Exploring coherent transport through π-stacked systems for molecular electronic devices

DEFF Research Database (Denmark)

Li, Qian; Solomon, Gemma

2014-01-01

Understanding electron transport across π-stacked systems can help to elucidate the role of intermolecular tunneling in molecular junctions and potentially with the design of high-efficiency molecular devices. Here we show how conjugation length and substituent groups influence the electron trans...

Adaptive self-assembly and induced-fit transformations of anion-binding metal-organic macrocycles

Science.gov (United States)

Zhang, Ting; Zhou, Li-Peng; Guo, Xiao-Qing; Cai, Li-Xuan; Sun, Qing-Fu

2017-06-01

Container-molecules are attractive to chemists due to their unique structural characteristics comparable to enzymes and receptors in nature. We report here a family of artificial self-assembled macrocyclic containers that feature induced-fit transformations in response to different anionic guests. Five metal-organic macrocycles with empirical formula of MnL2n (M=Metal L=Ligand n=3, 4, 5, 6, 7) are selectively obtained starting from one simple benzimidazole-based ligand and square-planar palladium(II) ions, either by direct anion-adaptive self-assembly or induced-fit transformations. Hydrogen-bonding interactions between the inner surface of the macrocycles and the anionic guests dictate the shape and size of the product. A comprehensive induced-fit transformation map across all the MnL2n species is drawn, with a representative reconstitution process from Pd7L14 to Pd3L6 traced in detail, revealing a gradual ring-shrinking mechanism. We envisage that these macrocyclic molecules with adjustable well-defined hydrogen-bonding pockets will find wide applications in molecular sensing or catalysis.

Phosphorus-containing macrocyclic compounds: synthesis and properties

International Nuclear Information System (INIS)

Knyazeva, I R; Burilov, Alexander R; Pudovik, Michael A; Habicher, Wolf D

2013-01-01

Main trends in the development of methods for the synthesis of phosphorus-containing macrocyclic compounds in the past 15 years are considered. Emphasis is given to reactions producing macrocyclic structures with the participation of a phosphorus atom and other functional groups involved in organophosphorus molecules and to modifications of macrocycles by phosphorus compounds in different valence states. Possibilities of the practical application of phosphorus-containing macrocyclic compounds in difference areas of science and engineering are discussed. The bibliography includes 205 references.

First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by Molecular π Stacking

Science.gov (United States)

Tamura, Hiroyuki; Huix-Rotllant, Miquel; Burghardt, Irene; Olivier, Yoann; Beljonne, David

2015-09-01

Singlet excitons in π -stacked molecular crystals can split into two triplet excitons in a process called singlet fission that opens a route to carrier multiplication in photovoltaics. To resolve controversies about the mechanism of singlet fission, we have developed a first principles nonadiabatic quantum dynamical model that reveals the critical role of molecular stacking symmetry and provides a unified picture of coherent versus thermally activated singlet fission mechanisms in different acenes. The slip-stacked equilibrium packing structure of pentacene derivatives is found to enhance ultrafast singlet fission mediated by a coherent superexchange mechanism via higher-lying charge transfer states. By contrast, the electronic couplings for singlet fission strictly vanish at the C2 h symmetric equilibrium π stacking of rubrene. In this case, singlet fission is driven by excitations of symmetry-breaking intermolecular vibrations, rationalizing the experimentally observed temperature dependence. Design rules for optimal singlet fission materials therefore need to account for the interplay of molecular π -stacking symmetry and phonon-induced coherent or thermally activated mechanisms.

Comprehensive computational design of ordered peptide macrocycles

Science.gov (United States)

Hosseinzadeh, Parisa; Bhardwaj, Gaurav; Mulligan, Vikram Khipple; Shortridge, Matthew D.; Craven, Timothy W.; Pardo-Avila, Fátima; Rettie, Stephen A.; Kim, David E.; Silva, Daniel-Adriano; Ibrahim, Yehia M.; Webb, Ian K.; Cort, John R.; Adkins, Joshua N.; Varani, Gabriele; Baker, David

2018-01-01

Mixed-chirality peptide macrocycles such as cyclosporine are among the most potent therapeutics identified to date, but there is currently no way to systematically search the structural space spanned by such compounds. Natural proteins do not provide a useful guide: Peptide macrocycles lack regular secondary structures and hydrophobic cores, and can contain local structures not accessible with L-amino acids. Here, we enumerate the stable structures that can be adopted by macrocyclic peptides composed of L- and D-amino acids by near-exhaustive backbone sampling followed by sequence design and energy landscape calculations. We identify more than 200 designs predicted to fold into single stable structures, many times more than the number of currently available unbound peptide macrocycle structures. Nuclear magnetic resonance structures of 9 of 12 designed 7- to 10-residue macrocycles, and three 11- to 14-residue bicyclic designs, are close to the computational models. Our results provide a nearly complete coverage of the rich space of structures possible for short peptide macrocycles and vastly increase the available starting scaffolds for both rational drug design and library selection methods. PMID:29242347

Squaraine rotaxanes with boat conformation macrocycles.

Science.gov (United States)

Fu, Na; Baumes, Jeffrey M; Arunkumar, Easwaran; Noll, Bruce C; Smith, Bradley D

2009-09-04

Mechanical encapsulation of fluorescent, deep-red bis(anilino)squaraine dyes inside Leigh-type tetralactam macrocycles produces interlocked squaraine rotaxanes. The surrounding macrocycles are flexible and undergo rapid exchange of chair and boat conformations in solution. A series of X-ray crystal structures show how the rotaxane co-conformational exchange process involves simultaneous lateral oscillation of the macrocycle about the center of the encapsulated squaraine thread. Rotaxane macrocycles with 1,4-phenylene sidewalls and 2,6-pyridine dicarboxamide bridging units are more likely to adopt boat conformations in the solid state than analogous squaraine rotaxane systems with isophthalamide-containing macrocycles. A truncated squaraine dye, with a secondary amine attached directly to the central C(4)O(2) core, is less electrophilic than the extended bis(anilino)squaraine analogue, but it is still susceptible to chemical and photochemical bleaching. Its stability is greatly enhanced when it is encapsulated as an interlocked squaraine rotaxane. An X-ray crystal structure of this truncated squaraine rotaxane shows the macrocycle in a boat conformation, and NMR studies indicate that the boat is maintained in solution. Encapsulation as a rotaxane increases the dye's brightness by a factor of 6. The encapsulation process appears to constrain the dye and reduce deformation of the chromophore from planarity. This study shows how mechanical encapsulation as a rotaxane can be used as a rational design parameter to fine-tune the chemical and photochemical properties of squaraine dyes.

Photoswitchable Dihydroazulene Macrocycles for Solar Energy Storage: The Effects of Ring Strain.

Science.gov (United States)

Vlasceanu, Alexandru; Frandsen, Benjamin N; Skov, Anders B; Hansen, Anne Schou; Rasmussen, Mads Georg; Kjaergaard, Henrik G; Mikkelsen, Kurt V; Nielsen, Mogens Brøndsted

2017-10-06

Efficient energy storage and release are two major challenges of solar energy harvesting technologies. The development of molecular solar thermal systems presents one approach to address these issues by tuning the isomerization reactions of photo/thermoswitches. Here we show that the incorporation of photoswitches into macrocyclic structures is a particularly attractive solution for increasing the storage time. We present the synthesis and properties of a series of macrocycles incorporating two dihydroazulene (DHA) photoswitching subunits, bridged by linkers of varying chain length. Independent of ring size, all macrocycles exhibit stepwise, light-induced, ring-opening reactions (DHA-DHA to DHA-VHF to VHF-VHF; VHF = vinylheptafulvene) with the first DHA undergoing isomerization with a similar efficiency as the uncyclized parent system while the second (DHA-VHF to VHF-VHF) is significantly slower. The energy-releasing, VHF-to-DHA, ring closures also occur in a stepwise manner and are systematically found to proceed slower in the more strained (smaller) cycles, but in all cases with a remarkably slow conversion of the second VHF to DHA. We managed to increase the half-life of the second VHF-to-DHA conversion from 65 to 202 h at room temperature by simply decreasing the ring size. A computational study reveals the smallest macrocycle to have the most energetic VHF-VHF state and hence highest energy density.

Macrocyclic ligands for uranium complexation

International Nuclear Information System (INIS)

Potts, K.T.

1991-04-01

A highly preorganized 24-macrocycle containing biuret, thiobiuret and pyridine subunits has been prepared by high dilution ring-closure procedures. Intermediate products to this macrocycle have been utilized to extend this synthetic route to include further representatives where solubility and stability will be influenced by substituent variation. A 1:1 complex has been formed from uranyl acetate and a quinquepyridine derivative, this representing a new type of ligand for the uranyl ion. A very convenient synthetic procedure that will allow the incorporation of these macrocycles into polymeric systems has been developed for the introduction of a vinyl substituent into the 4-position of the pyridine ring. Using triflate, vinyltributyltin and Pd 0 chemistry, this procedure should make a variety of substituted 4-vinylpyridines available for the first time. 3 refs

Ring strain and total syntheses of modified macrocycles of the isoplagiochin type

Directory of Open Access Journals (Sweden)

Andreas Speicher

2009-12-01

Full Text Available Macrocycles of the bisbibenzyl-type are natural products that are found exclusively in bryophytes (liverworts. The molecular framework of the subtype “isoplagiochin” is of substantial structural interest because of the chirality of the entire molecule, which arises from two biaryl axes in combination with two helical two-carbon units in a cyclic arrangement. From a structural as well as a synthetic point of view we report on the total synthesis of compounds which possess more rigid two-carbon biaryl bridges like stilbene (E or Z or even tolane moieties which were introduced starting with a Sonogashira protocol. The McMurry method proved to be a powerful tool for the cyclization to these considerably ring-strained macrocycles.

Synthesis of New Macrocyclic Polyamides as Antimicrobial Agent Candidates

Directory of Open Access Journals (Sweden)

Osama I. Abd El-Salam

2012-12-01

Full Text Available A series of macrocyclic imides and Schiff-bases have been prepared via the cyclocondensation of pyridine-2,6-dicarbonyl dichloride (1 with L-ornithine methyl ester to give the corresponding macrocyclic bisester 2. Treatment of 2 with hydrazine hydrate gave macrocyclic bisacid hydrazide 3, which was used as starting material. Condensation of bishydrazide 3 with diacid anhydrides or aromatic aldehydes in refluxing acetic acid or ethanol gave the corresponding macrocyclic bisimides 4, 5a,b and macrocyclic bis- hydrazones 6a–j, respectively. The structure assignments of the new compounds were based on chemical and spectroscopic evidence. The antimicrobial screening showed that many of these newly synthesized compounds have good antimicrobial activities, comparable to ampicillin and ketaconazole used as reference drugs.

Design and synthesis of binucleating macrocyclic clefts derived from Schiff-base calixpyrroles.

Science.gov (United States)

Givaja, Gonzalo; Volpe, Manuel; Leeland, James W; Edwards, Michael A; Young, Thomas K; Darby, S Barnie; Reid, Stuart D; Blake, Alexander J; Wilson, Claire; Wolowska, Joanna; McInnes, Eric J L; Schröder, Martin; Love, Jason B

2007-01-01

The syntheses, characterisation and complexation reactions of a series of binucleating Schiff-base calixpyrrole macrocycles are described. The acid-templated [2+2] condensations between meso-disubstituted diformyldipyrromethanes and o-phenylenediamines generate the Schiff-base pyrrolic macrocycles H(4)L(1) to H(4)L(6) upon basic workup. The single-crystal X-ray structures of both H(4)L(3).2 EtOH and H(4)L(6).H2O confirm that [2+2] cyclisation has occurred, with either EtOH or H2O hydrogen-bonded within the macrocyclic cleft. A series of complexation reactions generate the dipalladium [Pd2(L)] (L=L(1) to L(5)), dinickel [Ni2(L(1))] and dicopper [Cu2(L)] (L=L(1) to L(3)) complexes. All of these complexes have been structurally characterised in the solid state and are found to adopt wedged structures that are enforced by the rigidity of the aryl backbone to give a cleft reminiscent of the structures of Pacman porphyrins. The binuclear nickel complexes [Ni2(mu-OMe)2Cl2(HOMe)2(H(4)L(1))] and [Ni2(mu-OH)2Cl2(HOMe)(H(4)L(5))] have also been prepared, although in these cases the solid-state structures show that the macrocyclic ligand remains protonated at the pyrrolic nitrogen atoms, and the Ni(II) cations are therefore co-ordinated by the imine nitrogen atoms only to give an open conformation for the complex. The dicopper complex [Cu2(L(3))] was crystallised in the presence of pyridine to form the adduct [Cu2(py)(L(3))], in which, in the solid state, the pyridine ligand is bound within the binuclear molecular cleft. Reaction between H(4)L(1) and [Mn(thf){N(SiMe(3))2}2] results in clean formation of the dimanganese complex [Mn2(L(1))], which, upon crystallisation, formed the mixed-valent complex [Mn2(mu-OH)(L(1))] in which the hydroxo ligand bridges the metal centres within the molecular cleft.

Design, Properties and Recent Application of Macrocycles in Medicinal Chemistry.

Science.gov (United States)

Ermert, Philipp

2017-10-25

Macrocyclic compounds have recently received increasing attention in drug discovery as these compounds offer the potential to modulate difficult targets and to access novel chemotypes. Approaches towards libraries of macrocyclic compounds based on modular organic synthesis and applications of these technology platforms to find and improve biologically active compounds are introduced in this minireview. Alternatively, lead compounds may be obtained by truncation and modification of macrocyclic natural products. Selected medicinal chemistry programs are discussed, illustrating a macrocyclization approach toward ligands with improved properties. The design of such ligands is often informed by X-ray crystal structures of protein-ligand complexes. Efforts to understand cellular permeability and oral bioavailability of cyclic peptides and non-peptidic macrocycles are summarized.

Macrocyclic extractants for separating Am(III)/Ln(III)

International Nuclear Information System (INIS)

Ludwig, R.; Nguyen, T.K.D.; Kunogi, K.; Tachimori, Shoichi

1999-01-01

The extraction of trivalent f-elements by calix(n)arene-type macrocyclic ligands increases in the order n=4, 8, 6 corresponding to the balance between cavity size, molecular flexibility, and number of donor atoms. Introduction of mixed functionalities into calix(6)arenes, e.g. carboxylic acid and amide groups, results in better extractability of actinides compared with lanthanides. For calix(4)arenes, such a different extractability could not be observed. Furthermore, the effects of solvent composition with respect to a modifier and of the aqueous phase composition were investigated. (author)

A Strategy to Suppress Phonon Transport in Molecular Junctions Using pi-Stacked Systems

DEFF Research Database (Denmark)

Li, Qian; Strange, Mikkel; Duchemin, Ivan

2017-01-01

to suppress phonon transport in graphene-based molecular junctions preserving high electronic power factor, using nonbonded pi-stackal systems. Using first-principles calculations, we find that the thermal conductance of pi-stacked systems can be reduced by about 95%, compared with that of a covalently bonded...

A diversity-oriented synthesis strategy enabling the combinatorial-type variation of macrocyclic peptidomimetic scaffolds† †Electronic supplementary information (ESI) available: Experimental procedures, characterization data and details of the computational analyses. See DOI: 10.1039/c5ob00371g Click here for additional data file.

Science.gov (United States)

Isidro-Llobet, Albert; Hadje Georgiou, Kathy; Galloway, Warren R. J. D.; Giacomini, Elisa; Hansen, Mette R.; Méndez-Abt, Gabriela; Tan, Yaw Sing; Carro, Laura; Sore, Hannah F.

2015-01-01

Macrocyclic peptidomimetics are associated with a broad range of biological activities. However, despite such potentially valuable properties, the macrocyclic peptidomimetic structural class is generally considered as being poorly explored within drug discovery. This has been attributed to the lack of general methods for producing collections of macrocyclic peptidomimetics with high levels of structural, and thus shape, diversity. In particular, there is a lack of scaffold diversity in current macrocyclic peptidomimetic libraries; indeed, the efficient construction of diverse molecular scaffolds presents a formidable general challenge to the synthetic chemist. Herein we describe a new, advanced strategy for the diversity-oriented synthesis (DOS) of macrocyclic peptidomimetics that enables the combinatorial variation of molecular scaffolds (core macrocyclic ring architectures). The generality and robustness of this DOS strategy is demonstrated by the step-efficient synthesis of a structurally diverse library of over 200 macrocyclic peptidomimetic compounds, each based around a distinct molecular scaffold and isolated in milligram quantities, from readily available building-blocks. To the best of our knowledge this represents an unprecedented level of scaffold diversity in a synthetically derived library of macrocyclic peptidomimetics. Cheminformatic analysis indicated that the library compounds access regions of chemical space that are distinct from those addressed by top-selling brand-name drugs and macrocyclic natural products, illustrating the value of our DOS approach to sample regions of chemical space underexploited in current drug discovery efforts. An analysis of three-dimensional molecular shapes illustrated that the DOS library has a relatively high level of shape diversity. PMID:25778821

Two-Step Macrocycle Synthesis by Classical Ugi Reaction

NARCIS (Netherlands)

Abdelraheem, Eman M M; Khaksar, Samad; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Shaabani, Shabnam; Dömling, Alexander

2018-01-01

The direct nonpeptidic macrocycle synthesis of α-isocyano-ω-amines via the classical Ugi four-component reaction (U-4CR) is introduced. Herein an efficient and flexible two-step procedure to complex macrocycles is reported. In the first step, the reaction between unprotected diamines and

Structural basis for precursor protein-directed ribosomal peptide macrocyclization

Science.gov (United States)

Li, Kunhua; Condurso, Heather L.; Li, Gengnan; Ding, Yousong; Bruner, Steven D.

2016-01-01

Macrocyclization is a common feature of natural product biosynthetic pathways including the diverse family of ribosomal peptides. Microviridins are architecturally complex cyanobacterial ribosomal peptides whose members target proteases with potent reversible inhibition. The product structure is constructed by three macrocyclizations catalyzed sequentially by two members of the ATP-grasp family, a unique strategy for ribosomal peptide macrocyclization. Here, we describe the detailed structural basis for the enzyme-catalyzed macrocyclizations in the microviridin J pathway of Microcystis aeruginosa. The macrocyclases, MdnC and MdnB, interact with a conserved α-helix of the precursor peptide using a novel precursor peptide recognition mechanism. The results provide insight into the unique protein/protein interactions key to the chemistry, suggest an origin of the natural combinatorial synthesis of microviridin peptides and provide a framework for future engineering efforts to generate designed compounds. PMID:27669417

Structural basis for precursor protein-directed ribosomal peptide macrocyclization.

Science.gov (United States)

Li, Kunhua; Condurso, Heather L; Li, Gengnan; Ding, Yousong; Bruner, Steven D

2016-11-01

Macrocyclization is a common feature of natural product biosynthetic pathways including the diverse family of ribosomal peptides. Microviridins are architecturally complex cyanobacterial ribosomal peptides that target proteases with potent reversible inhibition. The product structure is constructed via three macrocyclizations catalyzed sequentially by two members of the ATP-grasp family, a unique strategy for ribosomal peptide macrocyclization. Here we describe in detail the structural basis for the enzyme-catalyzed macrocyclizations in the microviridin J pathway of Microcystis aeruginosa. The macrocyclases MdnC and MdnB interact with a conserved α-helix of the precursor peptide using a novel precursor-peptide recognition mechanism. The results provide insight into the unique protein-protein interactions that are key to the chemistry, suggest an origin for the natural combinatorial synthesis of microviridin peptides, and provide a framework for future engineering efforts to generate designed compounds.

New Macrocyclic Diamide from Rauvolfia Yunnanensis Tsiang

Institute of Scientific and Technical Information of China (English)

GENG Chang-an; LIU Xi-kui

2008-01-01

A new macrocyclic diamide, 22-membered macrocyclic diamide, named cyciodicaprylamide(2), and five known compounds, bis(2-ethylhexyl) phthalate(1), ethyl 3,4,5-trimethoxybenzoate(3), ethyl 3,4,5-trimethoxycinnamate (4), (+)-syringaresinol(5), loliolide(6), were isolated from the roots of Rauvolfia yunnanensis Tsiang. Their structures were elucidated based on NMR, 2D NMR, and MS spectrum, respectively. They were obtained from it for the first time.

Macrocyclic complexes of radionuclides in nuclear medicine

International Nuclear Information System (INIS)

Majkowska, A.; Bilewicz, A.

2008-01-01

The use of radiometal-labeled small complexes and biomolecules as diagnostic and therapeutic agents is a relatively new area of medical research. Radiopharmaceuticals are radiolabeled molecules designed to deliver ionizing radiation doses to specific disease sites. Between the targeting biomolecule and a radionuclide a bifunctional ligand is inserted, one end of which is covalently attached to the targeting molecule either directly or through a linker whereas the other strongly coordinates a metallic radionuclide. Selection of a bifunctional ligand is largely determined by the nature and oxidation state of a metal ion. The metal chelate can significantly affect the tumor uptake and biodistribution of radiopharmaceuticals based on small biomolecules. This is because in many cases the metal chelate contributes greatly to the overall size and lipophilicity of the radiopharmaceutical. Therefore, the design and selection of the ligand is very important for the development of a clinically useful therapeutic agent. The requirement for high thermodynamic and kinetic stability of the metal complex is often achieved through the use of macrocyclic ligands with a functionalized arm for covalent bonding to the biomolecule. In this review synthesis of bifunctional macrocyclic ligands and properties of radionuclide macrocyclic complexes used in nuclear medicine are presented. We describe results in two areas: substituted macrocyclic aza ligands for chelation of hard metal cations, and macrocycles containing sulphur for complexation of soft metal cations. Special attention was paid to stability of the complexes as well as to their lipophilicity, which affect biological properties of the formed radiopharmaceuticals. We also include a forecast of the near-term opportunities that are likely to determine practice in the next few years. (authors)

Macrocyclic ligands for uranium complexation: Progress report, August 15, 1987-present

International Nuclear Information System (INIS)

Potts, K.T.

1988-03-01

The synthesis of several macrocyclic ligands, designed by a computer modeling approach for the complexation of the uranyl ion, has now been completed and their structures established. Preliminary indicate that these macrocycles successfully complex the uranyl ion. Other synthetic efforts have led to a variety of intermediates suitable for final ring closure to the desired macrocycles, providing appreciable potential for variation of the macrocyclic peripheral atoms. A 1:1-uranyl ion complex of one of these precursor products has been shown to undergo a DMSO-induced rearrangement to a 2:1 uranyl ion to ligand complex, both structures having been established by single crystal x-ray data. 10 refs

Fourth symposium on macrocyclic compounds

International Nuclear Information System (INIS)

Christensen, J.J.; Izatt, R.M.

1980-01-01

Both theoretical and experimental aspects of the properties and behavior of synthetic and naturally occurring macrocyclic compounds are covered in this symposium. This document contains abstracts of the papers

Biosynthesis of macrocyclic diterpenoids in Euphorbia lathyris L

DEFF Research Database (Denmark)

Luo, Dan

documents the investigation of the biosynthetic pathways of macrocyclic diterpenoids known as Euphorbia factors in Euphorbia lathyris L. (caper spurge). These macrocyclic diterpenoids are the current industrial source of ingenol mebutate, which is approved for the treatment of actinic keratosis...

Third Symposium on Macrocyclic Compounds

International Nuclear Information System (INIS)

1979-01-01

At the Third Symposium on Macrocyclic Compounds there were sessions on facilitated transport, analytical applications, organic synthesis and reactions, phase transfer catalysis, and metal complexation. Abstracts of the individual presentations are included

Biologically Active Macrocyclic Compounds – from Natural Products to Diversity‐Oriented Synthesis

DEFF Research Database (Denmark)

Madsen, Charlotte Marie; Clausen, Mads Hartvig

2011-01-01

Macrocyclic compounds are attractive targets when searching for molecules with biological activity. The interest in this compound class is increasing, which has led to a variety of methods for tackling the difficult macrocyclization step in their synthesis. This microreview highlights some recent...... developments in the synthesis of macrocycles, with an emphasis on chemistry developed to generate libraries of putative biologically active compounds....

Macrocyclic G-quadruplex ligands

DEFF Research Database (Denmark)

Nielsen, M C; Ulven, Trond

2010-01-01

are macrocyclic structures which have been modeled after the natural product telomestatin or from porphyrin-based ligands discovered in the late 1990s. These two structural classes of G-quadruplex ligands are reviewed here with special attention to selectivity and structure-activity relationships, and with focus...

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.

Science.gov (United States)

Yu, Haoyu S; Deng, Yuqing; Wu, Yujie; Sindhikara, Dan; Rask, Amy R; Kimura, Takayuki; Abel, Robert; Wang, Lingle

2017-12-12

Macrocycles have been emerging as a very important drug class in the past few decades largely due to their expanded chemical diversity benefiting from advances in synthetic methods. Macrocyclization has been recognized as an effective way to restrict the conformational space of acyclic small molecule inhibitors with the hope of improving potency, selectivity, and metabolic stability. Because of their relatively larger size as compared to typical small molecule drugs and the complexity of the structures, efficient sampling of the accessible macrocycle conformational space and accurate prediction of their binding affinities to their target protein receptors poses a great challenge of central importance in computational macrocycle drug design. In this article, we present a novel method for relative binding free energy calculations between macrocycles with different ring sizes and between the macrocycles and their corresponding acyclic counterparts. We have applied the method to seven pharmaceutically interesting data sets taken from recent drug discovery projects including 33 macrocyclic ligands covering a diverse chemical space. The predicted binding free energies are in good agreement with experimental data with an overall root-mean-square error (RMSE) of 0.94 kcal/mol. This is to our knowledge the first time where the free energy of the macrocyclization of linear molecules has been directly calculated with rigorous physics-based free energy calculation methods, and we anticipate the outstanding accuracy demonstrated here across a broad range of target classes may have significant implications for macrocycle drug discovery.

Synthesis of novel symmetrical macrocycle via oxidative homocoupling of bisalkyne

Energy Technology Data Exchange (ETDEWEB)

Kamalulazmy, Nurulain; Hassan, Nurul Izzaty [School of Chemical Sciences and Food Technology, Universiti Kebangsaan Malaysia, 43600 UKM Bangi, Selangor Darul Ehsan (Malaysia)

2014-09-03

A novel symmetrical macrocycle has been synthesised via oxidative homocoupling of bisalkyne, diprop-2-ynyl pyridine-2,6-dicarboxylate mediated by copper (I) iodide (CuI) and 4-dimethylaminopyridine (DMAP). The precursor compound was synthesised from 2,6-pyridine dicarbonyl dichloride and propargyl alcohol in the presence of triethylamine. The reaction mixture was stirred overnight and further purified via column chromatograpy with 76% yield. Single crystal for X-ray study was obtained by recrystallization from acetone. Subsequently, a symmetrical macrocycle was synthesised from oxidative homocoupling of precursor compound in open atmosphere. The crude product was purified by column chromatography to furnish macrocycle compound with 5% yield. Both compounds were characterised by IR, {sup 1}H and {sup 13}C NMR and mass spectral techniques. The unusual conformation of the bisalkyne and twisted conformation of designed macrocycle has influence the percentage yield. This has been studied thoroughly by X-ray crystallography and electronic structure calculations.

Derivatized Pentadentate Macrocyclic Ligands and Their Transition Metal Complexes

Directory of Open Access Journals (Sweden)

Muhammad S. Khan

2002-06-01

Full Text Available The reaction of the pendant hydroxyethyl group in the planar pentadentate macrocyclic ligand,1,11-bis(2’-hydroxyethyl-4,8;12,16;17,21-trinitrilo-1,2,10,11-tetraazacyclohenicosa- 2,4,6,9,12,14,18,20-octaene (L2, derived from the condensation of 2,6-pyridinedialdehyde with 6,6’-bis(2’ hydroxyethylhydrazino -2,2’-bipyridine (L1, has been investigated. Esterification reactions are facile, and the reaction of the hydroxyethyl-substituted macrocycle with thionyl chloride yields a chloroethyl derivative. Metal complexes of the new derivatized macrocyclic ligands L3-6having general formula ML3-6X2.nH2O (M = Mn, Fe, Co, Ni, Cu, Zn are readily prepared.

Guanine base stacking in G-quadruplex nucleic acids

Science.gov (United States)

Lech, Christopher Jacques; Heddi, Brahim; Phan, Anh Tuân

2013-01-01

G-quadruplexes constitute a class of nucleic acid structures defined by stacked guanine tetrads (or G-tetrads) with guanine bases from neighboring tetrads stacking with one another within the G-tetrad core. Individual G-quadruplexes can also stack with one another at their G-tetrad interface leading to higher-order structures as observed in telomeric repeat-containing DNA and RNA. In this study, we investigate how guanine base stacking influences the stability of G-quadruplexes and their stacked higher-order structures. A structural survey of the Protein Data Bank is conducted to characterize experimentally observed guanine base stacking geometries within the core of G-quadruplexes and at the interface between stacked G-quadruplex structures. We couple this survey with a systematic computational examination of stacked G-tetrad energy landscapes using quantum mechanical computations. Energy calculations of stacked G-tetrads reveal large energy differences of up to 12 kcal/mol between experimentally observed geometries at the interface of stacked G-quadruplexes. Energy landscapes are also computed using an AMBER molecular mechanics description of stacking energy and are shown to agree quite well with quantum mechanical calculated landscapes. Molecular dynamics simulations provide a structural explanation for the experimentally observed preference of parallel G-quadruplexes to stack in a 5′–5′ manner based on different accessible tetrad stacking modes at the stacking interfaces of 5′–5′ and 3′–3′ stacked G-quadruplexes. PMID:23268444

Toward understanding macrocycle specificity of iron on the dioxygen-binding ability: a theoretical study.

Science.gov (United States)

Sun, Yong; Chen, Kexian; Jia, Lu; Li, Haoran

2011-08-14

In an effort to examine the interaction between dioxygen and iron-macrocyclic complexes, and to understand how this interaction was affected by those different macrocyclic ligands, dioxygen binding with iron-porphyrin, iron-phthalocyanine, iron-dibenzotetraaza[14]annulene, and iron-salen complexes is investigated by means of quantum chemical calculations utilizing Density Functional Theory (DFT). Based on the analysis of factors influencing the corresponding dioxygen binding process, it showed that different macrocyclic ligands possess different O-O bond distances, and different electronic configurations for the bound O(2) and non-aromatic macrocyclic ligands favor dioxygen activation. Furthermore, the smaller the energy gap between the HOMO of iron-macrocyclic complexes and the LUMO of dioxygen, the more active the bound O(2) becomes, with a longer O-O bond distance and a shorter Fe-O bond length.

Design and synthesis of chalcone-based macrocyclic polyethers

Directory of Open Access Journals (Sweden)

Subrata Jana

2015-12-01

Full Text Available A series of chalcone-based macrocyclic ethers have been synthesized. These macrocyclic ethers contain polyether as well as extended conjugation to the benzene ring to function as fluorescent sensor for cations. The modeling studies show that the chalcone part of the receptors remains partially out of plane from the polyether part and the keto moiety of the receptors always directed outwardly in the receptor itself. This may be changed during the recognition of metal ions. The tendency of the fluorophore, to be out of plane, increases with increasing the ring size.

Template Syntheses, Crystal Structures and Supramolecular Assembly of Hexaaza Macrocyclic Copper(II) Complexes

International Nuclear Information System (INIS)

Kim, Taehyung; Kim, Ju Chang; Lough, Alan J.

2013-01-01

Two new hexaaza macrocyclic copper(II) complexes were prepared by a template method and structurally characterized. In the solid state, they were self-assembled by intermolecular interactions to form the corresponding supramolecules 1 and 2, respectively. In the structure of 1, the copper(II) macrocycles are bridged by a tp ligand to form a macrocyclic copper(II) dimer. The dimer extends its structure by intermolecular forces such as hydrogen bonds and C-H···π interactions, resulting in the formation of a double stranded 1D supramolecule. In 2, the basic structure is a monomeric copper(II) macrocycle with deprotonated imidazole pendants. An undulated 1D hydrogen bonded array is achieved through hydrogen bonds between imidazole pendants and secondary amines, where the imidazole pendants act as a hydrogen bond acceptor. The 1D hydrogen bonded supramolecular chain is supported by C-H···π interactions between the methyl groups of acetonitrile ligands and imidazole pendants of the copper(II) macrocycles. In both complexes, the introduction of imidazoles to the macrocycle as a pendant plays an important role for the formation of supramolecules, where they act as intermolecular hydrogen bond donors and/or acceptors, C-H···π and π-π interactions

Macrocyclic ligands for uranium complexation. Final report, August 1, 1986--March 31, 1993

International Nuclear Information System (INIS)

Potts, K.T.

1993-01-01

Macrocycles, designed for complexation of the uranyl ion by computer modeling studies and utilizing six ligating atoms in the equatorial plane of the uranyl ions, have been prepared and their complexation of the uranyl ions evaluated. The ligating atoms, either oxygen or sulfur, were part of acylurea, biuret or thiobiuret subunits with alkane chains or pyridine units completing the macrocyclic periphery. These macrocycles with only partial preorganization formed uranyl complexes in solution but no crystalline complexes were isolated. Refinement of the cavity diameter by variation of the peripheral functional groups is currently studied to achieve an optimized cavity diameter of 4.7--5.2 angstrom. Acyclic ligands containing the same ligating atoms in equivalent functional entities were found to form a crystalline 1:1 uranyl-ligand complex (stability constant log K = 10.7) whose structure was established by X-ray data. This complex underwent a facile, DMSO-induced rearrangement to a 2:1 uranyl-ligand complex whose structure was also established by X-ray data. The intermediates to the macrocycles all behaved as excellent ligands for the complexation of transition metals. Acylthiourea complexes of copper and nickel as well as intermolecular, binuclear copper and nickel complexes of bidentate carbonyl thioureas formed readily and their structures were established in several representative instances by X-ray structural determinations. Tetradentate bis(carbonylthioureas) were found to be very efficient selective reagents for the complexation of copper in the presence of nickel ions. Several preorganized macrocycles were also prepared but in most instances these macrocycles underwent ring-opening under complexation conditions

Supramolecular Organocatalysis in Water Mediated by Macrocyclic Compounds

Directory of Open Access Journals (Sweden)

Margherita De Rosa

2018-04-01

Full Text Available In the last decades many efforts have been devoted to design supramolecular organocatalysts able to work in water as the reaction medium. The use of water as solvent provides promising benefits with respect to environmental impact. In this context, macrocyclic compounds played a role of primary importance thanks to their ease of synthesis and their molecular recognition abilities toward the reactants. The aim of this review is to give an overview of the recent advances in the field of supramolecular organocatalysis in water, focusing the attention on calixarene and cyclodextrins derivatives. Calixarenes and cyclodextrins, thanks to their hydrophobic cavities, are able to host selectively the substrates isolating they from the reaction environment. In addition, the synthetic versatilities of these macrocycles permits to introduce useful functional groups in close proximity of the hydrophobic binding sites. Regarding the cyclodextrins (CDs, we have here reviewed the their most recent uses as organocatalysts for the synthesis of heterocyclic compounds, in multi-component reactions and in carbon-carbon bond forming reactions. Examples have been reported in which CD catalysts are able to drive the regiochemistry of common organic reactions. In addition, cyclodextrins bearing catalytically active chiral groups, have shown excellent enantioselectivity in the catalysis of organic reactions. Recently reported results have shown that calixarene derivatives are able to accelerate organic reaction under “on-water” conditions with a significant selectivity toward the reactants. Under “on-water conditions” the hydrophobic effect, induced by insoluble calixarene derivatives, forces the reactants and the catalyst to aggregate and thus accelerating the reaction between them thanks to an amplification of weak secondary interactions. Regarding the use of water-soluble calixarene organocatalysts, we have here reviewed their role in the acceleration of

Supramolecular Organocatalysis in Water Mediated by Macrocyclic Compounds

Science.gov (United States)

De Rosa, Margherita; La Manna, Pellegrino; Talotta, Carmen; Soriente, Annunziata; Gaeta, Carmine; Neri, Placido

2018-04-01

In the last decades many efforts have been devoted to design supramolecular organocatalysts able to work in water as the reaction medium. The use of water as solvent provides promising benefits with respect to environmental impact. In this context, macrocyclic compounds played a role of primary importance thanks to their ease of synthesis and their molecular recognition abilities toward the reactants. The aim of this review is to give an overview of the recent advances in the field of supramolecular organocatalysis in water, focusing the attention on calixarene and cyclodextrins derivatives. Calixarenes and cyclodextrins, thanks to their hydrophobic cavities, are able to host selectively the substrates isolating they from the reaction environment. In addition, the synthetic versatilities of these macrocycles permits to introduce useful functional groups in close proximity of the hydrophobic binding sites. Regarding the cyclodextrins (CDs), we have here reviewed the their most recent uses as organocatalysts for the synthesis of heterocyclic compounds, in multi-component reactions and in carbon-carbon bond forming reactions. Examples have been reported in which CD catalysts are able to drive the regiochemistry of common organic reactions. In addition, cyclodextrins bearing catalytically active chiral groups, have shown excellent enantioselectivity in the catalysis of organic reactions. Recently reported results have shown that calixarene derivatives are able to accelerate organic reaction under "on-water" conditions with a significant selectivity toward the reactants. Under "on-water conditions" the hydrophobic effect, induced by insoluble calixarene derivatives, forces the reactants and the catalyst to aggregate and thus accelerating the reaction between them thanks to an amplification of weak secondary interactions. Regarding the use of water-soluble calixarene organocatalysts, we have here reviewed their role in the acceleration of common organic reactions.

High yielding synthesis of 2,2′-bipyridine macrocycles, versatile intermediates in the synthesis of rotaxanes

OpenAIRE

Lewis, J. E. M.; Bordoli, R. J.; Denis, M.; Fletcher, C. J.; Galli, M.; Neal, E. A.; Rochette, E. M.; Goldup, S. M.

2016-01-01

We present an operationally simple approach to 2,2?-bipyridine macrocycles. Our method uses simple starting materials to produce these previously hard to access rotaxane precursors in remarkable yields (typically >65%) across a range of scales (0.1–5 mmol). All of the macrocycles reported are efficiently converted (>90%) to rotaxanes under AT-CuAAC conditions. With the requisite macrocycles finally available in sufficient quantities, we further demonstrate their long term utility throug...

Selective CO2 gas adsorption in the narrow crystalline cavities of flexible peptide metallo-macrocycles.

Science.gov (United States)

Miyake, Ryosuke; Kuwata, Chika; Masumoto, Yui

2015-02-21

Crystalline peptide Ni(ii)-macrocycles (BF4(-) salt) exhibited moderate CO2 gas adsorption (ca. 6-7 CO2 molecules per macrocycle) into very narrow cavities (narrowest part gas in preference to CH4 and N2 gases.

Concise Synthesis of Macrocycles by Multicomponent Reactions

NARCIS (Netherlands)

Abdelraheem, Eman M. M.; Khaksar, Samad; Dömling, Alexander

2018-01-01

A short reaction pathway was devised to synthesize a library of artificial 18-27-membered macrocycles. The five-step reaction sequence involves ring opening of a cyclic anhydride with a diamine, esterification, coupling with an amino acid isocyanide, saponification, and, finally, macro-ring closure

Reactions of copper macrocycles with antioxidants and HOCl: potential for biological redox sensing.

Science.gov (United States)

Sowden, Rebecca J; Trotter, Katherine D; Dunbar, Lynsey; Craig, Gemma; Erdemli, Omer; Spickett, Corinne M; Reglinski, John

2013-02-01

A series of simple copper N(2)S(2) macrocycles were examined for their potential as biological redox sensors, following previous characterization of their redox potentials and crystal structures. The divalent species were reduced by glutathione or ascorbate at a biologically relevant pH in aqueous buffer. A less efficient reduction was also achieved by vitamin E in DMSO. Oxidation of the corresponding univalent copper species by sodium hypochlorite resulted in only partial (~65 %) recovery of the divalent form. This was concluded to be due to competition between metal oxidation and ligand oxidation, which is believed to contribute to macrocycle demetallation. Electrospray mass spectrometry confirmed that ligand oxidation had occurred. Moreover, the macrocyclic complexes could be demetallated by incubation with EDTA and bovine serum albumin, demonstrating that they would be inappropriate for use in biological systems. The susceptibility to oxidation and demetallation was hypothesized to be due to oxidation of the secondary amines. Consequently these were modified to incorporate additional oxygen donor atoms. This modification led to greater resistance to demetallation and ligand oxidation, providing a better platform for further development of copper macrocycles as redox sensors for use in biological systems.

Rapid synthesis of macrocycles from diol precursors

DEFF Research Database (Denmark)

Wingstrand, Magnus; Madsen, Charlotte Marie; Clausen, Mads Hartvig

2009-01-01

A method for the formation of synthetic macrocycles with different ring sizes from diols is presented. Reacting a simple diol precursor with electrophilic reagents leads to a cyclic carbonate, sulfite or phosphate in a single step in 25-60% yield. Converting the cyclization precursor to a bis-ele...

C-84 Selective Porphyrin Macrocycle with an Adaptable Cavity Constructed Through Alkyne Metathesis

Energy Technology Data Exchange (ETDEWEB)

Zhang, C. X.; Long, H.; Zhang, W.

2012-06-21

A bisporphyrin macrocycle was constructed from a porphyrin-based diyne monomer in one step through alkyne metathesis. The fullerene binding studies (C{sub 60}, C{sub 70} and C{sub 84}) showed the highest binding affinity of the macrocycle for C{sub 84}, which is in great contrast to its bisporphyrin four-armed cage analogue that showed the strongest binding with C{sub 70}.

Zn2+ -Ion Sensing by Fluorescent Schiff Base Calix[4]arene Macrocycles.

Science.gov (United States)

Ullmann, Steve; Schnorr, René; Handke, Marcel; Laube, Christian; Abel, Bernd; Matysik, Jörg; Findeisen, Matthias; Rüger, Robert; Heine, Thomas; Kersting, Berthold

2017-03-17

A macrocyclic ligand (H 2 L) containing two o,o'-bis(iminomethyl)phenol and two calix[4]arene head units has been synthesized and its coordination chemistry towards divalent Ni and Zn investigated. The new macrocycle forms complexes of composition [ML] (M=Zn, M=Ni) and [ZnL(py) 2 ], which were characterized by elemental analysis; IR, UV/Vis, and NMR spectroscopy; electrospray ionization mass spectrometry (ESI-MS); and X-ray crystallography (for [ZnL(py) 2 ] and [NiL]). H 2 L allows the sensitive optical detection of Zn 2+ among a series of biologically relevant metal ions by a dual fluorescence enhancement/quenching effect in solution. The fluorescence intensity of the macrocycle increases by a factor of ten in the presence of Zn 2+ with a detection limit in the lower nanomolar region. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Macrocycle peptides delineate locked-open inhibition mechanism for microorganism phosphoglycerate mutases

Energy Technology Data Exchange (ETDEWEB)

Yu, Hao; Dranchak, Patricia; Li, Zhiru; MacArthur, Ryan; Munson, Matthew S.; Mehzabeen, Nurjahan; Baird, Nathan J.; Battalie, Kevin P.; Ross, David; Lovell, Scott; Carlow, Clotilde K.S.; Suga, Hiroaki; Inglese, James (U of Tokyo); (NEB); (Kansas); (NIH); (NIST); (HHMI)

2017-04-03

Glycolytic interconversion of phosphoglycerate isomers is catalysed in numerous pathogenic microorganisms by a cofactor-independent mutase (iPGM) structurally distinct from the mammalian cofactor-dependent (dPGM) isozyme. The iPGM active site dynamically assembles through substrate-triggered movement of phosphatase and transferase domains creating a solvent inaccessible cavity. Here we identify alternate ligand binding regions using nematode iPGM to select and enrich lariat-like ligands from an mRNA-display macrocyclic peptide library containing >1012 members. Functional analysis of the ligands, named ipglycermides, demonstrates sub-nanomolar inhibition of iPGM with complete selectivity over dPGM. The crystal structure of an iPGM macrocyclic peptide complex illuminated an allosteric, locked-open inhibition mechanism placing the cyclic peptide at the bi-domain interface. This binding mode aligns the pendant lariat cysteine thiolate for coordination with the iPGM transition metal ion cluster. The extended charged, hydrophilic binding surface interaction rationalizes the persistent challenges these enzymes have presented to small-molecule screening efforts highlighting the important roles of macrocyclic peptides in expanding chemical diversity for ligand discovery.

