattices rely on arduous layer-by-layer exfoliation and restacking, with limited yield and reproducibility. The bottom-up approach of using chemical-vapour deposition produces high-quality heterostructures but becomes increasingly difficult for high-order superlattices. The intercalation of selected two-dimensional atomic crystals with alkali metal ions offers an alternative way to superlattice structures, but these usually have poor stability and seriously altered electronic properties. Here we report an electrochemical molecular intercalation approach to a new class of stable superlattices in which monolayer atomic crystals alternate with molecular layers. Using black phosphorus as a model system, we show that intercalation with cetyl-trimethylammonium bromide produces monolayer phosphorene molecular superlattices in which the interlayer distance is more than double that in black phosphorus, effectively isolating the phosphorene monolayers. Electrical transport studies of transistors fabricated from the monolayer phosphorene molecular superlattice show an on/off current ratio exceeding 107, along with excellent mobility and superior stability. We further show that several different two-dimensional atomic crystals, such as molybdenum disulfide and tungsten diselenide, can be intercalated with quaternary ammonium molecules of varying sizes and symmetries to produce a broad class of superlattices with tailored molecular structures, interlayer distances, phase compositions, electronic and optical properties. These studies define a versatile material platform for fundamental studies and potential technological applications.

High-throughput theoretical design of lithium battery materials

International Nuclear Information System (INIS)

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

2016-01-01

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

A study on a nano-scale materials simulation using a PC cluster

International Nuclear Information System (INIS)

Choi, Deok Kee; Ryu, Han Kyu

2002-01-01

Not a few scientists have paid attention to application of molecular dynamics to chemistry, biology and physics. With recent popularity of nano technology, nano-scale analysis has become a major subject in various engineering fields. A underlying nano scale analysis is based on classical molecular theories representing molecular dynamics. Based on Newton's law of motions of particles, the movement of each particles is to be determined by numerical integrations. As the size of computation is closely related with the number of molecules, materials simulation takes up huge amount of computer resources so that it is not until recent days that the application of molecular dynamics to materials simulations draw some attention from many researchers. Thanks to high-performance computers, materials simulation via molecular dynamics looks promising. In this study, a PC cluster consisting of multiple commodity PCs is established and nano scale materials simulations are carried out. Micro-sized crack propagation inside a nano material is displayed by the simulation

New titanium and titanium/hydroxyapatite coatings on ultra-high-molecular-weight polyethylene-in vitro osteoblastic performance

International Nuclear Information System (INIS)

Silva, M A; Lopes, M A; Santos, J D; Fernandes, M H; Gomes, P S; Vila, M; Silva, R F

2010-01-01

The development of optimized hip joint materials is one of the most challenging opportunities in prosthetic technologies. In current approaches, ultra-high-molecular-weight polyethylene (UHMWPE) has been a favorite material for the acetabular component and, regarding the cementless technique, several coating options may be considered to contain and stabilize bearing surfaces and establish an improved interface with bone. In this work, newly developed constructs of UHMWPE coated with either commercially pure titanium (cpTi-UHMWPE), by DC magnetron sputtering, or with commercially pure titanium and hydroxyapatite (cpTi/HA-UHMWPE), by DC/RF magnetron co-sputtering, have been prepared and biologically characterized with human bone marrow-derived osteoblastic cultures. The cpTi-UHMWPE samples allowed a high cell growth and the expression of the complete osteoblastic phenotype, with high alkaline phosphatase activity, expression of osteogenic-associated genes and evident cell-mediated mineralization of the extracellular matrix. In comparison, the cpTi/HA-UHMWPE samples reported lower cell proliferation but earlier cell-mediated matrix mineralization. Accordingly, these newly developed systems may be suitable candidates to improve the osteointegration process in arthroplastic devices; nevertheless, further biological evaluation should be conducted.

The effect of gamma irradiation and shelf aging in air on the oxidation of ultra-high molecular weight polyethylene

International Nuclear Information System (INIS)

Al-Ma'adeed, M.A.; Al-Qaradawi, I.Y.; Madi, N.; Al-Thani, N.J.

2006-01-01

This study has investigated the effect of shelf aging, for up to one year in air, on the properties of gamma-irradiated ultra-high molecular weight polyethylene (UHMWPE). A variety of techniques were used to characterize the properties of treated samples. Differential scanning calorimetery (DSC) was used to characterize the morphology. The extent of cross-linking in a polymer network was detected by swelling measurements. The durometer hardness test was used to measure the relative hardness of this material, and changes in density were also measured. Results from all these measurements were combined to explain the changes in the microstructure of the aged, irradiated UHMWPE. This study shows that crystallinity is increased with radiation dose and with aging due to chain scission, which leads to a reduction in the molecular weight of the material. This allows the chains to rearrange to form crystalline regions. Positron annihilation lifetime spectroscopy confirms these conclusions. Fractional free volumes have been deduced from lifetime parameters, which correlate with the data obtained by the other techniques

Materials corrosion and protection at high temperatures

International Nuclear Information System (INIS)

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

2011-01-01

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

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

Science.gov (United States)

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

2017-12-13

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

Characterization of high viscosity materials by total reflection x-ray fluorescence

International Nuclear Information System (INIS)

Custo, G.; Boeykens, S.; Vazquez, C.

2000-01-01

Gel are soft, solid or solid-like materials of two or more components, one of which is a liquid present in substantial amount. It consists of three-dimensional polymer network and solvent and is an important state of matter. Polymer is a long-chain molecule that is composed of a large number of repeating units of identical structure. These macromolecules assemblies recently developed have interesting properties, which depends of their structure. Their impurities change these physical properties. The great inconvenient of these systems is their high viscosity that difficult sample preparation and analysis by most common chemical techniques. The purpose of this work is to explore the applicability of the TRXRF for the multi-elemental and structural analysis of synthetic and natural aqueous gels (mean polymer molecular weight greater than 10 3 ). The polymers investigated are scleroglucan, polyacrilamide, polyoxyethylene and xhantan. (author)

Hybrid nanostructured materials for high-performance electrochemical capacitors

KAUST Repository

Yu, Guihua

2013-03-01

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

Molecularly engineered graphene surfaces for sensing applications: A review

International Nuclear Information System (INIS)

Liu, Jingquan; Liu, Zhen; Barrow, Colin J.; Yang, Wenrong

2015-01-01

Highlights: • The importance of surface chemistry of graphene materials is clearly described. • We discuss molecularly engineered graphene surfaces for sensing applications. • We describe the latest developments of these materials for sensing technology. - Abstract: Graphene is scientifically and commercially important because of its unique molecular structure which is monoatomic in thickness, rigorously two-dimensional and highly conjugated. Consequently, graphene exhibits exceptional electrical, optical, thermal and mechanical properties. Herein, we critically discuss the surface modification of graphene, the specific advantages that graphene-based materials can provide over other materials in sensor research and their related chemical and electrochemical properties. Furthermore, we describe the latest developments in the use of these materials for sensing technology, including chemical sensors and biosensors and their applications in security, environmental safety and diseases detection and diagnosis

Molecularly engineered graphene surfaces for sensing applications: A review

Energy Technology Data Exchange (ETDEWEB)

Liu, Jingquan, E-mail: jliu@qdu.edu.cn [College of Chemical Science and Engineering, Laboratory of Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory, Qingdao University, Qingdao (China); Liu, Zhen; Barrow, Colin J. [Centre for Chemistry and Biotechnology, Deakin University, Geelong, VIC 3217 (Australia); Yang, Wenrong, E-mail: wenrong.yang@deakin.edu.au [Centre for Chemistry and Biotechnology, Deakin University, Geelong, VIC 3217 (Australia)

2015-02-15

Highlights: • The importance of surface chemistry of graphene materials is clearly described. • We discuss molecularly engineered graphene surfaces for sensing applications. • We describe the latest developments of these materials for sensing technology. - Abstract: Graphene is scientifically and commercially important because of its unique molecular structure which is monoatomic in thickness, rigorously two-dimensional and highly conjugated. Consequently, graphene exhibits exceptional electrical, optical, thermal and mechanical properties. Herein, we critically discuss the surface modification of graphene, the specific advantages that graphene-based materials can provide over other materials in sensor research and their related chemical and electrochemical properties. Furthermore, we describe the latest developments in the use of these materials for sensing technology, including chemical sensors and biosensors and their applications in security, environmental safety and diseases detection and diagnosis.

Molecular events leading to HPV-induced high grade neoplasia

Directory of Open Access Journals (Sweden)

Saskia M. Wilting

2016-12-01

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

Molecular structure and motion in zero field magnetic resonance

International Nuclear Information System (INIS)

Jarvie, T.P.

1989-10-01

Zero field magnetic resonance is well suited for the determination of molecular structure and the study of motion in disordered materials. Experiments performed in zero applied magnetic field avoid the anisotropic broadening in high field nuclear magnetic resonance (NMR) experiments. As a result, molecular structure and subtle effects of motion are more readily observed

Battery designs with high capacity anode materials and cathode materials

Energy Technology Data Exchange (ETDEWEB)

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

2017-10-03

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

Quantification of the fluorine containing drug 5-fluorouracil in cancer cells by GaF molecular absorption via high-resolution continuum source molecular absorption spectrometry

Energy Technology Data Exchange (ETDEWEB)

Krueger, Magnus [Freie Universitaet Berlin, Institut fuer Pharmazie, Pharmazeutische Chemie, Koenigin-Luise-Str. 2-4, 14195 Berlin (Germany); Huang, Mao-Dong; Becker-Ross, Helmut; Florek, Stefan [Leibniz Institut fuer Analytische Wissenschaften, ISAS-e.V., Department Berlin, Albert-Einstein-Str. 9, 12489 Berlin (Germany); Ott, Ingo [Technische Universitaet Carolo Wilhelmina zu Braunschweig, Institut fuer Medizinische und Pharmazeutische Chemie, Beethovenstr. 55, 38106 Braunschweig (Germany); Gust, Ronald, E-mail: ronald.gust@uibk.ac.at [Universitaet Innsbruck, Institut fuer Pharmazie, Pharmazeutische Chemie, Innrain 80/82, 6020 Innsbruck (Austria)

2012-03-15

The development of high-resolution continuum source molecular absorption spectrometry made the quantification of fluorine feasible by measuring the molecular absorption as gallium monofluoride (GaF). Using this new technique, we developed on the example of 5-fluorouracil (5-FU) a graphite furnace method to quantify fluorine in organic molecules. The effect of 5-FU on the generation of the diatomic GaF molecule was investigated. The experimental conditions such as gallium nitrate amount, temperature program, interfering anions (represented as corresponding acids) and calibration for the determination of 5-FU in standard solution and in cellular matrix samples were investigated and optimized. The sample matrix showed no effect on the sensitivity of GaF molecular absorption. A simple calibration curve using an inorganic sodium fluoride solution can conveniently be used for the calibration. The described method is sensitive and the achievable limit of detection is 0.23 ng of 5-FU. In order to establish the concept of 'fluorine as a probe in medicinal chemistry' an exemplary application was selected, in which the developed method was successfully demonstrated by performing cellular uptake studies of the 5-FU in human colon carcinoma cells. - Highlights: Black-Right-Pointing-Pointer Development of HR-CS MAS for quantification of fluorine bound to organic molecules Black-Right-Pointing-Pointer Measuring as molecular absorption of gallium monofluoride Black-Right-Pointing-Pointer Quantification of organic-bound fluorine in biological material Black-Right-Pointing-Pointer The concept of 'fluorine as a probe in medicinal chemistry' could be established.