Use of tetraaza-macrocycles for complexation of actinides in aqueous solutions. Validation of the process for the treatment of waste waters

International Nuclear Information System (INIS)

Chollet, Herve

1994-01-01

This report makes one's contribution to the study of the reactivity of free or fixed tetraaza-macrocycles. The major interest of this work concerns the following key-points: - Synthesis, spectral characterization and X-ray diffraction study of tetraaza-macrocycles N-tetra-functionalized, - Synthesis, physicochemical, chemicals and X-ray studies of macrocyclic complex in lanthanides and actinides series, - Synthesis and characterization of tetraaza-macrocycles grafted on organic and inorganic polymers, - Reactivity of macrocyclic ligands grafted on Merrifield's resin or silica gel in cerium, europium, uranium, plutonium and americium series, - Extraction of heavy metals in a solid-liquid process and measurements of a pilot. (author) [fr

Self-assembled monolayers of shape-persistent macrocycles on graphite: interior design and conformational polymorphism.

Science.gov (United States)

Vollmeyer, Joscha; Eberhagen, Friederike; Höger, Sigurd; Jester, Stefan-S

2014-01-01

Three shape-persistent naphthylene-phenylene-acetylene macrocycles of identical backbone structures and extraannular substitution patterns but different (empty, apolar, polar) nanopore fillings are self-assembled at the solid/liquid interface of highly oriented pyrolytic graphite and 1,2,4-trichlorobenzene. Submolecularly resolved images of the resulting two-dimensional (2D) crystalline monolayer patterns are obtained by in situ scanning tunneling microscopy. A concentration-dependent conformational polymorphism is found, and open and more dense packing motifs are observed. For all three compounds alike lattice parameters are found, therefore the intermolecular macrocycle distances are mainly determined by their size and symmetry. This is an excellent example that the graphite acts as a template for the macrocycle organization independent from their specific interior.

Self-assembled monolayers of shape-persistent macrocycles on graphite: interior design and conformational polymorphism

Directory of Open Access Journals (Sweden)

Joscha Vollmeyer

2014-11-01

Full Text Available Three shape-persistent naphthylene–phenylene–acetylene macrocycles of identical backbone structures and extraannular substitution patterns but different (empty, apolar, polar nanopore fillings are self-assembled at the solid/liquid interface of highly oriented pyrolytic graphite and 1,2,4-trichlorobenzene. Submolecularly resolved images of the resulting two-dimensional (2D crystalline monolayer patterns are obtained by in situ scanning tunneling microscopy. A concentration-dependent conformational polymorphism is found, and open and more dense packing motifs are observed. For all three compounds alike lattice parameters are found, therefore the intermolecular macrocycle distances are mainly determined by their size and symmetry. This is an excellent example that the graphite acts as a template for the macrocycle organization independent from their specific interior.

Stability complexes of lanthanide ions with some macrocyclic polyethers

International Nuclear Information System (INIS)

Poluehktov, N.S.; Malinka, E.V.; Meshkova, S.B.; Bel'tyukova, S.V.; Danilkovich, M.M.

1984-01-01

Stability of lanthanide complexes with macrocyclic polyethers has been studied versus the number of f-electrons, spin- and orbital angular momenta of the Lu 3+ ion ground states. The following compounds were used as macrocyclic complexones: 12-crown-4 (12C4), tert-bulylbenzo-15-crown-5(BB15C5), 18-crown-6 (18C6), ditert-butylbenzo-18-crown-6(DBB18C6), dibenzo-30-crown-10 (DB30C10), cryptand [2, 2, 1] (Cr[2, 2, 1]). It is shoWn that the stability constants of the studied lanthanide complexes can be described rather satisfactorily by an expression suggested earlier that relates their values with the number of 4f-electrons and the S and L quantum numbers of the ground states of the lantharide ions

MacroEvoLution: A New Method for the Rapid Generation of Novel Scaffold-Diverse Macrocyclic Libraries.

Science.gov (United States)

Saupe, Jörn; Kunz, Oliver; Haustedt, Lars Ole; Jakupovic, Sven; Mang, Christian

2017-09-04

Macrocycles are a structural class bearing great promise for future challenges in medicinal chemistry. Nevertheless, there are few flexible approaches for the rapid generation of structurally diverse macrocyclic compound collections. Here, an efficient method for the generation of novel macrocyclic peptide-based scaffolds is reported. The process, named here as "MacroEvoLution", is based on a cyclization screening approach that gives reliable access to novel macrocyclic architectures. Classification of building blocks into specific pools ensures that scaffolds with orthogonally addressable functionalities are generated, which can easily be used for the generation of structurally diverse compound libraries. The method grants rapid access to novel scaffolds with scalable synthesis (multi gram scale) and the introduction of further diversity at a late stage. Despite being developed for peptidic systems, the approach can easily be extended for the synthesis of systems with a decreased peptidic character. © 2017 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

Towards tumour targeting with copper-radiolabelled macrocycle-antibody conjugates

International Nuclear Information System (INIS)

Morphy, J.R.; Parker, David; Kataky, Ritu

1989-01-01

Tetraaza-macrocycles covalently attached to a monoclonal antibody may be efficiently radiolabelled with 64 Cu or 67 Cu at pH4, minimising non-specific binding to the protein, giving a kinetically stable conjugate in vivo. (author)

A Macrocyclic Peptide that Serves as a Cocrystallization Ligand and Inhibits the Function of a MATE Family Transporter

Directory of Open Access Journals (Sweden)

Hiroaki Suga

2013-08-01

Full Text Available The random non-standard peptide integrated discovery (RaPID system has proven to be a powerful approach to discover de novo natural product-like macrocyclic peptides that inhibit protein functions. We have recently reported three macrocyclic peptides that bind to Pyrococcus furiosus multidrug and toxic compound extrusion (PfMATE transporter and inhibit the transport function. Moreover, these macrocyclic peptides were successfully employed as cocrystallization ligands of selenomethionine-labeled PfMATE. In this report, we disclose the details of the RaPID selection strategy that led to the identification of these three macrocyclic peptides as well as a fourth macrocyclic peptide, MaD8, which is exclusively discussed in this article. MaD8 was found to bind within the cleft of PfMATE’s extracellular side and blocked the path of organic small molecules being extruded. The results of an ethidium bromide efflux assay confirmed the efflux inhibitory activity of MaD8, whose behavior was similar to that of previously reported MaD5.

Contorted Organic Semiconductors for Molecular Electronics

Science.gov (United States)

Zhong, Yu

Chapter 4, I discuss helical molecular semiconductors as electron acceptors that are on par with fullerene derivatives in efficient solar cells. We achieved an 8.3% power conversion efficiency in a solar cell, which is a record high for non-fullerene bulk heterojunctions. Femtosecond transient absorption spectroscopy revealed both electron and hole transfer processes at the donor-acceptor interfaces. Atomic force microscopy reveals a mesh-like network of acceptors with pores that are tens of nanometers in diameter for efficient exciton separation and charge transport. This study describes a new motif for designing highly efficient acceptors for organic solar cells. In Chapter 5, I compare analogous cyclic and acyclic pi-conjugated molecules as n-type electronic materials and find that the cyclic molecules have numerous benefits in organic photovoltaics. We designed two conjugated cycles for this study. Each comprises four subunits; one combines four electron-accepting, redox-active, diphenyl-perylenediimide subunits, and the other alternates two electron-donating bithiophene units with two diphenyl-perylenediimide units. We compare the macrocycles to acyclic versions of these molecules and find that, relative to the acyclic analogs, the conjugated macrocycles have bathochromically shifted UV-vis absorbances and are more easily reduced. In blended films, macrocycle-based devices show higher electron mobility and good morphology. All of these factors contribute to the more than doubling of the power conversion efficiency observed in organic photovoltaic devices with these macrocycles as the n-type, electron transporting material. This study highlights the importance of geometric design in creating new molecular semiconductors. In Chapter 6, I describe a new molecular design that enables high performance organic photodetectors. We use a rigid, conjugated macrocycle as the electron acceptor in devices to obtain high photocurrent and low dark current. We directly compare the

Towards tumour targeting with copper-radiolabelled macrocycle-antibody conjugates

Energy Technology Data Exchange (ETDEWEB)

Morphy, J.R.; Parker, David; Kataky, Ritu; Harrison, Alice; Walker, Carole; Eaton, M.A.W.; Millican, Andrew; Phipps, Alison

1989-06-15

Tetraaza-macrocycles covalently attached to a monoclonal antibody may be efficiently radiolabelled with /sup 64/Cu or /sup 67/Cu at pH4, minimising non-specific binding to the protein, giving a kinetically stable conjugate in vivo. (author).

Total synthesis of complestatin: development of a Pd(0)-mediated indole annulation for macrocyclization.

Science.gov (United States)

Shimamura, Hiroyuki; Breazzano, Steven P; Garfunkle, Joie; Kimball, F Scott; Trzupek, John D; Boger, Dale L

2010-06-09

Full details of the initial development and continued examination of a powerful intramolecular palladium(0)-mediated indole annulation for macrocyclization closure of the strained 16-membered biaryl ring system found in complestatin (1, chloropeptin II) and the definition of factors impacting its intrinsic atropodiastereoselectivity are described. Its examination and use in an alternative, second-generation total synthesis of complestatin are detailed in which the order of the macrocyclization reactions was reversed from our first-generation total synthesis. In this approach and with the ABCD biaryl ether ring system in place, the key Larock cyclization was conducted with substrate 36 (containing four phenols, five secondary amides, one carbamate, and four labile aryl chlorides) and provided the product 37 (56%) exclusively as a single atropisomer (>20:1, detection limits) possessing the natural (R)-configuration. In this instance, the complexity of the substrate and the reverse macrocyclization order did not diminish the atropodiastereoselectivity; rather, it provided an improvement over the 4:1 selectivity that was observed with the analogous substrate used to provide the isolated DEF ring system in our first-generation approach. Just as significant, the atroposelectivity represents a complete reversal of the diasteroselectivity observed with analogous macrocyclizations conducted using a Suzuki biaryl coupling.

Field-induced stacking transition of biofunctionalized trilayer graphene

Energy Technology Data Exchange (ETDEWEB)

Masato Nakano, C. [Flintridge Preparatory School, La Canada, California 91011 (United States); Sajib, Md Symon Jahan; Samieegohar, Mohammadreza; Wei, Tao [Dan F. Smith Department of Chemical Engineering, Lamar University, Beaumont, Texas 77710 (United States)

2016-02-01

Trilayer graphene (TLG) is attracting a lot of attention as their stacking structures (i.e., rhombohedral vs. Bernal) drastically affect electronic and optical properties. Based on full-atom molecular dynamics simulations, we here predict electric field-induced rhombohedral-to-Bernal transition of TLG tethered with proteins. Furthermore, our simulations show that protein's electrophoretic mobility and diffusivity are enhanced on TLG surface. This phenomenon of controllable TLG stacking transition will contribute to various applications including biosensing.

Mixed Mechanism of Lubrication by Lipid Bilayer Stacks.

Science.gov (United States)

Boţan, Alexandru; Joly, Laurent; Fillot, Nicolas; Loison, Claire

2015-11-10

Although the key role of lipid bilayer stacks in biological lubrication is generally accepted, the mechanisms underlying their extreme efficiency remain elusive. In this article, we report molecular dynamics simulations of lipid bilayer stacks undergoing load and shear. When the hydration level is reduced, the velocity accommodation mechanism changes from viscous shear in hydration water to interlayer sliding in the bilayers. This enables stacks of hydrated lipid bilayers to act as efficient boundary lubricants for various hydration conditions, structures, and mechanical loads. We also propose an estimation for the friction coefficient; thanks to the strong hydration forces between lipid bilayers, the high local viscosity is not in contradiction with low friction coefficients.

Macrocyclic ligands and their use in chemical separations

International Nuclear Information System (INIS)

Izatt, R.M.; Bradshaw, J.S.; Bruening, R.L.; Krakowiak, K.E.; Tarbet, B.J.

1993-01-01

Macrocyclic chemistry has had a phenomenal growth curve during the past three decades (Izatt et al.). Interest in this field was catalyzed by Pedersen's report of the synthesis and partial characterization of a large number of novel cyclic polyethers. The unusual affinity of these new compounds for and selectivity among alkali metal cations was noted (Pedersen) and quantitated (Izatt et al.). A 1987 National Academy of Science publication on separations listed three high priority needs in the separations field (King). These were to develop highly selective reagents capable of discriminating among similar chemical species, reagents capable of concentrating trace amounts of solutes even in the presence of large excesses of matrix solutes, and reagents capable of removing solutes from large quantities of solvent. Certain macrocycles offer the promise of being successful in achieving all three of these goals. This promise arises from their high selectivity for particular cations in various series of closely related cations, their large affinities for particular cations, and the ease with which they can be modified to meet particular needs inherent to chemical separations

Co-N-macrocyclic modified graphene with excellent electrocatalytic activity for lithium-thionyl chloride batteries

International Nuclear Information System (INIS)

Li, Bimei; Yuan, Zhongzhi; Xu, Ying; Liu, Jincheng

2016-01-01

Highlights: • A Co-N-graphene catalyst composed of CoN 4 -macrocyclic-like (CoN x ) structure is synthesized. • Co-N x -Graphene has effective electrocatalytic activity for Li/SOCl 2 batteries. • The storage stability of the catalyst is attributed to its insolubility in electrolyte. - Abstract: A mixture of cobalt phthalocyanine (CoPc) and graphene is thermally decomposed at 800 °C to synthesize a novel catalyst. Scanning electron microscopy (SEM) and transmission electron microscope (TEM) show that the catalyst retains the lamellar structure of graphene. X-ray diffraction (XRD) reveals that the catalyst is no longer composed of CoPc and high-resolution TEM (HRTEM), X-ray photoelectron spectra (XPS) prove that Co and N elements have entered the graphene molecular structure, thus forming a Co-N x -graphene (Co-N x -G) catalyst composed of a CoN 4 -macrocyclic-like structure. This catalyst serves as an excellent catalyst of thionyl chloride (SOCl 2 ) reduction. Cyclic voltammetry and battery discharge tests reveal that Co-N x -G-800 substantially increases the discharge voltage and capacity of a Li/SOCl 2 battery. Moreover, Co-N x -G-800 exhibits stable catalytic activity during battery storage. Ultraviolet–visible spectroscopy shows that CoPc is soluble in a SOCl 2 electrolyte solution, whereas Co-N x -G-800 is not, this characteristic contributes to the stable catalytic property of Co-N x -G.

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

Radiolytic and photochemical reduction of carbon dioxide in solution catalyzed by transition metal complexes with some selected macrocycles

International Nuclear Information System (INIS)

Grodkowski, J.

2004-01-01

The main goal of the work presented in this report is an explanation of the mechanism of carbon dioxide (CO 2 ) reduction catalyzed by transition metal complexes with some selected macrocycles. The catalytic function of two electron exchange centers in the reduction of CO 2 , an inner metal and a macrocycle ring, was defined. Catalytic effects of rhodium, iron and cobalt porphyrins, cobalt and iron phthalocyanines and corroles as well as cobalt corrins have been investigated. CO 2 reduction by iron ions without presence of macrocycles and also in presence of copper compounds in aqueous solutions have been studied as well

High-performance n-type organic semiconductors: incorporating specific electron-withdrawing motifs to achieve tight molecular stacking and optimized energy levels.

Science.gov (United States)

Yun, Sun Woo; Kim, Jong H; Shin, Seunghoon; Yang, Hoichang; An, Byeong-Kwan; Yang, Lin; Park, Soo Young

2012-02-14

Novel π–conjugated cyanostilbene-based semiconductors (Hex-3,5-TFPTA and Hex-4-TFPTA) with tight molecular stacking and optimized energy levels are synthesized. Hex-4-TFPTA exhibits high-performance n-type organic field-effect transistor (OFET) properties with electron mobilities as high as 2.14 cm2 V−1s−1 and on-off current ratios Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A new spermidine macrocyclic alkaloid isolated from Gymnosporia arenicola leaf.

Science.gov (United States)

da Silva, Gustavo; Martinho, Ana; Soengas, Raquel González; Duarte, Ana Paula; Serrano, Rita; Gomes, Elsa Teixeira; Silva, Olga

2015-10-01

The isolation and structural elucidation of a macrocyclic alkaloid, characterized by the presence of a 13-membered macrolactam ring containing a spermidine unit N-linked to a benzoyl group is hereby reported. The structure of this previously unknown spermidine alkaloid isolated from Gymnosporia arenicola (Celastraceae) leaves has been elucidated by (1)H and (13)C NMR spectroscopy (including bidimensional analysis) and further characterized by high-resolution mass spectrometry and polarimetry. A route for the biosynthesis of this new bioactive macrocycle is proposed and the cytotoxicity of the compound was evaluated against two ATCC cell lines - one normal-derived (MCF10A) and one cancer-derived cell line (MCF7) - using the MTT assay. The alkaloid revealed to be non-cytotoxic against both cell lines. The IC50 values from the cells were also determined. Copyright © 2015 Elsevier B.V. All rights reserved.

Stacking Orientation Mediation of Pentacene and Derivatives for High Open-Circuit Voltage Organic Solar Cells.

Science.gov (United States)

Chou, Chi-Ta; Lin, Chien-Hung; Tai, Yian; Liu, Chin-Hsin J; Chen, Li-Chyong; Chen, Kuei-Hsien

2012-05-03

In this Letter, we investigated the effect of the molecular stacking orientation on the open circuit voltage (VOC) of pentacene-based organic solar cells. Two functionalized pentacenes, namely, 6,13-diphenyl-pentacene (DP-penta) and 6,13-dibiphenyl-4-yl-pentacene (DB-penta), were utilized. Different molecular stacking orientations of the pentacene derivatives from the pristine pentacene were identified by angle-dependent near-edge X-ray absorption fine structure measurements. It is concluded that pentacene molecules stand up on the substrate surface, while both functionalized pentacenes lie down. A significant increase of the VOC from 0.28 to 0.83 V can be achieved upon the utilization of functionalized pentacene, owing to the modulation of molecular stacking orientation, which induced a vacuum-level shift.

On-Surface Pseudo-High-Dilution Synthesis of Macrocycles: Principle and Mechanism.

Science.gov (United States)

Fan, Qitang; Wang, Tao; Dai, Jingya; Kuttner, Julian; Hilt, Gerhard; Gottfried, J Michael; Zhu, Junfa

2017-05-23

Macrocycles have attracted much attention due to their specific "endless" topology, which results in extraordinary properties compared to related linear (open-chain) molecules. However, challenges still remain in their controlled synthesis with well-defined constitution and geometry. Here, we report the successful application of the (pseudo-)high-dilution method to the conditions of on-surface synthesis in ultrahigh vacuum. This approach leads to high yields (up to 84%) of cyclic hyperbenzene ([18]-honeycombene) via an Ullmann-type reaction from 4,4″-dibromo-meta-terphenyl (DMTP) as precursor on a Ag(111) surface. The mechanism of macrocycle formation was explored in detail using scanning tunneling microscopy and X-ray photoemission spectroscopy. We propose that the dominant pathway for hyperbenzene (MTP) 6 formation is the stepwise desilverization of an organometallic (MTP-Ag) 6 macrocycle, which forms via cyclization of (MTP-Ag) 6 chains under pseudo-high-dilution conditions. The high probability of cyclization on the stage of the organometallic phase results from the reversibility of the C-Ag bond. The case is different from that in solution, in which cyclization typically occurs on the stage of a covalently bonded open-chain precursor. This difference in the cyclization mechanism on a surface compared to that in solution stems mainly from the 2D confinement exerted by the surface template, which hinders the flipping of chain segments necessary for cyclization.

Potent Inhibitors of the Hepatitis C Virus NS3 Protease: Design and Synthesis of Macrocyclic Substrate-Based [beta]-Strand Mimics

Energy Technology Data Exchange (ETDEWEB)

Goudreau, Nathalie; Brochu, Christian; Cameron, Dale R.; Duceppe, Jean-Simon; Faucher, Anne-Marie; Ferland, Jean-Marie; Grand-Maître, Chantal; Poirier, Martin; Simoneau, Bruno; Tsantrizos, Youla S. (Boehringer)

2008-06-30

The virally encoded NS3 protease is essential to the life cycle of the hepatitis C virus (HCV), an important human pathogen causing chronic hepatitis, cirrhosis of the liver, and hepatocellular carcinoma. The design and synthesis of 15-membered ring {beta}-strand mimics which are capable of inhibiting the interactions between the HCV NS3 protease enzyme and its polyprotein substrate will be described. The binding interactions between a macrocyclic ligand and the enzyme were explored by NMR and molecular dynamics, and a model of the ligand/enzyme complex was developed.

Exploring the Binding of Barbital to a Synthetic Macrocyclic Receptor; a Charge Density Study

DEFF Research Database (Denmark)

Du, Jonathan J.; Hanrahan, Jane Rouse; Solomon, V. Raja

2018-01-01

Experimental charge density distribution studies, complemented by quantum mechanical theoretical calculations, of a host-guest system comprised of a macrocycle (1) and barbital (2) in a 1:1 ratio (3) have been carried out via high resolution single crystal X-ray diffraction. The data was modelled...... molecule. Visual comparison of the conformations of the macrocyclic ring shows the rotation by 180° of an amide bond attributed to competitive hydrogen bonding. It was found the intraannular and extraannular molecules inside were orientated to maximise the number of hydrogen bonds present...

Simple Syntheses of Two New Benzo-Fused Macrocycles Incorporating Chalcone Moiety.

Science.gov (United States)

Mondal, Rina; Samanta, Swati; Sarkar, Saheli; Mallik, Asok K

2014-01-01

Simple syntheses of the benzo-fused 26-membered macrocyclic bischalcone (19E,43E)-2.11.27.36-tetroxaheptacyclo[44.4.0.0(4,9).0(12,17).0(21,26).0(29,34).0(37,42)]pentaconta-1(46),4(9),5,7,12(17),13,15,19,21,23,25,29,31,33,37,39,41,43,47,49-icosaene-18,45-dione (3) and the benzo-fused 13-membered macrocyclic chalcone (19E)-2.11-dioxatetracyclo[19.4.0.0(4,9).0(12,17)]pentacosa-1(25),4(9),5,7,12(17),13,15,19,21,23-decaen-18-one (5) using very common starting materials and reagents are described. The compounds are new and they have been characterized from their analytical and spectral data.

Synthetic approaches to aromatic belts: building up strain in macrocyclic polyarenes.

Science.gov (United States)

Eisenberg, David; Shenhar, Roy; Rabinovitz, Mordecai

2010-08-01

This tutorial review discusses synthetic strategies towards aromatic belts, defined here as double-stranded conjugated macrocycles, such as [n]cyclacenes, [n]cyclophenacenes, Schlüter belt, and Vögtle belt. Their appeal stems, firstly, from the unique nature of their conjugation, having p orbitals oriented radially rather than perpendicular to the plane of the macrocycle. Secondly, as aromatic belts are model compounds of carbon nanotubes of different chiralities, a synthetic strategy towards the buildup of structural strain in these compounds could finally open a route towards rational chemical synthesis of carbon nanotubes. The elusiveness of these compounds has stimulated fascinating and ingenious synthetic strategies over the last decades. The various strategies are classified here by their approach to the buildup of structural strain, which is the main obstacle in the preparation of these curved polyarenes.

Theoretical studies on the possible sensitizers of DSSC: Nanocomposites of graphene quantum dot hybrid phthalocyanine/tetrabenzoporphyrin/tetrabenzotriazaporphyrins/cis-tetrabenzodiazaporphyrins/tetrabenzomonoazaporphyrins and their Cu-metallated macrocycles

Science.gov (United States)

Gao, Feng; Yang, Chuan-Lu; Wang, Mei-Shan; Ma, Xiao-Guang; Liu, Wen-Wang

2018-04-01

The feasibility of nanocomposites of cir-coronene graphene quantum dot (GQD) with phthalocyanine, tetrabenzoporphyrin, tetrabenzotriazaporphyrins, cis-tetrabenzodiazaporphyrins, tetrabenzomonoazaporphyrins and their Cu-metallated macrocycles as a sensitizer of dye-sensitized solar cells (DSSC) are investigated. Based on the first principles density functional theory (DFT), the geometrical structures of the separate GQD and 10 macrocycles, and their hybridized nanocomposites are fully optimized. The energy stabilities of the obtained structures are confirmed by harmonic frequency analysis. The optical absorptions of the optimized structures are calculated with time-dependent DFT. The feasibility of the nanocomposites as the sensitizer of DSSC is examined by the charge spatial separation, the electron transfer, the molecular orbital energy levels of the nanocomposites and the electrolyte, and the conduction band minimum of TiO2 electrode. The results demonstrate that all the nanocomposites have enhanced absorptions in the visible light range, and their molecular orbital energies satisfy the requirement of sensitizers. However, only two of the ten considered nanocomposites demonstrate significantly charge spatial separation. The GQD-Cu-TBP is identified as the most favorable candidate sensitizer of DSSC by the most enhanced in optical absorption, obvious charge spatial separation, suitable LUMO energy levels and driving force for electron transfer, and low recombination rate of electron and hole.

Electrochemically assisted mechanically controllable break junction studies on the stacking configurations of oligo(phenylene ethynylene)s molecular junctions

International Nuclear Information System (INIS)

Zheng, Jue-Ting; Yan, Run-Wen; Tian, Jing-Hua; Liu, Jun-Yang; Pei, Lin-Qi; Wu, De-Yin; Dai, Ke; Yang, Yang; Jin, Shan

2016-01-01

Highlights: • I-V characteristics of a series of oligo(phenylene ethynylene)s molecular junctions were measured. • Conductance values were found to be dependent on molecular length and substituent group. • The measured low conductance values were explained by theoretical calculations. • EC-MCBJ is feasible to fabricate and characterize molecular junctions. - Abstract: We demonstrate an electrochemically assisted mechanically controllable break junction (EC-MCBJ) approach for current-voltage characteristic (I-V curve) measurements of metal/molecule/metal junctions. A series of oligo(phenylene ethynylene)s compounds (OPEs), including those involving electron withdrawing substituent group and different backbone lengths, had been successfully designed, synthesized, and placed onto the fabricated nanogap to form molecular junctions. The observed evolution in the measured conductances of OPEs indicates that there is a dependence of conductance on molecular length and substituent group. Compared with those extracted from conductance histogram construction, the conductances of OPEs measured from I-V curves are considerably lower. Based on the transmission spectra of OPEs that calculated by density functional theory (DFT) combined with non-equilibrium Green’s function (NEGF) method, this difference was attributed to our distinct experimental operation, which may give rise to a stacking configuration of two OPE molecules.

Metal ion sequestration: An exciting dimension for molecularly ...

African Journals Online (AJOL)

The use of a tight binding macrocyclic ligand to complex a metal ion so that this serves as receptee on the Molecularly Imprinted Polymer (MIP) receptor as described here affords a sequestration route for a targeted metal ion, with potential for environmental remediation and restoration applications. Ethylene glycol ...

A macrocyclic ellagitannin trimer, oenotherin T(1), from Oenothera species.

Science.gov (United States)

Taniguchi, Shoko; Imayoshi, Yoko; Yabu-uchi, Ryoko; Ito, Hideyuki; Hatano, Tsutomu; Yoshida, Takashi

2002-01-01

Oenotherin T(1) was isolated from leaves of Oenothera tetraptera as a major ellagitannin. Its structure, that of a macrocyclic trimer with a new acyl group, an isodehydrovaloneoyl group, was established. This compound was also produced by callus tissues induced from O. laciniata leaves.

Chemical and Biological Significance of Oenothein B and Related Ellagitannin Oligomers with Macrocyclic Structure

Directory of Open Access Journals (Sweden)

Takashi Yoshida

2018-03-01

Full Text Available In 1990, Okuda et al. reported the first isolation and characterization of oenothein B, a unique ellagitannin dimer with a macrocyclic structure, from the Oenothera erythrosepala leaves. Since then, a variety of macrocyclic analogs, including trimeric–heptameric oligomers have been isolated from various medicinal plants belonging to Onagraceae, Lythraceae, and Myrtaceae. Among notable in vitro and in vivo biological activities reported for oenothein B are antioxidant, anti-inflammatory, enzyme inhibitory, antitumor, antimicrobial, and immunomodulatory activities. Oenothein B and related oligomers, and/or plant extracts containing them have thus attracted increasing interest as promising targets for the development of chemopreventive agents of life-related diseases associated with oxygen stress in human health. In order to better understand the significance of this type of ellagitannin in medicinal plants, this review summarizes (1 the structural characteristics of oenothein B and related dimers; (2 the oxidative metabolites of oenothein B up to heptameric oligomers; (3 the distribution of oenotheins and other macrocyclic analogs in the plant kingdom; and (4 the pharmacological activities hitherto documented for oenothein B, including those recently found by our laboratory.

Versatile Multicomponent Reaction Macrocycle Synthesis Using α-Isocyano-ω-carboxylic Acids

NARCIS (Netherlands)

Liao, George P; Abdelraheem, Eman M M; Neochoritis, Constantinos G; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; McGowan, David C; Dömling, Alexander

2015-01-01

The direct macrocycle synthesis of α-isocyano-ω-carboxylic acids via an Ugi multicomponent reaction is introduced. This multicomponent reaction (MCR) protocol differs by being especially short, convergent, and versatile, giving access to 12-22 membered rings.

Synthesis and extended activity of triazole-containing macrocyclic protease inhibitors

DEFF Research Database (Denmark)

Pehere, A.D.; Pietsch, M.; Gütschow, M.

2013-01-01

of their activity against a panel of proteases. Acyclic azidoalkyne-based aldehydes are also evaluated for comparison. The macrocyclic peptidomimetics showed considerable activity towards calpain II, cathepsin L and S, and the 20S proteasome chymotrypsin-like activity. Some of the first examples of highly potent...

Kinetics of oxidation of nickel(II) aza macrocycles by ...

Indian Academy of Sciences (India)

The kinetics of the oxidation of nickel (II) hexaaza and nickel (II) pentaaza macrocycles by the peroxydisulphate anion, S2O8 2-, were studied in aqueous media. Effect of H on reaction rate was also studied. The rate increases with increase of S2OO8 2- concentration. Rates are almost independent of acid between H 4 ...

Searching for a path towards a helicene-based macrocycle

Czech Academy of Sciences Publication Activity Database

Houska, Václav; Stará, Irena G.; Starý, Ivo

2017-01-01

Roč. 15, č. 1 (2017), s. 9-10 ISSN 2336-7202. [Mezioborové setkání mladých biologů, biochemiků a chemiků /17./. 30.05.2017-01.06.2017, Milovy] R&D Projects: GA ČR(CZ) GA16-08294S Institutional support: RVO:61388963 Keywords : helicenes * macrocycles Subject RIV: CC - Organic Chemistry

Macrocyclic 2,7-Anthrylene Oligomers.

Science.gov (United States)

Yamamoto, Yuta; Wakamatsu, Kan; Iwanaga, Tetsuo; Sato, Hiroyasu; Toyota, Shinji

2016-05-06

A macrocyclic compound consisting of six 2,7-anthrylene units was successfully synthesized by Ni-mediated coupling of the corresponding dibromo precursor as a novel π-conjugated compound. This compound was sufficiently stable and soluble in organic solvents due to the presence of mesityl groups. X-ray analysis showed that the molecule had a nonplanar and hexagonal wheel-shaped framework of approximately S6 symmetry. The dynamic process between two S6 structures was observed by using the dynamic NMR technique, the barrier being 58 kJ mol(-1) . The spectroscopic properties of the hexamer were compared with those of analogous linear oligomers. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing Temperature Inside Planar SOFC Short Stack, Modules, and Stack Series

Science.gov (United States)

Yu, Rong; Guan, Wanbing; Zhou, Xiao-Dong

2017-02-01

Probing temperature inside a solid oxide fuel cell (SOFC) stack lies at the heart of the development of high-performance and stable SOFC systems. In this article, we report our recent work on the direct measurements of the temperature in three types of SOFC systems: a 5-cell short stack, a 30-cell stack module, and a stack series consisting of two 30-cell stack modules. The dependence of temperature on the gas flow rate and current density was studied under a current sweep or steady-state operation. During the current sweep, the temperature inside the 5-cell stack decreased with increasing current, while it increased significantly at the bottom and top of the 30-cell stack. During a steady-state operation, the temperature of the 5-cell stack was stable while it was increased in the 30-cell stack. In the stack series, the maximum temperature gradient reached 190°C when the gas was not preheated. If the gas was preheated and the temperature gradient was reduced to 23°C in the stack series with the presence of a preheating gas and segmented temperature control, this resulted in a low degradation rate.

Convergent Synthesis of Rigid Macrocycles Containing One and Two Tetrathiafulvalene Units

DEFF Research Database (Denmark)

Simonsen, Klaus B.; Thorup, Niels; Becher, Jan

1997-01-01

The synthesis of rigid tetrathiafulvalenophanes containing one or two tetrathiafulvalene units is presented, together with a stepwise convergent synthesis of macrocyclic bis-tetrathiafulvalenes via several open dimeric tetrathiafulvalenes. These systems were investigated by cyclic voltammetry...... and by X-ray crystallography....

Immobilized copper(II) macrocyclic complex on MWCNTs with antibacterial activity

Energy Technology Data Exchange (ETDEWEB)

Tarlani, Aliakbar, E-mail: Tarlani@ccerci.ac.ir [Inorganic Nanostructures and Catalysts Research Lab., Chemistry & Chemical Engineering Research Center of Iran, Pajoohesh Blvd., km 17, Karaj Hwy, Tehran 14968-13151 (Iran, Islamic Republic of); Narimani, Khashayar [Inorganic Nanostructures and Catalysts Research Lab., Chemistry & Chemical Engineering Research Center of Iran, Pajoohesh Blvd., km 17, Karaj Hwy, Tehran 14968-13151 (Iran, Islamic Republic of); Mohammadipanah, Fatemeh; Hamedi, Javad [Department of Microbial Biotechnology, School of Biology and Center of Excellence in Phylogeny of Living Organisms, College of Science, University of Tehran, Tehran 14155-6455 (Iran, Islamic Republic of); University of Tehran Biocompound Collection (UTBC), Microbial Technology and Products Research Center, University of Tehran, Tehran (Iran, Islamic Republic of); Tahermansouri, Hasan [Department of Chemistry, Ayatollah Amoli Branch, Islamic Azad University, Amol (Iran, Islamic Republic of); Amini, Mostafa M. [Department of Chemistry, Shahid Behshti University, 1983963113, Tehran (Iran, Islamic Republic of)

2015-06-30

Graphical abstract: In an antibacterial test, grafted copper(II) macrocyclic complex on the surface of MWCNT showed higher antibacterial activity against Bacillus subtilis compared to the individual MWCNT-COOH and the complex. - Highlights: • Copper(II) tetraaza macrocyclic complex covalently bonded to modified MWCNT. • Grafting of the complex carried out via an interaction between −C(=O)Cl group and NH of the ligand. • The samples were subjected in an antibacterial assessment to compare their activity. • Immobilized complex showed higher antibacterial activity against Bacillus subtilis ATCC 6633 compared to separately MWCNT-C(C=O)-OH and CuTAM. - Abstract: In a new approach, a copper(II) tetraaza macrocyclic complex (CuTAM) was covalently bonded on modified multi-walled carbon nanotubes (MWCNTs). To achieve this purpose, MWCNTs were converted to MWCNT-COCl and then reacted to NH groups of TAM ligand. The prepared material was characterized by Fourier Transform Infrared (FT-IR), X-ray diffraction (XRD), Raman spectroscopy, thermal gravimetric analysis (TGA), and FESEM (field emission scanning electron microscopy). FT-IR and TGA demonstrated the presence of the organic moieties, and XRD proved that the structure of MWCNTs remained intact during the three modification steps. An increase in the I{sub D}/I{sub G} ratio in Raman spectra confirmed the surface modifications. Finally, the samples were subjected to an antibacterial assessment to compare their biological activity. The antibacterial test showed that the grafted complex on the surface of the nanotube (MWCNT-CO-CuTAM) has higher antibacterial activity against Bacillus subtilis ATCC 6633 than the MWCNT-COOH and CuTAM with 1000 and 2000 μg/mL.

Characterization and crystal structures of new Schiff base macrocyclic compounds

Czech Academy of Sciences Publication Activity Database

Khalaji, A.D.; Ghoran, S.H.; Pojarová, Michaela; Dušek, Michal

2015-01-01

Roč. 56, č. 7 (2015), s. 1410-1414 ISSN 0022-4766 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : synthesis * macrocyclic Schiff base * single crystal structure analysis * spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

Macrocyclic Peptoid–Peptide Hybrids as Inhibitors of Class I Histone Deacetylases

DEFF Research Database (Denmark)

Olsen, Christian Adam; Montero, Ana; Leman, Luke J.

2012-01-01

We report the design, synthesis, and biological evaluation of the first macrocyclic peptoid-containing histone deacetylase (HDAC) inhibitors. The compounds selectively inhibit human class I HDAC isoforms in vitro, with no inhibition of the tubulin deacetylase activity associated with class IIb HDAC...

Macrocyclic lactones: A versatile source for omega radiohalogenated fatty acid analogs

International Nuclear Information System (INIS)

Dougan, A.H.; Lyster, D.M.; Robertson, K.A.; Vincent, J.S.

1984-01-01

For each omega halogenated fatty acid there exists a potential omega hydroxy fatty acid and the corresponding macrocyclic lactone. The authors have utilized such lactones as starting materials for omega /sup 123/I fatty acid analogs intended for myocardial imaging. Macrocyclic musk lactones are industrially available; 120 analogs are described in the literature. The preparation requires saponification, tosylation, and radio-iodide substitution. Iodo-fatty acids are readily separated from tosylate fatty acids on TLC. While providing a secure source of 16-iodo-hexadecanoic acid and 17-iodo-heptadecanoic acid, the scheme allows ready access to a large number of untried fatty acid analogs. Examples presented are 16-iodo-hexadecanoic acid, 16-iodo-7-hexadecanoic acid, 16-iodo-12-oxa-hexadecanoic acid, 15-iodo-pentadecanoic acid, and 15-iodo-12-keto-pentadecanoic acid. Metabolic studies are in progress in mice and dogs to assess the utility of these analogs for myocardial imaging

Hydrolyzable tannins of tamaricaceous plants. III. Hellinoyl- and macrocyclic-type ellagitannins from Tamarix nilotica.

Science.gov (United States)

Orabi, Mohamed A A; Taniguchi, Shoko; Yoshimura, Morio; Yoshida, Takashi; Kishino, Kaori; Sakagami, Hiroshi; Hatano, Tsutomu

2010-05-28

Three new hellinoyl-type ellagitannins, nilotinins M4 (7), D7 (8), and D8 (9), and a new macrocyclic-type, nilotinin D9 (10), together with eight known tannins, hirtellins B (2), C (11), and F (12), isohirtellin C (13), tamarixinin A (3), tellimagrandins I and II, and 1,2,6-tri-O-galloyl-beta-d-glucose (14), were isolated from an aqueous acetone extract of Tamarix nilotica dried leaves. Nilotinin M4 (7) is a monomeric tannin possessing a hellinoyl moiety. The structure of 8 demonstrated replacement of one of the HHDP groups at the glucose core O-4/O-6 in ordinary dimeric tannins with a galloyl moiety at O-6. This is a new structural feature among the tamaricaceous ellagitannins. On the basis of the results, reported spectroscopic assignments for 2, 3, and the macrocyclic tannins 11-13 were revised. Unusual shifts in the NMR spectra of these macrocyclic tannins are also discussed in relation to their conformations. Several tannins isolated from T. nilotica were assessed for possible cytotoxic activity against four human tumor cell lines, and nilotinin D8 (9) and hirtellin A (1) showed high cytotoxic effects.

Use of a macrocyclic antibiotic as the chiral selector for enantiomeric separations by TLC

Energy Technology Data Exchange (ETDEWEB)

Armstrong, D.W.; Zhou, Y. (Univ. of Missouri, Rolla, MO (United States). Dept. of Chemistry)

1994-01-01

The macrocyclic antibiotic, vancomycin, was used as a chiral mobile phase additive for the thin layer chromatographic (TLC) resolution of 6-aminoquinolyl-N-hydroxysuccinimidyl carbamate (AQC) derivatized amino acids, racemic drugs and dansyl-amino acids. Excellent separations were achieved for most of these compounds in the reversed phase mode. Both the nature of the stationary phase and the composition of the mobile phase strongly influenced enantiomeric resolution. The best results were obtained using diphenyl stationary phases. Acetonitrile was the organic modifier that produced the most effective separations with the shortest development times. It is highly likely that macrocyclic antibiotics will play a major role in future enantiomeric separations.

Study of behaviour of Ni(III) macrocyclic complexes in acidic ...

Indian Academy of Sciences (India)

The Cu(II) ion-catalysed kinetics of oxidation of H2O2 by [NiIIIL] [where L ... The rate of the reaction of both complexes with hydrogen peroxide shows contrasting ... enhanced kinetic and thermodynamic stabilities. The redox chemistry of synthetic poly-aza macrocycles explores the properties of nickel containing enzymes.1.

Dimetal Complexes of a Bibrachial 2+2 Thiolate-based Macrocycle

DEFF Research Database (Denmark)

Lennartson, Anders; McKee, Vickie; Nelson, Jane

2012-01-01

Protocols for accessing the [2+3] and [2+2] tren + thiophenolate-based cryptands and macrocycles, respectively, have been devised; however, a propensity towards incomplete crypt formation is clear: Cd(II)2, Mn(II)2, Ni(II)2 and Pd(II)2 complexes of the [2+2] bibrachial systems in which one arm of...

Design, synthesis, X-ray studies, and biological evaluation of novel macrocyclic HIV-1 protease inhibitors involving the P1'-P2' ligands

Energy Technology Data Exchange (ETDEWEB)

Ghosh, Arun K.; Sean Fyvie, W.; Brindisi, Margherita; Steffey, Melinda; Agniswamy, Johnson; Wang, Yuan-Fang; Aoki, Manabu; Amano, Masayuki; Weber, Irene T.; Mitsuya, Hiroaki

2017-11-01

Design, synthesis, and evaluation of a new class of HIV-1 protease inhibitors containing diverse flexible macrocyclic P1'-P2' tethers are reported. Inhibitor 5a with a pyrrolidinone-derived macrocycle exhibited favorable enzyme inhibitory and antiviral activity (Ki = 13.2 nM, IC50 = 22 nM). Further incorporation of heteroatoms in the macrocyclic skeleton provided macrocyclic inhibitors 5m and 5o. These compounds showed excellent HIV-1 protease inhibitory (Ki = 62 pM and 14 pM, respectively) and antiviral activity (IC50 = 5.3 nM and 2.0 nM, respectively). Inhibitor 5o also remained highly potent against a DRV-resistant HIV-1 variant.

Synthesis and anion recognition properties of shape-persistent binaphthyl-containing chiral macrocyclic amides

Directory of Open Access Journals (Sweden)

Marco Caricato

2012-06-01

Full Text Available We report on the synthesis and characterization of novel shape-persistent, optically active arylamide macrocycles, which can be obtained using a one-pot methodology. Resolved, axially chiral binol scaffolds, which incorporate either methoxy or acetoxy functionalities in the 2,2' positions and carboxylic functionalities in the external 3,3' positions, were used as the source of chirality. Two of these binaphthyls are joined through amidation reactions using rigid diaryl amines of differing shapes, to give homochiral tetraamidic macrocycles. The recognition properties of these supramolecular receptors have been analyzed, and the results indicate a modulation of binding affinities towards dicarboxylate anions, with a drastic change of binding mode depending on the steric and electronic features of the functional groups in the 2,2' positions.

Stacking gels: A method for maximising output for pulsed-field gel electrophoresis

Directory of Open Access Journals (Sweden)

Heng See

2009-01-01

Full Text Available Pulsed field gel electrophoresis (PFGE, the gold standard of molecular typing methods, has a major disadvantage of an unusually long electrophoretic time. From the original protocol of 6 days, it was modified to 3 days and subsequently to a single day. We describe the procedure of stacking five to six gels one on top of another in order to increase and maximize the output in a shorter time without compromising the resolution and reproducibility. All the variables that affect pulsed field gels during electrophoresis were taken into consideration. We firstly optimized the parameters to be used and secondly determined whether stacking of five to six gels had any effect on the molecular separation during electrophoresis in comparison with a single gel run. DNA preparation, restriction, electrophoresis, staining and gel documentation was carried out based on previously published methods. Gels were analysed using BioNumerics and dice coefficient and unweighted pair group methods were used to generate dendrograms based on 1.5% tolerance values. Identical band profiles and band resolution-separation were seen in the PFGE patterns with single gel and multiple stacking gels. Cluster analysis further strengthened the fact that results from stacking gels were reproducible and comparable with a single gel run. This method of stacking gels saves time and maximizes the output at the same time. The run time for a single gel was about 28 hours, but with six stacked gels the run time was 54 hours compared with 28 x 6 = 168 hours if they were run separately as single gels thus saving time of 67.86%. Beside the big factor of saving time, stacking gels save resources (electricity, reagents, water, chemicals and working time by increasing the sample throughput in a shorter time without compromising on quality of data. But optimization of working parameters is vital depending on the PFGE system used.

How Secondary and Tertiary Amide Moieties are Molecular Stations for Dibenzo-24-crown-8 in [2]Rotaxane Molecular Shuttles?

Science.gov (United States)

Riss-Yaw, Benjamin; Morin, Justine; Clavel, Caroline; Coutrot, Frédéric

2017-11-21

Interlocked molecular machines like [2]rotaxanes are intriguing aesthetic molecules. The control of the localization of the macrocycle, which surrounds a molecular axle, along the thread leads to translational isomers of very different properties. Although many moieties have been used as sites of interactions for crown ethers, the very straightforwardly obtained amide motif has more rarely been envisaged as molecular station. In this article, we report the use of secondary and tertiary amide moieties as efficient secondary molecular station in pH-sensitive molecular shuttles. Depending on the N -substitution of the amide station, and on deprotonation or deprotonation-carbamoylation, the actuation of the molecular machinery differs accordingly to very distinct interactions between the axle and the DB24C8.

A toxicological and dermatological assessment of macrocyclic lactone and lactide derivatives when used as fragrance ingredients

DEFF Research Database (Denmark)

Belsito, D.; Bickers, D.; Bruze, M.

2011-01-01

The Macrocyclic Lactone and Lactide derivative (ML) group of fragrance ingredients was critically evaluated for safety following a complete literature search. For high end users, calculated maximum dermal exposures vary from 0.47% to 11.15%; systemic exposures vary from 0.0008 to 0.25 mg/kg/day. ......The Macrocyclic Lactone and Lactide derivative (ML) group of fragrance ingredients was critically evaluated for safety following a complete literature search. For high end users, calculated maximum dermal exposures vary from 0.47% to 11.15%; systemic exposures vary from 0.0008 to 0.25 mg...

Design and synthesis of macrocyclic ligands and their complexes of lanthanides and actinides

International Nuclear Information System (INIS)

Alexander, V.

1995-01-01

A review article which covers the various design and synthetic strategies developed to synthesize macrocyclic complexes of lanthanides and actinides, their structural features, quantitative studies on the stabilities of these complexes, their applications, and the structure-reactivity principle would be an asset for those who are actively engaged in this area of research. This review is also purported to give a comprehensive view of the current status of this area of research to the beginners and to highlight the application of this chemical research to emerging nonchemical applications to lure the potential workers. The coordination template effect provides a general strategy for the synthesis of a wide variety of discrete metal complexes. The principal conceptual and experimental development that have established and exploited this strategy are briefly outlined. A brief review of the coordination template effect and subsequent developments in the design of macrocyclic complexes of alkali, alkaline earth, and transition metal ions is presented as an essential basis for the rational design of new macrocyclic complexes of lanthanides and actinides. The exciting aspect of this chemistry is that in the majority of cases the molecules meet the design criteria very well. It is evident that in an increasing number of cases the driving force behind the synthetic effort is the desire to create a molecule which will enable the user to make specific applications. 506 refs

Design and synthesis of macrocyclic peptidyl hydroxamates as peptide deformylase inhibitors.

Science.gov (United States)

Shen, Gang; Zhu, Jinge; Simpson, Anthony M; Pei, Dehua

2008-05-15

Macrocyclic peptidyl hydroxamates were designed, synthesized, and evaluated as peptide deformylase (PDF) inhibitors. The most potent compound exhibited tight, slow-binding inhibition of Escherichia coli PDF (K(I)(*)=4.4 nM) and had potent antibacterial activity against Gram-positive bacterium Bacillus subtilis (MIC=2-4 microg/mL).

Tunable photophysical processes of porphyrin macrocycles on the surface of ZnO nanoparticles

KAUST Repository

Parida, Manas R.

2015-01-23

We investigated the impact of the molecular structure of cationic porphyrins on the degree of electrostatic interactions with zinc oxide nanoparticles (ZnO NPs) using steady-state and time-resolved fluorescence and transient absorption spectroscopy. Our results demonstrate that the number of cationic pyridinium units has a crucial impact on the photophysics of the porphyrin macrocycle. Fluorescence enhancement, relative to initial free porphyrin fluorescence, was found to be tuned from 3.4 to 1.3 times higher by reducing the number of cationic substituents on the porphyrin from 4 to 2. The resulting enhancement of the intensity of the fluorescence is attributed to the decrease in the intramolecular charge transfer (ICT) character between the porphyrin cavity and its meso substituent. The novel findings reported in this work provide an understanding of the key variables involved in nanoassembly, paving the way toward optimizing the interfacial chemistry of porphyrin-ZnO NP assembly for photodynamic therapy and energy conversion.

Unsaturated macrocyclic dihydroxamic acid siderophores produced by Shewanella putrefaciens using precursor-directed biosynthesis.

Science.gov (United States)

Soe, Cho Z; Codd, Rachel

2014-04-18

conversions across the double bond(s) of the unsaturated macrocycles provides a new route to increased molecular diversity in this class of siderophore.

Dinuclear Silver(I) and Copper(II) Complexes of Hexadentate Macrocyclic Ligands Containing p-Xylyl Spacers

DEFF Research Database (Denmark)

McKenzie, Christine J.; Nielsen, Lars Preuss; Søtofte, Inger

1998-01-01

The cyclocondensation of terephthalic aldehyde with N,N-bis(3-aminopropyl)-methylamine in the presence of silver(I) gives the dinuclear tetramine Schiff base macrocyclic complex, [Ag2L1](NO3)2 (L1=7,22-N,N'-dimethyl-3,7,11,18, 22,26-hexaazatricyclo[26.2.21.18.213.16]-tetratricosa-2,11,13,15,1 7......,26,28,30,31,33-decaene). [Ag2L1](NO3)2 crystallizes in the monoclinic space group P21/c, with a=14.153(6), b=12.263(4), c=9.220(2) Å, beta=97.52(3) Å and Z=2. The silver ions are strongly coordinated at each end of the macrocycle by the two imine nitrogen atoms [2.177(3) and 2.182(3) Å] with close interatomic...... interactions to an oxygen atom of a nitrate ion and an amine nitrogen atom [2.580(2) and 2.690(2) Å]. The Ag...Ag distance is 6.892(3) Å. The free tetraimine macrocycle, L1, was obtained by treatment of [Ag2L1](NO3)2 with an excess of iodide, and the reduced derivative 7,22-N,N'-dimethyl-3...

Grafting of aza-macrocyclic ligands onto organic fibres for the sequestering of radioelements and cadmium: application to industrial waste water treatment

International Nuclear Information System (INIS)

Rascalou, Frederic

2003-01-01

Within the frame of a preparation to the industrial transfer of a decontamination process for the processing of low-activity radioactive effluents of the Valduc nuclear centre, this research thesis reports research works which aimed at developing a new support for macrocyclic molecules in replacement of silica, in order to obtain a material which is steady in process conditions, can be incinerated at the end of the process, and could result in a higher production capacity. It also aimed at elaborating a sequestering material specific to cadmium. After a general presentation of challenges related to waste management and a presentation of the specific case of Valduc, the author gives an overview of earlier works, and discusses the validation of the selective solid-liquid extraction as additional technique to those provided by the existing processing plant. He justifies the selection of organic fibres as a new support. He reports the study of the grafting of macrocyclic molecules on viscose and polypropylene fibres, and describes ways of modification of these supports and the synthesis of the different molecular entities. The last part addresses the study of the performance of these new materials: results in static mode, performance in dynamic mode on pilot installations [fr

The influence of intraannular templates on the liquid crystallinity of shape-persistent macrocycles

Directory of Open Access Journals (Sweden)

Joscha Vollmeyer

2014-04-01

Full Text Available A series of shape-persistent phenylene–ethynylene–naphthylene–butadiynylene macrocycles with different extraannular alkyl groups and intraannular bridges is synthesized by oxidative Glaser-coupling of the appropriate precursors. The intraannular bridges serve in this case as templates that reduce the oligomerization even when the reaction is not performed under pseudo high-dilution conditions. The extraannular as well as the intraannular substituents have a strong influence on the thermal behavior of the compounds. With branched alkyl chains at the periphery, the macrocycles exhibit liquid crystalline (lc phases when the interior is empty or when the length of the alkyl bridge is just right to cross the ring. With a longer alkyl or an oligoethylene oxide bridge no lc phase is observed, most probably because the mesogene is no longer planar.

Peptide Macrocycles Featuring a Backbone Secondary Amine: A Convenient Strategy for the Synthesis of Lipidated Cyclic and Bicyclic Peptides on Solid Support

DEFF Research Database (Denmark)

Oddo, Alberto; Münzker, Lena; Hansen, Paul Robert

2015-01-01

A convenient strategy for the on-resin synthesis of macrocyclic peptides (3- to 13-mers) via intramolecular halide substitution by a diamino acid is described. The method is compatible with standard Fmoc/tBu SPPS and affords a tail-to-side-chain macrocyclic peptide featuring an endocyclic secondary...

An artificial molecular machine that builds an asymmetric catalyst

Science.gov (United States)

De Bo, Guillaume; Gall, Malcolm A. Y.; Kuschel, Sonja; De Winter, Julien; Gerbaux, Pascal; Leigh, David A.

2018-05-01

Biomolecular machines perform types of complex molecular-level tasks that artificial molecular machines can aspire to. The ribosome, for example, translates information from the polymer track it traverses (messenger RNA) to the new polymer it constructs (a polypeptide)1. The sequence and number of codons read determines the sequence and number of building blocks incorporated into the biomachine-synthesized polymer. However, neither control of sequence2,3 nor the transfer of length information from one polymer to another (which to date has only been accomplished in man-made systems through template synthesis)4 is easily achieved in the synthesis of artificial macromolecules. Rotaxane-based molecular machines5-7 have been developed that successively add amino acids8-10 (including β-amino acids10) to a growing peptide chain by the action of a macrocycle moving along a mono-dispersed oligomeric track derivatized with amino-acid phenol esters. The threaded macrocycle picks up groups that block its path and links them through successive native chemical ligation reactions11 to form a peptide sequence corresponding to the order of the building blocks on the track. Here, we show that as an alternative to translating sequence information, a rotaxane molecular machine can transfer the narrow polydispersity of a leucine-ester-derivatized polystyrene chain synthesized by atom transfer radical polymerization12 to a molecular-machine-made homo-leucine oligomer. The resulting narrow-molecular-weight oligomer folds to an α-helical secondary structure13 that acts as an asymmetric catalyst for the Juliá-Colonna epoxidation14,15 of chalcones.

Fabrication of reduced graphene oxide/macrocyclic cobalt complex nanocomposites as counter electrodes for Pt-free dye-sensitized solar cells

Science.gov (United States)

Tsai, Chih-Hung; Shih, Chun-Jyun; Wang, Wun-Shiuan; Chi, Wen-Feng; Huang, Wei-Chih; Hu, Yu-Chung; Yu, Yuan-Hsiang

2018-03-01

In this study, macrocyclic Co complexes were successfully grafted onto graphene oxide (GO) to produce GO/Co nanocomposites with a large surface area, high electrical conductivity, and excellent catalytic properties. The novel GO/Co nanocomposites were applied as counter electrodes for Pt-free dye-sensitized solar cells (DSSCs). Various ratios of macrocyclic Co complexes were used as the reductant to react with the GO, with which the surface functional groups of the GO were reduced and the macrocyclic ligand of the Co complexes underwent oxidative dehydrogenation, after which the conjugated macrocyclic Co systems were grafted onto the surface of the reduced GO to form GO/Co nanocomposites. The surface morphology, material structure, and composition of the GO/Co composites and their influences on the power-conversion efficiency of DSSC devices were comprehensively investigated. The results showed that the GO/Co (1:10) counter electrode (CE) exhibited an optimal power conversion efficiency of 7.48%, which was higher than that of the Pt CE. The GO/Co (1:10) CE exhibited superior electric conductivity, catalytic capacity, and redox capacity. Because GO/Co (1:10) CEs are more efficient and cheaper than Pt CEs, they could potentially be used as a replacement for Pt electrodes.

Cyclooctane metathesis catalyzed by silica-supported tungsten pentamethyl [(ΞSiO)W(Me)5]: Distribution of macrocyclic alkanes

KAUST Repository

Riache, Nassima

2014-10-03

Metathesis of cyclic alkanes catalyzed by the new surface complex [(ΞSiO)W(Me)5] affords a wide distribution of cyclic and macrocyclic alkanes. The major products with the formula CnH2n are the result of either a ring contraction or ring expansion of cyclooctane leading to lower unsubstituted cyclic alkanes (5≤n≤7) and to an unprecedented distribution of unsubstituted macrocyclic alkanes (12≤n≤40), respectively, identified by GC/MS and by NMR spectroscopies.

Stacking with stochastic cooling

Energy Technology Data Exchange (ETDEWEB)

Caspers, Fritz E-mail: Fritz.Caspers@cern.ch; Moehl, Dieter

2004-10-11

Accumulation of large stacks of antiprotons or ions with the aid of stochastic cooling is more delicate than cooling a constant intensity beam. Basically the difficulty stems from the fact that the optimized gain and the cooling rate are inversely proportional to the number of particles 'seen' by the cooling system. Therefore, to maintain fast stacking, the newly injected batch has to be strongly 'protected' from the Schottky noise of the stack. Vice versa the stack has to be efficiently 'shielded' against the high gain cooling system for the injected beam. In the antiproton accumulators with stacking ratios up to 10{sup 5} the problem is solved by radial separation of the injection and the stack orbits in a region of large dispersion. An array of several tapered cooling systems with a matched gain profile provides a continuous particle flux towards the high-density stack core. Shielding of the different systems from each other is obtained both through the spatial separation and via the revolution frequencies (filters). In the 'old AA', where the antiproton collection and stacking was done in one single ring, the injected beam was further shielded during cooling by means of a movable shutter. The complexity of these systems is very high. For more modest stacking ratios, one might use azimuthal rather than radial separation of stack and injected beam. Schematically half of the circumference would be used to accept and cool new beam and the remainder to house the stack. Fast gating is then required between the high gain cooling of the injected beam and the low gain stack cooling. RF-gymnastics are used to merge the pre-cooled batch with the stack, to re-create free space for the next injection, and to capture the new batch. This scheme is less demanding for the storage ring lattice, but at the expense of some reduction in stacking rate. The talk reviews the 'radial' separation schemes and also gives some

“One Ring to Bind Them All”—Part I: The Efficiency of the Macrocyclic Scaffold for G-Quadruplex DNA Recognition

Directory of Open Access Journals (Sweden)

David Monchaud

2010-01-01

Full Text Available Macrocyclic scaffolds are particularly attractive for designing selective G-quadruplex ligands essentially because, on one hand, they show a poor affinity for the “standard” B-DNA conformation and, on the other hand, they fit nicely with the external G-quartets of quadruplexes. Stimulated by the pioneering studies on the cationic porphyrin TMPyP4 and the natural product telomestatin, follow-up studies have developed, rapidly leading to a large diversity of macrocyclic structures with remarkable-quadruplex binding properties and biological activities. In this review we summarize the current state of the art in detailing the three main categories of quadruplex-binding macrocycles described so far (telomestatin-like polyheteroarenes, porphyrins and derivatives, polyammonium cyclophanes, and in addressing both synthetic issues and biological aspects.

Sceliphrolactam, a polyene macrocyclic lactam from a wasp-associated Streptomyces sp

DEFF Research Database (Denmark)

Oh, Dong-Chan; Poulsen, Michael; Currie, Cameron R

2011-01-01

A previously unreported 26-membered polyene macrocyclic lactam, sceliphrolactam, was isolated from an actinomycete, Streptomyces sp., associated with the mud dauber, Sceliphron caementarium. Sceliphrolactam's structure was determined by 1D- and 2D-NMR, MS, UV, and IR spectral analysis. Sceliphrol...

Complexation of Eu3+ with a macrocyclic lactam receptor: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Záliš, Stanislav; Sedláková, Zdeňka; Vaňura, P.

2013-01-01

Roč. 1038, APR 2013 (2013), s. 216-219 ISSN 0022-2860 Institutional support: RVO:61388955 ; RVO:61389013 Keywords : europium * macrocyclic lactam receptor * complexation Subject RIV: CF - Physical ; Theoretical Chemistry; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 1.599, year: 2013

Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers.

Science.gov (United States)

Chyba, Jan; Novák, Martin; Munzarová, Petra; Novotný, Jan; Marek, Radek

2018-04-05

The potential of paramagnetic ruthenium(III) compounds for use as anticancer metallodrugs has been investigated extensively during the past several decades. However, the means by which these ruthenium compounds are transported and distributed in living bodies remain relatively unexplored. In this work, we prepared several novel ruthenium(III) compounds with the general structure Na + [ trans-Ru III Cl 4 (DMSO)(L)] - (DMSO = dimethyl sulfoxide), where L stands for pyridine or imidazole linked with adamantane, a hydrophobic chemophore. The supramolecular interactions of these compounds with macrocyclic carriers of the cyclodextrin (CD) and cucurbit[ n]uril (CB) families were investigated by NMR spectroscopy, X-ray diffraction analysis, isothermal titration calorimetry, and relativistic DFT methods. The long-range hyperfine NMR effects of the paramagnetic guest on the host macrocycle are related to the distance between them and their relative orientation in the host-guest complex. The CD and CB macrocyclic carriers being studied in this account can be attached to a vector that attracts the drug-carrier system to a specific biological target and our investigation thus introduces a new possibility in the field of targeted delivery of anticancer metallodrugs based on ruthenium(III) compounds.

EmuStack: An OpenStack-Based DTN Network Emulation Platform (Extended Version

Directory of Open Access Journals (Sweden)

Haifeng Li

2016-01-01

Full Text Available With the advancement of computing and network virtualization technology, the networking research community shows great interest in network emulation. Compared with network simulation, network emulation can provide more relevant and comprehensive details. In this paper, EmuStack, a large-scale real-time emulation platform for Delay Tolerant Network (DTN, is proposed. EmuStack aims at empowering network emulation to become as simple as network simulation. Based on OpenStack, distributed synchronous emulation modules are developed to enable EmuStack to implement synchronous and dynamic, precise, and real-time network emulation. Meanwhile, the lightweight approach of using Docker container technology and network namespaces allows EmuStack to support a (up to hundreds of nodes large-scale topology with only several physical nodes. In addition, EmuStack integrates the Linux Traffic Control (TC tools with OpenStack for managing and emulating the virtual link characteristics which include variable bandwidth, delay, loss, jitter, reordering, and duplication. Finally, experiences with our initial implementation suggest the ability to run and debug experimental network protocol in real time. EmuStack environment would bring qualitative change in network research works.

Complexation of the strontium cation with a macrocyclic lactam receptor: Experimental and theoretical study

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Záliš, Stanislav; Vaňura, P.

2016-01-01

Roč. 214, FEB 2016 (2016), s. 171-174 ISSN 0167-7322 Institutional support: RVO:61388955 Keywords : strontium cation * macrocyclic lactam receptor Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.648, year: 2016

Use of macrocycle- or hemisepulcrand-type poly(oxygen) compounds in nuclear hydrometallurgy. Study of the diluent effect: supra-molecular approach

International Nuclear Information System (INIS)

Bethmont, Valerie

1997-01-01

Liquid/liquid extraction has been used for many years to obtain high purity nuclear fuels (uranium salts and plutonium salts), notably with the Purex process which allows 99 per cent of uranium and plutonium contained by spent nuclear fuels to be recovered. This research thesis deals with the search for new and steadier extracting agents, and focuses on macro-cycle or hemisepulcrand type poly(oxygenated) compounds which have excellent properties in nuclear hydrometallurgy. The author thus first discusses the synthesis of oxygenated tripodands (bibliographical study and development of a catalytic method to synthesise ethers). Then, she reports the use of poly(oxygenated) compounds in liquid/liquid extraction, and the experimental study of the effect of the diluting agent by using a supramolecular approach [fr

Algebraic stacks

Indian Academy of Sciences (India)

Deligne, Mumford and Artin [DM, Ar2]) and consider algebraic stacks, then we can cons- truct the 'moduli ... the moduli scheme and the moduli stack of vector bundles. First I will give ... 1–31. © Printed in India. 1 ...... Cultura, Spain. References.

Chemical Editing of Macrocyclic Natural Products and Kinetic Profiling Reveal Slow, Tight-Binding Histone Deacetylase Inhibitors with Picomolar Affinities

DEFF Research Database (Denmark)

Kitir, Betül; Maolanon, Alex R.; Ohm, Ragnhild G.

2017-01-01

medicines. Therefore, detailed mechanistic information and precise characterization of the chemical probes used to investigate the effects of HDAC enzymes are vital. We interrogated Nature's arsenal of macrocyclic nonribosomal peptide HDAC inhibitors by chemical synthesis and evaluation of more than 30...... natural products and analogues. This furnished surprising trends in binding affinities for the various macrocycles, which were then exploited for the design of highly potent class I and IIb HDAC inhibitors. Furthermore, thorough kinetic investigation revealed unexpected inhibitory mechanisms of important...

Enantioseparation and chiral recognition mechanism of new chiral derivatives of xanthones on macrocyclic antibiotic stationary phases.

Science.gov (United States)

Fernandes, Carla; Tiritan, Maria Elizabeth; Cass, Quezia; Kairys, Visvaldas; Fernandes, Miguel Xavier; Pinto, Madalena

2012-06-08

A chiral HPLC method using four macrocyclic antibiotic chiral stationary phases (CSPs) has been investigated for determination of the enantiomeric purity of fourteen new chiral derivatives of xanthones (CDXs). The separations were performed with the CSPs Chirobiotic T, Chirobiotic TAG, Chirobiotic V and Chirobiotic R under multimodal elution conditions (normal-phase, reversed-phase and polar ionic mode). The analyses were performed at room temperature in isocratic mode and UV and CD detection at a wavelength of 254 nm. The best enantioselectivity and resolution were achieved on Chirobiotic R and Chirobiotic T CSPs, under normal elution conditions, with R(S) ranging from 1.25 to 2.50 and from 0.78 to 2.06, respectively. The optimized chromatographic conditions allowed the determination of the enantiomeric ratio of eight CDXs, always higher than 99%. In order to better understand the chromatographic behavior at a molecular level, and the structural features associated with the chiral recognition mechanism, computational studies by molecular docking were carried out using VDock. These studies shed light on the mechanisms involved in the enantioseparation for this important class of chiral compounds. Copyright © 2012 Elsevier B.V. All rights reserved.

StackGAN++: Realistic Image Synthesis with Stacked Generative Adversarial Networks

OpenAIRE

Zhang, Han; Xu, Tao; Li, Hongsheng; Zhang, Shaoting; Wang, Xiaogang; Huang, Xiaolei; Metaxas, Dimitris

2017-01-01

Although Generative Adversarial Networks (GANs) have shown remarkable success in various tasks, they still face challenges in generating high quality images. In this paper, we propose Stacked Generative Adversarial Networks (StackGAN) aiming at generating high-resolution photo-realistic images. First, we propose a two-stage generative adversarial network architecture, StackGAN-v1, for text-to-image synthesis. The Stage-I GAN sketches the primitive shape and colors of the object based on given...

Physical Removal of Anions from Aqueous Media by Means of a Macrocycle-Containing Polymeric Network

KAUST Repository

Ji, Xiaofan

2018-02-13

Reported here is a hydrogel-forming polymer network that contains a water-soluble tetracationic macrocycle. Upon immersion of this polymer network in aqueous solutions containing various inorganic and organic salts, changes in the physical properties are observed that are consistent with absorption of the constituent anions into the polymer network. This absorption is ascribed to host-guest interactions involving the tetracationic macrocyclic receptor. Removal of the anions may then be achieved by lifting the resulting hydrogels out of the aqueous phase. Treating the anion-containing hydrogels with dilute HCl leads to the protonation-induced release of the bound anions. This allows the hydrogels to be recycled for reuse. The present polymer network thus provides a potentially attractive approach to removing undesired anions from aqueous environments.

A general strategy for synthesis of cyclophane-braced peptide macrocycles via palladium-catalysed intramolecular sp3 C-H arylation

Science.gov (United States)

Zhang, Xuekai; Lu, Gang; Sun, Meng; Mahankali, Madhu; Ma, Yanfei; Zhang, Mingming; Hua, Wangde; Hu, Yuting; Wang, Qingbing; Chen, Jinghuo; He, Gang; Qi, Xiangbing; Shen, Weijun; Liu, Peng; Chen, Gong

2018-05-01

New methods capable of effecting cyclization, and forming novel three-dimensional structures while maintaining favourable physicochemical properties are needed to facilitate the development of cyclic peptide-based drugs that can engage challenging biological targets, such as protein-protein interactions. Here, we report a highly efficient and generally applicable strategy for constructing new types of peptide macrocycles using palladium-catalysed intramolecular C(sp3)-H arylation reactions. Easily accessible linear peptide precursors of simple and versatile design can be selectively cyclized at the side chains of either aromatic or modified non-aromatic amino acid units to form various cyclophane-braced peptide cycles. This strategy provides a powerful tool to address the long-standing challenge of size- and composition-dependence in peptide macrocyclization, and generates novel peptide macrocycles with uniquely buttressed backbones and distinct loop-type three-dimensional structures. Preliminary cell proliferation screening of the pilot library revealed a potent lead compound with selective cytotoxicity toward proliferative Myc-dependent cancer cell lines.

Investigation of the potential of silica-bonded macrocyclic ligands for separation of metal ions from nuclear waste

International Nuclear Information System (INIS)

Camaioni, D.M.; Colton, N.G.; Bruening, R.L.

1992-01-01

This report describes the testing of some novel separations materials known as SuperLig trademark materials for their ability to separate efficiently and selectively certain metal ions from a synthetic, nonradioactive nuclear waste solution. The materials, developed and patented by IBC Advanced Technologies, are highly selective macrocyclic ligands that have been covalently bonded to silica gel. The SuperLig trademark materials that were tested are: (1) SuperLig trademark 601 for barium (Ba 2+ ) and strontium (Sr 2+ ) separation, (2) SuperLig trademark 602 for cesium (Cs + ) and rubidium (Rb + ) separation, (3) SuperLig trademark 27 for palladium (Pd 2+ ) separation, and (4) SuperLig trademark II for silver (Ag + ) and ruthenium (Ru 3+ ) separation. Our observations show that the technology for separating metal ions using silica-bonded macrocycles is essentially sound and workable to varying degrees of success that mainly depend on the affinity of the macrocycle for the metal ion of interest. It is expected that ligands will be discovered or synthesized that are amenable to separating metal ions of interest using this technology. Certainly more development, testing, and evaluation is warranted. 3 figs., 11 tabs

A Focus on Triazolium as a Multipurpose Molecular Station for pH-Sensitive Interlocked Crown-Ether-Based Molecular Machines.

Science.gov (United States)

Coutrot, Frédéric

2015-10-01

The control of motion of one element with respect to others in an interlocked architecture allows for different co-conformational states of a molecule. This can result in variations of physical or chemical properties. The increase of knowledge in the field of molecular interactions led to the design, the synthesis, and the study of various systems of molecular machinery in a wide range of interlocked architectures. In this field, the discovery of new molecular stations for macrocycles is an attractive way to conceive original molecular machines. In the very recent past, the triazolium moiety proved to interact with crown ethers in interlocked molecules, so that it could be used as an ideal molecular station. It also served as a molecular barrier in order to lock interlaced structures or to compartmentalize interlocked molecular machines. This review describes the recently reported examples of pH-sensitive triazolium-containing molecular machines and their peculiar features.

Experimental and DFT study on complexation of Eu3+ with a macrocyclic lactam receptor

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Záliš, Stanislav; Vaňura, P.; Sedláková, Zdeňka

2013-01-01

Roč. 24, č. 6 (2013), s. 2149-2153 ISSN 1040-0400 Institutional support: RVO:61388955 ; RVO:61389013 Keywords : europium * macrocyclic lactam receptor * complexation Subject RIV: CF - Physical ; Theoretical Chemistry; CD - Macromolecular Chemistry (UMCH-V) Impact factor: 1.900, year: 2013

OpenStack cloud security

CERN Document Server

Locati, Fabio Alessandro

2015-01-01

If you are an OpenStack administrator or developer, or wish to build solutions to protect your OpenStack environment, then this book is for you. Experience of Linux administration and familiarity with different OpenStack components is assumed.

Physical Removal of Anions from Aqueous Media by Means of a Macrocycle-Containing Polymeric Network

KAUST Repository

Ji, Xiaofan; Wu, Ren-Tsung; Long, Lingliang; Guo, Chenxing; Khashab, Niveen M.; Huang, Feihe; Sessler, Jonathan L.

2018-01-01

Reported here is a hydrogel-forming polymer network that contains a water-soluble tetracationic macrocycle. Upon immersion of this polymer network in aqueous solutions containing various inorganic and organic salts, changes in the physical

Technetium complexation by macrocyclic compounds

International Nuclear Information System (INIS)

Li Fan Yu.

1983-01-01

Research in nuclear medicine are directed towards the labelling of biological molecules, however, sup(99m)Tc does not show sufficient affinity for these molecules. The aim of this study was to evaluate the ability of macrocyclic compounds to bind strongly technetium in order to be used as complexation intermediate. The reducing agents used were a stannous complex and sodium dithionite. Cryptates and polyesters are not good complexing agents. They form two complexes: a 2:1 sandwich complex or 3:2 and a 1:1 complex. Cyclams are good complexing agents for technetium their complexations strength was determined by competition with pyrophosphate, gluconate and DTPA. Using the method of ligand exchange, the oxidation state of technetium in the Tc-cyclam complex was IV or V. They are 1:1 cationic complexes, the complex charge is +1. The biodistribution in rats of labelling solutions containing (cyclam 14 ane N 4 ) C 12 H 25 shows a good urinary excretion without intoxication risks [fr

Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes

Science.gov (United States)

Muthukkumar, M.; Kamal, C.; Venkatesh, G.; Kaya, C.; Kaya, S.; Enoch, Israel V. M. V.; Vennila, P.; Rajavel, R.

2017-11-01

Macrocyclic mononuclear ruthenium (II) complexes have been synthesized by condensation method [Ru (L1, L2, L3) Cl2] L1 = (C36 H31 N9), L2= (C42H36N8), L3= (C32H32 N8)]. These ruthenium complexes have been established by elemental analyses and spectroscopic techniques (Fourier transform infrared spectroscopy (FT-IR), 1H- nuclear magnetic resonance (NMR), 13C- NMR and Electrospray ionization mass spectrometry (ESI-MS)). The coordination mode of the ligand has been confirmed and the octahedral geometry around the ruthenium ion has been revealed. Binding affinity and binding mode of ruthenium (II) complexes with Bovine serum Albumin (BSA) have been characterized by Emission spectra analysis. UV-Visible and fluorescence spectroscopic techniques have also been utilized to examine the interaction between ligand and its complexes L1, L2, & L3 with BSA. Chemical parameters and molecular structure of Ru (II) complexes L1H, L2H, & L3H have been determined by DFT coupled with B3LYP/6-311G** functional in both the gaseous and aqueous phases.

Crystal structure of cyclo-tris(μ-3,4,5,6-tetrafluoro-o-phenylene-κ2C1:C2trimercury–tetracyanoethylene (1/1

Directory of Open Access Journals (Sweden)

Raúl Castañeda

2015-11-01

Full Text Available The title compound, [Hg3(C6F43]·C6N4, contains one molecule of tetracyanoethylene B per one molecule of mercury macrocycle A, i.e., A•B, and crystallizes in the monoclinic space group C2/c. Macrocycle A and molecule B both occupy special positions on a twofold rotation axis and the inversion centre, respectively. The supramolecular unit [A•B] is built by the simultaneous coordination of one of the nitrile N atoms of B to the three mercury atoms of the macrocycle A. The Hg...N distances range from 2.990 (4 to 3.030 (4 Å and are very close to those observed in the related adducts of the macrocycle A with other nitrile derivatives. The molecule of B is almost perpendicular to the mean plane of the macrocycle A at the dihedral angle of 88.20 (5°. The donor–acceptor Hg...N interactions do not affect the C[triple-bond]N bond lengths [1.136 (6 and 1.140 (6 Å]. The trans nitrile group of B coordinates to another macrocycle A, forming an infinite mixed-stack [A•B]∞ architecture toward [101]. The remaining N atoms of two nitrile groups of B are not engaged in any donor–acceptor interactions. In the crystal, the mixed stacks are held together by intermolecular C—F...C[triple-bond]N secondary interactions [2.846 (5–2.925 (5 Å].

Synthesis of several tetraaza macrocyclic amine ligands and the biodistribution of their Tc-complexes

International Nuclear Information System (INIS)

Ketring, A.R.

1982-01-01

Several macrocyclic tetraaza ligands were synthesized and their /sup 99m/Tc-complexes prepared. The biological distribution of these complexes was examined to determine their possible utility as radiodiagnostic agents. The simplest of the macrocyclic tetraaza ligands studied, cyclam, forms a very stable cationic complex with Tc when pertechnetate is reduced with stannous ion in an aqueous solution of the ligand. When injected intravenously into mice Tc-cyclam was excreted predominantly by the urinary system. Derivatives of cyclam which were synthesized contained aromatic or aliphatic substituents and formed more lipophilic complexes with Tc. The complexes were formed in high yield as determined by paper chromatography, thin layer chromatography, electrophoresis and/or high performance liquid chromatography. Relative lipophilicities were determined for the complexes by octanol-to-water extractions. Animal studies using mice indicated there was an inverse relationship between the octanol-to-water extraction ratio and urinary excretion. Two of the complexes having relatively high octanol-to-water extraction ratios were significantly excreted by the hepatobiliary system with localization in the gall bladder. The complex having the highest octanol-to-water ratio was not excreted significantly by the hepatobiliary system, but cleared very slowly from the blood and localized in the liver, lungs, spleen and to some extent the heart. Derivatization of cyclam can be performed without greatly reducing its ability to complex Tc but greatly influencing the biological distribution of its Tc complex. This indicates that there is a potential for preparing radiodiagnostic agents using macrocyclic tetraaza ligands

Metacridamides A and B, bioactive macrocycles from conidia of the entomopathogenic fungus Metarhizium acridum

Science.gov (United States)

Metarhizium acridum, an entomopathogenic fungus, has been commercialized and used successfully for biocontrol of grasshopper pests in Africa and Australia. Its conidia produce two novel 17-membered macrocycles, metacridamides A (1) and B (2), which consist of a Phe unit condensed with a nonaketide....

On solvent extraction of metals by macrocyclic polyethers

International Nuclear Information System (INIS)

Ionov, V.P.

1984-01-01

The Ksub(γ) parameter characterizing effective ion charges in ionic associates of metal salts is suggested; these charges parallel with other factors determine the metals extraction by macrocyclic polyethers (crown-ethers). The dependence of metal extraction constant on the Ksub(γ) parameter is discussed. It is shown that the less effective cation charge of alkali metal ionic associates, the more probable its entering the crown-ether cavity. The synergetic crown-ethers extraction is bound as well with Ksub(γ) of metal salts. The differences in the cation extraction constants having the same ionic radius are explained with account of different values of Ksub(γ) parameters of these salts

Macrocyclic bis-thioureas catalyze stereospecific glycosylation reactions.

Science.gov (United States)

Park, Yongho; Harper, Kaid C; Kuhl, Nadine; Kwan, Eugene E; Liu, Richard Y; Jacobsen, Eric N

2017-01-13

Carbohydrates are involved in nearly all aspects of biochemistry, but their complex chemical structures present long-standing practical challenges to their synthesis. In particular, stereochemical outcomes in glycosylation reactions are highly dependent on the steric and electronic properties of coupling partners; thus, carbohydrate synthesis is not easily predictable. Here we report the discovery of a macrocyclic bis-thiourea derivative that catalyzes stereospecific invertive substitution pathways of glycosyl chlorides. The utility of the catalyst is demonstrated in the synthesis of trans-1,2-, cis-1,2-, and 2-deoxy-β-glycosides. Mechanistic studies are consistent with a cooperative mechanism in which an electrophile and a nucleophile are simultaneously activated to effect a stereospecific substitution reaction. Copyright © 2017, American Association for the Advancement of Science.

STABILIZATION OF UNUSUAL SUBSTRATE COORDINATION MODES IN DINUCLEAR MACROCYCLIC COMPLEXES

Directory of Open Access Journals (Sweden)

Vasile Lozan

2010-06-01

Full Text Available The steric protection offered by the macrobinucleating hexaazaditiophenolate ligand (L allows for the preparation of the first stable dinuclear nickel(II borohydride bridged complex, which reacts rapidly with elemental sulphur producing a tetranuclear nickel(II complex [{(LNi2}2(μ-S6]2+ bearing a helical μ4-hexa- sulfide ligand. The [(LCoII 2]2+ fragment have been able to trap a monomethyl orthomolybdate in the binding pocket. Unusual coordination modes of substrate in dinuclear macrocyclic compounds was demonstrated.

The impact of stack geometry and mean pressure on cold end temperature of stack in thermoacoustic refrigeration systems

Science.gov (United States)

Wantha, Channarong

2018-02-01

This paper reports on the experimental and simulation studies of the influence of stack geometries and different mean pressures on the cold end temperature of the stack in the thermoacoustic refrigeration system. The stack geometry was tested, including spiral stack, circular pore stack and pin array stack. The results of this study show that the mean pressure of the gas in the system has a significant impact on the cold end temperature of the stack. The mean pressure of the gas in the system corresponds to thermal penetration depth, which results in a better cold end temperature of the stack. The results also show that the cold end temperature of the pin array stack decreases more than that of the spiral stack and circular pore stack geometry by approximately 63% and 70%, respectively. In addition, the thermal area and viscous area of the stack are analyzed to explain the results of such temperatures of thermoacoustic stacks.

OpenStack essentials

CERN Document Server

Radez, Dan

2015-01-01

If you need to get started with OpenStack or want to learn more, then this book is your perfect companion. If you're comfortable with the Linux command line, you'll gain confidence in using OpenStack.

Synthesis and characterization of Ni(II, Cu(II and Co(III complexes with polyamine-containing macrocycles bearing an aminoethyl pendant arm

Directory of Open Access Journals (Sweden)

K. S. SIDDIQI

2004-09-01

Full Text Available Reaction of [M(ppn2]X2 (where M = Cu(II, Ni(II, Co(II and ppn = 1,3-diaminopropane with formaldehyde and ethylenediamine in methanol results in the ready formation of a 16-membered macrocyclic complex. The complexes were characterized by elemental anlysis, IR, EPR, electronic spectral data, magnetic moments and conductance measurements. The Cu(II, Ni(II and Co(III complexes are coordinated axially with both pendant groups of the hexadentate macrocycle. These pendant donors are attached to the macrocycle by a carbon chain. The electrical conductivities of the Cu(II and Ni(II chelates indicated them to be 1:2 electrolytes whilst those of Co(III is a 1:3 electrolyte in DMSO. The EPR spectrum of the copper complex exhibited G at 3.66, which indicates a considerable exchange interaction in the complex. Spectroscopic evidence suggests that in all of the complexes the metal ion is in an octahedral environment.

Development of HT-PEMFC components and stack for CHP unit

Energy Technology Data Exchange (ETDEWEB)

Jensen, Jens Oluf; Li, Q. (Technical Univ. of Denmark, Dept. of Chemistry, Kgs. Lyngby (Denmark)); Terkelsen, C.; Rudbech, H.C.; Steenberg, T. (Danish Power System Aps, Charlottenlund (Denmark)); Thibault de Rycke (IRD Fuel Cell A/S, Svendborg (Denmark))

2009-10-15

The aim of the project has been to further develop components for an all Danish high temperature PEM fuel cells stack for application in combined heat and power units (CHP units). The final product aimed at was a 1.5-2 kW stack for operation at 150-200 deg. C. The project follows the previous PSO project 4760, 'High Temperature PEM Fuel Cell'. The project has addressed the HT-PEM fuel cells form a components point of view and the materials here for. The main areas were polymer and membrane development, electrode and MEA development (MEA = membrane electrode assembly, i.e. the cells.) and stack development. The membrane development begins with the polymer. The polymerization technique was improved significantly in two ways. Better understanding of the process and the critical issues has led to more reproducible results with repeated high molecular weights. The molecular weight is decisive for the membrane strength and durability. The process was also scaled up to 100-200 g polymer pr. batch in a new polymerization facility build during the project. It is dimensioned for larger batches too, but this was not verified during the project. The polymer cannot be purchased in the right quality for fuel cell membranes and it is important that it manufacture is not a limiting factor at the present state. Experiments with other membrane casting techniques were also made. The traditional PBI doped with phosphoric acid is still the state of art membrane for the HT-PEM fuel cells, but progress was also made with modified membranes. Different variants of PBI were synthesized and tested. Electrodes have been manufactured by a spray technique in contrast to the previously applied tape casting. The hand held spray gun previously led to an improvement of the electrodes, but the reproducibility was limited. Subsequently the construction of a semi automated spray machine was started and results like of the best hand sprayed electrodes were obtained. A viable way of MEA rim

Organic carbonates as solvents in macrocyclic Mn(III) salen catalyzed asymmetric epoxidation of non-functionalized olefins

Czech Academy of Sciences Publication Activity Database

Maity, N. Ch.; Rao, G. V. S.; Prathap, Kaniraj Jeya; Abdi, S. H. R.; Kureshy, R. I.; Khan, N. H.; Bajaj, H. C.

2013-01-01

Roč. 366, January (2013), s. 380-389 ISSN 1381-1169 Institutional support: RVO:61388963 Keywords : asymmetric epoxidation * organic carbonate * macrocyclic Mn(III) salen complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.679, year: 2013

Electron and Phonon Transport in Molecular Junctions

DEFF Research Database (Denmark)

Li, Qian

Molecular electronics provide the possibility to investigate electron and phonon transport at the smallest imaginable scale, where quantum effects can be investigated and exploited directly in the design. In this thesis, we study both electron transport and phonon transport in molecular junctions....... The system we are interested in here are π-stacked molecules connected with two semi-infinite leads. π-stacked aromatic rings, connected via π-π electronic coupling, provides a rather soft mechanical bridge while maintaining high electronic conductivity. We investigate electron transport...... transmission at the Fermi energy. We propose and analyze a way of using π   stacking to design molecular junctions to control heat transport. We develop a simple model system to identify optimal parameter regimes and then use density functional theory (DFT) to extract model parameters for a number of specific...

Modeling fuel cell stack systems

Energy Technology Data Exchange (ETDEWEB)

Lee, J H [Los Alamos National Lab., Los Alamos, NM (United States); Lalk, T R [Dept. of Mech. Eng., Texas A and M Univ., College Station, TX (United States)

1998-06-15

A technique for modeling fuel cell stacks is presented along with the results from an investigation designed to test the validity of the technique. The technique was specifically designed so that models developed using it can be used to determine the fundamental thermal-physical behavior of a fuel cell stack for any operating and design configuration. Such models would be useful tools for investigating fuel cell power system parameters. The modeling technique can be applied to any type of fuel cell stack for which performance data is available for a laboratory scale single cell. Use of the technique is demonstrated by generating sample results for a model of a Proton Exchange Membrane Fuel Cell (PEMFC) stack consisting of 125 cells each with an active area of 150 cm{sup 2}. A PEMFC stack was also used in the verification investigation. This stack consisted of four cells, each with an active area of 50 cm{sup 2}. Results from the verification investigation indicate that models developed using the technique are capable of accurately predicting fuel cell stack performance. (orig.)