Ring-Opening Polymerization of N-Carboxyanhydrides for Preparation of Polypeptides and Polypeptide-Based Hybrid Materials with Various Molecular Architectures

KAUST Repository

Pahovnik, David; Hadjichristidis, Nikolaos

2015-01-01

Different synthetic approaches utilizing ring-opening polymerization of N-carboxyanhydrides for preparation of polypeptide and polypeptide-based hybrid materials with various molecular architectures are described. An overview of polymerization

High Molecular Weight Polymers in the New Chemicals Program

Science.gov (United States)

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

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.

Materials for high temperature reactor vessels

International Nuclear Information System (INIS)

Buenaventura Pouyfaucon, A.

2004-01-01

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

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

KAUST Repository

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

2014-01-01

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

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

Directory of Open Access Journals (Sweden)

Nikhil Moorchung

2013-01-01

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

Computer code to predict the heat of explosion of high energy materials

International Nuclear Information System (INIS)

Muthurajan, H.; Sivabalan, R.; Pon Saravanan, N.; Talawar, M.B.

2009-01-01

The computational approach to the thermochemical changes involved in the process of explosion of a high energy materials (HEMs) vis-a-vis its molecular structure aids a HEMs chemist/engineers to predict the important thermodynamic parameters such as heat of explosion of the HEMs. Such a computer-aided design will be useful in predicting the performance of a given HEM as well as in conceiving futuristic high energy molecules that have significant potential in the field of explosives and propellants. The software code viz., LOTUSES developed by authors predicts various characteristics of HEMs such as explosion products including balanced explosion reactions, density of HEMs, velocity of detonation, CJ pressure, etc. The new computational approach described in this paper allows the prediction of heat of explosion (ΔH e ) without any experimental data for different HEMs, which are comparable with experimental results reported in literature. The new algorithm which does not require any complex input parameter is incorporated in LOTUSES (version 1.5) and the results are presented in this paper. The linear regression analysis of all data point yields the correlation coefficient R 2 = 0.9721 with a linear equation y = 0.9262x + 101.45. The correlation coefficient value 0.9721 reveals that the computed values are in good agreement with experimental values and useful for rapid hazard assessment of energetic materials

High Speed Dynamics in Brittle Materials

Science.gov (United States)

Hiermaier, Stefan

2015-06-01

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

STATUS REPORT ON DEVELOPMENT OF A HIGH-SPEED HIGH-INTENSITY MOLECULAR BEAM

Energy Technology Data Exchange (ETDEWEB)

Knuth, Eldon L.

1963-07-15

Status of a high-speed high-intensity molecular beam under development is described. Bases for designs of the several components are presented. Using an arc-heated source and a hypersonic jet, molecular energies exceeding 1 ev and beam intensities of the order of 10/sup 16/ molecules/ cm/sup 2/ sec are anticipated. A two-disk beam chopper and speed selector provides a means for analyzing the speed distribution in the generated beam, for chopping the beam into bursts of nearly monoenergetic molecules suitable for scattering studies using the time-of-flight technique, and for modulating the beam in order to facilitate detection. A through-flow ionization detector possesses the versatility required for scattering studies using the time-of-flight technique. A sorption pump and a turbo pump serve as central components of alternative pumping systems for the collimating chamber. Using the arc-heated source, the converging nozzle, the conduction-radiation-cooled skimmer, the turbo pump (turning at 3400 rpm), the chopperselector (acting only as a chopper), and the detector, an arc-heated beam is generated and detected. (auth)

Determination of sulfur in coal and ash slurry by high-resolution continuum source electrothermal molecular absorption spectrometry

Energy Technology Data Exchange (ETDEWEB)

Nakadi, Flávio V.; Rosa, Lilian R.; Veiga, Márcia A.M.S. da, E-mail: mamsveiga@ffclrp.usp.br

2013-10-01

We propose a procedure for the determination of sulfur in coal slurries by high resolution continuum source electrothermal molecular absorption spectrometry. The slurry, whose concentration is 1 mg mL{sup −1}, was prepared by mixing 50 mg of the sample with 5% v/v nitric acid and 0.04% m/v Triton X-100 and was homogenized manually. It sustained good stability. The determination was performed via CS molecular absorption at 257.592 nm, and the optimized vaporization temperature was 2500 °C. The accuracy of the method was ensured by analysis of certified reference materials SRM 1632b (trace elements in coal) and SRM 1633b (coal fly ash) from the National Institute of Standards and Technology, using external calibration with aqueous standards prepared in the same medium and used as slurry. We achieved good agreement with the certified reference materials within 95% confidence interval, LOD of 0.01% w/w, and RSD of 6%, which confirms the potential of the proposed method. - Highlights: • HR-CS ET MAS as a technique to determine sulfur in coal and ash • Utilization of (coal and coal fly ash) slurry as a sample preparation • Simple and fast method, which uses external calibration with aqueous standards without chemical modifier.

Process for fabricating composite material having high thermal conductivity

Science.gov (United States)

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

2001-01-01

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

Physico-chemical characterization of polyethylene of ultra high molecular weight modified with gamma irradiation and heavy ions

International Nuclear Information System (INIS)

Lagarde, M; Del Grosso, M; Fasce, D; Dommarco, R; Laino, S; Fasce, L.A

2012-01-01

The ultra high molecular weight polyethylene (UHMWPE) is a biomaterial widely used in total joint replacement. In this work, the effect of two different irradiation techniques on UHMWPE is analyzed. One technique involves gamma irradiation (γ) followed by a thermal treatment, thus modifying the material bulk. The other implies swift heavy ion irradiation (SHI), which have an effect only on the near surface layers. The surface nanomechanical properties are evaluated from depth sensing indentation experiments, while changes in crystallinity and chemical structure are determined by DSC and Raman spectroscopy. The results show that even when both techniques are able to improve the UHMWPE wear behavior, the effect on other mechanical properties and molecular structure modification is different. The γ irradiated sample exhibits lower crystallinity, hardness and modulus than the pristine UHMWPE, while the SHI irradiated sample exhibits higher crystallinity and enhanced mechanical properties than the later

In vivo oxidation in remelted highly cross-linked retrievals.

Science.gov (United States)

Currier, B H; Van Citters, D W; Currier, J H; Collier, J P

2010-10-20

Elimination of free radicals to prevent oxidation has played a major role in the development and product differentiation of the latest generation of highly cross-linked ultra-high molecular weight polyethylene bearing materials. In the current study, we (1) examined oxidation in a series of retrieved remelted highly cross-linked ultra-high molecular weight polyethylene bearings from a number of device manufacturers and (2) compared the retrieval results with findings for shelf-stored control specimens. The hypothesis was that radiation-cross-linked remelted ultra-high molecular weight polyethylene would maintain oxidative stability in vivo comparable with the stability during shelf storage and in published laboratory aging tests. Fifty remelted highly cross-linked ultra-high molecular weight polyethylene acetabular liners and nineteen remelted highly cross-linked ultra-high molecular weight polyethylene tibial inserts were received after retrieval from twenty-one surgeons from across the U.S. Thirty-two of the retrievals had been in vivo for two years or more. Each was measured for oxidation with use of Fourier transform infrared spectroscopy. A control series of remelted highly cross-linked ultra-high molecular weight polyethylene acetabular liners from three manufacturers was analyzed with electron paramagnetic resonance spectroscopy to measure free radical content and with Fourier transform infrared spectroscopy to measure oxidation initially and after eight to nine years of shelf storage in air. The never-implanted, shelf-aged controls had no measurable free-radical content initially or after eight to nine years of shelf storage. The never-implanted controls showed no increase in oxidation during shelf storage. Oxidation measurements showed measurable oxidation in 22% of the retrieved remelted highly cross-linked liners and inserts after an average of two years in vivo. Because never-implanted remelted highly cross-linked ultra-high molecular weight

Nasal Delivery of High Molecular Weight Drugs

Directory of Open Access Journals (Sweden)

Erdal Cevher

2009-09-01

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

Low-temperature, ultrahigh-vacuum tip-enhanced Raman spectroscopy combined with molecular beam epitaxy for in situ two-dimensional materials' studies

Science.gov (United States)

Sheng, Shaoxiang; Li, Wenbin; Gou, Jian; Cheng, Peng; Chen, Lan; Wu, Kehui

2018-05-01

Tip-enhanced Raman spectroscopy (TERS), which combines scanning probe microscopy with the Raman spectroscopy, is capable to access the local structure and chemical information simultaneously. However, the application of ambient TERS is limited by the unstable and poorly controllable experimental conditions. Here, we designed a high performance TERS system based on a low-temperature ultrahigh-vacuum scanning tunneling microscope (LT-UHV-STM) and combined with a molecular beam epitaxy (MBE) system. It can be used for growing two-dimensional (2D) materials and for in situ STM and TERS characterization. Using a 2D silicene sheet on the Ag(111) surface as a model system, we achieved an unprecedented 109 Raman single enhancement factor in combination with a TERS spatial resolution down to 0.5 nm. The results show that TERS combined with a MBE system can be a powerful tool to study low dimensional materials and surface science.

Molecular similarity measures.

Science.gov (United States)

Maggiora, Gerald M; Shanmugasundaram, Veerabahu

2011-01-01

Molecular similarity is a pervasive concept in chemistry. It is essential to many aspects of chemical reasoning and analysis and is perhaps the fundamental assumption underlying medicinal chemistry. Dissimilarity, the complement of similarity, also plays a major role in a growing number of applications of molecular diversity in combinatorial chemistry, high-throughput screening, and related fields. How molecular information is represented, called the representation problem, is important to the type of molecular similarity analysis (MSA) that can be carried out in any given situation. In this work, four types of mathematical structure are used to represent molecular information: sets, graphs, vectors, and functions. Molecular similarity is a pairwise relationship that induces structure into sets of molecules, giving rise to the concept of chemical space. Although all three concepts - molecular similarity, molecular representation, and chemical space - are treated in this chapter, the emphasis is on molecular similarity measures. Similarity measures, also called similarity coefficients or indices, are functions that map pairs of compatible molecular representations that are of the same mathematical form into real numbers usually, but not always, lying on the unit interval. This chapter presents a somewhat pedagogical discussion of many types of molecular similarity measures, their strengths and limitations, and their relationship to one another. An expanded account of the material on chemical spaces presented in the first edition of this book is also provided. It includes a discussion of the topography of activity landscapes and the role that activity cliffs in these landscapes play in structure-activity studies.

High strain-rate soft material characterization via inertial cavitation

Science.gov (United States)

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

2018-03-01

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

Highly efficient separation materials created by computational approach. For the separation of lanthanides and actinides

International Nuclear Information System (INIS)

Goto, Masahiro; Uezu, Kazuya; Aoshima, Atsushi; Koma, Yoshikazu

2002-05-01

In this study, efficient separation materials have been created by the computational approach. Based on the computational calculation, novel organophosphorus extractants, which have two functional moieties in the molecular structure, were developed for the recycle system of transuranium elements using liquid-liquid extraction. Furthermore, molecularly imprinted resins were prepared by the surface-imprint polymerization technique. Thorough this research project, we obtained two principal results: 1) design of novel extractants by computational approach, and 2) preparation of highly selective resins by the molecular imprinting technique. The synthesized extractants showed extremely high extractability to rare earth metals compared to those of commercially available extractants. The results of extraction equilibrium suggested that the structural effect of extractants is one of the key factors to enhance the selectivity and extractability in rare earth extractions. Furthermore, a computational analysis was carried out to evaluate the extraction properties for the extraction of rare earth metals by the synthesized extractants. The computer simulation was shown to be very useful for designing new extractants. The new concept to connect some functional moieties with a spacer is very useful and is a promising method to develop novel extractants for the treatment of nuclear fuel. In the second part, we proposed a novel molecular imprinting technique (surface template polymerization) for the separation of lanthanides and actinides. A surface-templated resin is prepared by an emulsion polymerization using an ion-binding (host) monomer, a resin matrix-forming monomer and the target Nd(III) metal ion. A host monomer which has amphiphilic nature forms a complex with a metal ion at the interface, and the complex remains as it is. After the matrix is polymerized, the coordination structure is 'imprinted' at the resin interface. Adsorption of Nd(III) and La(III) ions onto the

Mean excitation energies for molecular ions

DEFF Research Database (Denmark)

Jensen, Phillip W.K.; Sauer, Stephan P.A.; Oddershede, Jens

2017-01-01

The essential material constant that determines the bulk of the stopping power of high energy projectiles, the mean excitation energy, is calculated for a range of smaller molecular ions using the RPA method. It is demonstrated that the mean excitation energy of both molecules and atoms increase...

High-pressure microscopy for tracking dynamic properties of molecular machines.

Science.gov (United States)

Nishiyama, Masayoshi

2017-12-01

High-pressure microscopy is one of the powerful techniques to visualize the effects of hydrostatic pressures on research targets. It could be used for monitoring the pressure-induced changes in the structure and function of molecular machines in vitro and in vivo. This review focuses on the dynamic properties of the assemblies and machines, analyzed by means of high-pressure microscopy measurement. We developed a high-pressure microscope that is optimized both for the best image formation and for the stability to hydrostatic pressure up to 150 MPa. Application of pressure could change polymerization and depolymerization processes of the microtubule cytoskeleton, suggesting a modulation of the intermolecular interaction between tubulin molecules. A novel motility assay demonstrated that high hydrostatic pressure induces counterclockwise (CCW) to clockwise (CW) reversals of the Escherichia coli flagellar motor. The present techniques could be extended to study how molecular machines in complicated systems respond to mechanical stimuli. Copyright © 2017 Elsevier B.V. All rights reserved.

High Molecular Weight Forms of Mammalian Respiratory Chain Complex II

Czech Academy of Sciences Publication Activity Database

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

2013-01-01

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

Population Structure, Genetic Diversity and Molecular Marker-Trait Association Analysis for High Temperature Stress Tolerance in Rice.

Directory of Open Access Journals (Sweden)

Sharat Kumar Pradhan

Full Text Available Rice exhibits enormous genetic diversity, population structure and molecular marker-traits associated with abiotic stress tolerance to high temperature stress. A set of breeding lines and landraces representing 240 germplasm lines were studied. Based on spikelet fertility percent under high temperature, tolerant genotypes were broadly classified into four classes. Genetic diversity indicated a moderate level of genetic base of the population for the trait studied. Wright's F statistic estimates showed a deviation of Hardy-Weinberg expectation in the population. The analysis of molecular variance revealed 25 percent variation between population, 61 percent among individuals and 14 percent within individuals in the set. The STRUCTURE analysis categorized the entire population into three sub-populations and suggested that most of the landraces in each sub-population had a common primary ancestor with few admix individuals. The composition of materials in the panel showed the presence of many QTLs representing the entire genome for the expression of tolerance. The strongly associated marker RM547 tagged with spikelet fertility under stress and the markers like RM228, RM205, RM247, RM242, INDEL3 and RM314 indirectly controlling the high temperature stress tolerance were detected through both mixed linear model and general linear model TASSEL analysis. These markers can be deployed as a resource for marker-assisted breeding program of high temperature stress tolerance.

Population Structure, Genetic Diversity and Molecular Marker-Trait Association Analysis for High Temperature Stress Tolerance in Rice.

Science.gov (United States)

Pradhan, Sharat Kumar; Barik, Saumya Ranjan; Sahoo, Ambika; Mohapatra, Sudipti; Nayak, Deepak Kumar; Mahender, Anumalla; Meher, Jitandriya; Anandan, Annamalai; Pandit, Elssa

2016-01-01

Rice exhibits enormous genetic diversity, population structure and molecular marker-traits associated with abiotic stress tolerance to high temperature stress. A set of breeding lines and landraces representing 240 germplasm lines were studied. Based on spikelet fertility percent under high temperature, tolerant genotypes were broadly classified into four classes. Genetic diversity indicated a moderate level of genetic base of the population for the trait studied. Wright's F statistic estimates showed a deviation of Hardy-Weinberg expectation in the population. The analysis of molecular variance revealed 25 percent variation between population, 61 percent among individuals and 14 percent within individuals in the set. The STRUCTURE analysis categorized the entire population into three sub-populations and suggested that most of the landraces in each sub-population had a common primary ancestor with few admix individuals. The composition of materials in the panel showed the presence of many QTLs representing the entire genome for the expression of tolerance. The strongly associated marker RM547 tagged with spikelet fertility under stress and the markers like RM228, RM205, RM247, RM242, INDEL3 and RM314 indirectly controlling the high temperature stress tolerance were detected through both mixed linear model and general linear model TASSEL analysis. These markers can be deployed as a resource for marker-assisted breeding program of high temperature stress tolerance.

Black molecular adsorber coatings for spaceflight applications

Science.gov (United States)

Abraham, Nithin S.; Hasegawa, Mark M.; Straka, Sharon A.

2014-09-01

The molecular adsorber coating is a new technology that was developed to mitigate the risk of on-orbit molecular contamination on spaceflight missions. The application of this coating would be ideal near highly sensitive, interior surfaces and instruments that are negatively impacted by outgassed molecules from materials, such as plastics, adhesives, lubricants, epoxies, and other similar compounds. This current, sprayable paint technology is comprised of inorganic white materials made from highly porous zeolite. In addition to good adhesion performance, thermal stability, and adsorptive capability, the molecular adsorber coating offers favorable thermal control characteristics. However, low reflectivity properties, which are typically offered by black thermal control coatings, are desired for some spaceflight applications. For example, black coatings are used on interior surfaces, in particular, on instrument baffles for optical stray light control. Similarly, they are also used within light paths between optical systems, such as telescopes, to absorb light. Recent efforts have been made to transform the white molecular adsorber coating into a black coating with similar adsorptive properties. This result is achieved by optimizing the current formulation with black pigments, while still maintaining its adsorption capability for outgassing control. Different binder to pigment ratios, coating thicknesses, and spray application techniques were explored to develop a black version of the molecular adsorber coating. During the development process, coating performance and adsorption characteristics were studied. The preliminary work performed on black molecular adsorber coatings thus far is very promising. Continued development and testing is necessary for its use on future contamination sensitive spaceflight missions.

Composites and blends from biobased materials

Energy Technology Data Exchange (ETDEWEB)

Kelley, S.S. [National Renewable Energy Laboratory, Golden, CO (United States)

1995-05-01

The program is focused on the development of composites and blends from biobased materials to use as membranes, high value plastics, and lightweight composites. Biobased materials include: cellulose derivative microporous materials, cellulose derivative copolymers, and cellulose derivative blends. This year`s research focused on developing an improved understanding of the molecular features that cellulose based materials with improved properties for gas separation applications. Novel cellulose ester membrane composites have been developed and are being evaluated under a collaborative research agreement with Dow Chemicals Company.

Performance of a Novel Hydrophobic Mesoporous Material for High Temperature Catalytic Oxidation of Naphthalene

Directory of Open Access Journals (Sweden)

Guotao Zhao

2014-01-01

Full Text Available A high surface area, hydrophobic mesoporous material, MFS, has been successfully synthesized by a hydrothermal synthesis method using a perfluorinated surfactant, SURFLON S-386, as the single template. N2 adsorption and TEM were employed to characterize the pore structure and morphology of MFS. Static water adsorption test indicates that the hydrophobicity of MFS is significantly higher than that of MCM-41. XPS and Py-GC/MS analysis confirmed the existence of perfluoroalkyl groups in MFS which led to its high hydrophobicity. MFS was used as a support for CuO in experiments of catalytic combustion of naphthalene, where it showed a significant advantage over MCM-41 and ZSM-5. SEM was helpful in understanding why CuO-MFS performed so well in the catalytic combustion of naphthalene. Experimental results indicated that MFS was a suitable support for catalytic combustion of large molecular organic compounds, especially for some high temperature catalytic reactions when water vapor was present.