Spectroscopic and electrochemical investigation with coordination stabilities: Mononuclear manganese(II) complexes derived from different constituents macrocyclic ligands

Science.gov (United States)

Kumar, Rajiv; Chnadra, S.; Mishra, Parashuram

2007-12-01

Since the manganese(II) complexes are known as having a high degree of stability, some of them may be able to play a very important role in biosystems. We prepared manganese(II) complexes with different chromospheres containing macrocyclic ligands bearing N, S and O like functional donor atoms in order to obtain different models of compounds. So these new manganese(II) complexes were derived from macrocyclic ligands by chelating them with metal ions. Thus, two macrocyclic ligands, L 1: 2,4-diphenyl-1,5-diaza-8,12-dioxo-6,7:13,14-dibenzocyclo tetradeca-1,4-diene[N 2O 2]ane; L 2: 2,4,9,11-tetraphenyl-6,13-dimethyl-1,5,8,12-traazacyclotertr-adeca-1,4,8,11-tetraene[N 4]ane; and two more different form first one viz.—L 3: 1,7-diaza-4-monothia-10,14-dioxo-8,9:15,16-cyclohexadecane[N 2O 2S]ane and L 4: 4,13-diaoxa-1,7,10,16-hexazacyclooctadecane[N 4O 2]ane were prepared and their capacity to retain the manganese(II) ion in solid as well as aqueous solution was determined from various physiochemical techniques viz: characterized by elemental analyses, molar conductance measurements, magnetic susceptibility measurements, mass, IR, electronic, ESR spectral studies and cyclic voltammetric measurements.

Natural and Synthetic Macrocyclic Inhibitors of the Histone Deacetylase Enzymes

DEFF Research Database (Denmark)

Maolanon, Alex; Kristensen, Helle; Leman, Luke

2017-01-01

Inhibition of histone deacetylase (HDAC) enzymes has emerged as a target for development of cancer chemotherapy. Four compounds have gained approval for clinical use by the Food and Drug Administration (FDA) in the US, and several are currently in clinical trials. However, none of these compounds...... HDAC enzymes may hold an advantage over traditional hydroxamic acid-containing inhibitors, which rely on chelation to the conserved active site zinc ion. Here, we review the literature on macrocyclic HDAC inhibitors obtained from natural sources and structure-activity relationship studies inspired...

A method for the preparation of lipophilic macrocyclic technetium-99m complexes

International Nuclear Information System (INIS)

Troutner, D.E.; Volkert, W.A.

1991-01-01

A procedure for the preparation of technetium complexes applicable as diagnostic radiopharmaceuticals is suggested and documented with 27 examples. Technetium-99m is reacted with a suitable complexant selected from the class of alkylenamine oximes containing 2 or 3 carbon atoms in the alkylene group. The lipophilic macrocyclic complexes possess an amine, amide, carboxy, carboxy ester, hydroxy or alkoxy group or a suitable electron acceptor group. (M.D.). 7 tabs

Stability and kinetics of uranyl ion complexation by macrocycles in propylene carbonate

International Nuclear Information System (INIS)

Fux, P.

1984-06-01

A thermodynamic study of uranyl ion complexes formation with different macrocyclic ligands was realized in propylene carbonate as solvent using spectrophotometric and potentiometric techniques. Formation kinetics of two UO 2 complexes: a crown ether (18C6) and a coronand (22) was studied by spectrophotometry in propylene carbonate with addition of tetraethylammonium chlorate 0.1M at 25 0 C. Possible structures of complexes in solution are discussed [fr

Total synthesis of haterumalides NA and NC via a chromium-mediated macrocyclization.

Science.gov (United States)

Schomaker, Jennifer M; Borhan, Babak

2008-09-17

The syntheses of haterumalides NA and NC were accomplished via the macrocyclization of a chlorovinylidene chromium carbenoid onto a pendant aldehyde to generate the C8-C9 bond with the desired stereoisomer as the major product. Utilizing the latter chemistry enables access to both C9 hydroxylated (haterumalides NC and ND) and C9 deoxygenated forms (haterumalides NA, NB, and NE; via deoxygenation of the C9-hydroxyl).

The Synthesis, Structures and Chemical Properties of Macrocyclic Ligands Covalently Bonded into Layered Arrays

International Nuclear Information System (INIS)

Clearfield, Abraham

2003-01-01

OAK-B135 The immobilization of crown ethers tends to limit the leveling effect of solvents making the macrocycles more selective. In addition immobilization has the added advantage of relative ease of recovery of the otherwise soluble crown. We have affixed CH2PO3H2 groups to azacrown ethers. The resultant phosphorylated macrocycles may spontaneously aggregate into crystalline supramolecular linear arrays or contacted with cations produce layered or linear polymers. In the linear polymers the metal and phosphonic acids covalently bond into a central stem with the macrocyclic rings protruding from the stem as leaves on a twig. Two types of layered compounds were obtained with group 4 metals. Monoaza-crown ethers form a bilayer where the M4+ plus phosphonic acid groups build the layer and the rings fill the interlayer space. 1, 10-diazadiphosphonic acids cross-link the metal phosphonate layers forming a three-dimensional array of crown ethers. In order to improve diffusion into these 3-D arrays they are spaced by inclusion of phosphate or phosphate groups. Two series of azamacrocylic crown ethers were prepared containing rings with 20 to 32 atoms. These larger rings can complex two cations per ring. Methylene phosphonic acid groups have been bonded to the aza ring atoms to increase the complexing ability of these ligands. Our approach is to carry out acid-base titrations in the absence and presence of cations to determine the pKa values of the protons, both those bonded to aza groups and those associated with the phosphonic acid groups. From the differences in the titration curves obtained with and without the cations present we obtain the stoichiometry of complex formation and the complex stability constants. Some of the applications we are targeting include phase transfer catalysis, separation of cations and the separation of radioisotopes for diagnostic and cancer therapeutic purposes

Complexes of macrocyclic dibenzo-18-crown-6 polyether with nitrates of some rare earths

International Nuclear Information System (INIS)

Gren', A.I.; Zakhariya, N.F.; Vityuk, N.V.; Kalishevich, V.S.

1984-01-01

The purpose of the investigation is to obtain and study the structure of complexes of macrocyclic polyether dibenzo-18-crown-6(D-18-C-6) with REE nitrates (Ln, Pr, Nd, Er). Synthesis has been realized by mixing the solutions 2 mol Ln(NO 3 ) 3 and 2 mmol D-18-C-6 into 30-50 ml acetonitrile and boiling during 40-60 minutes. Study on the prepared compounds by means of UV- and IR-spectroscopy proved formation of D-18-C-6 complexes with lanthanide nitrates-Ln(NO 3 ) 3 D-18-C-6. Based on studying IR-spectra a conclusion is made on deformation of D-18-C-6 structure under complexing. Distortion of the ring structure of macrocyclic polyether manifests itself in increase of CH 2 -O-CH 2 bond lengths with simultaneous reduction of four other types of bonds C 6 H 5 -O-CH 2 . Synthesized complexes are stated to have different solubility in acetonitrile which increases in the La 3 ) 3 xD-18-C-6 is noted

Binding of carbon dioxide to metal macrocycles: Toward a mechanistic understanding of electrochemical and photochemical carbon dioxide reduction

Energy Technology Data Exchange (ETDEWEB)

Fujita, E.

1993-01-01

Efforts were made to find effective catalysts for photochemical and electrochemical reduction of CO[sub 2]. We are studying the factors controlling excited-state lifetimes, electron-transfer rates to mediators/catalysts, properties of reduced mediators, binding of small molecules to reduced mediators, and reactivity of the mediators to yield the desired products. This document describes some of the results of binding on CO[sub 2] to metal macrocycles. The electrocatalytic activity of cobalt macrocycle complexes in reduction of CO[sub 2] in CO[sub 2]-saturated water at the Hg electrode is being studied. We are ready to study the mechanism and kinetics of the photochemical CO[sub 2] reduction in order to design more efficient photo-energy conversion systems. 19 refs.

Binding of carbon dioxide to metal macrocycles: Toward a mechanistic understanding of electrochemical and photochemical carbon dioxide reduction

Energy Technology Data Exchange (ETDEWEB)

Fujita, E.

1993-07-01

Efforts were made to find effective catalysts for photochemical and electrochemical reduction of CO{sub 2}. We are studying the factors controlling excited-state lifetimes, electron-transfer rates to mediators/catalysts, properties of reduced mediators, binding of small molecules to reduced mediators, and reactivity of the mediators to yield the desired products. This document describes some of the results of binding on CO{sub 2} to metal macrocycles. The electrocatalytic activity of cobalt macrocycle complexes in reduction of CO{sub 2} in CO{sub 2}-saturated water at the Hg electrode is being studied. We are ready to study the mechanism and kinetics of the photochemical CO{sub 2} reduction in order to design more efficient photo-energy conversion systems. 19 refs.

Environmental assessment of phosphogypsum stacks

International Nuclear Information System (INIS)

Odat, M.; Al-Attar, L.; Raja, G.; Abdul Ghany, B.

2008-03-01

Phosphogypsum is one of the most important by-products of phosphate fertilizer industry. It is kept in large stacks to the west of Homs city. Storing Phosphogypsum as open stacks exposed to various environmental effects, wind and rain, may cause pollution of the surrounding ecosystem (soil, plant, water and air). This study was carried out in order to assess the environmental impact of Phosphogypsum stacks on the surrounding ecosystem. The obtained results show that Phosphogypsum stacks did not increase the concentration of radionuclides, i.e. Radon-222 and Radium-226, the external exposed dose of gamma rays, as well as the concentration of heavy metals in the components of the ecosystem, soil, plant, water and air, as their concentrations did not exceed the permissible limits. However, the concentration of fluorine in the upper layer of soil, located to the east of the Phosphogypsum stacks, increased sufficiently, especially in the dry period of the year. Also, the concentration of fluoride in plants growing up near-by the Phosphogypsum stacks was too high, exceeded the permissible levels. This was reflected in poising plants and animals, feeding on the plants. Consequently, increasing the concentration of fluoride in soil and plants is the main impact of Phosphogypsum stacks on the surrounding ecosystem. Minimising this effect could be achieved by establishing a 50 meter wide protection zone surrounding the Phosphogypsum stacks, which has to be planted with non palatable trees, such as pine and cypress, forming wind barriers. Increasing the concentrations of heavy metals and fluoride in infiltrated water around the stacks was high; hence cautions must be taken to prevent its usage in any application or disposal in adjacent rivers and leaks.(author)

Environmental assessment of phosphogypsum stacks

International Nuclear Information System (INIS)

Odat, M.; Al-Attar, L.; Raja, G.; Abdul Ghany, B.

2009-01-01

Phosphogypsum is one of the most important by-products of phosphate fertilizer industry. It is kept in large stacks to the west of Homs city. Storing Phosphogypsum as open stacks exposed to various environmental effects, wind and rain, may cause pollution of the surrounding ecosystem (soil, plant, water and air). This study was carried out in order to assess the environmental impact of Phosphogypsum stacks on the surrounding ecosystem. The obtained results show that Phosphogypsum stacks did not increase the concentration of radionuclides, i.e. Radon-222 and Radium-226, the external exposed dose of gamma rays, as well as the concentration of heavy metals in the components of the ecosystem, soil, plant, water and air, as their concentrations did not exceed the permissible limits. However, the concentration of fluorine in the upper layer of soil, located to the east of the Phosphogypsum stacks, increased sufficiently, especially in the dry period of the year. Also, the concentration of fluoride in plants growing up near-by the Phosphogypsum stacks was too high, exceeded the permissible levels. This was reflected in poising plants and animals, feeding on the plants. Consequently, increasing the concentration of fluoride in soil and plants is the main impact of Phosphogypsum stacks on the surrounding ecosystem. Minimising this effect could be achieved by establishing a 50 meter wide protection zone surrounding the Phosphogypsum stacks, which has to be planted with non palatable trees, such as pine and cypress, forming wind barriers. Increasing the concentrations of heavy metals and fluoride in infiltrated water around the stacks was high; hence cautions must be taken to prevent its usage in any application or disposal in adjacent rivers and leaks.(author)

Mastering OpenStack

CERN Document Server

Khedher, Omar

2015-01-01

This book is intended for system administrators, cloud engineers, and system architects who want to deploy a cloud based on OpenStack in a mid- to large-sized IT infrastructure. If you have a fundamental understanding of cloud computing and OpenStack and want to expand your knowledge, then this book is an excellent checkpoint to move forward.

Solid Oxide Fuel Cell Stack Diagnostics

DEFF Research Database (Denmark)

Mosbæk, Rasmus Rode; Barfod, Rasmus Gottrup

As SOFC technology is moving closer to a commercial break through, methods to measure the “state-of-health” of operating stacks are becoming of increasing interest. This requires application of advanced methods for detailed electrical and electrochemical characterization during operation....... An operating stack is subject to compositional gradients in the gaseous reactant streams, and temperature gradients across each cell and across the stack, which complicates detailed analysis. Several experimental stacks from Topsoe Fuel Cell A/S were characterized using Electrochemical Impedance Spectroscopy...... in the hydrogen fuel gas supplied to the stack. EIS was used to examine the long-term behavior and monitor the evolution of the impedance of each of the repeating units and the whole stack. The observed impedance was analyzed in detail for one of the repeating units and the whole stack and the losses reported...

ooi: OpenStack OCCI interface

Directory of Open Access Journals (Sweden)

Álvaro López García

2016-01-01

Full Text Available In this document we present an implementation of the Open Grid Forum’s Open Cloud Computing Interface (OCCI for OpenStack, namely ooi (Openstack occi interface, 2015  [1]. OCCI is an open standard for management tasks over cloud resources, focused on interoperability, portability and integration. ooi aims to implement this open interface for the OpenStack cloud middleware, promoting interoperability with other OCCI-enabled cloud management frameworks and infrastructures. ooi focuses on being non-invasive with a vanilla OpenStack installation, not tied to a particular OpenStack release version.

ooi: OpenStack OCCI interface

Science.gov (United States)

López García, Álvaro; Fernández del Castillo, Enol; Orviz Fernández, Pablo

In this document we present an implementation of the Open Grid Forum's Open Cloud Computing Interface (OCCI) for OpenStack, namely ooi (Openstack occi interface, 2015) [1]. OCCI is an open standard for management tasks over cloud resources, focused on interoperability, portability and integration. ooi aims to implement this open interface for the OpenStack cloud middleware, promoting interoperability with other OCCI-enabled cloud management frameworks and infrastructures. ooi focuses on being non-invasive with a vanilla OpenStack installation, not tied to a particular OpenStack release version.

Macrocyclic chelator-coupled gastrin-based radiopharmaceuticals for targeting of gastrin receptor-expressing tumours

Energy Technology Data Exchange (ETDEWEB)

Good, Stephan; Wang, Xuejuan; Maecke, Helmut R. [University Hospital Basel, Division of Radiological Chemistry, Basel (Switzerland); Walter, Martin A.; Mueller-Brand, Jan [University Hospital, Institute of Nuclear Medicine, Basel (Switzerland); Waser, Beatrice; Reubi, Jean-Claude [University of Berne, Department of Pathology, Bern (Switzerland); Behe, Martin P. [Philipps-University of Marburg, Department of Nuclear Medicine, Marburg (Germany)

2008-10-15

Diethylenetriamine-pentaacetic acid (DTPA)-coupled minigastrins are unsuitable for therapeutic application with the available {beta}-emitting radiometals due to low complex stability. Low tumour-to-kidney ratio of the known radiopharmaceuticals is further limiting their potency. We used macrocyclic chelators for coupling to increase complex stability, modified the peptide sequence to enhance radiolytic stability and studied tumour-to-kidney ratio and metabolic stability using {sup 111}In-labelled derivatives. Gastrin derivatives with decreasing numbers of glutamic acids were synthesised using {sup 111}In as surrogate for therapeutic radiometals for in vitro and in vivo studies. Gastrin receptor affinities of the {sup nat}In-metallated compounds were determined by receptor autoradiography using {sup 125}I-CCK as radioligand. Internalisation was evaluated in AR4-2J cells. Enzymatic stability was determined by incubating the {sup 111}In-labelled peptides in human serum. Biodistribution was performed in AR4-2J-bearing Lewis rats. IC{sub 50} values of the {sup nat}In-metallated gastrin derivatives vary between 1.2 and 4.8 nmol/L for all methionine-containing derivatives. Replacement of methionine by norleucine, isoleucine, methionine-sulfoxide and methionine-sulfone resulted in significant decrease of receptor affinity (IC{sub 50} between 9.9 and 1,195 nmol/L). All cholecystokinin receptor affinities were >100 nmol/L. All {sup 111}In-labelled radiopeptides showed receptor-specific internalisation. Serum mean-life times varied between 2.0 and 72.6 h, positively correlating with the number of Glu residues. All {sup 111}In-labelled macrocyclic chelator conjugates showed higher tumour-to-kidney ratios after 24 h (0.37-0.99) compared to {sup 111}In-DTPA-minigastrin 0(0.05). Tumour wash out between 4 and 24 h was low. Imaging studies confirmed receptor-specific blocking of the tumour uptake. Reducing the number of glutamates increased tumour-to-kidney ratio but resulted in

Macrocyclic chelator-coupled gastrin-based radiopharmaceuticals for targeting of gastrin receptor-expressing tumours

International Nuclear Information System (INIS)

Good, Stephan; Wang, Xuejuan; Maecke, Helmut R.; Walter, Martin A.; Mueller-Brand, Jan; Waser, Beatrice; Reubi, Jean-Claude; Behe, Martin P.

2008-01-01

Diethylenetriamine-pentaacetic acid (DTPA)-coupled minigastrins are unsuitable for therapeutic application with the available β-emitting radiometals due to low complex stability. Low tumour-to-kidney ratio of the known radiopharmaceuticals is further limiting their potency. We used macrocyclic chelators for coupling to increase complex stability, modified the peptide sequence to enhance radiolytic stability and studied tumour-to-kidney ratio and metabolic stability using 111 In-labelled derivatives. Gastrin derivatives with decreasing numbers of glutamic acids were synthesised using 111 In as surrogate for therapeutic radiometals for in vitro and in vivo studies. Gastrin receptor affinities of the nat In-metallated compounds were determined by receptor autoradiography using 125 I-CCK as radioligand. Internalisation was evaluated in AR4-2J cells. Enzymatic stability was determined by incubating the 111 In-labelled peptides in human serum. Biodistribution was performed in AR4-2J-bearing Lewis rats. IC 50 values of the nat In-metallated gastrin derivatives vary between 1.2 and 4.8 nmol/L for all methionine-containing derivatives. Replacement of methionine by norleucine, isoleucine, methionine-sulfoxide and methionine-sulfone resulted in significant decrease of receptor affinity (IC 50 between 9.9 and 1,195 nmol/L). All cholecystokinin receptor affinities were >100 nmol/L. All 111 In-labelled radiopeptides showed receptor-specific internalisation. Serum mean-life times varied between 2.0 and 72.6 h, positively correlating with the number of Glu residues. All 111 In-labelled macrocyclic chelator conjugates showed higher tumour-to-kidney ratios after 24 h (0.37-0.99) compared to 111 In-DTPA-minigastrin 0(0.05). Tumour wash out between 4 and 24 h was low. Imaging studies confirmed receptor-specific blocking of the tumour uptake. Reducing the number of glutamates increased tumour-to-kidney ratio but resulted in lower metabolic stability. The properties of the macrocyclic

Stack gas treatment

Science.gov (United States)

Reeves, Adam A.

1977-04-12

Hot stack gases transfer contained heat to a gravity flow of pebbles treated with a catalyst, cooled stacked gases and a sulfuric acid mist is withdrawn from the unit, and heat picked up by the pebbles is transferred to air for combustion or other process. The sulfuric acid (or sulfur, depending on the catalyst) is withdrawn in a recovery unit.

A Time-predictable Stack Cache

DEFF Research Database (Denmark)

Abbaspour, Sahar; Brandner, Florian; Schoeberl, Martin

2013-01-01

Real-time systems need time-predictable architectures to support static worst-case execution time (WCET) analysis. One architectural feature, the data cache, is hard to analyze when different data areas (e.g., heap allocated and stack allocated data) share the same cache. This sharing leads to le...... of a cache for stack allocated data. Our port of the LLVM C++ compiler supports the management of the stack cache. The combination of stack cache instructions and the hardware implementation of the stack cache is a further step towards timepredictable architectures.......Real-time systems need time-predictable architectures to support static worst-case execution time (WCET) analysis. One architectural feature, the data cache, is hard to analyze when different data areas (e.g., heap allocated and stack allocated data) share the same cache. This sharing leads to less...... precise results of the cache analysis part of the WCET analysis. Splitting the data cache for different data areas enables composable data cache analysis. The WCET analysis tool can analyze the accesses to these different data areas independently. In this paper we present the design and implementation...

Energy level alignment in Au/pentacene/PTCDA trilayer stacks

OpenAIRE

Sehati, P.; Braun, S.; Fahlman, M.

2013-01-01

Ultraviolet photoelectron spectroscopy is used to investigate the energy level alignment and molecular orientation at the interfaces in Au/pentacene/PTCDA trilayer stacks. We deduced a standing orientation for pentacene grown on Au while we conclude a flat lying geometry for PTCDA grown onto pentacene. We propose that the rough surface of polycrystalline Au induces the standing geometry in pentacene. It is further shown that in situ deposition of PTCDA on pentacene can influence the orientati...

Mono- and multilayers of molecular spoked carbazole wheels on graphite.

Science.gov (United States)

Jester, Stefan-S; Aggarwal, A Vikas; Kalle, Daniel; Höger, Sigurd

2014-01-01

Self-assembled monolayers of a molecular spoked wheel (a shape-persistent macrocycle with an intraannular spoke/hub system) and its synthetic precursor are investigated by scanning tunneling microscopy (STM) at the liquid/solid interface of 1-octanoic acid and highly oriented pyrolytic graphite. The submolecularly resolved STM images reveal that the molecules indeed behave as more or less rigid objects of certain sizes and shapes - depending on their chemical structures. In addition, the images provide insight into the multilayer growth of the molecular spoked wheels (MSWs), where the first adlayer acts as a template for the commensurate adsorption of molecules in the second layer.

Mono- and multilayers of molecular spoked carbazole wheels on graphite

Directory of Open Access Journals (Sweden)

Stefan-S. Jester

2014-11-01

Full Text Available Self-assembled monolayers of a molecular spoked wheel (a shape-persistent macrocycle with an intraannular spoke/hub system and its synthetic precursor are investigated by scanning tunneling microscopy (STM at the liquid/solid interface of 1-octanoic acid and highly oriented pyrolytic graphite. The submolecularly resolved STM images reveal that the molecules indeed behave as more or less rigid objects of certain sizes and shapes – depending on their chemical structures. In addition, the images provide insight into the multilayer growth of the molecular spoked wheels (MSWs, where the first adlayer acts as a template for the commensurate adsorption of molecules in the second layer.

Recognition of thymine in DNA bulges by a Zn(II) macrocyclic complex.

Science.gov (United States)

del Mundo, Imee Marie A; Fountain, Matthew A; Morrow, Janet R

2011-08-14

A Zn(II) macrocyclic complex with appended quinoline is a bifunctional recognition agent that uses both the Zn(II) center and the pendent aromatic group to bind to thymine in bulges with good selectivity over DNA containing G, C or A bulges. Spectroscopic studies show that the stem containing the bulge stays largely intact in a DNA hairpin with the Zn(II) complex bound to the thymine bulge. This journal is © The Royal Society of Chemistry 2011

Lightweight Stacks of Direct Methanol Fuel Cells

Science.gov (United States)

Narayanan, Sekharipuram; Valdez, Thomas

2004-01-01

An improved design concept for direct methanol fuel cells makes it possible to construct fuel-cell stacks that can weigh as little as one-third as much as do conventional bipolar fuel-cell stacks of equal power. The structural-support components of the improved cells and stacks can be made of relatively inexpensive plastics. Moreover, in comparison with conventional bipolar fuel-cell stacks, the improved fuel-cell stacks can be assembled, disassembled, and diagnosed for malfunctions more easily. These improvements are expected to bring portable direct methanol fuel cells and stacks closer to commercialization. In a conventional bipolar fuel-cell stack, the cells are interspersed with bipolar plates (also called biplates), which are structural components that serve to interconnect the cells and distribute the reactants (methanol and air). The cells and biplates are sandwiched between metal end plates. Usually, the stack is held together under pressure by tie rods that clamp the end plates. The bipolar stack configuration offers the advantage of very low internal electrical resistance. However, when the power output of a stack is only a few watts, the very low internal resistance of a bipolar stack is not absolutely necessary for keeping the internal power loss acceptably low.

Electron transfer reactions of macrocyclic compounds of cobalt

Energy Technology Data Exchange (ETDEWEB)

Heckman, R.A.

1978-08-01

The kinetics and mechanisms of reduction of H/sub 2/O/sub 2/, Br/sub 2/, and I/sub 2/ by various macrocyclic tetraaza complexes of cobalt(II), including Vitamin B/sub 12r/, were studied. The synthetic macrocycles studied were all 14-membered rings which varied in the degree of unsaturation,substitution of methyl groups on the periphery of the ring, and substitution within the ring itself. Scavenging experiments demonstrated that the reductions of H/sub 2/O/sub 2/ produce free hydroxyl radicals only in the case of Co((14)ane)/sup 2 +/ but with none of the others. In the latter instances apparently H/sub 2/O/sub 2/ simultaneously oxidizes the metal center and the ligand. The reductions of Br/sub 2/ and I/sub 2/ produce an aquohalocobalt(III) product for all reductants (except B/sub 12r/ + Br/sub 2/, which was complicated by bromination of the corrin ring). The mechanism of halogen reduction was found to involve rate-limiting inner-sphere electron transfer from cobalt to halogen to produce a dihalide anion coordinated to the cobalt center. This intermediate subsequently decomposes in rapid reactions to halocobalt(III) and halogen atom species or reacts with another cobalt(II) center to give two molecules of halocobalt(III). The reductions of halomethylcobaloximes and related compounds and diamminecobaloxime by Cr/sup 2 +/ were also studied. The reaction was found to be biphasic in all cases with the reaction products being halomethane (for the halomethylcobaloximes), Co/sup 2 +/ (in less than 100 percent yield), a Cr(III)-dimethylglyoxime species, a small amount of free dmgH/sub 2/, and a highly-charged species containing both cobalt and chromium. The first-stage reaction occurs with a stoichiometry of 1:1 producing an intermediate with an absorption maximum at 460 nm for all starting reagents. The results were interpreted in terms of inner-sphere coordination of the cobaloxime to the Cr(II) and electron transfer through the oxime N-O bond.

Synergistic extraction of some divalent metal cations into nitrobenzene by using strontium dicarbollylcobaltate and electroneutral macrocyclic lactam receptor

Czech Academy of Sciences Publication Activity Database

Makrlík, E.; Sedláková, Zdeňka; Vaňura, P.; Selucký, P.

2013-01-01

Roč. 295, č. 3 (2013), s. 2263-2266 ISSN 0236-5731 Institutional support: RVO:61389013 Keywords : divalent metal cations * macrocyclic lactam receptor * complexation Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.415, year: 2013

Kinetic Analysis for Macrocyclizations Involving Anionic Template at the Transition State

Directory of Open Access Journals (Sweden)

Vicente Martí-Centelles

2012-01-01

competitive oligomerization/polymerization processes yielding undesired oligomeric/polymeric byproducts. The effect of anions has also been included in the kinetic models, as they can act as catalytic templates in the transition state reducing and stabilizing the transition state. The corresponding differential equation systems for each kinetic model can be solved numerically. Through a comprehensive analysis of these results, it is possible to obtain a better understanding of the different parameters that are involved in the macrocyclization reaction mechanism and to develop strategies for the optimization of the desired processes.

Hydrolysis of Letrozole catalyzed by macrocyclic Rhodium (I) Schiff-base complexes.

Science.gov (United States)

Reddy, P Muralidhar; Shanker, K; Srinivas, V; Krishna, E Ravi; Rohini, R; Srikanth, G; Hu, Anren; Ravinder, V

2015-03-15

Ten mononuclear Rhodium (I) complexes were synthesized by macrocyclic ligands having N4 and N2O2 donor sites. Square planar geometry is assigned based on the analytical and spectral properties for all complexes. Rh(I) complexes were investigated as catalysts in hydrolysis of Nitrile group containing pharmaceutical drug Letrozole. A comparative study showed that all the complexes are efficient in the catalysis. The percent yields of all the catalytic reaction products viz. drug impurities were determined by spectrophotometric procedures and characterized by spectral studies. Copyright © 2014 Elsevier B.V. All rights reserved.

Evolution of stacking fault tetrahedral and work hardening effect in copper single crystals

Science.gov (United States)

Liu, Hai Tao; Zhu, Xiu Fu; Sun, Ya Zhou; Xie, Wen Kun

2017-11-01

Stacking fault tetrahedral (SFT), generated in machining of copper single crystal as one type of subsurface defects, has significant influence on the performance of workpiece. In this study, molecular dynamics (MD) simulation is used to investigate the evolution of stacking fault tetrahedral in nano-cutting of copper single crystal. The result shows that SFT is nucleated at the intersection of differently oriented stacking fault (SF) planes and SFT evolves from the preform only containing incomplete surfaces into a solid defect. The evolution of SFT contains several stress fluctuations until the complete formation. Nano-indentation simulation is then employed on the machined workpiece from nano-cutting, through which the interaction between SFT and later-formed dislocations in subsurface is studied. In the meanwhile, force-depth curves obtained from nano-indentation on pristine and machined workpieces are compared to analyze the mechanical properties. By simulation of nano-cutting and nano-indentation, it is verified that SFT is a reason of the work hardening effect.

Helping Students Design HyperCard Stacks.

Science.gov (United States)

Dunham, Ken

1995-01-01

Discusses how to teach students to design HyperCard stacks. Highlights include introducing HyperCard, developing storyboards, introducing design concepts and scripts, presenting stacks, evaluating storyboards, and continuing projects. A sidebar presents a HyperCard stack evaluation form. (AEF)

Copper(i)-induced amplification of a [2]catenane in a virtual dynamic library of macrocyclic alkenes

NARCIS (Netherlands)

Berrocal, J.A.; Nieuwenhuizen, M.M.L.; Mandolini, L.; Meijer, E.W.; Di Stefano, S.

2014-01-01

Olefin cross-metathesis of diluted dichloromethane solutions (=0.15 M) of the 28-membered macrocyclic alkene C1, featuring a 1,10-phenanthroline moiety in the backbone, as well as of catenand 1, composed of two identical interlocked C1 units, generates families of noninterlocked oligomers Ci. The

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.

Modular fuel-cell stack assembly

Science.gov (United States)

Patel, Pinakin

2010-07-13

A fuel cell assembly having a plurality of fuel cells arranged in a stack. An end plate assembly abuts the fuel cell at an end of said stack. The end plate assembly has an inlet area adapted to receive an exhaust gas from the stack, an outlet area and a passage connecting the inlet area and outlet area and adapted to carry the exhaust gas received at the inlet area from the inlet area to the outlet area. A further end plate assembly abuts the fuel cell at a further opposing end of the stack. The further end plate assembly has a further inlet area adapted to receive a further exhaust gas from the stack, a further outlet area and a further passage connecting the further inlet area and further outlet area and adapted to carry the further exhaust gas received at the further inlet area from the further inlet area to the further outlet area.

Parallel β-sheet vibrational couplings revealed by 2D IR spectroscopy of an isotopically labeled macrocycle: quantitative benchmark for the interpretation of amyloid and protein infrared spectra.

Science.gov (United States)

Woys, Ann Marie; Almeida, Aaron M; Wang, Lu; Chiu, Chi-Cheng; McGovern, Michael; de Pablo, Juan J; Skinner, James L; Gellman, Samuel H; Zanni, Martin T

2012-11-21

Infrared spectroscopy is playing an important role in the elucidation of amyloid fiber formation, but the coupling models that link spectra to structure are not well tested for parallel β-sheets. Using a synthetic macrocycle that enforces a two stranded parallel β-sheet conformation, we measured the lifetimes and frequency for six combinations of doubly (13)C═(18)O labeled amide I modes using 2D IR spectroscopy. The average vibrational lifetime of the isotope labeled residues was 550 fs. The frequencies of the labels ranged from 1585 to 1595 cm(-1), with the largest frequency shift occurring for in-register amino acids. The 2D IR spectra of the coupled isotope labels were calculated from molecular dynamics simulations of a series of macrocycle structures generated from replica exchange dynamics to fully sample the conformational distribution. The models used to simulate the spectra include through-space coupling, through-bond coupling, and local frequency shifts caused by environment electrostatics and hydrogen bonding. The calculated spectra predict the line widths and frequencies nearly quantitatively. Historically, the characteristic features of β-sheet infrared spectra have been attributed to through-space couplings such as transition dipole coupling. We find that frequency shifts of the local carbonyl groups due to nearest neighbor couplings and environmental factors are more important, while the through-space couplings dictate the spectral intensities. As a result, the characteristic absorption spectra empirically used for decades to assign parallel β-sheet secondary structure arises because of a redistribution of oscillator strength, but the through-space couplings do not themselves dramatically alter the frequency distribution of eigenstates much more than already exists in random coil structures. Moreover, solvent exposed residues have amide I bands with >20 cm(-1) line width. Narrower line widths indicate that the amide I backbone is solvent

Characterization and crystal structure of a 17-membered macrocyclic Schiff base compound MeO-sal-pn-bn

Czech Academy of Sciences Publication Activity Database

Khalaji, A.D.; Ghoran, S.H.; Rohlíček, Jan; Dušek, Michal

2015-01-01

Roč. 56, č. 2 (2015), s. 259-265 ISSN 0022-4766 Grant - others:AV ČR(CZ) Praemium Academiae Institutional support: RVO:68378271 Keywords : macrocyclic * Schiff base * spectroscopy * powder diffraction * orthorhombic Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

Stack filter classifiers

Energy Technology Data Exchange (ETDEWEB)

Porter, Reid B [Los Alamos National Laboratory; Hush, Don [Los Alamos National Laboratory

2009-01-01

Just as linear models generalize the sample mean and weighted average, weighted order statistic models generalize the sample median and weighted median. This analogy can be continued informally to generalized additive modeels in the case of the mean, and Stack Filters in the case of the median. Both of these model classes have been extensively studied for signal and image processing but it is surprising to find that for pattern classification, their treatment has been significantly one sided. Generalized additive models are now a major tool in pattern classification and many different learning algorithms have been developed to fit model parameters to finite data. However Stack Filters remain largely confined to signal and image processing and learning algorithms for classification are yet to be seen. This paper is a step towards Stack Filter Classifiers and it shows that the approach is interesting from both a theoretical and a practical perspective.

Structure of fault stackings of molecular layers X-M-X in CdI2 polytypic crystals

International Nuclear Information System (INIS)

Palosz, B.; Przedmojski, J.

1984-01-01

The arrangements of molecular layers I-Cd-I, which may be regarded as 'faulted' for CdI 2 polytypic crystals, are analyzed. Tentative classification of faults into those which are intermediate structure between the basic polytypes 2H and 4H and faults occurring between different blocks of pure structure 4 H is proposed. The connection between some growth parameters and the structure of faults in CdI 2 crystals grown from solutions is discussed. It is shown that the geometrical classification of stacking faults used for layered inorganic crystals is not appropriate for the description of the faults existing in polytypic crystals of MX 2 type. The effect of weak external electric and magnetic fields on the polytypic structure of CdI 2 is analyzed. The experiments performed for several hundred of polytypes of CdI 2 showed that the external fields may, in some conditions, affect the organization of the polytypic structure of crystals very strongly. In particular, it was found that the external fields may change the period of polytype cells and that the relative number of hexagonal and rhombohedral polytypes differ very strongly for crystals grown in the absence and in the presence of external electric and magnetic fields. (author)

From the components to the stack. Developing and designing 5kW HT-PEFC stacks; Von der Komponente zum Stack. Entwicklung und Auslegung von HT-PEFC-Stacks der 5 kW-Klasse

Energy Technology Data Exchange (ETDEWEB)

Bendzulla, Anne

2010-12-22

The aim of the present project is to develop a stack design for a 5-kW HTPEFC system. First, the state of the art of potential materials and process designs will be discussed for each component. Then, using this as a basis, three potential stack designs with typical attributes will be developed and assessed in terms of practicality with the aid of a specially derived evaluation method. Two stack designs classified as promising will be discussed in detail, constructed and then characterized using short stack tests. Comparing the stack designs reveals that both designs are fundamentally suitable for application in a HT-PEFC system with on-board supply. However, some of the performance data differ significantly for the two stack designs. The preferred stack design for application in a HT-PEFC system is characterized by robust operating behaviour and reproducible high-level performance data. Moreover, in compact constructions (120 W/l at 60 W/kg), the stack design allows flexible cooling with thermal oil or air, which can be adapted to suit specific applications. Furthermore, a defined temperature gradient can be set during operation, allowing the CO tolerance to be increased by up to 10 mV. The short stack design developed within the scope of the present work therefore represents an ideal basis for developing a 5-kW HT-PEFC system. Topics for further research activities include improving the performance by reducing weight and/or volume, as well as optimizing the heat management. The results achieved within the framework of this work clearly show that HTPEFC stacks have the potential to play a decisive role in increasing efficiency in the future, particularly when combined with an on-board supply system. (orig.) [German] Ziel der vorliegenden Arbeit ist die Entwicklung eines Stackkonzeptes fuer ein 5 kW-HT-PEFC System. Dazu wird zunaechst fuer jede Komponente der Stand der Technik moeglicher Materialien und Prozesskonzepte diskutiert. Darauf aufbauend werden drei

Dinuclear Silver(I) and Copper(II) Complexes of Hexadentate Macrocyclic Ligands Containing p-Xylyl Spacers

DEFF Research Database (Denmark)

McKenzie, Christine J.; Nielsen, Lars Preuss; Søtofte, Inger

1998-01-01

The cyclocondensation of terephthalic aldehyde with N,N-bis(3-aminopropyl)-methylamine in the presence of silver(I) gives the dinuclear tetramine Schiff base macrocyclic complex, [Ag2L1](NO3)2 (L1=7,22-N,N'-dimethyl-3,7,11,18, 22,26-hexaazatricyclo[26.2.21.18.213.16]-tetratricosa-2,11,13,15,1 7...

Application of Calixarenes as Macrocyclic Ligands for Uranium(VI: A Review

Directory of Open Access Journals (Sweden)

Katarzyna Kiegiel

2013-01-01

Full Text Available Calixarenes represent a well-known family of macrocyclic molecules with broad range of potential applications in chemical, analytical, and engineering materials fields. This paper covers the use of calixarenes as complexing agents for uranium(VI. The high effectiveness of calix[6]arenes in comparison to other calixarenes in uranium(VI separation process is also presented. Processes such as liquid-liquid extraction (LLE, liquid membrane (LM separation, and ion exchange are considered as potential fields for application of calixarenes as useful agents for binding UO22+ for effective separation from aqueous solutions containing other metal components.

Text-Filled Stacked Area Graphs

DEFF Research Database (Denmark)

Kraus, Martin

2011-01-01

-filled stacked area graphs; i.e., graphs that feature stacked areas that are filled with small-typed text. Since these graphs allow for computing the text layout automatically, it is possible to include large amounts of textual detail with very little effort. We discuss the most important challenges and some...... solutions for the design of text-filled stacked area graphs with the help of an exemplary visualization of the genres, publication years, and titles of a database of several thousand PC games....

Macrocyclic trichothecenes are undetectable in kudzu (Pueraria montana) plants treated with a high-producing isolate of Myrothecium verrucaria.

Science.gov (United States)

Abbas, H K; Tak, H; Boyette, C D; Shier, W T; Jarvis, B B

2001-09-01

Myrothecium verrucaria was found to be an effective pathogen against kudzu grown in the greenhouse and the field. M. verrucaria produced large amounts of macrocyclic trichothecenes when cultured on solid rice medium, including epiroridin E (16.8 mg/g crude extract), epiisororidin E (1 mg/g), roridin E (8.7 mg/g), roridin H (31.3 mg/g), trichoverrin A (0.6 mg/g), trichoverrin B (0.1 mg/g), verrucarin A (37.4 mg/g), and verrucarin J (2.2 mg/g). Most of these toxins were also isolated from M. verrucaria spores and mycelia grown on potato dextrose agar medium, including epiroridin E (32.3 mg/g), epiisororidin E (28.6 mg/g), roridin E (0 mg/g), roridin H (60 mg/g), trichoverrin A (1.3 mg/g), trichoverrin B (1.8 mg/g), verrucarin A (13.8 mg/g), and verrucarin J (131 mg/g). When M. verrucaria was cultured on liquid media, the numbers but not the amounts of toxins decreased. Only epiroridin E (28.3 mg/g), epiisororidin E (29.6 mg/g), verrucarin B (195 mg/g) and verrucarin J (52.6 mg/g) were measured when the fungus was cultured on cornsteep medium. On soyflour-cornmeal broth M. verrucaria produced several toxins, including epiroridin E (58.1 mg/g), epiisororidin E (5.8 mg/g), verrucarin B (29.9 mg/g) and verrucarin J (32 mg/g). In contrast, no macrocyclic trichothecenes were detected by HPLC analysis of plant tissues of kudzu, sicklepod, and soybean treated with aqueous suspensions of M. verrucaria spores formulated with a surfactant. Chloroform-methanol extracts of kudzu leaves and stems treated with M. verrucaria spores were less cytotoxic to four cultured mammalian cell lines than the corresponding extracts from control plants. Purified macrocyclic trichothecenes (verrucarin A and T-2 toxin) were very cytotoxic to the same cell lines (< or = 2 ng/ml). These results show that neither intact macrocyclic trichothecenes nor toxic metabolites could be detected in plant tissues after treatment with M. verrucaria spores. These results argue for both safety and efficacy for the

Thermodynamic studies of the complexation of plutonium(IV) by linear and macrocyclic poly-amino-carboxylate ligands

International Nuclear Information System (INIS)

Burgat, Romain

2007-01-01

In the framework of a collaboration between the CEA (Commissariat a l Energie Atomique) of Valduc and the ICMUB (Institut de Chimie Moleculaire de l Universite de Bourgogne), a study platform of the structural and physico-chemical properties of the radioelements U, Pu and Am complexes has been implemented. The plutonium(IV) complexation has been studied in a molar nitrate medium. The affinity of three linear poly-amino-carboxylates (EDTA, CDTA and DTPA) towards plutonium(IV) has then been estimated. For the three ligands, the formation constants of the monoleptic complexes Pu(EDTA), Pu(CDTA) and [Pu(DTPA)] - have been determined in a (H,K)NO 3 1 M medium and then extrapolated at a zero ionic force with the specific interactions theory (SIT). For the three complexes, mono-hydroxylated monoleptic species have been observed. With the EDTA and the CDTA, protonated dileptic complexes of a general formula [Pu(L) 2 H h ] (4-h)- have been revealed too. Nevertheless, the steric hindrance around the metallic center is too important to allow to a second molecule of DTPA to coordinate the Pu 4+ cation. The exclusive formation of the species [Pu(DTPA)] - and [Pu(DTPA)(OH)] 2- has been confirmed by capillary electrophoresis (EC-ICP-MS). On account of the preliminary results obtained during the titration of the cyclame tetraacetic product (TETRA) in presence of plutonium(IV), the adding of a competitive ligand such as EDTA has been considered for the study of the complexation of this radioelement by macrocyclic ligands. At last, the affinity of different macrocyclic ligands containing either four amide functions (TETAMMe 2 and TETAMMEt 2 ) or carboxylate groups (TETA, DOTPr and TETPr) towards lanthanides(III) has been estimated too. Although the complexation reaction be fast with the two first ligands, these complexes are less stable than those formed with the carboxylic macrocycles. (O.M.)

Some features of the molecular assembly of copper porphyrazines

International Nuclear Information System (INIS)

Valkova, L.; Borovkov, N.; Kopranenkov, V.; Pisani, M.; Bossi, M.; Rustichelli, F.