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

KAUST Repository

Lee, Cheng-Kuang

2014-12-10

© 2014 American Chemical Society. The nanomorphologies of the bulk heterojunction (BHJ) layer of polymer solar cells are extremely sensitive to the electrode materials and thermal annealing conditions. In this work, the correlations of electrode materials, thermal annealing sequences, and resultant BHJ nanomorphological details of P3HT:PCBM BHJ polymer solar cell are studied by a series of large-scale, coarse-grained (CG) molecular simulations of system comprised of PEDOT:PSS/P3HT:PCBM/Al layers. Simulations are performed for various configurations of electrode materials as well as processing temperature. The complex CG molecular data are characterized using a novel extension of our graph-based framework to quantify morphology and establish a link between morphology and processing conditions. Our analysis indicates that vertical phase segregation of P3HT:PCBM blend strongly depends on the electrode material and thermal annealing schedule. A thin P3HT-rich film is formed on the top, regardless of bottom electrode material, when the BHJ layer is exposed to the free surface during thermal annealing. In addition, preferential segregation of P3HT chains and PCBM molecules toward PEDOT:PSS and Al electrodes, respectively, is observed. Detailed morphology analysis indicated that, surprisingly, vertical phase segregation does not affect the connectivity of donor/acceptor domains with respective electrodes. However, the formation of P3HT/PCBM depletion zones next to the P3HT/PCBM-rich zones can be a potential bottleneck for electron/hole transport due to increase in transport pathway length. Analysis in terms of fraction of intra- and interchain charge transports revealed that processing schedule affects the average vertical orientation of polymer chains, which may be crucial for enhanced charge transport, nongeminate recombination, and charge collection. The present study establishes a more detailed link between processing and morphology by combining multiscale molecular

High pressure 129I Moessbauer studies of GeI4 molecular crystals

International Nuclear Information System (INIS)

Pasternak, M.P.; Taylor, R.D.

1989-01-01

The Moessbauer effect in 129 I in conjunction with Diamond-Anvil-Cell high pressure techniques was applied to investigate the high pressure phase(s) of the molecular crystal GeI 4 . The 129 I Quadrupole Interaction was the main probe for characterizing the intermolecular structural transformation with pressure. With increasing pressure, at about 15 GPAa, the onset of a partial molecular-association phase (HP1) is first observed. In HP1 two out of the four iodines strongly overlap to form linear chains of GeI 4 . The HP1 phase coexists with the low pressure (LP) molecular phase, but its population increases with increasing pressure. At P ∼20 GPa a second high pressure phase (HP2) is identified where all four iodines strongly overlap to form a three dimensional, fully molecular-associated structure. With increasing pressure and at P > 20 GPa, HP2 is the only phase up to P = 34 GPa, the highest pressure used. A significant hysteresis of the relative abundances with pressure is observed. The isomer shift of the HP2 and HP1 structures is considerably larger than that of the LP one. 11 refs., 3 figs

High pressure 129I Moessbauer studies of GeI4 molecular crystals

International Nuclear Information System (INIS)

Pasternak, M.P.; Los Alamos National Lab.; Taylor, R.D.

1990-01-01

The Moessbauer effect in 129 I in cunjunction with Diamond-Anvil-Cell high pressure techniques was applied to investigate the high pressure phase(s) of the molecular crystal GeI 4 . The 129 I Quadrupole Interaction was the main probe for characterizing the intermolecular structural transformation with pressure. With increasing pressure, at about 15 GPa, the onset of a partial molecular-association phase (HP1) is first observed. In HP1 two out of the four iodines strongly overlap to form linear chains of GeI 4 . The HP1 phase coexists with the low pressure (LP) molecular phase, but its population increases with increasing pressure. At P≅20 GPa a second high pressure phase (HP2) is identified where all four iodines strongly overlap to form a three dimensional, fully molecular-associated structure. With increasing pressure and at P>20 GPa, HP2 is the only phase up to P=34 GPa, the highest pressure used. A significant hysteresis of the relative abundances with pressure is observed. The isomer shift of the HP2 and HP1 structures is considerably larger than that of the LP one. (orig.)

Effects of ionizing radiation on the properties of ultra-high molecular weight polyethylene (PE-UHMW)

International Nuclear Information System (INIS)

Kurth, M.

1990-01-01

Ultra high molecular weight polyethylene (PE-UHMW) is used in most artificial joint replacement devices. Prior to implantation in biological environment, radiatin sterilization by 60 Co or electron beam is common. It is well known that polyethylene exposed to ionizing radiation of any sort undergo physical changes due to chain scission and/or crosslinking. PE-UHMW sheets, 8 mm thick, were either 60 Co or electron beam irradiated, in the range of 10-150 kGy under air or nitrogen atmoshere. The crystallinity of the irradiated samples increases with the irradiation dose. The chain scission/crosslinking events ratio determine the network structure and the sol/gel ratio. The latter was found to depend on irradiation dose, radiation atmosphere and sample thickness. Moreover 60 Co-irradiation is about 5 times more effective in forming PE-UHMW gel than electron-irradiation. Besides the degree of crosslinking, the molecular weight distribution is the main determinant of the structural properties of PE-UHMW. Low molecular weight fractions were also found. Using a dose of 30 kGy ( 60 Co in air), the average molecular weight of the soluble part after extraction decreased from originally 2.3 million g/mol to 170.000 g/mol, corresponding to a factor of about 10. These changes in molecular weight have a strong influence on the mechanical properties of PE-UHMW. Crosslinking slightly increases the yield strength, while the elongation at break decreases. Long-term compressive creep is reduced if the material is irradiated. Obviously, increased crystallinity after oxidative chain scission affects a higher deformation resistance. Radiation crosslinked structures cause a significant increase in abrasion resistance. The above described structural changes occur even upon irradiation of very low doses as used during sterilization. This study will enable to reduce the radiation sterilization damage and thus to gain long term stability of PE-UHMW medical devices. (orig./BBR)

Si Functionalization With Dye Molecular as Light-Harvesting Material

International Nuclear Information System (INIS)

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

2015-01-01

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

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

Directory of Open Access Journals (Sweden)

Mark J Bradshaw

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

An ab initio molecular

Indian Academy of Sciences (India)

mechanisms of two molecular crystals: An ab initio molecular dynamics ... for Computation in Molecular and Materials Science and Department of Chemistry, School of ..... NSAF Foundation of National Natural Science Foun- ... Matter 14 2717.

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

KAUST Repository

Beaujuge, Pierre

2011-12-21

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

Redox-active Hybrid Materials for Pseudocapacitive Energy Storage

Science.gov (United States)

Boota, Muhammad

Organic-inorganic hybrid materials show a great promise for the purpose of manufacturing high performance electrode materials for electrochemical energy storage systems and beyond. Molecular level combination of two best suited components in a hybrid material leads to new or sometimes exceptional sets of physical, chemical, mechanical and electrochemical properties that makes them attractive for broad ranges of applications. Recently, there has been growing interest in producing redox-active hybrid nanomaterials for energy storage applications where generally the organic component provides high redox capacitance and the inorganic component offers high conductivity and robust support. While organic-inorganic hybrid materials offer tremendous opportunities for electrochemical energy storage applications, the task of matching the right organic material out of hundreds of natural and nearly unlimited synthetic organic molecules to appropriate nanostructured inorganic support hampers their electrochemical energy storage applications. We aim to present the recent development of redox-active hybrid materials for pseudocapacitive energy storage. We will show the impact of combination of suitable organic materials with distinct carbon nanostructures and/or highly conductive metal carbides (MXenes) on conductivity, charge storage performance, and cyclability. Combined experimental and molecular simulation results will be discussed to shed light on the interfacial organic-inorganic interactions, pseudocapacitive charge storage mechanisms, and likely orientations of organic molecules on conductive supports. Later, the concept of all-pseudocapacitive organic-inorganic asymmetric supercapacitors will be highlighted which open up new avenues for developing inexpensive, sustainable, and high energy density aqueous supercapacitors. Lastly, future challenges and opportunities to further tailor the redox-active hybrids will be highlighted.

Mechanical Components from Highly Recoverable, Low Apparent Modulus Materials

Science.gov (United States)

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

2015-01-01

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

Fluorine determination in coal using high-resolution graphite furnace molecular absorption spectrometry and direct solid sample analysis

Energy Technology Data Exchange (ETDEWEB)

Machado, Patrícia M.; Morés, Silvane; Pereira, Éderson R. [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Welz, Bernhard, E-mail: w.bernardo@terra.com.br [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Instituto Nacional de Ciência e Tecnologia do CNPq, INCT de Energia e Ambiente, Universidade Federal da Bahia, 40170-115 Salvador, BA (Brazil); Carasek, Eduardo [Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC (Brazil); Andrade, Jailson B. de [Instituto Nacional de Ciência e Tecnologia do CNPq, INCT de Energia e Ambiente, Universidade Federal da Bahia, 40170-115 Salvador, BA (Brazil)

2015-03-01

The absorption of the calcium mono-fluoride (CaF) molecule has been employed in this study for the determination of fluorine in coal using direct solid sample analysis and high-resolution continuum source graphite furnace molecular absorption spectrometry (HR-CS GF MAS). The rotational line at 606.440 nm was used for measuring the molecular absorption in the gas phase. The pyrolysis and vaporization temperatures were 700 °C and 2100 °C, respectively. Different chemical modifiers have been studied, such as Pd and Ir as permanent modifiers, and Pd and the mixed Pd/Mg modifier in solution. The limit of detection and the characteristic mass were 0.3 and 0.1 ng F, respectively. One certified reference material (CRM) of coal (NIST 1635) and four CRMs with a non-certified value for F (SARM 18, SARM 20, BCR 40, BCR 180) were used to evaluate the accuracy and precision of the method, obtaining good agreement (104%) with the certified value and with the informed values (ranging from 90 to 103%). - Highlights: • High-resolution Graphite Furnace Molecular Absorption Spectrometry (HR-GF MAS) • Fluorine has been determined using HR-GF MAS of the CaF molecule. • The CaF molecule was generated in a graphite furnace at a temperature of 2100 °C • Coal samples have been analyzed using direct solid sample introduction. • Aqueous standard solutions have been used for calibration.

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

Science.gov (United States)

Zeng, Linfei

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

Translucency and Strength of High Translucency Monolithic Zirconium Oxide Materials

Science.gov (United States)

2016-05-17

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

Multifunctional porphyrinic materials encapsulated into macronets with photo chemotherapeutic applications

Energy Technology Data Exchange (ETDEWEB)

Ion, R. -M.; Fierascu, R. -C.; Dimitriu, I. [Valahia University, Materials Science Department, Targoviste (Romania)

2008-07-01

Supramolecidar chemistry is expected to keep a high developing advanced of molecular devices based on multifunctional materials. Porphyrins and their analogues should play a significant role as a consequence of their catalytic, electrocatalytic, photochemical and photoelectrochemical properties. Such molecular materials contain a high porosity with large cavities and galleries that can be functionalization yielding to a desired chirality and structure. The functionalization implies inserting into macrocydic cavity, followed by auto-assembling as columnar aggregates. The obtained cavities are used as host for different molecular guests. H and J-aggregates of some porphyrins are based on the intermolecular interactions of 3-5 Kcal/mol per porphyrin face. The columnar structure formed by porphyrins has a length of 5 to 27 porphyrin unities. In this paper we focused on our own strategy based on coordination chemistry for the design and build-up of supermolecules and supra molecular structures constituted by a porphyrin (TSPPJ and a new and revolutionary method for stabilizing porphyrins (as organic part), by their incapsulation into supports with controlled porosity as macronets (as inorganic parts), obtaining some hybrids materials. Included are also their properties and potential applications. Key words: porphyrins, macronets, photochemotherapy.

Determination of diethylstilbestrol in seawater by molecularly imprinted solid-phase extraction coupled with high-performance liquid chromatography.

Science.gov (United States)

He, Xiuping; Mei, Xiaoqi; Wang, Jiangtao; Lian, Ziru; Tan, Liju; Wu, Wei

2016-01-15

An effective and highly selective molecularly imprinted material was prepared by suspension polymerization for the isolation and pre-concentration of synthetic estrogen diethylstilbestrol (DES) in seawater. The obtained MIPMs were proved to have more uniform size and porous structure, with maximum adsorption capacity of 8.43 mg g(-1) almost two times more than NIPMs (4.43 mg g(-1)). The MIPMs showed no significant deterioration of the adsorption capacity after five rounds of regeneration. An off-line molecularly imprinted solid phase extraction (MISPE) method followed by HPLC-DAD was proposed for the detection of DES in seawater, and recoveries were satisfactorily higher than 77%. Four seawater samples in aquaculture area were analyzed and 0.61 ng mL(-1) DES was detected in one sample. The result demonstrated that this method can be used for the rapid separation and clean up of trace residual of DES in seawater. Copyright © 2015 Elsevier Ltd. All rights reserved.

Rheology via nonequilibrium molecular dynamics

International Nuclear Information System (INIS)

Hoover, W.G.

1982-10-01

The equilibrium molecular dynamics formulated by Newton, Lagrange, and Hamilton has been modified in order to simulate rheologial molecular flows with fast computers. This modified Nonequilibrium Molecular Dynamics (NEMD) has been applied to fluid and solid deformations, under both homogeneous and shock conditions, as well as to the transport of heat. The irreversible heating associated with dissipation could be controlled by carrying out isothermal NEMD calculations. The new isothermal NEMD equations of motion are consistent with Gauss' 1829 Least-Constraint principle as well as certain microscopic equilibrium and nonequilibrium statistical formulations due to Gibbs and Boltzmann. Application of isothermal NEMD revealed high-frequency and high-strain-rate behavior for simple fluids which resembled the behavior of polymer solutions and melts at lower frequencies and strain rates. For solids NEMD produces plastic flows consistent with experimental observations at much lower strain rates. The new nonequilibrium methods also suggest novel formulations of thermodynamics in nonequilibrium systems and shed light on the failure of the Principle of Material Frame Indifference

Molecular Beam Epitaxy of lithium niobium oxide multifunctional materials

Science.gov (United States)

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

2017-04-01

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

Synthesis of molecularly imprinted dye-silica nanocomposites with high selectivity and sensitivity: Fluorescent imprinted sensor for rapid and efficient detection of τ-fluvalinate in vodka.

Science.gov (United States)

Wang, Yunyun; Wang, Jixiang; Cheng, Rujia; Sun, Lin; Dai, Xiaohui; Yan, Yongsheng

2018-04-01

An imprinted fluorescent sensor was fabricated based on SiO 2 nanoparticles encapsulated with a molecularly imprinted polymer containing allyl fluorescein. High fluorine cypermethirin as template molecules, methyl methacrylate as functional monomer, and allyl fluorescein as optical materials synthesized a core-shell fluorescent molecular imprinted sensor, which showed a high and rapid sensitivity and selectivity for the detection of τ-fluvalinate. The sensor presented appreciable sensitivity with a limit of 13.251 nM, rapid detection that reached to equilibrium within 3 min, great linear relationship in the relevant concentration range from 0 to 150 nM, and excellent selectivity over structural analogues. In addition, the fluorescent sensor demonstrated desirable regeneration ability (eight cycling operations). The molecularly imprinted polymers ensured specificity, while the fluorescent dyes provided the stabile sensitivity. Finally, an effective application of the sensor was implemented by the detection of τ-fluvalinate in real samples from vodka. The molecularly imprinted fluorescent sensor showed a promising potential in environmental monitoring and food safety. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular semiconductors photoelectrical properties and solar cells

CERN Document Server

Rees, Ch

1985-01-01

During the past thirty years considerable efforts have been made to design the synthesis and the study of molecular semiconductors. Molecular semiconductors - and more generally molecular materials - involve interactions between individual subunits which can be separately synthesized. Organic and metallo-organic derivatives are the basis of most of the molecular materials. A survey of the literature on molecular semiconductors leaves one rather confused. It does seem to be very difficult to correlate the molecular structure of these semiconductors with their experimental electrical properties. For inorganic materials a simple definition delimits a fairly homogeneous family. If an inorganic material has a conductivity intermediate between that of an 12 1 1 3 1 1 insulator « 10- n- cm- ) and that of a metal (> 10 n- cm- ), then it is a semiconductor and will exhibit the characteristic properties of this family, such as junction formation, photoconductivity, and the photovoltaic effect. For molecular compounds,...

Utility of molecular tests in cytopathology

Directory of Open Access Journals (Sweden)

Arthur David Somoza

2014-01-01

Full Text Available With the popularity of interventional radiology, diagnostic material obtained can be limited requiring critical decisions on making the best use of it. Molecular testing using nanogram amounts of tissue can add useful diagnostic information by improving sensitivity and/or specificity of the diagnosis. This review examines the use of molecular tests in cervical cytology, "indeterminate" thyroid cytology specimens, pancreatic cyst fluid, urinary tract and pulmonary adenocarcinoma cytologic material. Molecular human papillomavirus (HPV testing combined with cervical cytology increases sensitivity of detection of high grade lesions. In cytologically negative cases, the HPV negative predictive value endorses longer screening intervals. With the high prevalence of benign thyroid nodules, cytology plays a vital role in screening. However, 10-40% of the specimens obtained are cytologically indeterminate. Molecular analysis of these specimens can predict the malignant risk in these cases. Increased detection of pancreatic cysts has necessitated accurate pre-operative diagnosis delineating non-mucinous from mucinous cysts, which have a potential for progression to adenocarcinoma. Multimodal diagnosis of pancreatic cysts and molecular analysis help to clarify neoplastic risk; and in cases of limited fluid, may be the only available diagnostic information. Urothelial carcinoma (UC of the bladder, a common cancer with frequent recurrences, requires lifelong surveillance. The UroVysion ™ test kit can increase the sensitivity of detection of UC especially in cases of residual/recurrent carcinoma after therapy. Subsets of lung adenocarcinomas are now commonly targeted by therapies based on molecular mutation results of epidermal growth factor receptor, KRAS or echinoderm microtubule-associated protein-like 4-anaplastic lymphoma kinase re-arrangements. The move toward standardization of reporting of cytology specimens commencing with cervical smears and more

High Temperature Materials Interim Data Qualification Report

International Nuclear Information System (INIS)

Lybeck, Nancy

2010-01-01

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

Translucency and Strength of High-Translucency Monolithic Zirconium-Oxide Materials

Science.gov (United States)

2016-05-12

Capt Todd D. Church APPROVED: Translucency and Strength of High-Translucency Monolithic Zirconium -Oxide Materials C~t) Kraig/[ Vandewalle Date...copyrighted material in the thesis/dissertation manuscript entitled: "Translucency arid Strength of High-Translucency Monolithic Zirconium -Oxide...Translucency Monolithic Zirconium -Oxide Materials Abstract Dental materials manufacturers have developed more translucent monolithic zirconium oxide

TeraHertz Time Domain Spectroscopy of Astrophysical Analog Materials

Science.gov (United States)

Blake, Geoffrey

The section of the electromagnetic spectrum extending roughly from wavelengths of 3 millimeters to 30 microns is commonly known as the far-infrared or TeraHertz (THz) region. It contains the great majority of the photons emitted by the universe, and THz observations of molecules and dust are able penetrate deeply into molecular clouds, thus revealing the full history of star and planet formation. Accordingly, the successful deployments of the Herschel and SOFIA observatories, and the emerging capabilities of ALMA, are both revolutionizing our understanding of THz astrophysics and placing stringent demands on the generation of accurate laboratory data on the relevant gas phase and solid state materials detected. With APRA support, we have constructed a combined high bandwidth and high spectral resolution femtosecond THz Time Domain Spectroscopy (THz TDS) system and an FT-IR spectrometer, and coupled these instruments to a high vacuum chamber and cryostat and to gas phase cells including a molecular beam system. We have investigated solid materials from room temperature to 10 K, and can examine both refractory matter such as silicates and molecular ices. For the latter, we have demonstrated that the THz bands observed are uniquely sensitive to both the molecular structure of the ice and its thermal history, and thus that THz observations can provide novel insight into the dominant condensable materials in dense, cold regions. In the gas phase we can record doppler-limited data over at least a decade in bandwidth. While quite capable, the high vacuum cryostat can only study thick samples, especially ices, due to the fairly rapid adsorption of gases onto surfaces at low temperature under such conditions. It is therefore not possible to examine highly layered/structured samples or reactive species. We therefore propose here to upgrade the chamber/cryostat to ultrahigh vacuum, and implement additional sample preparation and characterization tools. With such modifications

A novel high resolution, high sensitivity SPECT detector for molecular imaging of cardiovascular diseases

Science.gov (United States)

Cusanno, F.; Argentieri, A.; Baiocchi, M.; Colilli, S.; Cisbani, E.; De Vincentis, G.; Fratoni, R.; Garibaldi, F.; Giuliani, F.; Gricia, M.; Lucentini, M.; Magliozzi, M. L.; Majewski, S.; Marano, G.; Musico, P.; Musumeci, M.; Santavenere, F.; Torrioli, S.; Tsui, B. M. W.; Vitelli, L.; Wang, Y.