2002-01-01

Floating layers and Langmuir-Blodgett (LB) films of copper porphyrazine (CuPaz) and its tetra-tert-butyl-substituted homologue (CuPaz') are studied. Contrary to phthalocyanines, the monolayer phase in the porphyrazine layers is metastable and transforms directly into the tetralayer one under moderate compression. In diffraction patterns and electronic spectra of the LB films, supramolecular peaks indicating collectivizing of the molecular electron density in direction perpendicular to the main axis of the macrocycle are found. The data obtained indicate the prismatic 3-D supermolecule to be the simplest structural unit of the porphyrazine assembly

Supramolecular liquid crystalline π-conjugates: the role of aromatic π-stacking and van der Waals forces on the molecular self-assembly of oligophenylenevinylenes.

Science.gov (United States)

Goel, Mahima; Jayakannan, M

2010-10-07

Here, we report a unique design strategy to trace the role of aromatic π-stacking and van der Waals interactions on the molecular self-organization of π-conjugated building blocks in a single system. A new series of bulky oligophenylenevinylenes (OPVs) bearing a tricyclodecanemethylene (TCD) unit in the aromatic π-core with flexible long methylene chains (n = 0-12 and 16) in the longitudinal position were designed and synthesized. The OPVs were found to be liquid crystalline, and their enthalpies of phase transitions (also entropies) showed odd-even oscillation with respect to the number of carbon atoms in alkyl chains. OPVs with an even number of methylene units in the side chains showed higher enthalpies with respect to their highly packed solid structures compared to odd-numbered ones. Polarized light microscopic analysis confirmed the formation of cholesteric liquid crystalline (LC) phases of fan shaped textures with focal conics in OPVs with 5 ≤ n ≤ 9. OPVs with longer alkyl chains (OPV-10 to OPV-12) produced a birefringence pattern consisting of dark and bright ring-banded suprastructures. The melting temperature followed a sigmoidal trend, indicating the transformation of molecular self-organization in OPVs from solid to ring-banded suprastructures via cholesteric LC intermediates. At longer alkyl chain lengths, the van der Waals interactions among the alkyl chains became predominant and translated the mesogenic effect across the lamellae; as a consequence, the lamellae underwent twisted self-organization along the radial growth direction of the spherulites to produce bright and dark bands. Scanning electron microscope (SEM) analysis of cholesteric LC and ring-banded textures strongly supported the existence of twisted lamellae in the OPVs with ring-banded textures. Variable temperature X-ray diffraction analysis confirmed the reversibility of the molecular self-organization in the solid state and also showed the existence of the higher ordered

Maturing of SOFC cell and stack production technology and preparation for demonstration of SOFC stacks. Part 2

Energy Technology Data Exchange (ETDEWEB)

2006-07-01

The TOFC/Riso pilot plant production facility for the manufacture of anode-supported cells has been further up-scaled with an automated continuous spraying process and an extra sintering capacity resulting in production capacity exceeding 15,000 standard cells (12x12 cm2) in 2006 with a success rate of about 85% in the cell production. All processing steps such as tape-casting, spraying, screen-printing and atmospheric air sintering in the cell production have been selected on condition that up-scaling and cost effective, flexible, industrial mass production are feasible. The standard cell size is currently being increased to 18x18 cm2, and 150 cells of this size have been produced in 2006 for our further stack development. To improve quality and lower production cost, a new screen printing line is under establishment. TOFC's stack design is an ultra compact multilayer assembly of cells (including contact layers), metallic interconnects, spacer frames and glass seals. The compactness ensures minimized material consumption and low cost. Standard stacks with cross flow configuration contains 75 cells (12x12cm2) delivering about 1.2 kW at optimal operation conditions with pre-reformed NG as fuel. Stable performance has been demonstrated for 500-1000 hours. Significantly improved materials, especially concerning the metallic interconnect and the coatings have been introduced during the last year. Small stacks (5-10 cells) exhibit no detectable stack degradation using our latest cells and stack materials during test periods of 500-1000 hours. Larger stacks (50-75 cells) suffer from mal-distribution of gas and air inside the stacks, gas leakage, gas cross-over, pressure drop, and a certain loss of internal electrical contact during operation cycles. Measures have been taken to find solutions during the following development work. The stack production facilities have been improved and up-scaled. In 2006, 5 standard stacks have been assembled and burned in based on

Cocomplexation of urea and UO22+ in a Schiff base macrocycle: a mimic of an enzyme binding site

International Nuclear Information System (INIS)

van Staveren, C.J.; Fenton, D.E.; Reinhoudt, D.N.; van Eerden, J.; Harkema, S.

1987-01-01

As part of the authors work on the complexation of neutral molecules by macrocyclic ligands, they are particularly interested in the complexation of urea. They have shown that urea can form complexes with (aza-)18-crown but the association constants of these complexes in water are very small (18-crown-6-urea, log K/sub s/ = 0.1). Protonation of urea effects stronger binding especially when the crown ether is sufficiently large to form an encapsulated complex (e.g., the complex benzo-27-crown-9-urea-HClO 4 ). Protonation of the weakly basic urea (pK/sub a/ = 0.1, water, 25 0 C) requires strongly acidic conditions and to avoid this they have introduced a covalently linked carboxylic group in the cavity of the macrocycle. A strong hydrogen bond of urea with 2-carboxyl-1,3-xylyl-30-crown-9 results in an encapsulated complex. The concept of using an electrophilic center to bind urea in the cavity of a crown ether proved to be a more general concept. A metal cation can serve as the electrophile as was shown by the isolation and single-crystal X-ray analysis of the 2,6-pyrido-27-crown-9-urea-LiClO 4 (1:2:1) complex in which one of the urea molecules is encapsulated. In an effort to bind an electrophilic metal ion in the crown ethers irreversibly they have concentrated their work on macrocycles of type 1, since the strong binding of quadridentate (salen type) Schiff bases with soft metal ions is well-known

AlGaAs top solar cell for mechanical attachment in a multi-junction tandem concentrator solar cell stack

Science.gov (United States)

Dinetta, L. C.; Hannon, M. H.; Cummings, J. R.; Mcneeley, J. B.; Barnett, Allen M.

1990-01-01

Free-standing, transparent, tunable bandgap AlxGa1-xAs top solar cells have been fabricated for mechanical attachment in a four terminal tandem stack solar cell. Evaluation of the device results has demonstrated 1.80 eV top solar cells with efficiencies of 18 percent (100 X, and AM0) which would yield stack efficiencies of 31 percent (100 X, AM0) with a silicon bottom cell. When fully developed, the AlxGa1-xAs/Si mechanically-stacked two-junction solar cell concentrator system can provide efficiencies of 36 percent (AM0, 100 X). AlxGa1-xAs top solar cells with bandgaps from 1.66 eV to 2.08 eV have been fabricated. Liquid phase epitaxy (LPE) growth techniques have been used and LPE has been found to yield superior AlxGa1-xAs material when compared to molecular beam epitaxy and metal-organic chemical vapor deposition. It is projected that stack assembly technology will be readily applicable to any mechanically stacked multijunction (MSMJ) system. Development of a wide bandgap top solar cell is the only feasible method for obtaining stack efficiencies greater than 40 percent at AM0. System efficiencies of greater than 40 percent can be realized when the AlGaAs top solar cell is used in a three solar cell mechanical stack.

Occurrence and stability of lone pair–π stacking interactions between ribose and nucleobases in functional RNAs

KAUST Repository

Chawla, Mohit; Chermak, Edrisse; Zhang, Qingyun; Bujnicki, Janusz M.; Oliva, Romina; Cavallo, Luigi

2017-01-01

The specific folding pattern and function of RNA molecules lies in various weak interactions, in addition to the strong base-base pairing and stacking. One of these relatively weak interactions, characterized by the stacking of the O4′ atom of a ribose on top of the heterocycle ring of a nucleobase, has been known to occur but has largely been ignored in the description of RNA structures. We identified 2015 ribose–base stacking interactions in a high-resolution set of non-redundant RNA crystal structures. They are widespread in structured RNA molecules and are located in structural motifs other than regular stems. Over 50% of them involve an adenine, as we found ribose-adenine contacts to be recurring elements in A-minor motifs. Fewer than 50% of the interactions involve a ribose and a base of neighboring residues, while approximately 30% of them involve a ribose and a nucleobase at least four residues apart. Some of them establish inter-domain or inter-molecular contacts and often implicate functionally relevant nucleotides. In vacuo ribose-nucleobase stacking interaction energies were calculated by quantum mechanics methods. Finally, we found that lone pair–π stacking interactions also occur between ribose and aromatic amino acids in RNA–protein complexes.

Occurrence and stability of lone pair–π stacking interactions between ribose and nucleobases in functional RNAs

KAUST Repository

Chawla, Mohit

2017-08-18

The specific folding pattern and function of RNA molecules lies in various weak interactions, in addition to the strong base-base pairing and stacking. One of these relatively weak interactions, characterized by the stacking of the O4′ atom of a ribose on top of the heterocycle ring of a nucleobase, has been known to occur but has largely been ignored in the description of RNA structures. We identified 2015 ribose–base stacking interactions in a high-resolution set of non-redundant RNA crystal structures. They are widespread in structured RNA molecules and are located in structural motifs other than regular stems. Over 50% of them involve an adenine, as we found ribose-adenine contacts to be recurring elements in A-minor motifs. Fewer than 50% of the interactions involve a ribose and a base of neighboring residues, while approximately 30% of them involve a ribose and a nucleobase at least four residues apart. Some of them establish inter-domain or inter-molecular contacts and often implicate functionally relevant nucleotides. In vacuo ribose-nucleobase stacking interaction energies were calculated by quantum mechanics methods. Finally, we found that lone pair–π stacking interactions also occur between ribose and aromatic amino acids in RNA–protein complexes.

V-stack piezoelectric actuator

Science.gov (United States)

Ardelean, Emil V.; Clark, Robert L.

2001-07-01

Aeroelastic control of wings by means of a distributed, trailing-edge control surface is of interest with regards to maneuvers, gust alleviation, and flutter suppression. The use of high energy density, piezoelectric materials as motors provides an appealing solution to this problem. A comparative analysis of the state of the art actuators is currently being conducted. A new piezoelectric actuator design is presented. This actuator meets the requirements for trailing edge flap actuation in both stroke and force. It is compact, simple, sturdy, and leverages stroke geometrically with minimum force penalties while displaying linearity over a wide range of stroke. The V-Stack Piezoelectric Actuator, consists of a base, a lever, two piezoelectric stacks, and a pre-tensioning element. The work is performed alternately by the two stacks, placed on both sides of the lever. Pre-tensioning can be readily applied using a torque wrench, obviating the need for elastic elements and this is for the benefit of the stiffness of the actuator. The characteristics of the actuator are easily modified by changing the base or the stacks. A prototype was constructed and tested experimentally to validate the theoretical model.

Reflector imaging by diffraction stacking with stacking velocity analysis; Jugo sokudo kaiseki wo tomonau sanran jugoho ni yoru hanshamen imaging

Energy Technology Data Exchange (ETDEWEB)

Matsushima, J; Rokugawa, S; Kato, Y [The University of Tokyo, Tokyo (Japan). Faculty of Engineering; Yokota, T [Japan National Oil Corp., Tokyo (Japan); Miyazaki, T [Geological Survey of Japan, Tsukuba (Japan)

1997-10-22

Concerning seismic reflection survey for geometrical arrangement between pits, the scattering stacking method with stacking velocity analysis is compared with the CDP (common depth point horizontal stacking method). The advantages of the CDP supposedly include the following. Since it presumes an average velocity field, it can determine velocities having stacking effects. The method presumes stratification and, since such enables the division of huge quantities of observed data into smaller groups, more data can be calculated in a shorter time period. The method has disadvantages, attributable to its presuming an average velocity field, that accuracy in processing is lower when the velocity field contrast is higher, that accuracy in processing is low unless stratification is employed, and that velocities obtained from stacking velocity analysis are affected by dipped structures. Such shortcomings may be remedied in the scattering stacking method with stacking velocity analysis. Possibilities are that, as far as the horizontal reflection plane is concerned, it may yield stack records higher in S/N ratio than the CDP. Findings relative to dipped reflection planes will be introduced at the presentation. 6 refs., 12 figs.

Synthesis of a pH-Sensitive Hetero[4]Rotaxane Molecular Machine that Combines [c2]Daisy and [2]Rotaxane Arrangements.

Science.gov (United States)

Waelès, Philip; Riss-Yaw, Benjamin; Coutrot, Frédéric

2016-05-10

The synthesis of a novel pH-sensitive hetero[4]rotaxane molecular machine through a self-sorting strategy is reported. The original tetra-interlocked molecular architecture combines a [c2]daisy chain scaffold linked to two [2]rotaxane units. Actuation of the system through pH variation is possible thanks to the specific interactions of the dibenzo-24-crown-8 (DB24C8) macrocycles for ammonium, anilinium, and triazolium molecular stations. Selective deprotonation of the anilinium moieties triggers shuttling of the unsubstituted DB24C8 along the [2]rotaxane units. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Towards stacked zone plates

International Nuclear Information System (INIS)

Werner, S; Rehbein, S; Guttman, P; Heim, S; Schneider, G

2009-01-01

Fresnel zone plates are the key optical elements for soft and hard x-ray microscopy. For short exposure times and minimum radiation load of the specimen the diffraction efficiency of the zone plate objectives has to be maximized. As the efficiency strongly depends on the height of the diffracting zone structures the achievable aspect ratio of the nanostructures determines these limits. To reach aspect ratios ≥ 20:1 for high efficient optics we propose to superimpose zone plates on top of each other. With this multiplication approach the final aspect ratio is only limited by the number of stacked zone plate layers. For the stack process several nanostructuring process steps have to be developed and/or improved. Our results show for the first time two layers of zone plates stacked on top of each other.

Tunable electro-optic filter stack

Science.gov (United States)

Fontecchio, Adam K.; Shriyan, Sameet K.; Bellingham, Alyssa

2017-09-05

A holographic polymer dispersed liquid crystal (HPDLC) tunable filter exhibits switching times of no more than 20 microseconds. The HPDLC tunable filter can be utilized in a variety of applications. An HPDLC tunable filter stack can be utilized in a hyperspectral imaging system capable of spectrally multiplexing hyperspectral imaging data acquired while the hyperspectral imaging system is airborne. HPDLC tunable filter stacks can be utilized in high speed switchable optical shielding systems, for example as a coating for a visor or an aircraft canopy. These HPDLC tunable filter stacks can be fabricated using a spin coating apparatus and associated fabrication methods.

Forced Air-Breathing PEMFC Stacks

Directory of Open Access Journals (Sweden)

K. S. Dhathathreyan

2012-01-01

Full Text Available Air-breathing fuel cells have a great potential as power sources for various electronic devices. They differ from conventional fuel cells in which the cells take up oxygen from ambient air by active or passive methods. The air flow occurs through the channels due to concentration and temperature gradient between the cell and the ambient conditions. However developing a stack is very difficult as the individual cell performance may not be uniform. In order to make such a system more realistic, an open-cathode forced air-breathing stacks were developed by making appropriate channel dimensions for the air flow for uniform performance in a stack. At CFCT-ARCI (Centre for Fuel Cell Technology-ARC International we have developed forced air-breathing fuel cell stacks with varying capacity ranging from 50 watts to 1500 watts. The performance of the stack was analysed based on the air flow, humidity, stability, and so forth, The major advantage of the system is the reduced number of bipolar plates and thereby reduction in volume and weight. However, the thermal management is a challenge due to the non-availability of sufficient air flow to remove the heat from the system during continuous operation. These results will be discussed in this paper.

Method for monitoring stack gases for uranium activity

International Nuclear Information System (INIS)

Beverly, C.R.; Ernstberger, H.G.

1988-01-01

A method for sampling stack gases emanating from the purge cascade of a gaseous diffusion cascade system utilized to enrich uranium for determining the presence and extent of uranium in the stack gases in the form of gaseous uranium hexafluoride, is described comprising the steps of removing a side stream of gases from the stack gases, contacting the side stream of the stack gases with a stream of air sufficiently saturated with moisture for reacting with and converting any gaseous uranium hexafluroide contracted thereby in the side stream of stack gases to particulate uranyl fluoride. Thereafter contacting the side stream of stack gases containing the particulate uranyl fluoride with moving filter means for continuously intercepting and conveying the intercepted particulate uranyl fluoride away from the side stream of stack gases, and continually scanning the moving filter means with radiation monitoring means for sensing the presence and extent of particulate uranyl fluoride on the moving filter means which is indicative of the extent of particulate uranyl fluoride in the side stream of stack gases which in turn is indicative of the presence and extent of uranium hexafluoride in the stack gases

Stacking fault tetrahedra formation in the neighbourhood of grain boundaries

CERN Document Server

Samaras, M; Van Swygenhoven, H; Victoria, M

2003-01-01

Large scale molecular dynamics computer simulations are performed to study the role of the grain boundary (GB) during the cascade evolution in irradiated nanocrystalline Ni. At all primary knock-on atom (PKA) energies in cascades near GBs, the damage produced after cooling down is vacancy dominated. Truncated stacking fault tetrahedra (TSFTs) are easily formed at 10 keV and higher PKA energies. At the higher energies a complex partial dislocation network forms, consisting of TSFTs. The GB acts as an interstitial sink without undergoing major structural changes.

The effect of solvent upon molecularly thin rotaxane film formation

Energy Technology Data Exchange (ETDEWEB)

Farrell, Alan A. [Nanoscale Function Group, Centre for Research on Adaptive Nanostructures and Nanodevices, University of Dublin, Trinity College, Dublin 2 (Ireland)]. E-mail: farrelaa@tcd.ie; Kay, Euan R. [School of Chemistry, University of Edinburgh, The King' s Buildings, West Mains Road, Edinburgh EH9 3 JJ (United Kingdom); Bottari, Giovanni [School of Chemistry, University of Edinburgh, The King' s Buildings, West Mains Road, Edinburgh EH9 3 JJ (United Kingdom); Leigh, David A. [School of Chemistry, University of Edinburgh, The King' s Buildings, West Mains Road, Edinburgh EH9 3 JJ (United Kingdom); Jarvis, Suzanne P. [Nanoscale Function Group, Centre for Research on Adaptive Nanostructures and Nanodevices, University of Dublin, Trinity College, Dublin 2 (Ireland)

2007-05-15

We have investigated variations in molecularly thin rotaxane films deposited by solvent evaporation, using atomic force microscopy (AFM). Small changes in rotaxane structure result in significant differences in film morphology. The addition of exo-pyridyl moietes to the rotaxane macrocycle results in uniform domains having orientations corresponding to the underlying substrate lattice, while a larger, less symmetric molecule results in a greater lattice mismatch and smaller domain sizes. We have measured differences in film heights both as a function of the solvent of deposition and as a function of surface coverage of rotaxanes. Based on these observations we describe how the use of solvents with higher hydrogen-bond basicity results in films which are more likely to favour sub-molecular motion.

Safety and clinical efficacy of tenvermectin, a novel antiparasitic 16-membered macrocyclic lactone antibiotics.

Science.gov (United States)

Fei, Chenzhong; She, Rufeng; Li, Guiyu; Zhang, Lifang; Fan, Wushun; Xia, Suhan; Xue, Feiqun

2018-05-30

Tenvermectin (TVM) is a novel 16-membered macrocyclic lactone antibiotics, which contains component TVM A and TVM B. However there is not any report on safety and clinical efficacy of TVM for developing as a potential drug. In order to understand the part of safety and clinical efficacy of TVM, we conducted the acute toxicity test, the standard bacterial reverse mutation (Ames) test and the clinical deworming test. In the acute toxicity studies, TVM, TVM A and ivermectin (IVM) were administrated once by oral gavage to mice and rats. Results showed that the oral LD 50 values of TVM, TVM A and IVM in mice were 74.41, 106.95 and 53.06 mg/kg respectively. The oral LD 50 values of TVM and TVM A in rats were determined to be 164.22 and 749.34 mg/kg respectively. TVM and IVM are moderately toxic substances, meanwhile the TVM A belongs to low toxic compounds, implying that the acute toxicity is highly related to the length of side chain of TVM at position C25. In the Ames test, results showed that TVM did not induce mutagenicity in Salmonella typhimurium TA97a, TA98, TA100, TA102 and TA1535 with and without metabolic activation system, speculating that the mutagenicity is probably not related to the side chain at position C25 of 16-membered macrocyclic lactone antibiotics. In the efficacy trail of TVM against swine nematodes, growing pigs natural infection of Ascaris suum and Trichuris suis were treated with a single subcutaneous injection 0.3 mg/kg b.w.. Results showed that TVM and IVM had excellent effect in expelling Ascaris suum, and TVM had potential efficacy against Trichuris suis, however IVM had no effect on Trichuris suis. This study suggests that the side chain of TVM at position C25 may have important biological functions, which is one of the key sites of the studies on structure-activity relationship of 16-membered macrocyclic lactone compounds. TVM is a new compound exhibited some advantages worthy of developing. Copyright © 2018 Elsevier B.V. All

Neighbor-directed histidine N(τ) alkylation. A route to imidazolium-containing phosphopeptide macrocycles

Energy Technology Data Exchange (ETDEWEB)

Qian, Wen-Jian [National Cancer Inst., Frederick, MD (United States); Park, Jung-Eun [National Cancer Inst., Bethesda, MD (United States); Grant, Robert [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lai, Christopher C. [National Cancer Inst., Frederick, MD (United States); Kelley, James A. [National Cancer Inst., Frederick, MD (United States); Yaffe, Michael B. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Lee, Kyung S. [National Cancer Inst., Bethesda, MD (United States); Burke, Terrence R. [National Cancer Inst., Frederick, MD (United States)

2015-07-07

Our recently discovered, selective, on-resin route to N(τ)-alkylated imidazolium-containing histidine residues affords new strategies for peptide mimetic design. In this, we demonstrate the use of this chemistry to prepare a series of macrocyclic phosphopeptides, in which imidazolium groups serve as ring-forming junctions. These cationic moieties subsequently serve to charge-mask the phosphoamino acid group that directed their formation. Furthermore, neighbor-directed histidine N(τ)-alkylation opens the door to new families of phosphopeptidomimetics for use in a range of chemical biology contexts.

Synthesis and characterization of two new tetrapyrazolic macrocycles for the selective extraction of cesium cation

Czech Academy of Sciences Publication Activity Database

Harit, T.; Malek, F.; El Bali, B.; Dušek, Michal; Kučeráková, Monika

2016-01-01

Roč. 72, č. 27-28 (2016), s. 3966-3973 ISSN 0040-4020 R&D Projects: GA MŠk LO1603; GA ČR(CZ) GA14-03276S EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : cesium cation * liquid–liquid extraction * macrocycle * pyrazole * crystal structure Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.651, year: 2016

Lead Diversification through a Prins-Driven Macrocyclization Strategy: Application to C13-Diversified Bryostatin Analogues.

Science.gov (United States)

Wender, Paul A; Billingsley, Kelvin L

2013-01-01

The design, synthesis, and biological evaluation of a novel class of C13-diversified bryostatin analogues are described. An innovative and general strategy based on a Prins macrocyclization-nucleophilic trapping cascade was used to achieve late-stage diversification. In vitro analysis of selected library members revealed that modification at the C13 position of the bryostatin scaffold can be used as a diversification handle to regulate biological activity.

Template synthesis of poly aza macrocyclic copper(II) and nickel(II) complexes: Spectral characterization and antimicrobial studies

Energy Technology Data Exchange (ETDEWEB)

Gurumoorthy, P.; Ravichandran, J.; Kaliur Rahiman, A. [The New College, Chennai (India); Karthikeyan, N.; Palani, P. [Univ. of Madras, Chennai (India)

2012-07-15

The template synthesis of copper(II) and nickel(II) complexes derived from 2,6-diformyl-4-methylphenol with diethylenetriamine or 1,2-bis(3-amino propylamino)ethane produce the 12-membered N{sub 3}O and 17-membered N{sub 4}O macrocyclic complexes, respectively. The geometry of the complexes has been determined with the help of electronic and EPR spectroscopic values and found to be five coordinated square pyramidal and, six coordinated distorted tetragonal for 12-membered and 17-membered macrocyclic complexes, respectively. Electrochemical studies of the mononuclear N{sub 3}O and N{sub 4}O copper(II) complexes show one irreversible one electron reduction wave at E{sup pc} = .1.35 and .1.15 V respectively, and the corresponding nickel(II) complexes show irreversible one-electron reduction wave at E{sup pc} = .1.25 and .1.22 V, respectively. The nickel(II) complexes show irreversible one-electron oxidation wave at Epa = +0.84 and +0.82 V, respectively. All the complexes were evaluated for in vitro antimicrobial activity against the human pathogenic bacteria and fungi.

Flexural characteristics of a stack leg

International Nuclear Information System (INIS)

Cook, J.

1979-06-01

A 30 MV tandem Van de Graaff accelerator is at present under construction at Daresbury Laboratory. The insulating stack of the machine is of modular construction, each module being 860 mm in length. Each live section stack module contains 8 insulating legs mounted between bulkhead rings. The design, fabrication (from glass discs bonded to stainless steel discs using an epoxy film adhesive) and testing of the stack legs is described. (U.K.)

Time-predictable Stack Caching

DEFF Research Database (Denmark)

Abbaspourseyedi, Sahar

completely. Thus, in systems with hard deadlines the worst-case execution time (WCET) of the real-time software running on them needs to be bounded. Modern architectures use features such as pipelining and caches for improving the average performance. These features, however, make the WCET analysis more...... addresses, provides an opportunity to predict and tighten the WCET of accesses to data in caches. In this thesis, we introduce the time-predictable stack cache design and implementation within a time-predictable processor. We introduce several optimizations to our design for tightening the WCET while...... keeping the timepredictability of the design intact. Moreover, we provide a solution for reducing the cost of context switching in a system using the stack cache. In design of these caches, we use custom hardware and compiler support for delivering time-predictable stack data accesses. Furthermore...

Principles for Instructional Stack Development in HyperCard.

Science.gov (United States)

McEneaney, John E.

The purpose of this paper is to provide information about obtaining and using HyperCard stacks that introduce users to principles of stack development. The HyperCard stacks described are available for downloading free of charge from a server at Indiana University South Bend. Specific directions are given for stack use, with advice for beginners. A…

Macrocyclic bis(ureas as ligands for anion complexation

Directory of Open Access Journals (Sweden)

Claudia Kretschmer

2014-08-01

Full Text Available Two macrocyclic bis(ureas 1 and 2, both based on diphenylurea, have been synthesized. Compound 1 represents the smaller ring with two ethynylene groups as linkers and 2 the larger ring with two butadiynylene groups. On thermal treatment to 130 °C molecule 1 splits up into two dihydroindoloquinolinone (3 molecules. Both compounds 1 and 2 form adducts with polar molecules such as dimethyl sulfoxide (DMSO and dimethylformamide (DMF and act as complexing agents towards a series of anions (Cl−, Br−, I−, NO3−, HSO4−. The crystal structures of 3, 2·2DMSO, 2·2DMF, and of the complex NEt4[Br·2] have been determined. Quantitative investigations of the complexation equilibria were performed via 1H NMR titrations. While 1 is a rather weak complexing agent, the large ring of 2 binds anions with association constants up to log K = 7.93 for chloride ions.

DBaaS with OpenStack Trove

CERN Document Server

Giardini, Andrea

2013-01-01

The purpose of the project was to evaluate the Trove component for OpenStack, understand if it can be used with the CERN infrastructure and report the benefits and disadvantages of this software. Currently, databases for CERN projects are provided by a DbaaS software developed inside the IT-DB group. This solution works well with the actual infrastructure but it is not easy to maintain. With the migration of the CERN infrastructure to OpenStack the Database group started to evaluate the Trove component. Instead of mantaining an own DbaaS service it can be interesting to migrate everything to OpenStack and replace the actual DbaaS software with Trove. This way both virtual machines and databases will be managed by OpenStack itself.

Macrocyclic peptides decrease c-Myc protein levels and reduce prostate cancer cell growth.

Science.gov (United States)

Mukhopadhyay, Archana; Hanold, Laura E; Thayele Purayil, Hamsa; Gisemba, Solomon A; Senadheera, Sanjeewa N; Aldrich, Jane V

2017-08-03

The oncoprotein c-Myc is often overexpressed in cancer cells, and the stability of this protein has major significance in deciding the fate of a cell. Thus, targeting c-Myc levels is an attractive approach for developing therapeutic agents for cancer treatment. In this study, we report the anti-cancer activity of the macrocyclic peptides [D-Trp]CJ-15,208 (cyclo[Phe-D-Pro-Phe-D-Trp]) and the natural product CJ-15,208 (cyclo[Phe-D-Pro-Phe-Trp]). [D-Trp]CJ-15,208 reduced c-Myc protein levels in prostate cancer cells and decreased cell proliferation with IC 50 values ranging from 2.0 to 16 µM in multiple PC cell lines. [D-Trp]CJ-15,208 induced early and late apoptosis in PC-3 cells following 48 hours treatment, and growth arrest in the G2 cell cycle phase following both 24 and 48 hours treatment. Down regulation of c-Myc in PC-3 cells resulted in loss of sensitivity to [D-Trp]CJ-15,208 treatment, while overexpression of c-Myc in HEK-293 cells imparted sensitivity of these cells to [D-Trp]CJ-15,208 treatment. This macrocyclic tetrapeptide also regulated PP2A by reducing the levels of its phosphorylated form which regulates the stability of cellular c-Myc protein. Thus [D-Trp]CJ-15,208 represents a new lead compound for the potential development of an effective treatment of prostate cancer.

Green chemistry for preparation of oligopyrrole macrocycles precursors: Novel methodology for dipyrromethanes and tripyrromethanes synthesis in water

Czech Academy of Sciences Publication Activity Database

Král, Vladimír; Vašek, P.; Dolenský, B.

2004-01-01

Roč. 69, č. 5 (2004), s. 1126-1136 ISSN 0010-0765 R&D Projects: GA ČR GA203/02/0933; GA ČR GA203/02/0420; GA ČR GP203/03/D049 Grant - others:QLRT(XE) 2000-02360 Keywords : oligopyrrole macrocycles * porphyrins * calixpyrrols Subject RIV: CC - Organic Chemistry Impact factor: 1.062, year: 2004

Stress-induced formation mechanism of stacking fault tetrahedra in nano-cutting of single crystal copper

Energy Technology Data Exchange (ETDEWEB)

Wang, Quanlong [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Bai, Qingshun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Chen, Jiaxuan, E-mail: wangquanlong0@hit.edu.cn [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Guo, Yongbo [Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China); Xie, Wenkun [School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001 (China); Center for Precision Engineering, Harbin Institute of Technology, Harbin 150001 (China)

2015-11-15

Graphical abstract: In this paper, molecular dynamics simulation is performed to study the distribution of dislocation defects and local atomic crystal structure of single crystal copper. The stress distribution is investigated which is calculated by virial stress and analyzed by static pressure. The results are shown in (a)–(d). It is indicated that the compressive stress mainly spreads over the shear-slip zone, and the tensile stress is consisted in flank friction zone, shown in (a). The high tensile stress in subsurface is the source of stress, shown in (b). By the driven action of the stress source, the initial stair-rod dislocation nucleates. Then the dislocation climbs along four {1 1 1} planes under the stress driven action, shown in (d). Finally, the SFT is formed by the interaction of the compressive stress and the tensile stress which come from the shear-slip zone and friction zone, respectively. Besides, stair-rod dislocation, stacking faults and dislocation loop are also nucleated in the subsurface, shown in (c). Dislocation distribution, local atomic crystal structure state and stress-induced formation process of SFT by atomic. - Highlights: • A novel defect structure “stress-induced stacking fault tetrahedra” is revealed. • Atomic structural evolution and stress state distribution of the SFT are studied. • The stress-induced formation mechanism of the SFT is proposed. - Abstract: Stacking fault tetrahedra commonly existed in subsurface of deformed face center cubic metals, has great influence on machining precision and surface roughness in nano-cutting. Here we report, a stacking fault tetrahedra is formed in subsurface of workpiece during nano-cutting. The variation of cutting force and subsurface defects distribution are studied by using molecular dynamics simulation. The stress distribution is investigated which is calculated by virial stress and analyzed by static compression. The result shows that the cutting force has a rapidly

Stress-induced formation mechanism of stacking fault tetrahedra in nano-cutting of single crystal copper

International Nuclear Information System (INIS)

Wang, Quanlong; Bai, Qingshun; Chen, Jiaxuan; Guo, Yongbo; Xie, Wenkun

2015-01-01

Graphical abstract: In this paper, molecular dynamics simulation is performed to study the distribution of dislocation defects and local atomic crystal structure of single crystal copper. The stress distribution is investigated which is calculated by virial stress and analyzed by static pressure. The results are shown in (a)–(d). It is indicated that the compressive stress mainly spreads over the shear-slip zone, and the tensile stress is consisted in flank friction zone, shown in (a). The high tensile stress in subsurface is the source of stress, shown in (b). By the driven action of the stress source, the initial stair-rod dislocation nucleates. Then the dislocation climbs along four {1 1 1} planes under the stress driven action, shown in (d). Finally, the SFT is formed by the interaction of the compressive stress and the tensile stress which come from the shear-slip zone and friction zone, respectively. Besides, stair-rod dislocation, stacking faults and dislocation loop are also nucleated in the subsurface, shown in (c). Dislocation distribution, local atomic crystal structure state and stress-induced formation process of SFT by atomic. - Highlights: • A novel defect structure “stress-induced stacking fault tetrahedra” is revealed. • Atomic structural evolution and stress state distribution of the SFT are studied. • The stress-induced formation mechanism of the SFT is proposed. - Abstract: Stacking fault tetrahedra commonly existed in subsurface of deformed face center cubic metals, has great influence on machining precision and surface roughness in nano-cutting. Here we report, a stacking fault tetrahedra is formed in subsurface of workpiece during nano-cutting. The variation of cutting force and subsurface defects distribution are studied by using molecular dynamics simulation. The stress distribution is investigated which is calculated by virial stress and analyzed by static compression. The result shows that the cutting force has a rapidly

Stacking faults and phase changes in Mg-doped InGaN grown on Si

International Nuclear Information System (INIS)

Liliental-Weber, Zuzanna; Yu, Kin M.; Reichertz, Lothar A.; Ager, Joel W.; Walukiewicz, Wladek; Schaff, William J.; Hawkridge, Michael E.

2009-01-01

We report evidence for the role of Mg in the formation of basal stacking faults and a phase transition in In x Ga 1-x N layers doped with Mg grown by molecular beam epitaxy on Si(111) substrates with AlN buffer layers. Several samples with varying In content between x∝0.1 and x∝0.3 are examined by transmission electron microscopy and other techniques. High densities of basal stacking faults are observed in the central region of the InGaN layer away from the substrate or layer surface, but at varying depths within this region. Selected area diffraction patterns show that while the InGaN layer is initially in the wurtzite phase (and of good quality) AlN buffer layer, there is a change to the zinc blende phase in the upper part of the InGaN layer. SIMS measurements show that the Mg concentration drops from a maximum to a steady concentration coinciding with the presence of the basal stacking faults. There is little change in In or Ga concentrations in the same area. High-resolution electron microscopy from the area of the stacking faults confirms that the change to the cubic phase is abrupt across one such fault. These results indicate that Mg plays a role in the formation of stacking faults and the phase change observed in In x Ga 1-x N alloys. We also consider the role of In in the formation of these defects. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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+.

Stacking the Equiangular Spiral

OpenAIRE

Agrawal, A.; Azabi, Y. O.; Rahman, B. M.

2013-01-01

We present an algorithm that adapts the mature Stack and Draw (SaD) methodology for fabricating the exotic Equiangular Spiral Photonic Crystal Fiber. (ES-PCF) The principle of Steiner chains and circle packing is exploited to obtain a non-hexagonal design using a stacking procedure based on Hexagonal Close Packing. The optical properties of the proposed structure are promising for SuperContinuum Generation. This approach could make accessible not only the equiangular spiral but also other qua...

Stochastic stacking without filters

International Nuclear Information System (INIS)

Johnson, R.P.; Marriner, J.

1982-12-01

The rate of accumulation of antiprotons is a critical factor in the design of p anti p colliders. A design of a system to accumulate higher anti p fluxes is presented here which is an alternative to the schemes used at the CERN AA and in the Fermilab Tevatron I design. Contrary to these stacking schemes, which use a system of notch filters to protect the dense core of antiprotons from the high power of the stack tail stochastic cooling, an eddy current shutter is used to protect the core in the region of the stack tail cooling kicker. Without filters one can have larger cooling bandwidths, better mixing for stochastic cooling, and easier operational criteria for the power amplifiers. In the case considered here a flux of 1.4 x 10 8 per sec is achieved with a 4 to 8 GHz bandwidth

Assessing Elementary Algebra with STACK

Science.gov (United States)

Sangwin, Christopher J.

2007-01-01

This paper concerns computer aided assessment (CAA) of mathematics in which a computer algebra system (CAS) is used to help assess students' responses to elementary algebra questions. Using a methodology of documentary analysis, we examine what is taught in elementary algebra. The STACK CAA system, http://www.stack.bham.ac.uk/, which uses the CAS…

Learning OpenStack networking (Neutron)

CERN Document Server

Denton, James

2014-01-01

If you are an OpenStack-based cloud operator with experience in OpenStack Compute and nova-network but are new to Neutron networking, then this book is for you. Some networking experience is recommended, and a physical network infrastructure is required to provide connectivity to instances and other network resources configured in the book.

Interference between Coulombic and CT-mediated couplings in molecular aggregates: H- to J-aggregate transformation in perylene-based π-stacks

Energy Technology Data Exchange (ETDEWEB)

Hestand, Nicholas J.; Spano, Frank C. [Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122 (United States)

2015-12-28

The spectroscopic differences between J and H-aggregates are traditionally attributed to the spatial dependence of the Coulombic coupling, as originally proposed by Kasha. However, in tightly packed molecular aggregates wave functions on neighboring molecules overlap, leading to an additional charge transfer (CT) mediated exciton coupling with a vastly different spatial dependence. The latter is governed by the nodal patterns of the molecular LUMOs and HOMOs from which the electron (t{sub e}) and hole (t{sub h}) transfer integrals derive. The sign of the CT-mediated coupling depends on the sign of the product t{sub e}t{sub h} and is therefore highly sensitive to small (sub-Angstrom) transverse displacements or slips. Given that Coulombic and CT-mediated couplings exist simultaneously in tightly packed molecular systems, the interference between the two must be considered when defining J and H-aggregates. Generally, such π-stacked aggregates do not abide by the traditional classification scheme of Kasha: for example, even when the Coulomb coupling is strong the presence of a similarly strong but destructively interfering CT-mediated coupling results in “null-aggregates” which spectroscopically resemble uncoupled molecules. Based on a Frenkel/CT Holstein Hamiltonian that takes into account both sources of electronic coupling as well as intramolecular vibrations, vibronic spectral signatures are developed for integrated Frenkel/CT systems in both the perturbative and resonance regimes. In the perturbative regime, the sign of the lowest exciton band curvature, which rigorously defines J and H-aggregation, is directly tracked by the ratio of the first two vibronic peak intensities. Even in the resonance regime, the vibronic ratio remains a useful tool to evaluate the J or H nature of the system. The theory developed is applied to the reversible H to J-aggregate transformations recently observed in several perylene bisimide systems.

Interference between Coulombic and CT-mediated couplings in molecular aggregates: H- to J-aggregate transformation in perylene-based π-stacks

International Nuclear Information System (INIS)

Hestand, Nicholas J.; Spano, Frank C.

2015-01-01

The spectroscopic differences between J and H-aggregates are traditionally attributed to the spatial dependence of the Coulombic coupling, as originally proposed by Kasha. However, in tightly packed molecular aggregates wave functions on neighboring molecules overlap, leading to an additional charge transfer (CT) mediated exciton coupling with a vastly different spatial dependence. The latter is governed by the nodal patterns of the molecular LUMOs and HOMOs from which the electron (t e ) and hole (t h ) transfer integrals derive. The sign of the CT-mediated coupling depends on the sign of the product t e t h and is therefore highly sensitive to small (sub-Angstrom) transverse displacements or slips. Given that Coulombic and CT-mediated couplings exist simultaneously in tightly packed molecular systems, the interference between the two must be considered when defining J and H-aggregates. Generally, such π-stacked aggregates do not abide by the traditional classification scheme of Kasha: for example, even when the Coulomb coupling is strong the presence of a similarly strong but destructively interfering CT-mediated coupling results in “null-aggregates” which spectroscopically resemble uncoupled molecules. Based on a Frenkel/CT Holstein Hamiltonian that takes into account both sources of electronic coupling as well as intramolecular vibrations, vibronic spectral signatures are developed for integrated Frenkel/CT systems in both the perturbative and resonance regimes. In the perturbative regime, the sign of the lowest exciton band curvature, which rigorously defines J and H-aggregation, is directly tracked by the ratio of the first two vibronic peak intensities. Even in the resonance regime, the vibronic ratio remains a useful tool to evaluate the J or H nature of the system. The theory developed is applied to the reversible H to J-aggregate transformations recently observed in several perylene bisimide systems

Consolidity: Stack-based systems change pathway theory elaborated

Directory of Open Access Journals (Sweden)

Hassen Taher Dorrah

2014-06-01

Full Text Available This paper presents an elaborated analysis for investigating the stack-based layering processes during the systems change pathway. The system change pathway is defined as the path resulting from the combinations of all successive changes induced on the system when subjected to varying environments, activities, events, or any excessive internal or external influences and happenings “on and above” its normal stands, situations or set-points during its course of life. The analysis is essentially based on the important overall system paradigm of “Time driven-event driven-parameters change”. Based on this paradigm, it is considered that any affected activity, event or varying environment is intelligently self-recorded inside the system through an incremental consolidity-scaled change in system parameters of the stack-based layering types. Various joint stack-based mathematical and graphical approaches supported by representable case studies are suggested for the identification, extraction, and processing of various stack-based systems changes layering of different classifications and categorizations. Moreover, some selected real life illustrative applications are provided to demonstrate the (infinite stack-based identification and recognition of the change pathway process in the areas of geology, archeology, life sciences, ecology, environmental science, engineering, materials, medicine, biology, sociology, humanities, and other important fields. These case studies and selected applications revealed that there are general similarities of the stack-based layering structures and formations among all the various research fields. Such general similarities clearly demonstrate the global concept of the “fractals-general stacking behavior” of real life systems during their change pathways. Therefore, it is recommended that concentrated efforts should be expedited toward building generic modular stack-based systems or blocks for the mathematical

Glassy carbon based supercapacitor stacks

Energy Technology Data Exchange (ETDEWEB)

Baertsch, M; Braun, A; Koetz, R; Haas, O [Paul Scherrer Inst. (PSI), Villigen (Switzerland)

1997-06-01

Considerable effort is being made to develop electrochemical double layer capacitors (EDLC) that store relatively large quantities of electrical energy and possess at the same time a high power density. Our previous work has shown that glassy carbon is suitable as a material for capacitor electrodes concerning low resistance and high capacity requirements. We present the development of bipolar electrochemical glassy carbon capacitor stacks of up to 3 V. Bipolar stacks are an efficient way to meet the high voltage and high power density requirements for traction applications. Impedance and cyclic voltammogram measurements are reported here and show the frequency response of a 1, 2, and 3 V stack. (author) 3 figs., 1 ref..

Intracomplex {pi}-{pi} stacking interaction between adjacent phenanthroline molecules in complexes with rare-earth nitrates: Crystal and molecular structures of bis(1,10-Phenanthroline)trinitratoytterbium and bis(1,10-Phenanthroline)trinitratolanthanum

Energy Technology Data Exchange (ETDEWEB)

Sadikov, G. G., E-mail: sadgg@igic.ras.ru; Antsyshkina, A. S.; Rodnikova, M. N.; Solonina, I. A. [Russian Academy of Sciences, Kurnakov Institute of General and Inorganic Chemistry (Russian Federation)

2009-01-15

Crystals of the compounds Yb(NO{sub 3}){sub 3}(Phen){sub 2} and La(NO{sub 3}){sub 3}(Phen){sub 2} (Phen = 1,10-phenanthroline) are investigated using X-ray diffraction. It is established that there exist two different crystalline modifications: the main modification (phase 1) is characteristic of all members of the isostructural series, and the second modification (phase 2) is observed only for the Eu, Er, and Yb elements. It is assumed that the stability and universality of main phase 1 are associated with the occurrence of the nonbonded {pi}-{pi} stacking interactions between the adjacent phenanthroline ligands in the complexes. The indication of the interactions is a distortion of the planar shape of the Phen molecule (the folding of the metallocycle along the N-N line with a folding angle of 11{sup o}-13{sup o} and its 'boomerang' distortion). The assumption regarding the {pi}-{pi} stacking interaction is very consistent with the shape of the ellipsoids of atomic thermal vibrations, as well as with the data obtained from thermography and IR spectroscopy. An analysis of the structures of a number of rare-earth compounds has demonstrated that the intracomplex {pi}-{pi} stacking interactions directly contribute to the formation of supramolecular associates in the crystals, such as molecular dimers, supramolecules, chain and layered ensembles, and framework systems.