2010-05-01

Cardiovascular diseases are the most common cause of death in western countries. Understanding the rupture of vulnerable atherosclerotic plaques and monitoring the effect of innovative therapies of heart failure is of fundamental importance. A flexible, high resolution, high sensitivity detector system for molecular imaging with radionuclides on small animal models has been designed for this aim. A prototype has been built using tungsten pinhole and LaBr3(Ce) scintillator coupled to Hamamatsu Flat Panel PMTs. Compact individual-channel readout has been designed, built and tested. Measurements with phantoms as well as pilot studies on mice have been performed, the results show that the myocardial perfusion in mice can be determined with sufficient precision. The detector will be improved replacing the Hamamatsu Flat Panel with Silicon Photomultipliers (SiPMs) to allow integration of the system with MRI scanners. Application of LaBr3(Ce) scintillator coupled to photosensor with high photon detection efficiency and excellent energy resolution will allow dual-label imaging to monitor simultaneously the cardiac perfusion and the molecular targets under investigation during the heart therapy.

Just Working with the Cellular Machine: A High School Game for Teaching Molecular Biology

Science.gov (United States)

Cardoso, Fernanda Serpa; Dumpel, Renata; Gomes da Silva, Luisa B.; Rodrigues, Carlos R.; Santos, Dilvani O.; Cabral, Lucio Mendes; Castro, Helena C.

2008-01-01

Molecular biology is a difficult comprehension subject due to its high complexity, thus requiring new teaching approaches. Herein, we developed an interdisciplinary board game involving the human immune system response against a bacterial infection for teaching molecular biology at high school. Initially, we created a database with several…

Elevated levels of high-molecular-weight adiponectin in type 1 diabetes

DEFF Research Database (Denmark)

Leth, H.; Andersen, K.K.; Frystyk, J.

2008-01-01

BACKGROUND: Several studies have shown that type 1 diabetic patients have elevated total levels of the adipocyte-derived adipocytokine adiponectin. However, adiponectin circulates in three different subforms, and the high-molecular-weight (HMW) subform is believed to be the primary biologically...... active form. The effects of the medium-molecular-weight (MMW) subform and the low-molecular-weight (LMW) subform are still unresolved. PURPOSE: The objective of the study was to investigate the distribution of the three molecular subforms of adiponectin in well-characterized groups of type 1 diabetics...... with varying degrees of nephropathy as well as in healthy control subjects. STUDY POPULATION: Two hundred seven individuals were included: 58 type 1 diabetics with normoalbuminuria, 46 with microalbuminuria, 46 with macroalbuminuria, and 57 matched controls. METHODS: The HMW, MMW, and LMW subforms were...

New High-Energy Nanofiber Anode Materials

Energy Technology Data Exchange (ETDEWEB)

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

2013-11-15

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

Poly[n]catenanes: Synthesis of molecular interlocked chains

Science.gov (United States)

Wu, Qiong; Rauscher, Phillip M.; Lang, Xiaolong; Wojtecki, Rudy J.; de Pablo, Juan J.; Hore, Michael J. A.; Rowan, Stuart J.

2017-12-01

As the macromolecular version of mechanically interlocked molecules, mechanically interlocked polymers are promising candidates for the creation of sophisticated molecular machines and smart soft materials. Poly[n]catenanes, where the molecular chains consist solely of interlocked macrocycles, contain one of the highest concentrations of topological bonds. We report, herein, a synthetic approach toward this distinctive polymer architecture in high yield (~75%) via efficient ring closing of rationally designed metallosupramolecular polymers. Light-scattering, mass spectrometric, and nuclear magnetic resonance characterization of fractionated samples support assignment of the high-molar mass product (number-average molar mass ~21.4 kilograms per mole) to a mixture of linear poly[7-26]catenanes, branched poly[13-130]catenanes, and cyclic poly[4-7]catenanes. Increased hydrodynamic radius (in solution) and glass transition temperature (in bulk materials) were observed upon metallation with Zn2+.

Steroidogenic activity of high molecular weight forms of ACTH

International Nuclear Information System (INIS)

Gasson, J.C.

1979-01-01

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

Loss of high-molecular-weight cytokeratin antigenicity in prostate tissue obtained by transurethral resections

DEFF Research Database (Denmark)

Multhaupt, H A; Fessler, J N; Warhol, M J

2000-01-01

could be restored in these specimens by antigen retrieval in a low pH citrate buffer using a microwave heat technique. Keratin staining in needle biopsies and total prostatectomies was unaffected. CONCLUSION: In summary, our results indicate the technique of transurethral resection results in a specific......OBJECTIVE: Staining of prostatic basal cells for the expression of high-molecular-weight cytokeratin has been suggested as a way of distinguishing benign from malignant prostate glands. We evaluated the utility of high-molecular-weight cytokeratin in the diagnosis of malignancy in prostate...... specimens obtained in various ways. DESIGN: Prostate tissues obtained from needle biopsies, transurethral resections, and total prostatectomies were immunostained with monoclonal antibody 34betaE12, an antibody directed against high-molecular-weight cytokeratins. RESULTS: Antiserum to high...

Performance of thermoluminescent materials for high dose dosimetry

International Nuclear Information System (INIS)

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

2008-01-01

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

Some aspects on the conditioning of the molecular sieves waste

International Nuclear Information System (INIS)

Deneanu, N.; Dulama, M.; Teoreanu, I.

2009-01-01

The paper deals with a systematic approach of some important problems, concerning the conditioning of the molecular sieves wastes resulted from Cernavoda Nuclear Power Plant using binder materials, ensuring the prerequisites for elaboration of the recipes of the waste forms. In order to justify the more or less different behavior of wide range of potential binder materials (high alumina cement, Type II Portland blast furnace cement, Type I normal Portland cement) in relation to the molecular sieves content, within the paper there were studied the leach rates of tritium and the compressive strengths. Moreover, the research work took into consideration the correlations between composition-processing-proprieties, mixing properties (workability) and hardening process (setting time). Typical properties and limits of the molecular sieves waste forms could meet the Waste Acceptance Criteria of the disposal site. The experimental results suggest that, the normal Portland cement is the best binder material for immobilizing molecular sieves wastes while addition of sand and dispersed agent into matrices would greatly enhance the properties of the waste forms. (authors)

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

Science.gov (United States)

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

2018-01-02

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

Determination of boron isotope ratios by high-resolution continuum source molecular absorption spectrometry using graphite furnace vaporizers

Science.gov (United States)

Abad, Carlos; Florek, Stefan; Becker-Ross, Helmut; Huang, Mao-Dong; Heinrich, Hans-Joachim; Recknagel, Sebastian; Vogl, Jochen; Jakubowski, Norbert; Panne, Ulrich

2017-10-01

Boron isotope amount ratios n(10B)/n(11B) have been determined by monitoring the absorption spectrum of boron monohydride (BH) in a graphite furnace using high-resolution continuum source molecular absorption spectrometry (HR-CS-MAS). Bands (0 → 0) and (1 → 1) for the electronic transition X1Σ+ → A1Π were evaluated around wavelengths 433.1 nm and 437.1 nm respectively. Clean and free of memory effect molecular spectra of BH were recorded. In order to eliminate the memory effect of boron, a combination of 2% (v/v) hydrogen gas in argon and 1% trifluoromethane in argon, an acid solution of calcium chloride and mannitol as chemical modifiers was used. Partial least square regression (PLS) for analysis of samples and reference materials were applied. For this, a spectral library with different isotopes ratios for PLS regression was built. Results obtained around the 433.1 nm and 437.1 nm spectral regions are metrologically compatible with those reported by mass spectrometric methods. Moreover, for the evaluated region of 437 nm, an accuracy of 0.15‰ is obtained as the average deviation from the isotope reference materials. Expanded uncertainties with a coverage factor of k = 2 range between 0.15 and 0.44‰. This accuracy and precision are compatible with those obtained by mass spectrometry for boron isotope ratio measurements.

High-Performance Near-Infrared Phototransistor Based on n-Type Small-Molecular Organic Semiconductor

KAUST Repository

Li, Feng; Chen, Yin; Ma, Chun; Buttner, Ulrich; Leo, Karl; Wu, Tao

2016-01-01

A solution-processed near-infrared (NIR) organic phototransistor (OPT) based on n-type organic small molecular material BODIPY-BF2 has been successfully fabricated. Its unprecedented performance, as well as its easy fabrication and good stability, mark this BODIPY-BF2 based OPT device as a very promising candidate for optoelectronic applications in the NIR regime.

High-Performance Near-Infrared Phototransistor Based on n-Type Small-Molecular Organic Semiconductor

KAUST Repository

Li, Feng

2016-12-13

A solution-processed near-infrared (NIR) organic phototransistor (OPT) based on n-type organic small molecular material BODIPY-BF2 has been successfully fabricated. Its unprecedented performance, as well as its easy fabrication and good stability, mark this BODIPY-BF2 based OPT device as a very promising candidate for optoelectronic applications in the NIR regime.

Evaluation of electronic states of implanted materials by molecular orbital calculation

International Nuclear Information System (INIS)

Saito, Jun-ichi; Kano, Shigeki

1997-07-01

In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

Molecular Motions in Functional Self-Assembled Nanostructures

Directory of Open Access Journals (Sweden)

Jean-Marc Saiter

2013-01-01

Full Text Available The construction of “smart” materials able to perform specific functions at the molecular scale through the application of various stimuli is highly attractive but still challenging. The most recent applications indicate that the outstanding flexibility of self-assembled architectures can be employed as a powerful tool for the development of innovative molecular devices, functional surfaces and smart nanomaterials. Structural flexibility of these materials is known to be conferred by weak intermolecular forces involved in self-assembly strategies. However, some fundamental mechanisms responsible for conformational lability remain unexplored. Furthermore, the role played by stronger bonds, such as coordination, ionic and covalent bonding, is sometimes neglected while they can be employed readily to produce mechanically robust but also chemically reversible structures. In this review, recent applications of structural flexibility and molecular motions in self-assembled nanostructures are discussed. Special focus is given to advanced materials exhibiting significant performance changes after an external stimulus is applied, such as light exposure, pH variation, heat treatment or electromagnetic field. The crucial role played by strong intra- and weak intermolecular interactions on structural lability and responsiveness is highlighted.

Investigating the relative influences of molecular dimensions and binding energies on diffusivities of guest species inside nanoporous crystalline materials

NARCIS (Netherlands)

Krishna, R.; van Baten, J.M.

2012-01-01

The primary objective of this article is to investigate the relative influences of molecular dimensions and adsorption binding energies on unary diffusivities of guest species inside nanoporous crystalline materials such as zeolites and metal-organic frameworks (MOFs). The investigations are based

Introduction to superconductivity and high-Tc materials

International Nuclear Information System (INIS)

Cyrot, M.; Pavuna, D.

1991-01-01

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

Towards molecular imaging by means of MRI

NARCIS (Netherlands)

Norek, M.

2008-01-01

The work presented in the thesis is focused on the design of highly efficient contrast agents for molecular imaging by means of MRI based on the detailed physical characterization of the given material. Specifically, attention is paid on the development of contrast agents for magnetic fields higher

Development of high purity niobium material for superconducting cavities

International Nuclear Information System (INIS)

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

1993-01-01

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

A high absorbance material for solar collectors' applications

International Nuclear Information System (INIS)

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

2013-01-01

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

Synthesis and reforming of high molecular-weigth compounds by the utilization of radiation

International Nuclear Information System (INIS)

Machi, Sueo

1976-01-01

Radiation effects on the synthesis are reforming of high molecular-weight compounds are reviewed. The report is divided into four main parts. The first part deals with the characteristics of the radiation processing. The reaction can be started in a wide range of temperature including very low temperature. Catalysts are unnecessary. The reaction velocity is fast, and the reaction in solid phase can be started uniformly. And the quality of products is well controllable. The second part deals with the synthesis of high molecular-weight compounds by radiation polymerization. Radical polymerization and ionizing polymerization, gas phase and liquid phase polymerization, the polymerization and copolymerization of fluorine-containing monomers, and solid phase polymerization and low temperature polymerization are included in this part. Attention is directed to the continuous production system for the radiation polymerization of ethylene developed by Japan Atomic Energy Research Institute. The third part deals with the reforming of high molecular-weight compounds by radiation graft polymerization. The combination of backbone polymers and monomers for reforming plastics and fibers, the membranes for reverse osmosis, porous membranes, and ion exchange membranes are included. The fourth part deals with the reforming of high molecular-weight compounds by the cross-linking. Polyethylene, PVC, ethyl acrylate copolymer and the like are included. (Iwakiri, K.)

New Materials for High Temperature Thermoelectric Power Generation

Energy Technology Data Exchange (ETDEWEB)

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

2016-02-03

The scope of this proposal was to develop two new high ZT materials with enhanced properties for the n- and p-leg of a thermoelectric device capable of operating at a maximum temperature of 1275 K and to demonstrate the efficiency in a working device. Nanostructured composites and new materials based on n– and p–type nanostructured Si_1-xGe_x (ZT1273K ~ 1) and the recently discovered p–type high temperature Zintl phase material, Yb₁₄MnSb₁₁ (ZT_1273K ~1) were developed and tested in a working device.

High-pressure torsion for new hydrogen storage materials.

Science.gov (United States)

Edalati, Kaveh; Akiba, Etsuo; Horita, Zenji

2018-01-01

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

Research study of conjugate materials; Conjugate material no chosa kenkyu

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-03-01

The paper reported an introductory research on possibilities of new glass `conjugate materials.` The report took up the structure and synthetic process of conjugate materials to be researched/developed, classified them according to structural elements on molecular, nanometer and cluster levels, and introduced the structures and functions. Further, as glasses with new functions to be proposed, the paper introduced transparent and high-strength glass used for houses and vehicles, light modulation glass which realizes energy saving and optical data processing, and environmentally functional glass which realizes environmental cleaning or high performance biosensor. An initial survey was also conducted on rights of intellectual property to be taken notice of in Japan and abroad in the present situation. Reports were summed up and introduced of Osaka National Research Institute, Electrotechnical Laboratory, and National Industrial Research Institute of Nagoya which are all carrying out leading studies of conjugate materials. 235 refs., 135 figs., 6 tabs.

Material constraints on high-speed design

Science.gov (United States)

Bucur, Diana; Militaru, Nicolae

2015-02-01

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

Segmentation of low‐cost high efficiency oxide‐based thermoelectric materials

DEFF Research Database (Denmark)

Le, Thanh Hung; Van Nong, Ngo; Linderoth, Søren

2015-01-01

Thermoelectric (TE) oxide materials have attracted great interest in advanced renewable energy research owing to the fact that they consist of abundant elements, can be manufactured by low-cost processing, sustain high temperatures, be robust and provide long lifetime. However, the low conversion...... efficiency of TE oxides has been a major drawback limiting these materials to broaden applications. In this work, theoretical calculations are used to predict how segmentation of oxide and semimetal materials, utilizing the benefits of both types of materials, can provide high efficiency, high temperature...... oxide-based segmented legs. The materials for segmentation are selected by their compatibility factors and their conversion efficiency versus material cost, i.e., “efficiency ratio”. Numerical modelling results showed that conversion efficiency could reach values of more than 10% for unicouples using...

The Effect of Interactive, Three Dimensional, High Speed Simulations on High School Science Students' Conceptions of the Molecular Structure of Water.

Science.gov (United States)

Hakerem, Gita; And Others

The Water and Molecular Networks (WAMNet) Project uses graduate student written Reduced Instruction Set Computing (RISC) computer simulations of the molecular structure of water to assist high school students learn about the nature of water. This study examined: (1) preconceptions concerning the molecular structure of water common among high…

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

Science.gov (United States)

Braams, Bastiaan J.; Chung, Hyun-Kyung

2013-09-01

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

3D material cytometry (3DMaC): a very high-replicate, high-throughput analytical method using microfabricated, shape-specific, cell-material niches.

Science.gov (United States)

Parratt, Kirsten; Jeong, Jenny; Qiu, Peng; Roy, Krishnendu

2017-08-08

Studying cell behavior within 3D material niches is key to understanding cell biology in health and diseases, and developing biomaterials for regenerative medicine applications. Current approaches to studying these cell-material niches have low throughput and can only analyze a few replicates per experiment resulting in reduced measurement assurance and analytical power. Here, we report 3D material cytometry (3DMaC), a novel high-throughput method based on microfabricated, shape-specific 3D cell-material niches and imaging cytometry. 3DMaC achieves rapid and highly multiplexed analyses of very high replicate numbers ("n" of 10 4 -10 6 ) of 3D biomaterial constructs. 3DMaC overcomes current limitations of low "n", low-throughput, and "noisy" assays, to provide rapid and simultaneous analyses of potentially hundreds of parameters in 3D biomaterial cultures. The method is demonstrated here for a set of 85 000 events containing twelve distinct cell-biomaterial micro-niches along with robust, customized computational methods for high-throughput analytics with potentially unprecedented statistical power.

Molecular nanomagnets: Syntheses and characterization of high nuclearity transition metal complexes

Science.gov (United States)

Foguet-Albiol, Maria D.

2006-12-01

High nuclearity transition metal complexes have attracted a lot of attention because of their aesthetically pleasant structures and/or their potential applications. The fusion of the world of magnetism with the exciting research in physics and chemistry led to the realization of interesting types of materials that can function as nanoscale magnetic particles. The study of the magnetism of inorganic complexes and especially the study of these molecular nanomagnets (or single-molecule magnets, SMMs) is a field that has generated intense interest in the scientific community. Interest in these molecular nanomagnets arises as part of a broader investigation of nanomagnetism (and nanotechnology), as these represent the ultimate step in device miniaturization. The primary purpose of this dissertation is the development of new synthetic methods intended for the preparation of novel single-molecule magnets (SMMs). The definition of the "bottom-up approach" is to increase the size of molecules by adding new magnetic centers; this is attractive but does not actually reflect how the chemistry takes place. Various strategies have been employed in developing the aforementioned synthetic methods which include the use of mononuclear as well as preformed clusters as starting materials; and the introduction of new alcohol based ligands as N-methyldiethanolamine (mdaH2) and triethanolamine (teaH3), since currently only a few alcohol based ligands have been used by different research groups. Many of these efforts have led to the isolation of new polynuclear Mn clusters with nuclearities ranging all the way from four to thirty-one. Additionally, a family of related Fe7 complexes has been synthesized. The transition metal cluster chemistry has also been extended to nickel-containing species. Many of these polynulear transition metal complexes function as single-molecule magnets. An additional research direction discussed herein is the study of the exchange-coupled dimer of single

Molecular tailoring of solid surfaces

Energy Technology Data Exchange (ETDEWEB)

Evenson, Simon Alan

1997-07-01

The overall performance of a material can be dramatically improved by tailoring its surface at the molecular level. The aim of this project was to develop a universal technique for attaching dendrimers (well-defined, nanoscale, functional polymers) and Jeffamines (high molecular weight polymer chains) to the surface of any shaped solid substrate. This desire for controlled functionalization is ultimately driven by the need to improve material compatibility in various biomedical applications. Atomic force microscopy (AFM) was used initially to study the packing and structure of Langmuir-Blodgett films on surfaces, and subsequently resulted in the first visualization of individual, spherically shaped, nanoscopic polyamidoamine dendrimers. The next goal was to develop a methodology for attaching such macromolecules to inert surfaces. Thin copolymer films were deposited onto solid substrates to produce materials with a fixed concentration of surface anhydride groups. Vapor-phase functionalization reactions were then carried out with trifluorinated amines to confirm the viability of this technique to bond molecules to surfaces. Finally, pulsed plasma polymerization of maleic anhydride took this approach one stage further, by forming well-adhered polymer films containing a predetermined concentration of reactive anhydride groups. Subsequent functionalization reactions led to the secure attachment of dendrimers and Jeffamines at any desired packing density. An alternative route to biocompatibilization used 1,2-ethanedithiol to yield thiolated surfaces containing very high polymeric sulfur : carbon ratios. (author)

Molecular tailoring of solid surfaces

International Nuclear Information System (INIS)

Evenson, Simon Alan

1997-01-01

The overall performance of a material can be dramatically improved by tailoring its surface at the molecular level. The aim of this project was to develop a universal technique for attaching dendrimers (well-defined, nanoscale, functional polymers) and Jeffamines (high molecular weight polymer chains) to the surface of any shaped solid substrate. This desire for controlled functionalization is ultimately driven by the need to improve material compatibility in various biomedical applications. Atomic force microscopy (AFM) was used initially to study the packing and structure of Langmuir-Blodgett films on surfaces, and subsequently resulted in the first visualization of individual, spherically shaped, nanoscopic polyamidoamine dendrimers. The next goal was to develop a methodology for attaching such macromolecules to inert surfaces. Thin copolymer films were deposited onto solid substrates to produce materials with a fixed concentration of surface anhydride groups. Vapor-phase functionalization reactions were then carried out with trifluorinated amines to confirm the viability of this technique to bond molecules to surfaces. Finally, pulsed plasma polymerization of maleic anhydride took this approach one stage further, by forming well-adhered polymer films containing a predetermined concentration of reactive anhydride groups. Subsequent functionalization reactions led to the secure attachment of dendrimers and Jeffamines at any desired packing density. An alternative route to biocompatibilization used 1,2-ethanedithiol to yield thiolated surfaces containing very high polymeric sulfur : carbon ratios. (author)

High density data storage principle, technology, and materials

CERN Document Server

Zhu, Daoben

2009-01-01

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

Molecular Genetic Characterization of Mutagenesis Using a Highly Sensitive Single-Stranded DNA Reporter System in Budding Yeast.