Macrocyclic Gd(3+) complexes with pendant crown ethers designed for binding zwitterionic neurotransmitters.

Science.gov (United States)

Oukhatar, Fatima; Meudal, Hervé; Landon, Céline; Logothetis, Nikos K; Platas-Iglesias, Carlos; Angelovski, Goran; Tóth, Éva

2015-07-27

A series of Gd(3+) complexes exhibiting a relaxometric response to zwitterionic amino acid neurotransmitters was synthesized. The design concept involves ditopic interactions 1) between a positively charged and coordinatively unsaturated Gd(3+) chelate and the carboxylate group of the neurotransmitters and 2) between an azacrown ether appended to the chelate and the amino group of the neurotransmitters. The chelates differ in the nature and length of the linker connecting the cyclen-type macrocycle that binds the Ln(3+) ion and the crown ether. The complexes are monohydrated, but they exhibit high proton relaxivities (up to 7.7 mM(-1)  s(-1) at 60 MHz, 310 K) due to slow molecular tumbling. The formation of ternary complexes with neurotransmitters was monitored by (1) H relaxometric titrations of the Gd(3+) complexes and by luminescence measurements on the Eu(3+) and Tb(3+) analogues at pH 7.4. The remarkable relaxivity decrease (≈80 %) observed on neurotransmitter binding is related to the decrease in the hydration number, as evidenced by luminescence lifetime measurements on the Eu(3+) complexes. These complexes show affinity for amino acid neurotransmitters in the millimolar range, which can be suited to imaging concentrations of synaptically released neurotransmitters. They display good selectivity over non-amino acid neurotransmitters (acetylcholine, serotonin, and noradrenaline) and hydrogenphosphate, but selectivity over hydrogencarbonate was not achieved. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Status of MCFC stack technology at IHI

Energy Technology Data Exchange (ETDEWEB)

Hosaka, M.; Morita, T.; Matsuyama, T.; Otsubo, M. [Ishikawajima-Harima Heavy Industries Co., Ltd., Tokyo (Japan)

1996-12-31

The molten carbonate fuel cell (MCFC) is a promising option for highly efficient power generation possible to enlarge. IHI has been studying parallel flow MCFC stacks with internal manifolds that have a large electrode area of 1m{sup 2}. IHI will make two 250 kW stacks for MW plant, and has begun to make cell components for the plant. To improve the stability of stack, soft corrugated plate used in the separator has been developed, and a way of gathering current from stacks has been studied. The DC output potential of the plant being very high, the design of electric insulation will be very important. A 20 kW short stack test was conducted in 1995 FY to certificate some of the improvements and components of the MW plant. These activities are presented below.

Dynamical stability of slip-stacking particles

Energy Technology Data Exchange (ETDEWEB)

Eldred, Jeffrey; Zwaska, Robert

2014-09-01

We study the stability of particles in slip-stacking configuration, used to nearly double proton beam intensity at Fermilab. We introduce universal area factors to calculate the available phase space area for any set of beam parameters without individual simulation. We find perturbative solutions for stable particle trajectories. We establish Booster beam quality requirements to achieve 97% slip-stacking efficiency. We show that slip-stacking dynamics directly correspond to the driven pendulum and to the system of two standing-wave traps moving with respect to each other.

[Tl(III)(dota)](-): An Extraordinarily Robust Macrocyclic Complex.

Science.gov (United States)

Fodor, Tamás; Bányai, István; Bényei, Attila; Platas-Iglesias, Carlos; Purgel, Mihály; Horváth, Gábor L; Zékány, László; Tircsó, Gyula; Tóth, Imre

2015-06-01

The X-ray structure of {C(NH2)3}[Tl(dota)]·H2O shows that the Tl(3+) ion is deeply buried in the macrocyclic cavity of the dota(4-) ligand (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate) with average Tl-N and Tl-O distances of 2.464 and 2.365 Å, respectively. The metal ion is directly coordinated to the eight donor atoms of the ligand, which results in a twisted square antiprismatic (TSAP') coordination around Tl(3+). A multinuclear (1)H, (13)C, and (205)Tl NMR study combined with DFT calculations confirmed the TSAP' structure of the complex in aqueous solution, which exists as the Λ(λλλλ)/Δ(δδδδ) enantiomeric pair. (205)Tl NMR spectroscopy allowed the protonation constant associated with the protonation of the complex according to [Tl(dota)](-) + H(+) ⇆ [Tl(Hdota)] to be determined, which turned out to be pK(H)Tl(dota) = 1.4 ± 0.1. [Tl(dota)](-) does not react with Br(-), even when using an excess of the anion, but it forms a weak mixed complex with cyanide, [Tl(dota)](-) + CN(-) ⇆ [Tl(dota)(CN)](2-), with an equilibrium constant of Kmix = 6.0 ± 0.8. The dissociation of the [Tl(dota)](-) complex was determined by UV-vis spectrophotometry under acidic conditions using a large excess of Br(-), and it was found to follow proton-assisted kinetics and to take place very slowly (∼10 days), even in 1 M HClO4, with the estimated half-life of the process being in the 10(9) h range at neutral pH. The solution dynamics of [Tl(dota)](-) were investigated using (13)C NMR spectroscopy and DFT calculations. The (13)C NMR spectra recorded at low temperature (272 K) point to C4 symmetry of the complex in solution, which averages to C4v as the temperature increases. This dynamic behavior was attributed to the Λ(λλλλ) ↔ Δ(δδδδ) enantiomerization process, which involves both the inversion of the macrocyclic unit and the rotation of the pendant arms. According to our calculations, the arm-rotation process limits the Λ(λλλλ) ↔ �

Virtual libraries of tetrapyrrole macrocycles. Combinatorics, isomers, product distributions, and data mining.

Science.gov (United States)

Taniguchi, Masahiko; Du, Hai; Lindsey, Jonathan S

2011-09-26

A software program (PorphyrinViLiGe) has been developed to enumerate the type and relative amounts of substituted tetrapyrrole macrocycles in a virtual library formed by one of four different classes of reactions. The classes include (1) 4-fold reaction of n disubstituted heterocycles (e.g., pyrroles or diiminoisoindolines) to form β-substituted porphyrins, β-substituted tetraazaporphyrins, or α- or β-substituted phthalocyanines; (2) combination of m aminoketones and n diones to form m × n pyrroles, which upon 4-fold reaction give β-substituted porphyrins; (3) derivatization of an 8-point tetrapyrrole scaffold with n reagents, and (4) 4-fold reaction of n aldehydes and pyrrole to form meso-substituted porphyrins. The program accommodates variable ratios of reactants, reversible or irreversible reaction (reaction classes 1 and 2), and degenerate modes of formation. Pólya's theorem (for enumeration of cyclic entities) has also been implemented and provides validation for reaction classes 3 and 4. The output includes the number and identity of distinct reaction-accessible substituent combinations, the number and identity of isomers thereof, and the theoretical mass spectrum. Provisions for data mining enable assessment of the number of products having a chosen pattern of substituents. Examples include derivatization of an octa-substituted phthalocyanine with eight reagents to afford a library of 2,099,728 members (yet only 6435 distinct substituent combinations) and reversible reaction of six distinct disubstituted pyrroles to afford 2649 members (yet only 126 distinct substituent combinations). In general, libraries of substituted tetrapyrrole macrocycles occupy a synthetically accessible region of chemical space that is rich in isomers (>99% or 95% for the two examples, respectively).

Macrocyclic peptide inhibitors for the protein-protein interaction of Zaire Ebola virus protein 24 and karyopherin alpha 5.

Science.gov (United States)

Song, Xiao; Lu, Lu-Yi; Passioura, Toby; Suga, Hiroaki

2017-06-21

Ebola virus infection leads to severe hemorrhagic fever in human and non-human primates with an average case fatality rate of 50%. To date, numerous potential therapies are in development, but FDA-approved drugs or vaccines are yet unavailable. Ebola viral protein 24 (VP24) is a multifunctional protein that plays critical roles in the pathogenesis of Ebola virus infection, e.g. innate immune suppression by blocking the interaction between KPNA and PY-STAT1. Here we report macrocyclic peptide inhibitors of the VP24-KPNA5 protein-protein interaction (PPI) by means of the RaPID (Random non-standard Peptides Integrated Discovery) system. These macrocyclic peptides showed remarkably high affinity to recombinant Zaire Ebola virus VP24 (eVP24), with a dissociation constant in the single digit nanomolar range, and could also successfully disrupt the eVP24-KPNA interaction. This work provides for the first time a chemical probe capable of modulating this PPI interaction and is the starting point for the development of unique anti-viral drugs against the Ebola virus.

Selective Extraction of Perrhenate and Pertechnetate by New Macrocyclic Compounds

International Nuclear Information System (INIS)

Paviet-Hartmann, Patricia; Horkley, Jared; Wolfrom, Earle; Pak, Joshua

2008-01-01

The long half-life of technetium-99 and its ability to form an anionic species makes it a major concern when considering long-term disposal of high-level radioactive waste. Furthermore, as its most stable species in the environment, the pertechnetate ion, TcO 4 - is highly mobile and is considered as a long-term hazard in nuclear waste disposal. There is a need for the development of new extractant systems, such as systems based on crown ethers that may serve to selectively extract and separate this long lived radionuclide from different streams for potential industrial application. In this paper, we are reporting the design and synthesis of new macrocyclic compounds to selectively extract technetium and rhenium from complex mixtures. Preliminary tests performed for the selective extraction of pertechnetate and perrhenate are presented. (authors)

Spherical Torus Center Stack Design

International Nuclear Information System (INIS)

C. Neumeyer; P. Heitzenroeder; C. Kessel; M. Ono; M. Peng; J. Schmidt; R. Woolley; I. Zatz

2002-01-01

The low aspect ratio spherical torus (ST) configuration requires that the center stack design be optimized within a limited available space, using materials within their established allowables. This paper presents center stack design methods developed by the National Spherical Torus Experiment (NSTX) Project Team during the initial design of NSTX, and more recently for studies of a possible next-step ST (NSST) device

The untyped stack calculus and Bohm's theorem

Directory of Open Access Journals (Sweden)

Alberto Carraro

2013-03-01

Full Text Available The stack calculus is a functional language in which is in a Curry-Howard correspondence with classical logic. It enjoys confluence but, as well as Parigot's lambda-mu, does not admit the Bohm Theorem, typical of the lambda-calculus. We present a simple extension of stack calculus which is for the stack calculus what Saurin's Lambda-mu is for lambda-mu.

Full Piezoelectric Multilayer-Stacked Hybrid Actuation/Transduction Systems

Science.gov (United States)

Su, Ji; Jiang, Xiaoning; Zu, Tian-Bing

2011-01-01

The Stacked HYBATS (Hybrid Actuation/Transduction system) demonstrates significantly enhanced electromechanical performance by using the cooperative contributions of the electromechanical responses of multilayer, stacked negative strain components and positive strain components. Both experimental and theoretical studies indicate that, for Stacked HYBATS, the displacement is over three times that of a same-sized conventional flextensional actuator/transducer. The coupled resonance mode between positive strain and negative strain components of Stacked HYBATS is much stronger than the resonance of a single element actuation only when the effective lengths of the two kinds of elements match each other. Compared with the previously invented hybrid actuation system (HYBAS), the multilayer Stacked HYBATS can be designed to provide high mechanical load capability, low voltage driving, and a highly effective piezoelectric constant. The negative strain component will contract, and the positive strain component will expand in the length directions when an electric field is applied on the device. The interaction between the two elements makes an enhanced motion along the Z direction for Stacked-HYBATS. In order to dominate the dynamic length of Stacked-HYBATS by the negative strain component, the area of the cross-section for the negative strain component will be much larger than the total cross-section areas of the two positive strain components. The transverse strain is negative and longitudinal strain positive in inorganic materials, such as ceramics/single crystals. Different piezoelectric multilayer stack configurations can make a piezoelectric ceramic/single-crystal multilayer stack exhibit negative strain or positive strain at a certain direction without increasing the applied voltage. The difference of this innovation from the HYBAS is that all the elements can be made from one-of-a-kind materials. Stacked HYBATS can provide an extremely effective piezoelectric

The coordination chemistry of macrocyclic ligands II

International Nuclear Information System (INIS)

Klimes, J.; Knoechel, A.; Rudolph, G.

1977-01-01

Compounds of UO 2 (NO 3 ) 2 .6H 2 0 or Th(NO 3 ) 4 .5H 2 0 with five selected crown ethers were prepared according to the method described in Knoeckel et al., Inorg.Nucl.Chem.Lett.; 11:787 (1975). The products were characterized by chemical analysis, NMR, IR and Raman spectroscopy. The results are analyzed and discussed. It is shown that the NO 3 groups remain free after combination, and the H 2 0 groups form the bonds to the polyether. It is concluded that the polyether molecule is attached to two units of UO 2 (NO 3 ) 2 .2H 2 0 (or Th(NO 3 ) 4 .3H 2 0), one each side of the polyether. This would be contrary to the assumption in previous publications, that the U0 2 2+ and Th 4+ ions were coordinated inside the macrocyclic ligand structure. The present hypothesis, however, agrees with a recently published x-ray structure for the uranium compound. In view of the new proposed structure it is suggested that the compounds should be regarded as adducts rather than complexes. (U.K.)

Simple Stacking Methods for Silicon Micro Fuel Cells

Directory of Open Access Journals (Sweden)

Gianmario Scotti

2014-08-01

Full Text Available We present two simple methods, with parallel and serial gas flows, for the stacking of microfabricated silicon fuel cells with integrated current collectors, flow fields and gas diffusion layers. The gas diffusion layer is implemented using black silicon. In the two stacking methods proposed in this work, the fluidic apertures and gas flow topology are rotationally symmetric and enable us to stack fuel cells without an increase in the number of electrical or fluidic ports or interconnects. Thanks to this simplicity and the structural compactness of each cell, the obtained stacks are very thin (~1.6 mm for a two-cell stack. We have fabricated two-cell stacks with two different gas flow topologies and obtained an open-circuit voltage (OCV of 1.6 V and a power density of 63 mW·cm−2, proving the viability of the design.

Open stack thermal battery tests

Energy Technology Data Exchange (ETDEWEB)

Long, Kevin N. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Roberts, Christine C. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Grillet, Anne M. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Headley, Alexander J. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Fenton, Kyle [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Wong, Dennis [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Ingersoll, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

2017-04-17

We present selected results from a series of Open Stack thermal battery tests performed in FY14 and FY15 and discuss our findings. These tests were meant to provide validation data for the comprehensive thermal battery simulation tools currently under development in Sierra/Aria under known conditions compared with as-manufactured batteries. We are able to satisfy this original objective in the present study for some test conditions. Measurements from each test include: nominal stack pressure (axial stress) vs. time in the cold state and during battery ignition, battery voltage vs. time against a prescribed current draw with periodic pulses, and images transverse to the battery axis from which cell displacements are computed. Six battery configurations were evaluated: 3, 5, and 10 cell stacks sandwiched between 4 layers of the materials used for axial thermal insulation, either Fiberfrax Board or MinK. In addition to the results from 3, 5, and 10 cell stacks with either in-line Fiberfrax Board or MinK insulation, a series of cell-free “control” tests were performed that show the inherent settling and stress relaxation based on the interaction between the insulation and heat pellets alone.

Adding large EM stack support

KAUST Repository

Holst, Glendon

2016-12-01

Serial section electron microscopy (SSEM) image stacks generated using high throughput microscopy techniques are an integral tool for investigating brain connectivity and cell morphology. FIB or 3View scanning electron microscopes easily generate gigabytes of data. In order to produce analyzable 3D dataset from the imaged volumes, efficient and reliable image segmentation is crucial. Classical manual approaches to segmentation are time consuming and labour intensive. Semiautomatic seeded watershed segmentation algorithms, such as those implemented by ilastik image processing software, are a very powerful alternative, substantially speeding up segmentation times. We have used ilastik effectively for small EM stacks – on a laptop, no less; however, ilastik was unable to carve the large EM stacks we needed to segment because its memory requirements grew too large – even for the biggest workstations we had available. For this reason, we refactored the carving module of ilastik to scale it up to large EM stacks on large workstations, and tested its efficiency. We modified the carving module, building on existing blockwise processing functionality to process data in manageable chunks that can fit within RAM (main memory). We review this refactoring work, highlighting the software architecture, design choices, modifications, and issues encountered.

Laser pulse stacking method

Science.gov (United States)

Moses, E.I.

1992-12-01

A laser pulse stacking method is disclosed. A problem with the prior art has been the generation of a series of laser beam pulses where the outer and inner regions of the beams are generated so as to form radially non-synchronous pulses. Such pulses thus have a non-uniform cross-sectional area with respect to the outer and inner edges of the pulses. The present invention provides a solution by combining the temporally non-uniform pulses in a stacking effect to thus provide a more uniform temporal synchronism over the beam diameter. 2 figs.

Synthesis and optoelectronic properties of a monodispersed macrocycle oligomer consisting of three triarylamine units

Energy Technology Data Exchange (ETDEWEB)

Kong, Qinggang, E-mail: gangq0172@163.com [Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, College of Environmental Science and Engineering, Nanjing University of Information Science and Technology, 219 Ningliu Road, Pukou District, Nanjing 210044 (China); Qian, Haiyan, E-mail: qianhaiy@163.com [College of Material Science and Technology, Nanjing University of Technology, 5 Xinmofan Road, Nanjing 210009 (China); Zhou, Yonghui; Li, Jun; Xiao, Huining [Jiangsu Key Laboratory of Atmospheric Environment Monitoring and Pollution Control, College of Environmental Science and Engineering, Nanjing University of Information Science and Technology, 219 Ningliu Road, Pukou District, Nanjing 210044 (China)

2012-08-15

A monodispersed macrocyclic oligomer constructed by three triarylmine units ((TPAT){sub 3}) was designed and readily synthesized from the monomer of 3-(4 Prime -(phenyl(4 Double-Prime -methylphenyl)amino)-phenyl)pentan-3-ol (TPAT) by means of a simple Friedel-Crafts alkylation reaction. The structure of the resultant macrocycle was examined using FT-IR, NMR and MALDI-TOF mass spectroscopy. Compared with 1,10-bis(di-4-tolylaminophenyl) cyclohexane (TAPC) and tri-p-tolylamine (TTA), (TPAT){sub 3} possesses the three-dimensional chair conformation and the higher T{sub g}. In the photoluminescence (PL) spectrum of (TPAT){sub 3} film, there are no excimer emission peaks in the range of 400-550 nm region as those of TAPC and TTA. Besides an EL peak at 386 nm, the single-layer device occured only the 438 nm excimer emission peak, whose intensity increased with the excitation voltage increase. Using 1,3,5-Tris(N-phenylbenzimidazol-2-yl)-benzene (TPBI) as the electron-transporting layer, the resulting double-layer device ITO/(TPAT){sub 3} (40 nm)/TPBI (40 nm)/Mg:Ag (10:1; 50 nm)/Ag (100 nm) only exhibited a 438 nm maximum symmetrical emission peak under an excitation voltage of 14 V. However, as the applied voltage was increased from 14 V to 19 V, the intensity of the symmetrical curve with a 468 nm peak from exciplex emission gets stronger and stronger. In fact, the resultant emission curve was asymmetrical, due to the overlap of two symmetrical curves with 438 nm and 468 nm peaks, respectively. The maximum luminance and luminous efficiency are 2240 cd m{sup -2} at 18.8 V and 1.73 cd A{sup -1} at 1878 cd m{sup -2} (13.9 V). Highlights: Black-Right-Pointing-Pointer The monodispersed macrocyclic oligomer constructed by three triarylamine units was synthesized and characterized. Black-Right-Pointing-Pointer The PL of (TPAT){sub 3} film does not emerge TAPC and TTA's emission peaks of over 400 nm region. Black-Right-Pointing-Pointer The 438 nm emission peak was found from

Levitation characteristics of HTS tape stacks

Energy Technology Data Exchange (ETDEWEB)

Pokrovskiy, S. V.; Ermolaev, Y. S.; Rudnev, I. A. [National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Moscow (Russian Federation)

2015-03-15

Due to the considerable development of the technology of second generation high-temperature superconductors and a significant improvement in their mechanical and transport properties in the last few years it is possible to use HTS tapes in the magnetic levitation systems. The advantages of tapes on a metal substrate as compared with bulk YBCO material primarily in the strength, and the possibility of optimizing the convenience of manufacturing elements of levitation systems. In the present report presents the results of the magnetic levitation force measurements between the stack of HTS tapes containing of tapes and NdFeB permanent magnet in the FC and ZFC regimes. It was found a non- linear dependence of the levitation force from the height of the array of stack in both modes: linear growth at small thickness gives way to flattening and constant at large number of tapes in the stack. Established that the levitation force of stacks comparable to that of bulk samples. The numerical calculations using finite element method showed that without the screening of the applied field the levitation force of the bulk superconductor and the layered superconductor stack with a critical current of tapes increased by the filling factor is exactly the same, and taking into account the screening force slightly different.

Start-Stop Test Procedures on the PEMFC Stack Level

DEFF Research Database (Denmark)

Mitzel, Jens; Nygaard, Frederik; Veltzé, Sune

The test is addressed to investigate the influence on stack durability of a long stop followed by a restart of a stack. Long stop should be defined as a stop in which the anodic compartment is fully filled by air due to stack leakages. In systems, leakage level of the stack is low and time to fil...

SRS reactor stack plume marking tests

International Nuclear Information System (INIS)

Petry, S.F.

1992-03-01

Tests performed in 105-K in 1987 and 1988 demonstrated that the stack plume can successfully be made visible (i.e., marked) by introducing smoke into the stack breech. The ultimate objective of these tests is to provide a means during an emergency evacuation so that an evacuee can readily identify the stack plume and evacuate in the opposite direction, thus minimizing the potential of severe radiation exposure. The EPA has also requested DOE to arrange for more tests to settle a technical question involving the correct calculation of stack downwash. New test canisters were received in 1988 designed to produce more smoke per unit time; however, these canisters have not been evaluated, because normal ventilation conditions have not been reestablished in K Area. Meanwhile, both the authorization and procedure to conduct the tests have expired. The tests can be performed during normal reactor operation. It is recommended that appropriate authorization and procedure approval be obtained to resume testing after K Area restart

Trace interpolation by slant-stack migration

International Nuclear Information System (INIS)

Novotny, M.

1990-01-01

The slant-stack migration formula based on the radon transform is studied with respect to the depth steep Δz of wavefield extrapolation. It can be viewed as a generalized trace-interpolation procedure including wave extrapolation with an arbitrary step Δz. For Δz > 0 the formula yields the familiar plane-wave decomposition, while for Δz > 0 it provides a robust tool for migration transformation of spatially under sampled wavefields. Using the stationary phase method, it is shown that the slant-stack migration formula degenerates into the Rayleigh-Sommerfeld integral in the far-field approximation. Consequently, even a narrow slant-stack gather applied before the diffraction stack can significantly improve the representation of noisy data in the wavefield extrapolation process. The theory is applied to synthetic and field data to perform trace interpolation and dip reject filtration. The data examples presented prove that the radon interpolator works well in the dip range, including waves with mutual stepouts smaller than half the dominant period

Development of Auto-Stacking Warehouse Truck

Directory of Open Access Journals (Sweden)

Kuo-Hsien Hsia

2018-03-01

Full Text Available Warehouse automation is a very important issue for the promotion of traditional industries. For the production of larger and stackable products, it is usually necessary to operate a fork-lifter for the stacking and storage of the products by a skilled person. The general autonomous warehouse-truck does not have the ability of stacking objects. In this paper, we develop a prototype of auto-stacking warehouse-truck that can work without direct operation by a skill person. With command made by an RFID card, the stacker truck can take the packaged product to the warehouse on the prior-planned route and store it in a stacking way in the designated storage area, or deliver the product to the shipping area or into the container from the storage area. It can significantly reduce the manpower requirements of the skilled-person of forklift technician and improve the safety of the warehousing area.

40 CFR 61.44 - Stack sampling.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 8 2010-07-01 2010-07-01 false Stack sampling. 61.44 Section 61.44 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS (CONTINUED) NATIONAL... Firing § 61.44 Stack sampling. (a) Sources subject to § 61.42(b) shall be continuously sampled, during...

SOFC - Manufacture of stacks for test and demonstration related activities, stack and system tests and identification of end user requirements. Final report

Energy Technology Data Exchange (ETDEWEB)

Jacobsen, Joachim; Primdahl, S.; Boegh Elmose, H.; Weineisen, H.; Richter, A.

2008-11-15

The aim of the project was to solve the technical challenges in relation to stack functionality in connection with operation of multi stack assemblies under realistic operating conditions. It was the intention to make a targeted effort with the aim of developing a high performance stack technology suitable for both small and large units. An important part of the project was the testing of stack assemblies up to 10 kW power range with relevant fuel and realistic operation condition in the test facility at HC OErstedvaerket. The manufacturing of stacks in the project was as planned a number of stacks (70 kW) for use in demonstration projects both for single stacks and for multi stack assemblies. The start up of the work on the SOFC test facility at HC OErstedsvaerket (HCV) was delayed due to a late delivery of the unit from the PSO 6385 project. A number of unforeseen events during the project have meant that the SOFC test facility at HCV has not until now been ready for performing tests. The experience gained from the operation of a 20 kW Alpha unit in a co-operation between TOFC and Waertsilae now provides an important contribution to the future multi stack assemblies. The work on identification of end user requirements has resulted in a number of different development priorities for the m-CHP and the Distributed Generation market segments. (au)

A new family of NxOy pyridine-containing macrocycles: synthesis and characterization of their Y(III), Ln(III), Zn(II), and Cd(II) coordination compounds

International Nuclear Information System (INIS)

Lodeiro, C.; Bastida, R.; Bertolo, E.; Rodriguez, A.

2004-01-01

Reaction between 2,6-bis(2-formylphenoxymethyl)pyridine and N,N-bis(3-aminopropyl)methylamine or tris(2-aminoethyl)amine has been used as the starting point for the synthesis of seven oxa-aza macrocyclic ligands, five of them never reported previously. They all feature different pendant arms, which provide a wide range of coordination possibilities. The Schiff base macrocycles L 1 and L 4 and their reduced ligands L 2 and L 5 are derived from 2,6-bis(2-formylphenoxymethyl)pyridine and tris(2-aminoethyl)amine or N,N-bis(3-aminopropyl)methylamine, respectively. The reaction of L 1 with salicylaldehyde forms L 3 , which features an imine bond in the pendant arm. The ligand L 5 has been the precursor for the pendant-armed L 6 and L 7 , by alkylation of the free NH groups with methyl-imidazole or methyl-indole. By a template or a nontemplate approach, we have synthesized different mono- and dinuclear complexes with Y(III), Ln(III), Zn(II), and Cd(II) cations. Both the free macrocyclic ligands and their corresponding metal complexes have been characterized by microanalysis, IR, UV-vis, 1 H and 13 C NMR spectroscopy, FAB mass spectrometry, MS electrospray, and conductivity measurements. (author)

Macrocyclic receptors immobilized to monodisperse porous polymer particles by chemical grafting and physical impregnation for strontium capture: A comparative study

Energy Technology Data Exchange (ETDEWEB)

Song, Yang [Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing (China); Du, Yi [Department of Chemical Engineering, Laboratory for Advanced Materials, Tsinghua University, Beijing (China); Lv, Dachao [Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing (China); Ye, Gang, E-mail: yegang@tsinghua.edu.cn [Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing (China); Wang, Jianchen [Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing (China)

2014-06-01

Graphical abstract: Macrocyclic receptors grafted to monodisperse porous polymer particles for Sr(II) capture. - Highlights: • Synthesis of novel selective Sr adsorbent grafted with macrocyclic receptors. • New monodisperse porous polymer particles used to promote Sr adsorption. • Comparative study and discussion on adsorption behaviour and mechanism. • A chromatographic process proposed for Sr separation in simulated HLLW. - Abstract: Separation of strontium is of great significance for radioactive waste treatment and environmental remediation after nuclear accidents. In this work, a novel class of adsorbent (Crown-g-MPPPs) was synthesized by chemical grafting a macrocyclic ether receptor to monodisperse porous polymer particles (MPPPs) for strontium adsorption. Meanwhile, a counterpart material (Crown@MPPPs) with the receptor molecules immobilized to the MPPPs substrate by physical impregnation was prepared. To investigate how the immobilization manner and distribution of the receptors influence the adsorption ability, a comparative study on the adsorption behaviour of the two materials towards Sr(II) in HNO{sub 3} media was accomplished. Due to the shorter diffusion path and covalently-bonded structure, Crown-g-MPPPs showed faster adsorption kinetics and better stability for cycle use. While Crown@MPPPs had the advantages of facile synthesis and higher adsorption capacity, owing to the absence of conformational constraint to form complexation with Sr(II). Kinetic functions (Lagergren pseudo-first-order/pseudo-second-order functions) and adsorption isotherm models (Langmuir/Freundlich models) were used to fit the experimental data and examine the adsorption mechanism. On this basis, a chromatographic process was proposed by using Crown@MPPPs for an effective separation of Sr(II) (91%) in simulated high level liquid waste (HLLW)

Synthesis of carbon nanotubes from palm oil on stacking and non-stacking substrate by thermal-CVD method

Science.gov (United States)

Robaiah, M.; Rusop, M.; Abdullah, S.; Khusaimi, Z.; Azhan, H.; Fadzlinatul, M. Y.; Salifairus, M. J.; Asli, N. A.

2018-05-01

Palm oil has been used as the carbon source to synthesize carbon nanotubes (CNTs) on silicon substrates using the thermal chemical vapor deposition (CVD) method. Meanwhile, silicon has been applied using two techniques, which are stacked technique and non-stacked technique. The CNTs were grown at the constant time of 30 minutes with various synthesis temperatures of 750 °C, 850 °C and 950 °C. The CNTs were characterized using micro-Raman spectroscopy and field emission scanning electron microscopy (FESEM). It was found that the density, growth rate, diameter and length of the CNTs produced were affected by the synthesis temperature. Moreover, the structure slightly changes were observed between CNTs obtained in SS and NSS. The synthesize temperature of 750 °C was considered as the suitable temperature for the production of CNTs due to low ID/IG ratio, which for stacked is 0.89 and non-stacked are 0.90. The possible explanation for the different morphology of the produced CNTs was also discussed.

Selective Extraction of Perrhenate and Pertechnetate by New Macrocyclic Compounds

Energy Technology Data Exchange (ETDEWEB)

Paviet-Hartmann, Patricia; Horkley, Jared; Wolfrom, Earle [Idaho State University/Idaho National Laboratory, 1776 Science Center Drive, Idaho Falls, ID 83402 (United States); Pak, Joshua [Idaho State University, 921 S. 8th Avenue, Pocatello, ID 83209 (United States)

2008-07-01

The long half-life of technetium-99 and its ability to form an anionic species makes it a major concern when considering long-term disposal of high-level radioactive waste. Furthermore, as its most stable species in the environment, the pertechnetate ion, TcO{sub 4}{sup -} is highly mobile and is considered as a long-term hazard in nuclear waste disposal. There is a need for the development of new extractant systems, such as systems based on crown ethers that may serve to selectively extract and separate this long lived radionuclide from different streams for potential industrial application. In this paper, we are reporting the design and synthesis of new macrocyclic compounds to selectively extract technetium and rhenium from complex mixtures. Preliminary tests performed for the selective extraction of pertechnetate and perrhenate are presented. (authors)

On the "stacking fault" in copper

NARCIS (Netherlands)

Fransens, J.R.; Pleiter, F

2003-01-01

The results of a perturbed gamma-gamma angular correlations experiment on In-111 implanted into a properly cut single crystal of copper show that the defect known in the literature as "stacking fault" is not a planar faulted loop but a stacking fault tetrahedron with a size of 10-50 Angstrom.

Highly selective and sensitive macrocycle-based dinuclear foldamer for fluorometric and colorimetric sensing of citrate in water.

Science.gov (United States)

Rhaman, Md Mhahabubur; Hasan, Mohammad H; Alamgir, Azmain; Xu, Lihua; Powell, Douglas R; Wong, Bryan M; Tandon, Ritesh; Hossain, Md Alamgir

2018-01-10

The selective detection of citrate anions is essential for various biological functions in living systems. A quantitative assessment of citrate is required for the diagnosis of various diseases in the human body; however, it is extremely challenging to develop efficient fluorescence and color-detecting molecular probes for sensing citrate in water. Herein, we report a macrocycle-based dinuclear foldamer (1) assembled with eosin Y (EY) that has been studied for anion binding by fluorescence and colorimetric techniques in water at neutral pH. Results from the fluorescence titrations reveal that the 1·EY ensemble strongly binds citrate anions, showing remarkable selectivity over a wide range of inorganic and carboxylate anions. The addition of citrate anions to the 1·EY adduct led to a large fluorescence enhancement, displaying a detectable color change under both visible and UV light in water up to 2 μmol. The biocompatibility of 1·EY as an intracellular carrier in a biological system was evaluated on primary human foreskin fibroblast (HF) cells, showing an excellent cell viability. The strong binding properties of the ensemble allow it to be used as a highly sensitive, detective probe for biologically relevant citrate anions in various applications.

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.

Numerical model for stack gas diffusion in terrain with buildings. Variations in air flow and gas concentration with additional building near stack

International Nuclear Information System (INIS)

Sada, Koichi; Michioka, Takenobu; Ichikawa, Yoichi; Komiyama, Sumito; Numata, Kunio

2009-01-01

A numerical simulation method for predicting atmospheric flow and stack gas diffusion using a calculation domain of several km around a stack under complex terrain conditions containing buildings has been developed. The turbulence closure technique using a modified k-ε-type model without a hydrostatic approximation was used for flow calculation, and some of the calculation grids near the ground were treated as buildings using a terrain-following coordinate system. Stack gas diffusion was predicted using the Lagrangian particle model, that is, the stack gas was represented by trajectories of released particles. The developed numerical model was applied to a virtual terrain and building conditions in this study prior to the applications of a numerical model for real terrain and building conditions. The height of the additional building (H a ), located about 200 m leeward from the stack, was varied (i.e., H a =0, 20, 30 and 50 m), and its effects on airflow and the concentration of stack gas at a released height of 75 m were calculated. Furthermore, effective stack height, which was used in the safety analysis of atmospheric diffusion for nuclear facilities in Japan, was evaluated from the calculated ground-level concentration of stack gas. The cavity region behind the additional building was calculated, and turbulence near the cavity was observed to decrease when the additional building was present. According to these flow variations with the additional building, tracer gas tended to diffuse to the ground surface rapidly with the additional building at the leeward position of the cavity, and the ground-level stack gas concentration along the plume axis also increased with the height of the additional building. However, the variations in effective stack height with the height of the additional building were relatively small and ranged within several m in this study. (author)

Poly[ n ]catenanes: Synthesis of molecular interlocked chains

Energy Technology Data Exchange (ETDEWEB)

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

2017-11-30

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 (similar to 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 similar to 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+.

Density of oxidation-induced stacking faults in damaged silicon

NARCIS (Netherlands)

Kuper, F.G.; Hosson, J.Th.M. De; Verwey, J.F.

1986-01-01

A model for the relation between density and length of oxidation-induced stacking faults on damaged silicon surfaces is proposed, based on interactions of stacking faults with dislocations and neighboring stacking faults. The model agrees with experiments.

Biomechanical Assessment of the Strength of Volleyball Players in Different Stages of the Training Macrocycle

Directory of Open Access Journals (Sweden)

Śliwa Marcin

2015-09-01

Full Text Available Introduction. In order to help volleyball players achieve superior results, their coaches are constantly seeking new training methods. One of the methods used to improve the effectiveness of the training that is being implemented is conducting tests which make it possible to assess the player’s locomotor system in terms of its motor and biomechanical functions. The aim of the study was to determine the torque of the knee flexor and extensor muscles of volleyball players in three stages of the annual macrocycle.

Sharing programming resources between Bio* projects through remote procedure call and native call stack strategies.

Science.gov (United States)

Prins, Pjotr; Goto, Naohisa; Yates, Andrew; Gautier, Laurent; Willis, Scooter; Fields, Christopher; Katayama, Toshiaki

2012-01-01

Open-source software (OSS) encourages computer programmers to reuse software components written by others. In evolutionary bioinformatics, OSS comes in a broad range of programming languages, including C/C++, Perl, Python, Ruby, Java, and R. To avoid writing the same functionality multiple times for different languages, it is possible to share components by bridging computer languages and Bio* projects, such as BioPerl, Biopython, BioRuby, BioJava, and R/Bioconductor. In this chapter, we compare the two principal approaches for sharing software between different programming languages: either by remote procedure call (RPC) or by sharing a local call stack. RPC provides a language-independent protocol over a network interface; examples are RSOAP and Rserve. The local call stack provides a between-language mapping not over the network interface, but directly in computer memory; examples are R bindings, RPy, and languages sharing the Java Virtual Machine stack. This functionality provides strategies for sharing of software between Bio* projects, which can be exploited more often. Here, we present cross-language examples for sequence translation, and measure throughput of the different options. We compare calling into R through native R, RSOAP, Rserve, and RPy interfaces, with the performance of native BioPerl, Biopython, BioJava, and BioRuby implementations, and with call stack bindings to BioJava and the European Molecular Biology Open Software Suite. In general, call stack approaches outperform native Bio* implementations and these, in turn, outperform RPC-based approaches. To test and compare strategies, we provide a downloadable BioNode image with all examples, tools, and libraries included. The BioNode image can be run on VirtualBox-supported operating systems, including Windows, OSX, and Linux.

High-Density Stacked Ru Nanocrystals for Nonvolatile Memory Application

International Nuclear Information System (INIS)

Ping, Mao; Zhi-Gang, Zhang; Li-Yang, Pan; Jun, Xu; Pei-Yi, Chen

2009-01-01

Stacked ruthenium (Ru) nanocrystals (NCs) are formed by rapid thermal annealing for the whole gate stacks and embedded in memory structure, which is compatible with conventional CMOS technology. Ru NCs with high density (3 × 10 12 cm −2 ), small size (2–4 nm) and good uniformity both in aerial distribution and morphology are formed. Attributed to the higher surface trap density, a memory window of 5.2 V is obtained with stacked Ru NCs in comparison to that of 3.5 V with single-layer samples. The stacked Ru NCs device also exhibits much better retention performance because of Coulomb blockade and vertical uniformity between stacked Ru NCs

Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.

Science.gov (United States)

Jiang, M; Peng, S M; Zhang, H B; Xu, C H; Xiao, H Y; Zhao, F A; Liu, Z J; Zu, X T

2016-02-16

In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs.

Vertical melting of a stack of membranes

Science.gov (United States)

Borelli, M. E. S.; Kleinert, H.; Schakel, A. M. J.

2001-02-01

A stack of tensionless membranes with nonlinear curvature energy and vertical harmonic interaction is studied. At low temperatures, the system forms a lamellar phase. At a critical temperature, the stack disorders vertically in a melting-like transition.

Hydrolyzable tannins of tamaricaceous plants. V. Structures of monomeric-trimeric tannins and cytotoxicity of macrocyclic-type tannins isolated from Tamarix nilotica (1).

Science.gov (United States)

Orabi, Mohamed A A; Taniguchi, Shoko; Sakagami, Hiroshi; Yoshimura, Morio; Yoshida, Takashi; Hatano, Tsutomu

2013-05-24

Three new ellagitannin monomers, nilotinins M5-M7 (1-3), a dimer, nilotinin D10 (4), and a trimer, nilotinin T1 (5), together with three known dimers, hirtellin D (7) and tamarixinins B (8) and C (9), and a trimer, hirtellin T2 (6), were isolated from Tamarix nilotica dried leaves. The structures of the tannins were elucidated by intensive spectroscopic methods and chemical conversions into known tannins. The new trimer (5) is a unique macrocyclic type whose monomeric units are linked together by an isodehydrodigalloyl and two dehydrodigalloyl moieties. Additionally, dimeric and trimeric macrocyclic-type tannins isolated from T. nilotica in this study were assessed for possible cytotoxic activity against four human tumor cell lines. Tumor-selective cytotoxicities of the tested compounds were higher than those of synthetic and natural potent cytotoxic compounds, including polyphenols, and comparable with those of 5-fluorouracil and melphalan.

Slip-stacking Dynamics for High-Power Proton Beams at Fermilab

Energy Technology Data Exchange (ETDEWEB)

Eldred, Jeffrey Scott [Indiana Univ., Bloomington, IN (United States)

2015-12-01

Slip-stacking is a particle accelerator configuration used to store two particle beams with different momenta in the same ring. The two beams are longitudinally focused by two radiofrequency (RF) cavities with a small frequency difference between them. Each beam is synchronized to one RF cavity and perturbed by the other RF cavity. Fermilab uses slip-stacking in the Recycler so as to double the power of the 120 GeV proton beam in the Main Injector. This dissertation investigates the dynamics of slip-stacking beams analytically, numerically and experimentally. In the analytic analysis, I find the general trajectory of stable slip-stacking particles and identify the slip-stacking parametric resonances. In the numerical analysis, I characterize the stable phase-space area and model the particle losses. In particular, I evaluate the impact of upgrading the Fermilab Booster cycle-rate from 15 Hz to 20 Hz as part of the Proton Improvement Plan II (PIP-II). The experimental analysis is used to verify my approach to simulating slip-stacking loss. I design a study for measuring losses from the longitudinal single-particle dynamics of slip-stacking as a function of RF cavity voltage and RF frequency separation. I further propose the installation of a harmonic RF cavity and study the dynamics of this novel slip-stacking configuration. I show the harmonic RF cavity cancels out parametric resonances in slip-stacking, reduces emittance growth during slip-stacking, and dramatically enhances the stable phase-space area. The harmonic cavity is expected to reduce slip-stacking losses to far exceed PIP-II requirements. These results raise the possibility of extending slip-stacking beyond the PIP-II era.

Multilayer Piezoelectric Stack Actuator Characterization

Science.gov (United States)

Sherrit, Stewart; Jones, Christopher M.; Aldrich, Jack B.; Blodget, Chad; Bao, Xioaqi; Badescu, Mircea; Bar-Cohen, Yoseph

2008-01-01

Future NASA missions are increasingly seeking to use actuators for precision positioning to accuracies of the order of fractions of a nanometer. For this purpose, multilayer piezoelectric stacks are being considered as actuators for driving these precision mechanisms. In this study, sets of commercial PZT stacks were tested in various AC and DC conditions at both nominal and extreme temperatures and voltages. AC signal testing included impedance, capacitance and dielectric loss factor of each actuator as a function of the small-signal driving sinusoidal frequency, and the ambient temperature. DC signal testing includes leakage current and displacement as a function of the applied DC voltage. The applied DC voltage was increased to over eight times the manufacturers' specifications to investigate the correlation between leakage current and breakdown voltage. Resonance characterization as a function of temperature was done over a temperature range of -180C to +200C which generally exceeded the manufacturers' specifications. In order to study the lifetime performance of these stacks, five actuators from one manufacturer were driven by a 60volt, 2 kHz sine-wave for ten billion cycles. The tests were performed using a Lab-View controlled automated data acquisition system that monitored the waveform of the stack electrical current and voltage. The measurements included the displacement, impedance, capacitance and leakage current and the analysis of the experimental results will be presented.

Optical properties of helical cylindrical molecular aggregates : the homogeneous limit

NARCIS (Netherlands)

Didraga, C.; Klugkist, J.A.; Knoester, J.