Science.gov (United States)

Chan, Kin

2018-01-01

Mutations are permanent alterations to the coding content of DNA. They are starting material for the Darwinian evolution of species by natural selection, which has yielded an amazing diversity of life on Earth. Mutations can also be the fundamental basis of serious human maladies, most notably cancers. In this chapter, I describe a highly sensitive reporter system for the molecular genetic analysis of mutagenesis, featuring controlled generation of long stretches of single-stranded DNA in budding yeast cells. This system is ~100- to ~1000-fold more susceptible to mutation than conventional double-stranded DNA reporters, and is well suited for generating large mutational datasets to investigate the properties of mutagens.

Optimising molecular diagnostic capacity for effective control of tuberculosis in high-burden settings.

Science.gov (United States)

Sabiiti, W; Mtafya, B; Kuchaka, D; Azam, K; Viegas, S; Mdolo, A; Farmer, E C W; Khonga, M; Evangelopoulos, D; Honeyborne, I; Rachow, A; Heinrich, N; Ntinginya, N E; Bhatt, N; Davies, G R; Jani, I V; McHugh, T D; Kibiki, G; Hoelscher, M; Gillespie, S H

2016-08-01

The World Health Organization's 2035 vision is to reduce tuberculosis (TB) associated mortality by 95%. While low-burden, well-equipped industrialised economies can expect to see this goal achieved, it is challenging in the low- and middle-income countries that bear the highest burden of TB. Inadequate diagnosis leads to inappropriate treatment and poor clinical outcomes. The roll-out of the Xpert(®) MTB/RIF assay has demonstrated that molecular diagnostics can produce rapid diagnosis and treatment initiation. Strong molecular services are still limited to regional or national centres. The delay in implementation is due partly to resources, and partly to the suggestion that such techniques are too challenging for widespread implementation. We have successfully implemented a molecular tool for rapid monitoring of patient treatment response to anti-tuberculosis treatment in three high TB burden countries in Africa. We discuss here the challenges facing TB diagnosis and treatment monitoring, and draw from our experience in establishing molecular treatment monitoring platforms to provide practical insights into successful optimisation of molecular diagnostic capacity in resource-constrained, high TB burden settings. We recommend a holistic health system-wide approach for molecular diagnostic capacity development, addressing human resource training, institutional capacity development, streamlined procurement systems, and engagement with the public, policy makers and implementers of TB control programmes.

Molecular Science Research Center annual report

Energy Technology Data Exchange (ETDEWEB)

Knotek, M.L.

1991-01-01

The Chemical Structure and Dynamics group is studying chemical kinetics and reactions dynamics of terrestrial and atmospheric processes as well as the chemistry of complex waste forms and waste storage media. Staff are using new laser systems and surface-mapping techniques in combination with molecular clusters that mimic adsorbate/surface interactions. The Macromolecular Structure and Dynamics group is determining biomolecular structure/function relationships for processes the control the biological transformation of contaminants and the health effects of toxic substances. The Materials and Interfaces program is generating information needed to design and synthesize advanced materials for the analysis and separation of mixed chemical waste, the long-term storage of concentrated hazardous materials, and the development of chemical sensors for environmental monitoring of various organic and inorganic species. The Theory, Modeling, and Simulation group is developing detailed molecular-level descriptions of the chemical, physical, and biological processes in natural and contaminated systems. Researchers are using the full spectrum of computational techniques. The Computer and Information Sciences group is developing new approaches to handle vast amounts of data and to perform calculations for complex natural systems. The EMSL will contain a high-performance computing facility, ancillary computing laboratories, and high-speed data acquisition systems for all major research instruments.

Feedback from deeply embedded low- and high-mass protostars. Surveying hot molecular gas with Herschel

NARCIS (Netherlands)

Karska, Agata

2014-01-01

Protostars interact violently with their natal cocoons within dense molecular clouds. Characterizing this feedback is key to understanding the efficiency of the star formation process and the chemical processing of material that will be available for planet formation. In this thesis, the imprints

A highly efficient silole-containing dithienylethene with excellent thermal stability and fatigue resistance: a promising candidate for optical memory storage materials.

Science.gov (United States)

Chan, Jacky Chi-Hung; Lam, Wai Han; Yam, Vivian Wing-Wah

2014-12-10

Diarylethene compounds are potential candidates for applications in optical memory storage systems and photoswitchable molecular devices; however, they usually show low photocycloreversion quantum yields, which result in ineffective erasure processes. Here, we present the first highly efficient photochromic silole-containing dithienylethene with excellent thermal stability and fatigue resistance. The photochemical quantum yields for photocyclization and photocycloreversion of the compound are found to be high and comparable to each other; the latter of which is rarely found in diarylethene compounds. These would give rise to highly efficient photoswitchable material with effective writing and erasure processes. Incorporation of the silole moiety as a photochromic dithienylethene backbone also was demonstrated to enhance the thermal stability of the closed form, in which the thermal backward reaction to the open form was found to be negligible even at 100 °C, which leads to a promising candidate for use as photoswitchable materials and optical memory storage.

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.

Development of High-frequency Soft Magnetic Materials for Power Electronics

Directory of Open Access Journals (Sweden)

LIU Jun-chang

2017-05-01

Full Text Available The new requirements of high-frequency magnetic properties are put forward for electronic components with the rapid development of power electronics industry and the use of new electromagnetic materials. The properties of magnetic core, which is the key unit of electronic components, determine the performance of electronic components directly. Therefore, it's necessary to study the high-frequency soft magnetic materials. In this paper, the development history of four types of soft magnetic materials was reviewed. The advantages and disadvantages of each kind of soft magnetic materials and future development trends were pointed out. The emphases were placed on the popular soft magnetic composite materials in recent years. The tendency is to develop high-frequency soft magnetic composite materials with the particle size controllable, uniform coating layer on the core and a mass production method from laboratory to industrialization.

High-volume recycled materials for sustainable pavement construction.

Science.gov (United States)

2017-05-01

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

Second harmonic generation in a molecular magnetic chain

Science.gov (United States)

Cavigli, L.; Sessoli, R.; Gurioli, M.; Bogani, L.

2006-05-01

A setup for the determination of all the components of the second harmonic generation tensor in molecular materials is presented. It allows overcoming depletion problems, which one can expect to be common in molecular systems. A preliminary characterization of the nonlinear properties of the single chain magnet CoPhOMe is carried out. We observe a high second harmonic signal, comparable to that of urea, and show that the bulk contributions are dominant over the surface ones.

Selected materials of the international workshop on radiation risk and its origin at molecular and cellular level

International Nuclear Information System (INIS)

Pinak, Miroslav

2003-11-01

The workshop ''International Workshop on Radiation Risk and its Origin at Molecular and Cellular Level'' was held at The Tokai Research Establishment, Japan Atomic Energy Research Institute, on the 6th and 7th of February 2003. The Laboratory of Radiation Risk Analysis of JAERI organized it. This international workshop attracted scientists from several different scientific areas, including radiation physics, radiation biology, molecular biology, crystallography of biomolecules, modeling and bio-informatics. Several foreign and domestic keynote speakers addresses the very fundamental areas of radiation risk and tried to establish a link between the fundamental studies at the molecular and cellular level and radiation damages at the organism. The symposium consisted of 13 oral lectures, 10 poster presentations and panel discussion. The 108 participants attended the workshop. This publication comprises of proceedings of oral and poster presentations where available. For the rest of contributions the abstracts or/and selections of presentation materials are shown instead. The 5 papers are indexed individually. (J.P.N.)

Powder metallurgical high performance materials. Proceedings. Volume 2: P/M hard materials

Energy Technology Data Exchange (ETDEWEB)

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

2001-07-01

The proceedings of these seminars form an impressive chronicle of the continued progress in the understanding of refractory metals and cemented carbides and in their manufacture and application. There the ingenuity and assiduous work of thousands of scientists and engineers striving for progress in the field of powder metallurgy is documented in more than 2000 contributions covering some 30000 pages. The 15{sup th} Plansee Seminar was convened under the general theme 'Powder Metallurgical High Performance Materials'. Under this broadened perspective the seminar will strive to look beyond the refractory metals and cemented carbides, which remain at its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. (author)

Powder metallurgical high performance materials. Proceedings. Volume 2: P/M hard materials

International Nuclear Information System (INIS)

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

2001-01-01

The proceedings of these seminars form an impressive chronicle of the continued progress in the understanding of refractory metals and cemented carbides and in their manufacture and application. There the ingenuity and assiduous work of thousands of scientists and engineers striving for progress in the field of powder metallurgy is documented in more than 2000 contributions covering some 30000 pages. The 15 th Plansee Seminar was convened under the general theme 'Powder Metallurgical High Performance Materials'. Under this broadened perspective the seminar will strive to look beyond the refractory metals and cemented carbides, which remain at its focus, to novel classes of materials, such as intermetallic compounds, with potential for high temperature applications. (author)

Adaptive sampling strategies with high-throughput molecular dynamics

Science.gov (United States)

Clementi, Cecilia

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

Laser application in high temperature materials

International Nuclear Information System (INIS)

Ohse, R.W.

1988-01-01

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

Highly luminescent hybrid materials based on smectites with polyethylene glycol modified with rhodamine fluorophore

Czech Academy of Sciences Publication Activity Database