2002-01-01

Using a Frenkel exciton model, we study the optical absorption spectrum and linear and circular dichroism (CD) spectra of cylindrical molecular aggregates. We demonstrate that such aggregates can always be described as a stack of molecular rings with nearest-neighbor rings rotated relative to each

Optical Properties of Helical Cylindrical Molecular Aggregates : The Homogeneous Limit

NARCIS (Netherlands)

Didraga, Cătălin; Klugkist, Joost A.; Knoester, Jasper

2002-01-01

Using a Frenkel exciton model, we study the optical absorption spectrum and linear and circular dichroism (CD) spectra of cylindrical molecular aggregates. We demonstrate that such aggregates can always be described as a stack of molecular rings with nearest-neighbor rings rotated relative to each

Characterization of Piezoelectric Stacks for Space Applications

Science.gov (United States)

Sherrit, Stewart; Jones, Christopher; Aldrich, Jack; Blodget, Chad; Bao, Xiaoqi; Badescu, Mircea; Bar-Cohen, Yoseph

2008-01-01

Future NASA missions are increasingly seeking to actuate mechanisms to precision levels in the nanometer range and below. Co-fired multilayer piezoelectric stacks offer the required actuation precision that is needed for such mechanisms. To obtain performance statistics and determine reliability for extended use, sets of commercial PZT stacks were tested in various AC and DC conditions at both nominal and high temperatures and voltages. In order to study the lifetime performance of these stacks, five actuators were driven sinusoidally for up to ten billion cycles. An automated data acquisition system was developed and implemented to monitor each stack's electrical current and voltage waveforms over the life of the test. As part of the monitoring tests, the displacement, impedance, capacitance and leakage current were measured to assess the operation degradation. This paper presents some of the results of this effort.

Turbostratic stacked CVD graphene for high-performance devices

Science.gov (United States)

Uemura, Kohei; Ikuta, Takashi; Maehashi, Kenzo

2018-03-01

We have fabricated turbostratic stacked graphene with high-transport properties by the repeated transfer of CVD monolayer graphene. The turbostratic stacked CVD graphene exhibited higher carrier mobility and conductivity than CVD monolayer graphene. The electron mobility for the three-layer turbostratic stacked CVD graphene surpassed 10,000 cm2 V-1 s-1 at room temperature, which is five times greater than that for CVD monolayer graphene. The results indicate that the high performance is derived from maintenance of the linear band dispersion, suppression of the carrier scattering, and parallel conduction. Therefore, turbostratic stacked CVD graphene is a superior material for high-performance devices.

OpenStack augstas pieejamības risinājumi

OpenAIRE

Dreiže, Toms

2016-01-01

Šis bakalaura darbs ir pētījums par OpenStack IaaS mākoņpakalpojumu platformu. Tā mērķis ir sniegt ieskatu augstas pieejamības pamatprincipos un OpenStack mākoņpakalpojumu platformas piedāvātajos augstas pieejamības nodrošināšanas risinājumos. Bakalaura darba gaitā ir veikta augsti pieejamas OpenStack trīs mezglu sistēmas uzstādīšana, izmantojot Galera Cluster datubāzu klasteri un HAProxy slodzes līdzsvarotāju. Tika pārbaudīta OpenStack augsta pieejamība, testējot OpenStack Glance komponentes...

Efficiency of Polymer Electrolyte Membrane Fuel Cell Stack

Directory of Open Access Journals (Sweden)

Hans Bosma

2011-08-01

Full Text Available This paper applies a feedforward control of optimal oxygen excess ratio that maximize net power (improve efficiency of a NedStack P8.0-64 PEM fuel cell stack (FCS system. Net powers profile as a function of oxygen excess ratio for some points of operation are analyzed by using FCS model. The relationships between stack current and the corresponding control input voltage that gives an optimal oxygen excess ratio are used to design a feedforward control scheme. The results of this scheme are compared to the results of a feedforward control using a constant oxygen excess ratio. Simulation results show that optimal oxygen excess ratio improves fuel cell performance compared to the results of constant oxygen excess ratio. The same procedures are performed experimentally for the FCS system. The behaviour of the net power of the fuel cell stack with respect to the variation of oxygen excess ratio is analyzed to obtain optimal values. Data of stack current and the corresponding voltage input to the compressor that gives optimal values of oxygen excess ratio are used to develop a feedforward control. Feedforward control based on constant and optimal oxygen excess ratio control, are implemented in the NedStack P8.0-64 PEM fuel cell stack system by using LabVIEW. Implementation results shows that optimal oxygen excess ratio control improves the fuel cell performance compared to the constant oxygen excess ratio control.

Structure-Activity Relationship and Molecular Mechanics Reveal the Importance of Ring Entropy in the Biosynthesis and Activity of a Natural Product.

Science.gov (United States)

Tran, Hai L; Lexa, Katrina W; Julien, Olivier; Young, Travis S; Walsh, Christopher T; Jacobson, Matthew P; Wells, James A

2017-02-22

Macrocycles are appealing drug candidates due to their high affinity, specificity, and favorable pharmacological properties. In this study, we explored the effects of chemical modifications to a natural product macrocycle upon its activity, 3D geometry, and conformational entropy. We chose thiocillin as a model system, a thiopeptide in the ribosomally encoded family of natural products that exhibits potent antimicrobial effects against Gram-positive bacteria. Since thiocillin is derived from a genetically encoded peptide scaffold, site-directed mutagenesis allows for rapid generation of analogues. To understand thiocillin's structure-activity relationship, we generated a site-saturation mutagenesis library covering each position along thiocillin's macrocyclic ring. We report the identification of eight unique compounds more potent than wild-type thiocillin, the best having an 8-fold improvement in potency. Computational modeling of thiocillin's macrocyclic structure revealed a striking requirement for a low-entropy macrocycle for activity. The populated ensembles of the active mutants showed a rigid structure with few adoptable conformations while inactive mutants showed a more flexible macrocycle which is unfavorable for binding. This finding highlights the importance of macrocyclization in combination with rigidifying post-translational modifications to achieve high-potency binding.

Programmable molecular recognition based on the geometry of DNA nanostructures.

Science.gov (United States)

Woo, Sungwook; Rothemund, Paul W K

2011-07-10

From ligand-receptor binding to DNA hybridization, molecular recognition plays a central role in biology. Over the past several decades, chemists have successfully reproduced the exquisite specificity of biomolecular interactions. However, engineering multiple specific interactions in synthetic systems remains difficult. DNA retains its position as the best medium with which to create orthogonal, isoenergetic interactions, based on the complementarity of Watson-Crick binding. Here we show that DNA can be used to create diverse bonds using an entirely different principle: the geometric arrangement of blunt-end stacking interactions. We show that both binary codes and shape complementarity can serve as a basis for such stacking bonds, and explore their specificity, thermodynamics and binding rules. Orthogonal stacking bonds were used to connect five distinct DNA origami. This work, which demonstrates how a single attractive interaction can be developed to create diverse bonds, may guide strategies for molecular recognition in systems beyond DNA nanostructures.

Description of gasket failure in a 7 cell PEMFC stack

Energy Technology Data Exchange (ETDEWEB)

Husar, Attila; Serra, Maria [Institut de Robotica i Informatica Industrial, Parc Tecnologic de Barcelona, Edifici U, C. Llorens i Artigas, 4-6, 2a Planta, 08028 Barcelona (Spain); Kunusch, Cristian [Laboratorio de Electronica Industrial Control e Instrumentacion, Facultad de Ingenieria, UNLP (Argentina)

2007-06-10

This article presents the data and the description of a fuel cell stack that failed due to gasket degradation. The fuel cell under study is a 7 cell stack. The unexpected change in several variables such as temperature, pressure and voltage indicated the possible failure of the stack. The stack was monitored over a 6 h period in which data was collected and consequently analyzed to conclude that the fuel cell stack failed due to a crossover leak on the anode inlet port located on the cathode side gasket of cell 2. This stack failure analysis revealed a series of indicators that could be used by a super visional controller in order to initiate a shutdown procedure. (author)

Size filtering effect in vertical stacks of In(Ga)As/GaAs self-assembled quantum rings

International Nuclear Information System (INIS)

Ouerghui, W.; Melliti, A.; Maaref, M.A.; Martinez-Pastor, J.; Gomis, J.; Granados, D.; Garcia, J.M.

2006-01-01

We present a systematic study of closely In(Ga)As/InAs quantum rings (QRs) grown by molecular beam epitaxy (MBE). Photoluminescence (PL) experiments show a strong filtering effect in the ring being stacked and simultaneous linewidth narrowing for the appropriate layer thickness (thinner thickness). If the spacer thickness is further reduced, a strong coupling between the nanostructures is produced and the signal shifts to low energy

400 W High Temperature PEM Fuel Cell Stack Test

DEFF Research Database (Denmark)

Andreasen, Søren Juhl; Kær, Søren Knudsen

2006-01-01

This work demonstrates the operation of a 30 cell high temperature PEM (HTPEM) fuel cell stack. This prototype stack has been developed at the Institute of Energy Technology, Aalborg University, as a proof-of-concept for a low pressure cathode air cooled HTPEM stack. The membranes used are Celtec...

New lanthanide(III) complexes of chiral nonadendate macrocyclic amine derived from (1R,2R)-1,2-diaminocyclohexane and 2,6-diformyl-4-methylphenol

Energy Technology Data Exchange (ETDEWEB)

Paluch, Marta [Department of Chemistry, University of Wroclaw, 14 F. Joliot-Curie, 50-383 Wroclaw (Poland); Lisowski, Jerzy [Department of Chemistry, University of Wroclaw, 14 F. Joliot-Curie, 50-383 Wroclaw (Poland)], E-mail: jurekl@wchuwr.chem.uni.wroc.pl

2008-02-28

The series of complexes [LnH{sub 4}L(NO{sub 3}){sub 2}](NO{sub 3}){sub 2}.nH{sub 2}O (Ln = La, Ce, Pr, Nd, Gd, Tb, Ho, Er, Tm) of the positively charged protonated form of a chiral macrocyclic amine H{sub 4}L{sup +}, derived from the 3 + 3 condensation product of (1R,2R)-1,2-diaminocyclohexane and 2,6-diformyl-4-methylphenol, have been synthesized. The series of complexes Na{sub x}[LnL](X){sub y}(OH){sub x-y}.n(solv) (X = NO{sup 3-} or Cl{sup -}, and Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu) of the deprotonated anionic form of the ligand, L{sup 3-}, have also been synthesised. The complexes have been characterised by elemental analyses, {sup 1}H NMR and ESI MS spectra. The X-ray crystal structures of the [LaH{sub 4}L(NO{sub 3}){sub 2}](NO{sub 3}){sub 2}.5CH{sub 3}OH and [GdH{sub 4}L(NO{sub 3}){sub 2}](NO{sub 3}){sub 2}.5CH{sub 3}OH complexes have been determined. The two complexes are isostructural, and the protonated macrocycle acts as pentadentate ligand. The Ln(III) ion is bound to three phenolate oxygen atoms and two amine nitrogen atoms of the macrocyclic ligand and its coordination sphere is completed by the two axial bidendate nitrate anions.

Dynamic Model of High Temperature PEM Fuel Cell Stack Temperature

DEFF Research Database (Denmark)

Andreasen, Søren Juhl; Kær, Søren Knudsen

2007-01-01

cathode air cooled 30 cell HTPEM fuel cell stack developed at the Institute of Energy Technology at Aalborg University. This fuel cell stack uses PEMEAS Celtec P-1000 membranes, runs on pure hydrogen in a dead end anode configuration with a purge valve. The cooling of the stack is managed by running......The present work involves the development of a model for predicting the dynamic temperature of a high temperature PEM (HTPEM) fuel cell stack. The model is developed to test different thermal control strategies before implementing them in the actual system. The test system consists of a prototype...... the stack at a high stoichiometric air flow. This is possible because of the PBI fuel cell membranes used, and the very low pressure drop in the stack. The model consists of a discrete thermal model dividing the stack into three parts: inlet, middle and end and predicting the temperatures in these three...

Enhancement of stack ventilation in hot and humid climate using a combination of roof solar collector and vertical stack

Energy Technology Data Exchange (ETDEWEB)

Yusoff, Wardah Fatimah Mohammad; Salleh, Elias [Department of Architecture, Faculty of Design and Architecture, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Adam, Nor Mariah [Department of Mechanical and Manufacturing Engineering, Faculty of Engineering, Universiti Putra Malaysia, 43400 Serdang, Selangor (Malaysia); Sapian, Abdul Razak [Department of Architecture, Kulliyyah of Architecture and Environmental Design, International Islamic University Malaysia, P.O. Box 10, 50728 Kuala Lumpur (Malaysia); Yusof Sulaiman, Mohamad [Solar Energy Research Institute, 3rd Floor, Tun Sri Lanang Library Building, Universiti Kebangsaan Malaysia, 43600 Bangi, Selangor (Malaysia)

2010-10-15

In the hot and humid climate, stack ventilation is inefficient due to small temperature difference between the inside and outside of naturally ventilated buildings. Hence, solar induced ventilation is a feasible alternative in enhancing the stack ventilation. This paper aims to investigate the effectiveness of a proposed solar induced ventilation strategy, which combines a roof solar collector and a vertical stack, in enhancing the stack ventilation performance in the hot and humid climate. The methodology selected for the investigation is physical experimental modelling which was carried out in the actual environment. The results are presented and discussed in terms of two performance variables: air temperature and air velocity. The findings indicate that the proposed strategy is able to enhance the stack ventilation, both in semi-clear sky and overcast sky conditions. The highest air temperature difference between the air inside the stack and the ambient air (T{sub i}-T{sub o}) is achieved in the semi-clear sky condition, which is about 9.9 C (45.8 C-35.9 C). Meanwhile, in the overcast sky condition, the highest air temperature difference (T{sub i}-T{sub o}) is 6.2 C (39.3 C-33.1 C). The experimental results also indicate good agreement with the theoretical results for the glass temperature, the air temperature in the roof solar collector's channel and the absorber temperature. The findings also show that wind has significant effect to the induced air velocity by the proposed strategy. (author)

Learning SaltStack

CERN Document Server

Myers, Colton

2015-01-01

If you are a system administrator who manages multiple servers, then you know how difficult it is to keep your infrastructure in line. If you've been searching for an easier way, this book is for you. No prior experience with SaltStack is required.

Fast principal component analysis for stacking seismic data

Science.gov (United States)

Wu, Juan; Bai, Min

2018-04-01

Stacking seismic data plays an indispensable role in many steps of the seismic data processing and imaging workflow. Optimal stacking of seismic data can help mitigate seismic noise and enhance the principal components to a great extent. Traditional average-based seismic stacking methods cannot obtain optimal performance when the ambient noise is extremely strong. We propose a principal component analysis (PCA) algorithm for stacking seismic data without being sensitive to noise level. Considering the computational bottleneck of the classic PCA algorithm in processing massive seismic data, we propose an efficient PCA algorithm to make the proposed method readily applicable for industrial applications. Two numerically designed examples and one real seismic data are used to demonstrate the performance of the presented method.

Great isotope effects in compounding of sodium isotopes by macrocyclic polyether

International Nuclear Information System (INIS)

Knoechel, A.; Wilken, R.D.

1978-01-01

Isotope effects appear in the compounding of the two sodium isotopes 24 Na + and 22 Na + with macrocyclic polyethers, whose value was determined for the 13 best known polyethers. A radiometric process was used for determining the different half life periods of the nuclides used. To separate the compound and non-compound types, these were distributed between water and chloroform. The isotope ratio in the chloroform phase was compared with the output isotope ratio and the separation facfor determined from this. When using crown ethers, there was enrichment of 24 Na + by a significant amount (large crown ether) up to 3.1 +- 0.4% for 18 crown 6. The remarkably high results can be correlated by Biegeleisen's theory with other chemical conditions. There is a report on the first results of transferring these conditions to the H + /T + system. (orig.) [de

Stacked Heterogeneous Neural Networks for Time Series Forecasting

Directory of Open Access Journals (Sweden)

Florin Leon

2010-01-01

Full Text Available A hybrid model for time series forecasting is proposed. It is a stacked neural network, containing one normal multilayer perceptron with bipolar sigmoid activation functions, and the other with an exponential activation function in the output layer. As shown by the case studies, the proposed stacked hybrid neural model performs well on a variety of benchmark time series. The combination of weights of the two stack components that leads to optimal performance is also studied.

Method for applying a thin film barrier stack to a device with microstructures, and device provided with such a thin film barrier stack

NARCIS (Netherlands)

2005-01-01

A method for applying a thin film barrier stack to a device with microstructures, such as, for instance, an OLED, wherein the thin film barrier stack forms a barrier to at least moisture and oxygen, wherein the stack is built up from a combination of org. and inorg. layers, characterized in that a

Neighbor-Directed Histidine N (s)–Alkylation: A Route to Imidazolium-Containing Phosphopeptide Macrocycles-Biopolymers | Center for Cancer Research

Science.gov (United States)

Our recently discovered, selective, on-resin route to N(s)-alkylated imidazolium-containing histidine residues affords new strategies for peptide mimetic design. In this, we demonstrate the use of this chemistry to prepare a series of macrocyclic phosphopeptides, in which imidazolium groups serve as ring-forming junctions. Interestingly, these cationic moieties subsequently serve to charge-mask the phosphoamino acid group that directed their formation.

Dissociation kinetics of acyclic and macrocyclic polyaminopolycarboxylate complexes of yttrium

International Nuclear Information System (INIS)

Pathak, P.N.; Manchanda, V.K.

2000-01-01

Dissociation kinetics of Y III complexes of a linear as well as two macrocyclic polyaminopolycarboxylates, ethylenediamine diacetic acid (EDDA), 1,7-diaza-4,10,13-trioxacyclopentadecane-N,N'-diacetic acid (K21DA) and 1,10-diaza-4,7,13,16-tetraoxacyclooctadecane-N,N'-diacetic acid (K22DA) have been studied at a constant ionic strength (0.1 M) under varying (H + ) and temperatures. Cu II ion acts as the scavenger of the free ligand. Dissociation rate of Y III -K21DA is insensitive to Cu II and acetate (used as buffer anion) concentrations. Kinetic stability of the three complexes follow the order : Y III -K22DA>Y III -K21DA>Y III -EDDA. Enthalpies of activation for K21DA and K22DA complexes of Y III are also evaluated. Thermodynamic stability constant (log K) for Y III -K22DA complex is 10.81 ± 0.04. (author)

Clinical, biological, and skin histopathologic effects of ionic macrocyclic and nonionic linear gadolinium chelates in a rat model of nephrogenic systemic fibrosis.

Science.gov (United States)

Fretellier, Nathalie; Idée, Jean-Marc; Guerret, Sylviane; Hollenbeck, Claire; Hartmann, Daniel; González, Walter; Robic, Caroline; Port, Marc; Corot, Claire

2011-02-01

the purpose of this study was to compare the clinical, pathologic, and biochemical effects of repeated administrations of ionic macrocyclic or nonionic linear gadolinium chelates (GC) in rats with impaired renal function. rats submitted to subtotal nephrectomy were allocated to single injections of 2.5 mmol/kg of gadodiamide (nonionic linear chelate), nonformulated gadodiamide (ie, without the free ligand caldiamide), gadoterate (ionic macrocyclic chelate), or saline for 5 consecutive days. Blinded semi-quantitative histopathologic and immunohistochemical examinations of the skin were performed, as well as clinical, hematological, and biochemical follow-up. Rats were killed at day 11. Long-term (up to day 32) follow-up of rats was also performed in an auxiliary study. epidermal lesions (ulcerations and scabs) were found in 4 of the 10 rats treated with nonformulated gadodiamide. Two rats survived the study period. Inflammatory signs were observed in this group. No clinical, hematological, or biochemical signs were observed in the saline and gadoterate- or gadodiamide-treated groups. Plasma fibroblast growth factor-23 levels were significantly higher in the gadodiamide group than in the gadoterate group (day 11). Decreased plasma transferrin-bound iron levels were measured in the nonformulated gadodiamide group. Histologic lesions were in the range: nonformulated gadodiamide (superficial epidermal lesions, inflammation, necrosis, and increased cellularity in papillary dermis) > gadodiamide (small superficial epidermal lesions and signs of degradation of collagen fibers in the dermis) > gadoterate (very few pathologic lesions, similar to control rats). repeated administration of the nonionic linear GC gadodiamide to renally impaired rats is associated with more severe histologic lesions and higher FGF-23 plasma levels than the macrocyclic GC gadoterate.

Stack Monitor Operating Experience Review

International Nuclear Information System (INIS)

Cadwallader, L.C.; Bruyere, S.A.

2009-01-01

Stack monitors are used to sense radioactive particulates and gases in effluent air being vented from rooms of nuclear facilities. These monitors record the levels and types of effluents to the environment. This paper presents the results of a stack monitor operating experience review of the U.S. Department of Energy (DOE) Occurrence Reporting and Processing System (ORPS) database records from the past 18 years. Regulations regarding these monitors are briefly described. Operating experiences reported by the U.S. DOE and in engineering literature sources were reviewed to determine the strengths and weaknesses of these monitors. Electrical faults, radiation instrumentation faults, and human errors are the three leading causes of failures. A representative 'all modes' failure rate is 1E-04/hr. Repair time estimates vary from an average repair time of 17.5 hours (with spare parts on hand) to 160 hours (without spare parts on hand). These data should support the use of stack monitors in any nuclear facility, including the National Ignition Facility and the international ITER project.

Study and Development of an OpenStack solution

OpenAIRE

Jorba Brosa, Maria

2014-01-01

Estudi i desenvolupament d'una solució de virtualització amb Openstack. Es farà un especial èmfasi en la part de seguretat. Deployment of a solution based in OpenStack for the creation of an Infrastructure service cloud. Implementación de una solución basada en OpenStack para la creación de una infrastructura de servicios cloud. Implementació d'una solució basada en OpenStack per la creació d'una infrastructura de serveis cloud.

Structural and Molecular Characterization of meso-Substituted Zinc Porphyrins: A DFT Supported Study

Directory of Open Access Journals (Sweden)

Giuseppe Mele

2011-12-01

Full Text Available Structural parameters of a range of over 100 meso-substituted zinc porphyrins were reviewed and compared to show how far the nature of the functional group may affect the interatomic distances and bond angles within the porphyrin core. It was proved that even despite evident deformations of the molecular structure, involving twisting of the porphyrin's central plane, the coupled π-bonding system remains flexible and stable. DFT calculations were applied to a number of selected porphyrins representative for the reviewed compounds to emphasize the relevance of theoretical methods in structural investigations of complex macrocyclic molecular systems. Experimental and DFT-simulated IR spectral data were reported and analyzed in context of the individual molecular features introduced by the meso substituents into the porphyrin moiety base. Raw experimental spectral data, including 1H- and 13C-NMR, UV-Vis, FTIR, XRD, and other relevant physicochemical details have been provided for a specially chosen reference zinc porphyrin functionalized by tert-butylphenyl groups.

Exploring online evolution of network stacks

OpenAIRE

Imai, Pierre

2013-01-01

Network stacks today follow a one-size-fits-all philosophy. They are mostly kept unmodified due to often prohibitive costs of engineering, deploying and administrating customisation of the networking software, with the Internet stack architecture still largely being based on designs and assumptions made for the ARPANET 40 years ago. We venture that heterogeneous and rapidly changing networks of the future require, in order to be successful, run-time self-adaptation mechanisms at different tim...

Radiation damage and life-time evaluation of RBMK graphite stack

Energy Technology Data Exchange (ETDEWEB)

Platonov, P A; Chugunov, O K; Manevsky, V N; Karpukhin, V I [Russian Research Centre Kurchatov Inst., Moscow (Russian Federation). Reactor Material Div.

1996-08-01

At the present time there are 11 NPP units with RBMK reactors in operation in Russia, with the oldest now in operation 22 years. Design life-time of the RBMK-1000 reactor is 30 years. This paper addresses the evaluation of RBMK graphite stack life-time. It is the practice in Russia to evaluate the reliability of the channel reactor graphite stack using at least three criteria: degradation of physical-mechanical properties of graphite, preservation of the graphite brick integrity, and degradation of the graphite stack as a structure. Stack life-time evaluation by different criteria indicates that the most realistic approach may be realized on the basis of the criteria of brick cracking and degradation of the graphite stack as a structure. The RBMK reactor graphite stack life-time depends on its temperature and for different units it may be different. (author). 2 refs, 10 figs.

Vector Fields and Flows on Differentiable Stacks

DEFF Research Database (Denmark)

A. Hepworth, Richard

2009-01-01

This paper introduces the notions of vector field and flow on a general differentiable stack. Our main theorem states that the flow of a vector field on a compact proper differentiable stack exists and is unique up to a uniquely determined 2-cell. This extends the usual result on the existence...... of vector fields....

A high-performance aluminum-feed microfluidic fuel cell stack

Science.gov (United States)

Wang, Yifei; Leung, Dennis Y. C.

2016-12-01

In this paper, a six-cell microfluidic fuel cell (MFC) stack is demonstrated. Low-cost aluminum is fed directly to the stack, which produces hydrogen fuel on site, through the Al-H2O reaction. This design is not only cost-efficient, but also eliminates the need for hydrogen storage. Unlike the conventional MFC stacks which generally require complex electrolyte distribution and management, the present Al-feed MFC stack requires only a single electrolyte stream, flowing successively through individual cells, which is finally utilized for hydrogen generation. In this manner, the whole system is greatly simplified while the operational robustness is also improved. With 2 M sodium hydroxide solution as electrolyte and kitchen foil Al as fuel, the present six-cell stack (in series) exhibits an open circuit voltage of nearly 6 V and a peak power density of 180.6 mWcm-2 at room temperature. In addition, an energy density of 1 Whg-1(Al) is achieved, which is quite high and comparable with its proton exchange membrane-based counterparts. Finally, pumpless operation of the present stack, together with its practical applications are successfully demonstrated, including lightening LED lights, driving an electric fan, and cell phone charging.

Dynamic stack testing and HiL simulation

Energy Technology Data Exchange (ETDEWEB)

Randolf, G. [GRandalytics, Honolulu, HI (United States)

2009-07-01

The applications for fuel cell and stack deployment have changed rapidly over the years, from stationary backup supplies to highly dynamic automotive power systems. As a result, testing must keep up in order to ensure mature products of high quality. A new breed of stack test stations has been designed, based on a newly developed single cell, high dynamic hardware-in-the-loop (HiL) simulator in order to meet the growing demand of realistic fuel cell testing scenarios for aviation and automotive industries. The paper described and illustrated the test station architecture and outline of communication nodes. The paper also described the voltage monitor and presented schematics of voltage monitoring modules. The basic requirements of the architecture that were presented included low latency; flexible communication with simulation targets and other data input/output nodes; scalability to various stack sizes; and, safety and reliability. It was concluded that first tests with the voltage monitoring system not only confirmed the design, high throughput and signal quality, but also suggested another application, namely a stack impedance spectrometer for each individual cell. 1 ref., 3 figs.

Pi-pi Stacking Mediated Cooperative Mechanism for Human Cytochrome P450 3A4

Directory of Open Access Journals (Sweden)

Botao Fa

2015-04-01

Full Text Available Human Cytochrome P450 3A4 (CYP3A4 is an important member of the cytochrome P450 superfamily with responsibility for metabolizing ~50% of clinical drugs. Experimental evidence showed that CYP3A4 can adopt multiple substrates in its active site to form a cooperative binding model, accelerating substrate metabolism efficiency. In the current study, we constructed both normal and cooperative binding models of human CYP3A4 with antifungal drug ketoconazoles (KLN. Molecular dynamics simulation and free energy calculation were then carried out to study the cooperative binding mechanism. Our simulation showed that the second KLN in the cooperative binding model had a positive impact on the first one binding in the active site by two significant pi-pi stacking interactions. The first one was formed by Phe215, functioning to position the first KLN in a favorable orientation in the active site for further metabolism reactions. The second one was contributed by Phe304. This pi-pi stacking was enhanced in the cooperative binding model by the parallel conformation between the aromatic rings in Phe304 and the dioxolan moiety of the first KLN. These findings can provide an atomic insight into the cooperative binding in CYP3A4, revealing a novel pi-pi stacking mechanism for drug-drug interactions.

Development of an Integrated Polymer Microfluidic Stack

International Nuclear Information System (INIS)

Datta, Proyag; Hammacher, Jens; Pease, Mark; Gurung, Sitanshu; Goettert, Jost

2006-01-01

Microfluidic is a field of considerable interest. While significant research has been carried out to develop microfluidic components, very little has been done to integrate the components into a complete working system. We present a flexible modular system platform that addresses the requirements of a complete microfluidic system. A microfluidic stack system is demonstrated with the layers of the stack being modular for specific functions. The stack and accompanying infrastructure provides an attractive platform for users to transition their design concepts into a working microfluidic system quickly with very little effort. The concept is demonstrated by using the system to carry out a chemilumiscence experiment. Details regarding the fabrication, assembly and experimental methods are presented

Thermal stress analysis of a planar SOFC stack

Science.gov (United States)

Lin, Chih-Kuang; Chen, Tsung-Ting; Chyou, Yau-Pin; Chiang, Lieh-Kwang

The aim of this study is, by using finite element analysis (FEA), to characterize the thermal stress distribution in a planar solid oxide fuel cell (SOFC) stack during various stages. The temperature profiles generated by an integrated thermo-electrochemical model were applied to calculate the thermal stress distributions in a multiple-cell SOFC stack by using a three-dimensional (3D) FEA model. The constructed 3D FEA model consists of the complete components used in a practical SOFC stack, including positive electrode-electrolyte-negative electrode (PEN) assembly, interconnect, nickel mesh, and gas-tight glass-ceramic seals. Incorporation of the glass-ceramic sealant, which was never considered in previous studies, into the 3D FEA model would produce more realistic results in thermal stress analysis and enhance the reliability of predicting potential failure locations in an SOFC stack. The effects of stack support condition, viscous behavior of the glass-ceramic sealant, temperature gradient, and thermal expansion mismatch between components were characterized. Modeling results indicated that a change in the support condition at the bottom frame of the SOFC stack would not cause significant changes in thermal stress distribution. Thermal stress distribution did not differ significantly in each unit cell of the multiple-cell stack due to a comparable in-plane temperature profile. By considering the viscous characteristics of the glass-ceramic sealant at temperatures above the glass-transition temperature, relaxation of thermal stresses in the PEN was predicted. The thermal expansion behavior of the metallic interconnect/frame had a greater influence on the thermal stress distribution in the PEN than did that of the glass-ceramic sealant due to the domination of interconnect/frame in the volume of a planar SOFC assembly.

Optimization of hole generation in Ti/CFRP stacks

Science.gov (United States)

Ivanov, Y. N.; Pashkov, A. E.; Chashhin, N. S.

2018-03-01

The article aims to describe methods for improving the surface quality and hole accuracy in Ti/CFRP stacks by optimizing cutting methods and drill geometry. The research is based on the fundamentals of machine building, theory of probability, mathematical statistics, and experiment planning and manufacturing process optimization theories. Statistical processing of experiment data was carried out by means of Statistica 6 and Microsoft Excel 2010. Surface geometry in Ti stacks was analyzed using a Taylor Hobson Form Talysurf i200 Series Profilometer, and in CFRP stacks - using a Bruker ContourGT-Kl Optical Microscope. Hole shapes and sizes were analyzed using a Carl Zeiss CONTURA G2 Measuring machine, temperatures in cutting zones were recorded with a FLIR SC7000 Series Infrared Camera. Models of multivariate analysis of variance were developed. They show effects of drilling modes on surface quality and accuracy of holes in Ti/CFRP stacks. The task of multicriteria drilling process optimization was solved. Optimal cutting technologies which improve performance were developed. Methods for assessing thermal tool and material expansion effects on the accuracy of holes in Ti/CFRP/Ti stacks were developed.

Project W-420 stack monitoring system upgrades

International Nuclear Information System (INIS)

CARPENTER, K.E.

1999-01-01

This project will execute the design, procurement, construction, startup, and turnover activities for upgrades to the stack monitoring system on selected Tank Waste Remediation System (TWRS) ventilation systems. In this plan, the technical, schedule, and cost baselines are identified, and the roles and responsibilities of project participants are defined for managing the Stack Monitoring System Upgrades, Project W-420

Fabrication of high gradient insulators by stack compression

Science.gov (United States)

Harris, John Richardson; Sanders, Dave; Hawkins, Steven Anthony; Norona, Marcelo

2014-04-29

Individual layers of a high gradient insulator (HGI) are first pre-cut to their final dimensions. The pre-cut layers are then stacked to form an assembly that is subsequently pressed into an HGI unit with the desired dimension. The individual layers are stacked, and alignment is maintained, using a sacrificial alignment tube that is removed after the stack is hot pressed. The HGI's are used as high voltage vacuum insulators in energy storage and transmission structures or devices, e.g. in particle accelerators and pulsed power systems.

60Co γ-irradiation effects on electrical properties of a rectifying diode based on a novel macrocyclic Zn octaamide complex

International Nuclear Information System (INIS)

Ocak, Y.S.; Kilicoglu, T.; Topal, G.; Baskan, M.H.

2010-01-01

C 36 H 28 N 12 O 8 ZnCl 2 .9/2H 2 O, Zn-octaamide (ZnOA) macrocyclic compound was synthesized to be used in the fabrication of electronic and photoelectronic devices. The structure of new compound was identified by using 1 H NMR, 13 C NMR, IR, UV-vis and LC-MS spectroscopic methods. The Sn/ZnOA/n-Si/Au structure was engineered by forming a thin macrocyclic organic compound layer on n-Si inorganic substrate and then by evaporating Sn metal on the organic layer. It was seen that the device had a good rectifying behaviour and showed Schottky diode properties. The diode was irradiated under 60 Co γ-source at room temperature. Characteristic parameters of the diode were determined from its current-voltage (I-V) and capacitance voltage (C-V) measurements before and after irradiation. It was observed that γ-irradiation had clear effects on I-V and C-V properties. Also, it was seen that the barrier height, the ideality factor and the series resistance values decreased after the applied radiation, while the saturation current value increased.

Validation of a HT-PEMFC stack for CHP applications

Energy Technology Data Exchange (ETDEWEB)

Pasupathi, S.; Ulleberg, Oe. [Western Cape Univ. (South Africa). HySA Systems, SAIAMC; Bujlo, P. [Western Cape Univ. (South Africa). HySA Systems, SAIAMC; Electrotechnical Institute Wroclaw Division (Poland); Scholta, J. [Centre for Solar Energy and Hydrogen Research (ZSW) (Germany)

2010-07-01

Fuel cell systems are very attractive for stationary co-generation applications as they can produce heat and electricity efficiently in a decentralized and environmentally friendly manner. PEMFC stacks operating at temperatures above 120 C, specifically in the range of 140-180 C, are ideal for co-generation purposes. In this study, preliminary results from a HTPEMFC stack designed for CHP applications is presented and discussed. A short, five-cell, HT-PEMFC stack was assembled with Celtec- P-2100 MEAs and validated in terms of electrical performance. The stack was operated with hydrogen and air at 160 C and the utilization curves for anode and cathode were recorded for a wide range of gas utilization at a current density of 0.52 A/cm{sup 2}. The current voltage characteristic was measured at optimal utilization values at 160 C. A 1kW stack is assembled and is currently being validated for its performance under various operating conditions for use in CHP applications. (orig.)

Routes to a commercially viable PEM fuel cell stack

Energy Technology Data Exchange (ETDEWEB)

Newton, J.; Foster, S.E.; Hodgson, D.; Marrett, A.

2002-07-01

This report describes the results of a project to design and build a 10 kW{sub e} proton exchange membrane fuel cell (PEMFC) stack, including membrane electrode assemblies (MEAs), bipolar plates and stack hardware. The aim was to prove the design concept and to demonstrate functionality by operating the stack at >1 kW{sub e}/L and 500 W/kg for 200 hours operation. The project was extended to include the assembly and testing of two additional 1 kW{sub e} PEMFC stacks based on coated metal components. Low equivalent weight perfluorinated ionomer ion exchange membranes were prepared and were found to give a superior electrochemical performance to commercial materials. A technique to etch various stainless steel grades and control processes was successfully developed and optimised. Coatings for stainless steel and titanium were successfully developed and met the required performance criteria. All PEMFC stack components were selected and designed to enable subsequent commercial manufacture.

Structure of kaolinite and influence of stacking faults: reconciling theory and experiment using inelastic neutron scattering analysis.

Science.gov (United States)

White, Claire E; Kearley, Gordon J; Provis, John L; Riley, Daniel P

2013-05-21

The structure of kaolinite at the atomic level, including the effect of stacking faults, is investigated using inelastic neutron scattering (INS) spectroscopy and density functional theory (DFT) calculations. The vibrational dynamics of the standard crystal structure of kaolinite, calculated using DFT (VASP) with normal mode analysis, gives good agreement with the experimental INS data except for distinct discrepancies, especially for the low frequency modes (200-400 cm(-1)). By generating several types of stacking faults (shifts in the a,b plane for one kaolinite layer relative to the adjacent layer), it is seen that these low frequency modes are affected, specifically through the emergence of longer hydrogen bonds (O-H⋯O) in one of the models corresponding to a stacking fault of -0.3151a - 0.3151b. The small residual disagreement between observed and calculated INS is assigned to quantum effects (which are not taken into account in the DFT calculations), in the form of translational tunneling of the proton in the hydrogen bonds, which lead to a softening of the low frequency modes. DFT-based molecular dynamics simulations show that anharmonicity does not play an important role in the structural dynamics of kaolinite.

Development of the electric utility dispersed use PAFC stack

Energy Technology Data Exchange (ETDEWEB)

Horiuchi, Hiroshi; Kotani, Ikuo [Mitsubishi Electric Co., Kobe (Japan); Morotomi, Isamu [Kansai Electric Power Co., Hyogo (Japan)] [and others

1996-12-31

Kansai Electric Power Co. and Mitsubishi Electric Co. have been developing the electric utility dispersed use PAFC stack operated under the ambient pressure. The new cell design have been developed, so that the large scale cell (1 m{sup 2} size) was adopted for the stack. To confirm the performance and the stability of the 1 m{sup 2} scale cell design, the short stack study had been performed.

Tools for Chemical Biology: New Macrocyclic Compounds from Diversity-Oriented Synthesis and Toward Materials from Silver(I) Acetylides

DEFF Research Database (Denmark)

Madsen, Charlotte Marie

Part I The formation of a library of diverse macrocyclic compounds with different functionalities and ring sizes in a few steps from two easily accessible α,ω-diol building blocks is presented. The building blocks are combined by esteriffcations in four different ways leading to the formation of ...... of uoro-iodoadamantanes. However, overall the results provide a good starting point for the synthesis of new triptycene and adamantane-containing molecules that can interact with carbon nanotubes....

Sport stacking activities in school children's motor skill development.

Science.gov (United States)

Li, Yuhua; Coleman, Diane; Ransdell, Mary; Coleman, Lyndsie; Irwin, Carol

2011-10-01

This study examined the impact of a 12-wk. sport stacking intervention on reaction time (RT), manual dexterity, and hand-eye coordination in elementary school-aged children. 80 Grade 2 students participated in a 15-min. sport stacking practice session every school day for 12 wk., and were tested on psychomotor performance improvement. Tests for choice RT, manual dexterity, and photoelectric rotary pursuit tracking were conducted pre- and post-intervention for both experimental group (n = 36) and the controls (n = 44) who did no sport stacking. Students who had the intervention showed a greater improvement in two-choice RT. No other group difference was found. Such sport stacking activities may facilitate children's central processing and perceptual-motor integration.

Simultaneous stack-gas scrubbing and waste water treatment

Science.gov (United States)

Poradek, J. C.; Collins, D. D.

1980-01-01

Simultaneous treatment of wastewater and S02-laden stack gas make both treatments more efficient and economical. According to results of preliminary tests, solution generated by stack gas scrubbing cycle reduces bacterial content of wastewater. Both processess benefit by sharing concentrations of iron.

Detailed Electrochemical Characterisation of Large SOFC Stacks

DEFF Research Database (Denmark)

Mosbæk, Rasmus Rode; Hjelm, Johan; Barfod, R.

2012-01-01

application of advanced methods for detailed electrochemical characterisation during operation. An operating stack is subject to steep compositional gradients in the gaseous reactant streams, and significant temperature gradients across each cell and across the stack, which makes it a complex system...... Fuel Cell A/S was characterised in detail using electrochemical impedance spectroscopy. An investigation of the optimal geometrical placement of the current probes and voltage probes was carried out in order to minimise measurement errors caused by stray impedances. Unwanted stray impedances...... are particularly problematic at high frequencies. Stray impedances may be caused by mutual inductance and stray capacitance in the geometrical set-up and do not describe the fuel cell. Three different stack geometries were investigated by electrochemical impedance spectroscopy. Impedance measurements were carried...

The Stack-Size of Combinatorial Tries Revisited

Directory of Open Access Journals (Sweden)

Markus E. Nebel

2002-12-01

Full Text Available In the present paper we consider a generalized class of extended binary trees in which leaves are distinguished in order to represent the location of a key within a trie of the same structure. We prove an exact asymptotic equivalent to the average stack-size of trees with α internal nodes and β leaves corresponding to keys; we assume that all trees with the same parameters α and β have the same probability. The assumption of that uniform model is motivated for example by the usage of tries for the compression of blockcodes. Furthermore, we will prove asymptotics for the r-th moments of the stack-size and we will show that a normalized stack-size possesses a theta distribution in the limit.

Hydrophobic, Hydrophilic, and Amphiphilic Polyglycocarbonates with Linear and Macrocyclic Architectures from Bicyclic Glycocarbonates Derived from CO2 and Glucoside

KAUST Repository

Pati, Debasis; Feng, Xiaoshuang; Hadjichristidis, Nikolaos; Gnanou, Yves

2017-01-01

Two bicyclic glycocarbonates were synthesized in five steps from α-methyl-d-glucoside without resorting to phosgene or to its derivatives for the first time. The 4- and 6-positions of glucose were modified to introduce a six-membered carbonate ring, using CO as the carbonylating reagent; the 2- and 3-positions of the same glucoside substrate were first transformed into either methyl or triethylene glycol monomethyl ether groups to protect these positions from undesirable reactions and also to impart hydrophobicity in the first case and hydrophilicity in the second. The polymerization behavior of these bicyclic glycocarbonates was then investigated under different conditions. On the one hand, through ring-opening polymerization of the above monomers, linear polyglycocarbonate homopolymers and diblock copolymers were obtained initiated by p-methylbenzyl alcohol using 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) as catalyst; on the other hand, macrocyclic polyglycocarbonate homopolymers and diblock copolymers were grown using 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) which served as zwitterionic initiator. The various architectures derived were all thoroughly characterized by NMR, GPC, and MALDI-tof and shown to exhibit the expected structure. Finally, the self-assembly of linear and macrocyclic amphiphilic copolyglycocarbonates in water was investigated and characterized by cryo-TEM.

Hydrophobic, Hydrophilic, and Amphiphilic Polyglycocarbonates with Linear and Macrocyclic Architectures from Bicyclic Glycocarbonates Derived from CO2 and Glucoside

KAUST Repository

Pati, Debasis

2017-02-09

Two bicyclic glycocarbonates were synthesized in five steps from α-methyl-d-glucoside without resorting to phosgene or to its derivatives for the first time. The 4- and 6-positions of glucose were modified to introduce a six-membered carbonate ring, using CO as the carbonylating reagent; the 2- and 3-positions of the same glucoside substrate were first transformed into either methyl or triethylene glycol monomethyl ether groups to protect these positions from undesirable reactions and also to impart hydrophobicity in the first case and hydrophilicity in the second. The polymerization behavior of these bicyclic glycocarbonates was then investigated under different conditions. On the one hand, through ring-opening polymerization of the above monomers, linear polyglycocarbonate homopolymers and diblock copolymers were obtained initiated by p-methylbenzyl alcohol using 1,5,7-triazabicyclo[4.4.0]dec-5-ene (TBD) as catalyst; on the other hand, macrocyclic polyglycocarbonate homopolymers and diblock copolymers were grown using 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) which served as zwitterionic initiator. The various architectures derived were all thoroughly characterized by NMR, GPC, and MALDI-tof and shown to exhibit the expected structure. Finally, the self-assembly of linear and macrocyclic amphiphilic copolyglycocarbonates in water was investigated and characterized by cryo-TEM.

Crystallite size effects in stacking faulted nickel hydroxide and its electrochemical behaviour

International Nuclear Information System (INIS)

Ramesh, T.N.

2009-01-01

β-Nickel hydroxide comprises a long range periodic arrangement of atoms with a stacking sequence of AC AC AC-having an ideal composition Ni(OH) 2 . Variation in the preparative conditions can lead to the changes in the stacking sequence (AC AC BA CB AC AC or AC AC AB AC AC). This type of variation in stacking sequence can result in the formation of stacking fault in nickel hydroxide. The stability of the stacking fault depends on the free energy content of the sample. Stacking faults in nickel hydroxide is essential for better electrochemical activity. Also there are reports correlating particle size to the better electrochemical activity. Here we present the effect of crystallite size on the stacking faulted nickel hydroxide samples. The electrochemical performance of stacking faulted nickel hydroxide with small crystallite size exchanges 0.8e/Ni, while the samples with larger crystallite size exchange 0.4e/Ni. Hence a right combination of crystallite size and stacking fault content has to be controlled for good electrochemical activity of nickel hydroxide

Electrochemical Detection in Stacked Paper Networks.

Science.gov (United States)

Liu, Xiyuan; Lillehoj, Peter B

2015-08-01

Paper-based electrochemical biosensors are a promising technology that enables rapid, quantitative measurements on an inexpensive platform. However, the control of liquids in paper networks is generally limited to a single sample delivery step. Here, we propose a simple method to automate the loading and delivery of liquid samples to sensing electrodes on paper networks by stacking multiple layers of paper. Using these stacked paper devices (SPDs), we demonstrate a unique strategy to fully immerse planar electrodes by aqueous liquids via capillary flow. Amperometric measurements of xanthine oxidase revealed that electrochemical sensors on four-layer SPDs generated detection signals up to 75% higher compared with those on single-layer paper devices. Furthermore, measurements could be performed with minimal user involvement and completed within 30 min. Due to its simplicity, enhanced automation, and capability for quantitative measurements, stacked paper electrochemical biosensors can be useful tools for point-of-care testing in resource-limited settings. © 2015 Society for Laboratory Automation and Screening.

Microscale Synthesis, Reactions, and (Super 1)H NMR Spectroscopic Investigations of Square Planar Macrocyclic, Tetramido-N Co(III) Complexes Relevant to Green Chemistry

Science.gov (United States)

Watson, Tanya T.; Uffelman, Erich S.; Lee, Daniel W., III; Doherty, Jonathan R.; Schulze, Carl; Burke, Amy L.; Bonnema, Kristen, R.

2004-01-01

The microscale preparation, characterization, and reactivity of a square planar Co(III) complex that has grown out of a program to introduce experiments of relevance to green chemistry into the undergraduate curriculum is presented. The given experiments illustrate the remarkable redox and aqueous acid-base stability that make the macrocycles very…

Stacking fault tetrahedron induced plasticity in copper single crystal

Energy Technology Data Exchange (ETDEWEB)

Zhang, Liang, E-mail: lz592@uowmail.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Lu, Cheng, E-mail: chenglu@uow.edu.au [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Tieu, Kiet; Su, Lihong; Zhao, Xing [School of Mechanical, Materials and Mechatronic Engineering, University of Wollongong, Wollongong, NSW 2522 (Australia); Pei, Linqing [Department of Mechanical Engineering, Chongqing University, Chongqing 400044 (China)

2017-01-05

Stacking fault tetrahedron (SFT) is the most common type of vacancy clustered defects in fcc metals and alloys, and can play an important role in the mechanical properties of metallic materials. In this study, molecular dynamics (MD) simulations were carried out to investigate the incipience of plasticity and the underlying atomic mechanisms in copper single crystals with SFT. Different deformation mechanisms of SFT were reported due to the crystal orientations and loading directions (compression and tension). The results showed that the incipient plasticity in crystals with SFT resulted from the heterogeneous dislocation nucleation from SFT, so the stress required for plastic deformation was less than that needed for perfect single crystals. Three crystal orientations ([1 0 0], [1 1 0] and [1 1 1]) were specified in this study because they can represent most of the typical deformation mechanisms of SFT. MD simulations revealed that the structural transformation of SFT was frequent under the applied loading; a metastable SFT structure and the collapse of SFT were usually observed. The structural transformation resulted in a different reduction of yield stress in compression and tension, and also caused a decreased or reversed compression/tension asymmetry. Compressive stress can result in the unfaulting of Frank loop in some crystal orientations. According to the elastic theory of dislocation, the process of unfaulting was closely related to the size of the dislocation loop and the stacking fault energy.

Solid Oxide Cell and Stack Testing, Safety and Quality Assurance (SOCTESQA)

DEFF Research Database (Denmark)

Auer, C.; Lang, M.; Couturier, K.

2015-01-01

In the EU-funded project “SOCTESQA” partners from Europe and Singapore are working together to develop uniform and industry wide test procedures and protocols for solid oxide cells and stacks SOC cell/stack assembly. New application fields which are based on the operation of the SOC cell/stack as......In the EU-funded project “SOCTESQA” partners from Europe and Singapore are working together to develop uniform and industry wide test procedures and protocols for solid oxide cells and stacks SOC cell/stack assembly. New application fields which are based on the operation of the SOC cell...

Static analysis of worst-case stack cache behavior

DEFF Research Database (Denmark)

Jordan, Alexander; Brandner, Florian; Schoeberl, Martin

2013-01-01

Utilizing a stack cache in a real-time system can aid predictability by avoiding interference that heap memory traffic causes on the data cache. While loads and stores are guaranteed cache hits, explicit operations are responsible for managing the stack cache. The behavior of these operations can......-graph, the worst-case bounds can be efficiently yet precisely determined. Our evaluation using the MiBench benchmark suite shows that only 37% and 21% of potential stack cache operations actually store to and load from memory, respectively. Analysis times are modest, on average running between 0.46s and 1.30s per...

Optimized stacked RADFETs for milli-rad dose measurement

International Nuclear Information System (INIS)

O'Connell, B.; Lane, B.; Mohammadzadeh, A.

1999-01-01

This paper details the improvements in the design of stacked RADFETs for increased radiation sensitivity. The issues of high read-out voltage has been shown to be a draw-back. It is the body (bulk)effect factor that is responsible for the increased overall stack Threshold voltage (V T ), which is greater than the sum of the individual devices V T . From extensive process and device simulation and resultant circuit simulation, modified stack structures have been proposed and designed. New and exciting result of lower initial (pre-irradiation) output voltage as well as increased radiation sensitivity will be presented. (author)

Optoelectronic interconnects for 3D wafer stacks

Science.gov (United States)

Ludwig, David; Carson, John C.; Lome, Louis S.

1996-01-01

Wafer and chip stacking are envisioned as means of providing increased processing power within the small confines of a three-dimensional structure. Optoelectronic devices can play an important role in these dense 3-D processing electronic packages in two ways. In pure electronic processing, optoelectronics can provide a method for increasing the number of input/output communication channels within the layers of the 3-D chip stack. Non-free space communication links allow the density of highly parallel input/output ports to increase dramatically over typical edge bus connections. In hybrid processors, where electronics and optics play a role in defining the computational algorithm, free space communication links are typically utilized for, among other reasons, the increased network link complexity which can be achieved. Free space optical interconnections provide bandwidths and interconnection complexity unobtainable in pure electrical interconnections. Stacked 3-D architectures can provide the electronics real estate and structure to deal with the increased bandwidth and global information provided by free space optical communications. This paper will provide definitions and examples of 3-D stacked architectures in optoelectronics processors. The benefits and issues of these technologies will be discussed.

Study of interfaces and band offsets in TiN/amorphous LaLuO3 gate stacks

KAUST Repository

Mitrovic, Ivona Z.

2011-07-01

TiN/LaLuO3 (LLO) gate stacks formed by molecular beam deposition have been investigated by X-ray photoelectron spectroscopy, medium energy ion scattering, spectroscopic ellipsometry, scanning transmission electron microscopy, electron energy loss spectroscopy and atomic force microscopy. The results indicate an amorphous structure for deposited LLO films. The band offset between the Fermi level of TiN and valence band of LLO is estimated to be 2.65 ± 0.05 eV. A weaker La-O-Lu bond and a prominent Ti2p sub-peak which relates to Ti bond to interstitial oxygen have been identified for an ultra-thin 1.7 nm TiN/3 nm LLO gate stack. The angle-dependent XPS analysis of Si2s spectra as well as shifts of La4d, La3d and Lu4d core levels suggests a silicate-type with Si-rich SiOx LLO/Si interface. Symmetrical valence and conduction band offsets for LLO to Si of 2.2 eV and the bandgap of 5.5 ± 0.1 eV have been derived from the measurements. The band alignment for ultra-thin TiN/LLO gate stack is affected by structural changes. Copyright © 2011 Published by Elsevier B.V. All rights reserved.

Influence of macrocyclic chelators on the targeting properties of (68Ga-labeled synthetic affibody molecules: comparison with (111In-labeled counterparts.

Directory of Open Access Journals (Sweden)

Joanna Strand

Full Text Available Affibody molecules are a class of small (7 kDa non-immunoglobulin scaffold-based affinity proteins, which have demonstrated substantial potential as probes for radionuclide molecular imaging. The use of positron emission tomography (PET would further increase the resolution and quantification accuracy of Affibody-based imaging. The rapid in vivo kinetics of Affibody molecules permit the use of the generator-produced radionuclide (68Ga (T1/2=67.6 min. Earlier studies have demonstrated that the chemical nature of chelators has a substantial influence on the biodistribution properties of Affibody molecules. To determine an optimal labeling approach, the macrocyclic chelators 1,4,7,10-tetraazacylododecane-1,4,7,10-tetraacetic acid (DOTA, 1,4,7-triazacyclononane-N,N,N-triacetic acid (NOTA and 1-(1,3-carboxypropyl-1,4,7- triazacyclononane-4,7-diacetic acid (NODAGA were conjugated to the N-terminus of the synthetic Affibody molecule ZHER2:S1 targeting HER2. Affibody molecules were labeled with (68Ga, and their binding specificity and cellular processing were evaluated. The biodistribution of (68Ga-DOTA-ZHER2:S1, (68Ga-NOTA-ZHER2:S1 and (68Ga-NODAGA-ZHER2:S1, as well as that of their (111In-labeled counterparts, was evaluated in BALB/C nu/nu mice bearing HER2-expressing SKOV3 xenografts. The tumor uptake for (68Ga-DOTA-ZHER2:S1 (17.9 ± 0.7%IA/g was significantly higher than for both (68Ga-NODAGA-ZHER2:S1 (16.13 ± 0.67%IA/g and (68Ga-NOTA-ZHER2:S1 (13 ± 3%IA/g at 2 h after injection. (68Ga-NODAGA-ZHER2:S1 had the highest tumor-to-blood ratio (60 ± 10 in comparison with both (68Ga-DOTA-ZHER2:S1 (28 ± 4 and (68Ga-NOTA-ZHER2:S1 (42 ± 11. The tumor-to-liver ratio was also higher for (68Ga-NODAGA-ZHER2:S1 (7 ± 2 than the DOTA and NOTA conjugates (5.5 ± 0.6 vs.3.3 ± 0.6. The influence of chelator on the biodistribution and targeting properties was less pronounced for (68Ga than for (111In. The results of this study demonstrate that macrocyclic

Reliability analysis and initial requirements for FC systems and stacks

Science.gov (United States)

Åström, K.; Fontell, E.; Virtanen, S.

In the year 2000 Wärtsilä Corporation started an R&D program to develop SOFC systems for CHP applications. The program aims to bring to the market highly efficient, clean and cost competitive fuel cell systems with rated power output in the range of 50-250 kW for distributed generation and marine applications. In the program Wärtsilä focuses on system integration and development. System reliability and availability are key issues determining the competitiveness of the SOFC technology. In Wärtsilä, methods have been implemented for analysing the system in respect to reliability and safety as well as for defining reliability requirements for system components. A fault tree representation is used as the basis for reliability prediction analysis. A dynamic simulation technique has been developed to allow for non-static properties in the fault tree logic modelling. Special emphasis has been placed on reliability analysis of the fuel cell stacks in the system. A method for assessing reliability and critical failure predictability requirements for fuel cell stacks in a system consisting of several stacks has been developed. The method is based on a qualitative model of the stack configuration where each stack can be in a functional, partially failed or critically failed state, each of the states having different failure rates and effects on the system behaviour. The main purpose of the method is to understand the effect of stack reliability, critical failure predictability and operating strategy on the system reliability and availability. An example configuration, consisting of 5 × 5 stacks (series of 5 sets of 5 parallel stacks) is analysed in respect to stack reliability requirements as a function of predictability of critical failures and Weibull shape factor of failure rate distributions.

Development and preliminary experimental study on micro-stacked insulator

International Nuclear Information System (INIS)

Ren Chengyan; Yuan Weiqun; Zhang Dongdong; Yan Ping; Wang Jue

2009-01-01

High gradient insulating technology is one of the key technologies in new type dielectric wall accelerator(DWA). High gradient insulator, namely micro-stacked insulator, was developed and preliminary experimental study was done. Based on the finite element and particle simulating method, surface electric field distribution and electron movement track of micro-stacked insulator were numerated, and then the optimized design proposal was put forward. Using high temperature laminated method, we developed micro-stacked insulator samples which uses exhaustive fluorinated ethylene propylene(FEP) as dielectric layer and stainless steel as metal layer. Preliminary experiment of vacuum surface flashover in nanosecond pulse voltage was done and micro-stacked insulator exhibited favorable vacuum surface flashover performance with flashover field strength of near 180 kV/cm. (authors)

Covalent lanthanide(III) macrocyclic complexes: the bonding nature and optical properties of a promising single antenna molecule.

Science.gov (United States)

Rabanal-León, Walter A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

2014-12-21

The present work is focused on the elucidation of the electronic structure, bonding nature and optical properties of a series of low symmetry (C2) coordination compounds of type [Ln(III)HAM](3+), where "Ln(III)" are the trivalent lanthanide ions: La(3+), Ce(3+), Eu(3+) and Lu(3+), while "HAM" is the neutral six-nitrogen donor macrocyclic ligand [C22N6H26]. This systematic study has been performed in the framework of the Relativistic Density Functional Theory (R-DFT) and also using a multi-reference approach via the Complete Active Space (CAS) wavefunction treatment with the aim of analyzing their ground state and excited state electronic structures as well as electronic correlation. Furthermore, the use of the energy decomposition scheme proposed by Morokuma-Ziegler and the electron localization function (ELF) allows us to characterize the bonding between the lanthanide ions and the macrocyclic ligand, obtaining as a result a dative-covalent interaction. Due to a great deal of lanthanide optical properties and their technological applications, the absorption spectra of this set of coordination compounds were calculated using the time-dependent density functional theory (TD-DFT), where the presence of the intense Ligand to Metal Charge Transfer (LMCT) bands in the ultraviolet and visible region and the inherent f-f electronic transitions in the Near-Infra Red (NIR) region for some lanthanide ions allow us to propose these systems as "single antenna molecules" with potential applications in NIR technologies.

PRECISION COSMOGRAPHY WITH STACKED VOIDS

International Nuclear Information System (INIS)

Lavaux, Guilhem; Wandelt, Benjamin D.

2012-01-01

We present a purely geometrical method for probing the expansion history of the universe from the observation of the shape of stacked voids in spectroscopic redshift surveys. Our method is an Alcock-Paczyński (AP) test based on the average sphericity of voids posited on the local isotropy of the universe. It works by comparing the temporal extent of cosmic voids along the line of sight with their angular, spatial extent. We describe the algorithm that we use to detect and stack voids in redshift shells on the light cone and test it on mock light cones produced from N-body simulations. We establish a robust statistical model for estimating the average stretching of voids in redshift space and quantify the contamination by peculiar velocities. Finally, assuming that the void statistics that we derive from N-body simulations is preserved when considering galaxy surveys, we assess the capability of this approach to constrain dark energy parameters. We report this assessment in terms of the figure of merit (FoM) of the dark energy task force and in particular of the proposed Euclid mission which is particularly suited for this technique since it is a spectroscopic survey. The FoM due to stacked voids from the Euclid wide survey may double that of all other dark energy probes derived from Euclid data alone (combined with Planck priors). In particular, voids seem to outperform baryon acoustic oscillations by an order of magnitude. This result is consistent with simple estimates based on mode counting. The AP test based on stacked voids may be a significant addition to the portfolio of major dark energy probes and its potentialities must be studied in detail.

Effect of flow parameters on flare stack generator noise

International Nuclear Information System (INIS)

Dinn, T.S.

1998-01-01

The SoundPLAN Computer Noise Model was used to determine the general effect of flare noise in a community adjacent to a petrochemical plant. Tests were conducted to determine the effect of process flow conditions and the pulsating flame on the flare stack generator noise from both a refinery flare and process flare. Flaring under normal plant operations, the flaring of fuel gas and the flaring of hydrogen were the three conditions that were tested. It was shown that the steam flow rate was the determining factor in the flare stack generated noise. Variations in the water seal level in the flare line surge tank increased or decreased the gas flowrate, which resulted in a pulsating flame. The period and amplitude of the pulsating noise from the flare stacks was determined by measuring several parameters. Flare stack noise oscillations were found to be greater for the process flare than for the refinery flare stack. It was suggested that minimizing the amount of steam fed to the flare and improving the burner design would minimize noise. 2 tabs., 6 figs

Stack Parameters Effect on the Performance of Anharmonic Resonator Thermoacoustic Heat Engine

KAUST Repository

Nouh, Mostafa A.

2014-01-01

A thermoacoustic heat engine (TAHE) converts heat into acoustic power with no moving parts. It exhibits several advantages over traditional engines, such as simple design, stable functionality, and environment-friendly working gas. In order to further improve the performance of TAHE, stack parameters need to be optimized. Stack\\'s position, length and plate spacing are the three main parameters that have been investigated in this study. Stack\\'s position dictates both the efficiency and the maximum produced acoustic power of the heat engine. Positioning the stack closer to the pressure anti-node might ensure high efficiency on the expense of the maximum produced acoustic power. It is noticed that the TAHE efficiency can further be improved by spacing the plates of the stack at a value of 2.4 of the thermal penetration depth, δk . Changes in the stack length will not affect the efficiency much as long as the temperature gradient across the stack, as a ratio of the critical temperature gradient ψ is more than 1. Upon interpreting the effect of these variations, attempts are made towards reaching the engine\\'s most powerful operating point.

Progress of MCFC stack technology at Toshiba

Energy Technology Data Exchange (ETDEWEB)

Hori, M.; Hayashi, T.; Shimizu, Y. [Toshiba Corp., Tokyo (Japan)

1996-12-31

Toshiba is working on the development of MCFC stack technology; improvement of cell characteristics, and establishment of separator technology. For the cell technology, Toshiba has concentrated on both the restraints of NiO cathode dissolution and electrolyte loss from cells, which are the critical issues to extend cell life in MCFC, and great progress has been made. On the other hand, recognizing that the separator is one of key elements in accomplishing reliable and cost-competitive MCFC stacks, Toshiba has been accelerating the technology establishment and verification of an advanced type separator. A sub-scale stack with such a separator was provided for an electric generating test, and has been operated for more than 10,000 hours. This paper presents several topics obtained through the technical activities in the MCFC field at Toshiba.

Calculation of tritium release from reactor's stack

International Nuclear Information System (INIS)

Akhadi, M.

1996-01-01

Method for calculation of tritium release from nuclear to environment has been discussed. Part of gas effluent contain tritium in form of HTO vapor released from reactor's stack was sampled using silica-gel. The silica-gel was put in the water to withdraw HTO vapor absorbed by silica-gel. Tritium concentration in the water was measured by liquid scintillation counter of Aloka LSC-703. Tritium concentration in the gas effluent and total release of tritium from reactor's stack during certain interval time were calculated using simple mathematic formula. This method has examined for calculation of tritium release from JRR-3M's stack of JAERI, Japan. From the calculation it was obtained the value of tritium release as much as 4.63 x 10 11 Bq during one month. (author)

Templated synthesis of cyclic [4]rotaxanes consisting of two stiff rods threaded through two bis-macrocycles with a large and rigid central plate as spacer.

Science.gov (United States)

Collin, Jean-Paul; Durola, Fabien; Frey, Julien; Heitz, Valérie; Reviriego, Felipe; Sauvage, Jean-Pierre; Trolez, Yann; Rissanen, Kari

2010-05-19

Two related cyclic [4]rotaxanes consisting of double macrocycles and rigid rods incorporating two bidentate chelates have each been prepared in high yield. The first step is a multigathering and threading reaction driven by coordination of two different bidentate chelates (part of either the rings or the rods) to each copper(I) center so as to afford the desired precursor. In both cases, the assembly step is done under very mild conditions, and it is quantitative. The second key reaction is the stopper-attaching reaction, based on click chemistry. Even if the quadruple stoppering reaction is not quantitative, it is relatively high-yielding (60% and 95%), and the copper-driven assembly process is carried out at room temperature without any aggressive reagent. The final copper-complexed [4]rotaxanes obtained contain two aromatic plates roughly parallel to one another located at the center of each bis-macrocycle. In the most promising case in terms of host-guest properties, the plates are zinc(II) porphyrins of the tetra-aryl series. The compounds have been fully characterized by various spectroscopic techniques ((1)H NMR, mass spectrometry, and electronic absorption spectroscopy). Unexpectedly, the copper-complexed porphyrinic [4]rotaxane could be crystallized as its 4PF(6)(-) salt to afford X-ray quality crystals. The structure obtained is in perfect agreement with the postulated chemical structure of the compound. It is particularly attractive in terms of symmetry and molecular aesthetics. The distance between the zinc atoms of the two porphyrins is 8.673 A, which is sufficient to allow insertion between the two porphyrinic plates of small ditopic basic substrates able to interact with the central porphyrinic Zn atoms. This prediction has been confirmed by absorption spectroscopy measurements in the presence of various organic substrates. However, large substrates cannot be introduced in the corresponding recognition site and are thus complexed mostly in an exo

LAB3 Cosmic Ray Test Stand Analysis of Steel Stack Supports

International Nuclear Information System (INIS)

Cease, H.

1998-01-01

A cosmic ray test stand is being constructed at Lab 3. The stand consists of two stacks of steel plates one resting on top of the other. The top stack is composed of 6 plates of steel making an overall stack size of 34.5-inch x 40-inch x 99-inch. The bottom stack also has 6 layers of plate making an overall size of approximately 49.5-inch x 82-inch x 99-inch. The bottom stack is supported with three support legs. See drawing 3823.000ME-900428 for the individual plate orientation. The minimum support leg size and necessary welds between plates are determined.

Nonlinearly stacked low noise turbofan stator

Science.gov (United States)

Schuster, William B. (Inventor); Nolcheff, Nick A. (Inventor); Gunaraj, John A. (Inventor); Kontos, Karen B. (Inventor); Weir, Donald S. (Inventor)

2009-01-01

A nonlinearly stacked low noise turbofan stator vane having a characteristic curve that is characterized by a nonlinear sweep and a nonlinear lean is provided. The stator is in an axial fan or compressor turbomachinery stage that is comprised of a collection of vanes whose highly three-dimensional shape is selected to reduce rotor-stator and rotor-strut interaction noise while maintaining the aerodynamic and mechanical performance of the vane. The nonlinearly stacked low noise turbofan stator vane reduces noise associated with the fan stage of turbomachinery to improve environmental compatibility.

A complete absorption mechanism of stacking fault tetrahedron by screw dislocation in copper

International Nuclear Information System (INIS)

Fan, Haidong; Wang, Qingyuan

2013-01-01

It was frequently observed in experiments that stacking fault tetrahedron (SFT) can be completely absorbed by dislocation and generate defect-free channels in irradiated materials, but the mechanism is still open. In this paper, molecular dynamics (MD) was used to explore the dislocation mechanism of reaction between SFT and screw dislocation in copper. Our computational results reveal that, at high temperature, the SFT is completely absorbed by screw dislocation with the help of Lomer–Cottrell (LC) lock transforming into Lomer dislocation. This complete absorption mechanism is very helpful to understand the defect-free channels in irradiated materials

Comprehensive first-principles study of stable stacking faults in hcp metals

International Nuclear Information System (INIS)

Yin, Binglun; Wu, Zhaoxuan; Curtin, W.A.

2017-01-01

The plastic deformation in hcp metals is complex, with the associated dislocation core structures and properties not well understood on many slip planes in most hcp metals. A first step in establishing the dislocation properties is to examine the stable stacking fault energy and its structure on relevant slip planes. However, this has been perplexing in the hcp structure due to additional in-plane displacements on both sides of the slip plane. Here, density functional theory guided by crystal symmetry analysis is used to study all relevant stable stacking faults in 6 hcp metals (Mg, Ti, Zr, Re, Zn, Cd). Specially, the stable stacking fault energy, position, and structure on the Basal, Prism I and II, Pyramidal I and II planes are determined using all-periodic supercells with full atomic relaxation. All metals show similar stacking fault position and structure as dictated by crystal symmetry, but the associated stacking fault energy, being governed by the atomic bonding, differs significantly among them. Stacking faults on all the slip planes except the Basal plane show substantial out-of-plane displacements while stacking faults on the Prism II, Pyramidal I and II planes show additional in-plane displacements, all extending to multiple atom layers. The in-plane displacements are not captured in the standard computational approach for stacking faults, and significant differences are shown in the energies of such stacking faults between the standard approach and fully-relaxed case. The existence of well-defined stable stacking fault on the Pyramidal planes suggests zonal dislocations are unlikely. Calculations on the equilibrium partial separation further suggests 〈c + a〉 dissociation into three partials on the Pyramidal I plane is unlikely and 〈c〉 dissociation on Prism planes is unlikely to be stable against climb-dissociation onto the Basal planes in these metals.

Analysis of preemption costs for the stack cache

DEFF Research Database (Denmark)

Naji, Amine; Abbaspour, Sahar; Brandner, Florian

2018-01-01

, the analysis of the stack cache was limited to individual tasks, ignoring aspects related to multitasking. A major drawback of the original stack cache design is that, due to its simplicity, it cannot hold the data of multiple tasks at the same time. Consequently, the entire cache content needs to be saved...

A stacking method and its applications to Lanzarote tide gauge records

Science.gov (United States)

Zhu, Ping; van Ruymbeke, Michel; Cadicheanu, Nicoleta

2009-12-01

A time-period analysis tool based on stacking is introduced in this paper. The original idea comes from the classical tidal analysis method. It is assumed that the period of each major tidal component is precisely determined based on the astronomical constants and it is unchangeable with time at a given point in the Earth. We sum the tidal records at a fixed tidal component center period T then take the mean of it. The stacking could significantly increase the signal-to-noise ratio (SNR) if a certain number of stacking circles is reached. The stacking results were fitted using a sinusoidal function, the amplitude and phase of the fitting curve is computed by the least squares methods. The advantage of the method is that: (1) an individual periodical signal could be isolated by stacking; (2) one can construct a linear Stacking-Spectrum (SSP) by changing the stacking period Ts; (3) the time-period distribution of the singularity component could be approximated by a Sliding-Stacking approach. The shortcoming of the method is that in order to isolate a low energy frequency or separate the nearby frequencies, we need a long enough series with high sampling rate. The method was tested with a numeric series and then it was applied to 1788 days Lanzarote tide gauge records as an example.

Synthesis, spectroscopic and biological activities studies of acyclic and macrocyclic mono and binuclear metal complexes containing a hard-soft Schiff base.

Science.gov (United States)

Abou-Hussein, Azza A A; Linert, Wolfgang

2012-09-01

Mono- and bi-nuclear acyclic and macrocyclic complexes with hard-soft Schiff base, H(2)L, ligand derived from the reaction of 4,6-diacetylresorcinol and thiocabohydrazide, in the molar ratio 1:2 have been prepared. The H(2)L ligand reacts with Co(II), Ni(II), Cu(II), Zn(II), Mn(II) and UO(2)(VI) nitrates, VO(IV) sulfate and Ru(III) chloride to get acyclic binuclear complexes except for VO(IV) and Ru(III) which gave acyclic mono-nuclear complexes. Reaction of the acyclic mono-nuclear VO(IV) and Ru(III) complexes with 4,6-diacetylresorcinol afforded the corresponding macrocyclic mono-nuclear VO(IV) and Ru(IIII) complexes. Template reactions of the 4,6-diacetylresorcinol and thiocarbohydrazide with either VO(IV) or Ru(III) salts afforded the macrocyclic binuclear VO(IV) and Ru(III) complexes. The Schiff base, H(2)L, ligand acts as dibasic with two NSO-tridentate sites and can coordinate with two metal ions to form binuclear complexes after the deprotonation of the hydrogen atoms of the phenolic groups in all the complexes, except in the case of the acyclic mononuclear Ru(III) and VO(IV) complexes, where the Schiff base behaves as neutral tetradentate chelate with N(2)S(2) donor atoms. The ligands and the metal complexes were characterized by elemental analysis, IR, UV-vis (1)H-NMR, thermal gravimetric analysis (TGA) and ESR, as well as the measurements of conductivity and magnetic moments at room temperature. Electronic spectra and magnetic moments of the complexes indicate the geometries of the metal centers are either tetrahedral, square planar or octahedral. Kinetic and thermodynamic parameters were calculated using Coats-Redfern equation, for the different thermal decomposition steps of the complexes. The ligands and the metal complexes were screened for their antimicrobial activity against Staphylococcus aureus as Gram-positive bacteria, and Pseudomonas fluorescens as Gram-negative bacteria in addition to Fusarium oxysporum fungus. Most of the complexes exhibit

Stacking fault density and bond orientational order of fcc ruthenium nanoparticles

Science.gov (United States)

Seo, Okkyun; Sakata, Osami; Kim, Jae Myung; Hiroi, Satoshi; Song, Chulho; Kumara, Loku Singgappulige Rosantha; Ohara, Koji; Dekura, Shun; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

2017-12-01

We investigated crystal structure deviations of catalytic nanoparticles (NPs) using synchrotron powder X-ray diffraction. The samples were fcc ruthenium (Ru) NPs with diameters of 2.4, 3.5, 3.9, and 5.4 nm. We analyzed average crystal structures by applying the line profile method to a stacking fault model and local crystal structures using bond orientational order (BOO) parameters. The reflection peaks shifted depending on rules that apply to each stacking fault. We evaluated the quantitative stacking faults densities for fcc Ru NPs, and the stacking fault per number of layers was 2-4, which is quite large. Our analysis shows that the fcc Ru 2.4 nm-diameter NPs have a considerably high stacking fault density. The B factor tends to increase with the increasing stacking fault density. A structural parameter that we define from the BOO parameters exhibits a significant difference from the ideal value of the fcc structure. This indicates that the fcc Ru NPs are highly disordered.

Generalized diffraction-stack migration and filtering of coherent noise

KAUST Repository

Zhan, Ge

2014-01-27

We reformulate the equation of reverse-time migration so that it can be interpreted as summing data along a series of hyperbola-like curves, each one representing a different type of event such as a reflection or multiple. This is a generalization of the familiar diffraction-stack migration algorithm where the migration image at a point is computed by the sum of trace amplitudes along an appropriate hyperbola-like curve. Instead of summing along the curve associated with the primary reflection, the sum is over all scattering events and so this method is named generalized diffraction-stack migration. This formulation leads to filters that can be applied to the generalized diffraction-stack migration operator to mitigate coherent migration artefacts due to, e.g., crosstalk and aliasing. Results with both synthetic and field data show that generalized diffraction-stack migration images have fewer artefacts than those computed by the standard reverse-time migration algorithm. The main drawback is that generalized diffraction-stack migration is much more memory intensive and I/O limited than the standard reverse-time migration method. © 2014 European Association of Geoscientists & Engineers.

Stacking and discontinuous buffers in capillary zone electrophoresis.

Science.gov (United States)

Shihabi, Z K

2000-08-01

Discontinuous buffers for capillary zone electrophoresis (CZE) can be used under less rigid conditions compared to those for isotachophoresis for stacking. They can be prepared simply by modifying the sample itself, either by addition of small inorganic ions, low conductivity diluents, or both, and also by adjusting its pH, meanwhile injecting a large volume on the capillary. Zwitterionic and organic-based buffers such as triethanolamine and tris(hydroxymethyl)aminomethane (Tris) are well suited for stacking due to their low conductivity, provided the buffer is discontinuous as demonstrated here. A simple mechanism based on discontinuous buffers is described to explain many of the observed stacking types in CZE, pointing out the many similarities to transient isotachophoresis.

Ablation of film stacks in solar cell fabrication processes

Science.gov (United States)

Harley, Gabriel; Kim, Taeseok; Cousins, Peter John

2013-04-02

A dielectric film stack of a solar cell is ablated using a laser. The dielectric film stack includes a layer that is absorptive in a wavelength of operation of the laser source. The laser source, which fires laser pulses at a pulse repetition rate, is configured to ablate the film stack to expose an underlying layer of material. The laser source may be configured to fire a burst of two laser pulses or a single temporally asymmetric laser pulse within a single pulse repetition to achieve complete ablation in a single step.

Stacking-dependent electronic property of trilayer graphene epitaxially grown on Ru(0001)

Energy Technology Data Exchange (ETDEWEB)

Que, Yande; Xiao, Wende, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn; Chen, Hui; Wang, Dongfei; Du, Shixuan; Gao, Hong-Jun, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn [Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190 (China)

2015-12-28

The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG on Ru(0001) shows a flat surface with a hexagonal lattice due to the screening effect of the bottom two layers and the AB-stacking in the top two layers. The coexistence of AA- and AB-stacking in the bottom two layers leads to three different stacking orders of TLG, namely, ABA-, ABC-, and ABB-stacking. STS measurements combined with TBA calculations reveal that the density of states of TLG with ABC- and ABB-stacking is characterized by one and two sharp peaks near to the Fermi level, respectively, in contrast to the V-shaped feature of TLG with ABA-stacking. Our work demonstrates that TLG on Ru(0001) might be an ideal platform for exploring stacking-dependent electronic properties of graphene.

Binding Energies of the pi-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

Czech Academy of Sciences Publication Activity Database

Řezáč, Jan; Nachtigallová, Dana; Mazzoni, F.; Pasquini, M.; Pietraperzia, G.; Becucci, M.; Müller-Dethlefs, K.; Hobza, Pavel

2015-01-01

Roč. 21, č. 18 (2015), s. 6740-6746 ISSN 0947-6539 R&D Projects: GA ČR GBP208/12/G016 Grant - others:GA MŠk(CZ) ED2.1.00/03.0058 Program:ED Institutional support: RVO:61388963 Keywords : binding energy * noncovalent interactions * pi stacking * laser spectroscopy * CCSD(T) calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 5.771, year: 2015

Design and analysis of the PBFA-Z vacuum insulator stack

International Nuclear Information System (INIS)

Shoup, R.W.; Long, F.; Martin, T.H.; Stygar, W.A.; Spielman, R.B.; Struve, K.W.; Mostrom, M.; Corcoran, P.; Smith, I.

1996-01-01

Sandia is developing PBFA-Z, a 20-MA driver for z-pinch experiments by replacing the water lines, insulator stack, and MITLs on PBFA II with new hardware. The design of the vacuum insulator stack was dictated by the drive voltage, the electric field stress and grading requirements, the water line and MITL interface requirements, and the machine operations and maintenance requirements. The insulator stack will consist of four separate modules, each of a different design because of different voltage drive and hardware interface requirements. The shape of the components in each module, i.e., grading rings, insulator rings, flux excluders, anode and cathode conductors, and the design of the water line and MITL interfaces, were optimized by using the electrostatic analysis codes, ELECTRO and JASON. The time-dependent performance of the insulator stack was evaluated using IVORY, a 2-D PIC code. The insulator stack design and present the results of the ELECTRO and IVORY analyses are described. (author). 2 tabs., 9 figs., 3 refs

Design and analysis of the PBFA-Z vacuum insulator stack

Energy Technology Data Exchange (ETDEWEB)

Shoup, R W [Field Command Defense Nuclear Agency, Kirtland AFB, NM (United States); Long, F; Martin, T H; Stygar, W A; Spielman, R B [Sandia National Laboratories, Albuquerque, NM (United States). Dept 9573; Ives, H [EG and G, Albuquerque, NM (United States); Struve, K W; Mostrom, M [Mission Research Corp., Albuquerque, NM (United States); Corcoran, P; Smith, I [Pulse Sciences, Inc., San Leandro, CA (United States)

1997-12-31

Sandia is developing PBFA-Z, a 20-MA driver for z-pinch experiments by replacing the water lines, insulator stack, and MITLs on PBFA II with new hardware. The design of the vacuum insulator stack was dictated by the drive voltage, the electric field stress and grading requirements, the water line and MITL interface requirements, and the machine operations and maintenance requirements. The insulator stack will consist of four separate modules, each of a different design because of different voltage drive and hardware interface requirements. The shape of the components in each module, i.e., grading rings, insulator rings, flux excluders, anode and cathode conductors, and the design of the water line and MITL interfaces, were optimized by using the electrostatic analysis codes, ELECTRO and JASON. The time-dependent performance of the insulator stack was evaluated using IVORY, a 2-D PIC code. The insulator stack design and present the results of the ELECTRO and IVORY analyses are described. (author). 2 tabs., 9 figs., 3 refs.

Long Josephson Junction Stack Coupled to a Cavity

DEFF Research Database (Denmark)

Madsen, Søren Peder; Pedersen, Niels Falsig; Groenbech-Jensen, N.

2007-01-01

A stack of inductively coupled long Josephson junctions are modeled as a system of coupled sine-Gordon equations. One boundary of the stack is coupled electrically to a resonant cavity. With one fluxon in each Josephson junction, the inter-junction fluxon forces are repulsive. We look at a possible...... transition, induced by the cavity, to a bunched state....

Asymmetric Flexible Supercapacitor Stack

Directory of Open Access Journals (Sweden)

Leela Mohana Reddy A

2008-01-01

Full Text Available AbstractElectrical double layer supercapacitor is very significant in the field of electrical energy storage which can be the solution for the current revolution in the electronic devices like mobile phones, camera flashes which needs flexible and miniaturized energy storage device with all non-aqueous components. The multiwalled carbon nanotubes (MWNTs have been synthesized by catalytic chemical vapor deposition technique over hydrogen decrepitated Mischmetal (Mm based AB3alloy hydride. The polymer dispersed MWNTs have been obtained by insitu polymerization and the metal oxide/MWNTs were synthesized by sol-gel method. Morphological characterizations of polymer dispersed MWNTs have been carried out using scanning electron microscopy (SEM, transmission electron microscopy (TEM and HRTEM. An assymetric double supercapacitor stack has been fabricated using polymer/MWNTs and metal oxide/MWNTs coated over flexible carbon fabric as electrodes and nafion®membrane as a solid electrolyte. Electrochemical performance of the supercapacitor stack has been investigated using cyclic voltammetry, galvanostatic charge-discharge, and electrochemical impedance spectroscopy.

Electronic structure of the rotation twin stacking fault in β-ZnS

International Nuclear Information System (INIS)

Northrup, J.E.; Cohen, M.L.

1981-01-01

The electronic structure of the rotation twin stacking fault in β-ZnS is calculated with the self-consistent pseudopotential method. The stacking fault creates a potential barrier of approx.0.07 eV and induces the localization of stacking-fault resonances near the top of the valence band. Stacking-fault states are also predicted to exist in the various gaps in the projected valence-band structure

Simulation of magnetization and levitation characteristics of HTS tape stacks

Science.gov (United States)

Anischenko, I. V.; Pokrovskii, S. V.; Mineev, N. A.

2017-12-01

In this work it is presented a computational model of a magnetic levitation system based on stacks of high-temperature second generation superconducting tapes (HTS) GdBa2Cu3O7-x. Calculated magnetic field and the current distributions in the system for different stacks geometries in the zero-field cooling mode are also presented. The magnetization curves of the stacks in the external field of a permanent NdFeB magnet and the levitation force dependence on the gap between the magnet and the HTS tapes stack were obtained. A model of the magnetic system, oriented to levitation application, is given. Results of modeling were compared with the experimental data.

Stack Flow Rate Changes and the ANSI/N13.1-1999 Qualification Criteria: Application to the Hanford Canister Storage Building Stack

Energy Technology Data Exchange (ETDEWEB)

Flaherty, Julia E. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Glissmeyer, John A. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

2016-02-29

The Canister Storage Building (CSB), located in the 200-East Area of the Hanford Site, is a 42,000 square foot facility used to store spent nuclear fuel from past activities at the Hanford Site. Because the facility has the potential to emit radionuclides into the environment, its ventilation exhaust stack has been equipped with an air monitoring system. Subpart H of the National Emissions Standards for Hazardous Air Pollutants requires that a sampling probe be located in the exhaust stack in accordance with criteria established by the American National Standards Institute/Health Physics Society Standard N13.1-1999, Sampling and Monitoring Releases of Airborne Radioactive Substances from the Stack and Ducts of Nuclear Facilities.

High power, repetitive stacked Blumlein pulse generators

Energy Technology Data Exchange (ETDEWEB)

Davanloo, F; Borovina, D L; Korioth, J L; Krause, R K; Collins, C B [Univ. of Texas at Dallas, Richardson, TX (United States). Center for Quantum Electronics; Agee, F J [US Air Force Phillips Lab., Kirtland AFB, NM (United States); Kingsley, L E [US Army CECOM, Ft. Monmouth, NJ (United States)

1997-12-31

The repetitive stacked Blumlein pulse power generators developed at the University of Texas at Dallas consist of several triaxial Blumleins stacked in series at one end. The lines are charged in parallel and synchronously commuted with a single switch at the other end. In this way, relatively low charging voltages are multiplied to give a high discharge voltage across an arbitrary load. Extensive characterization of these novel pulsers have been performed over the past few years. Results indicate that they are capable of producing high power waveforms with rise times and repetition rates in the range of 0.5-50 ns and 1-300 Hz, respectively, using a conventional thyratron, spark gap, or photoconductive switch. The progress in the development and use of stacked Blumlein pulse generators is reviewed. The technology and the characteristics of these novel pulsers driving flash x-ray diodes are discussed. (author). 4 figs., 5 refs.

Measurements of proton energy spectra using a radiochromic film stack

Science.gov (United States)

Filkins, T. M.; Steidle, Jessica; Ellison, D. M.; Steidle, Jeffrey; Freeman, C. G.; Padalino, S. J.; Fiksel, G.; Regan, S. P.; Sangster, T. C.

2014-10-01

The energy spectrum of protons accelerated from the rear-side of a thin foil illuminated with ultra-intense laser light from the OMEGA EP laser system at the University of Rochester's Laboratory for Laser Energetics (LLE) was measured using a stack of radiochromic film (RCF). The film stack consisted of four layers of Gafchromic HD-V2 film and four layers of Gafchromic MD-V2-55 film. Aluminum foils of various thicknesses were placed between each piece of RCF in the stack. This arrangement allowed protons with energies of 30 MeV to reach the back layer of RCF in the stack. The stack was placed in the detector plane of a Thomson parabola ion energy (TPIE) spectrometer. Each piece of film in the stack was scanned using a commercially available flat-bed scanner (Epson 10000XL). The resulting optical density was converted into proton fluence using an absolute calibration of the RCF obtained at the SUNY Geneseo 1.7 MV Pelletron accelerator laboratory. In these calibration measurements, the sensitivity of the radiochromic film was measured using monoenergetic protons produced by the accelerator. Details of the analysis procedure and the resulting proton energy spectra will be presented. Funded in part by a grant from the DOE through the Laboratory for Laser Energetics.

Simulations Of Transverse Stacking In The NSLS-II Booster

International Nuclear Information System (INIS)

Fliller, R. III; Shaftan, T.

2011-01-01

The NSLS-II injection system consists of a 200 MeV linac and a 3 GeV booster. The linac needs to deliver 15 nC in 80 - 150 bunches to the booster every minute to achieve current stability goals in the storage ring. This is a very stringent requirement that has not been demonstrated at an operating light source. We have developed a scheme to transversely stack two bunch trains in the NSLS-II booster in order to alleviate the charge requirements on the linac. This scheme has been outlined previously. In this paper we show particle tracking simulations of the tracking scheme. We show simulations of the booster ramp with a stacked beam for a variety of lattice errors and injected beam parameters. In all cases the performance of the proposed stacking method is sufficient to reduce the required charge from the linac. For this reason the injection system of the NSLS-II booster is being designed to include this feature. The NSLS-II injection system consists of a 200 MeV linac and a 3 GeV booster. The injectors must provide 7.5nC in bunch trains 80-150 bunches long every minute for top off operation of the storage ring. Top off then requires that the linac deliver 15nC of charge once losses in the injector chain are taken into consideration. This is a very stringent requirement that has not been demonstrated at an operating light source. For this reason we have developed a method to transversely stack two bunch trains in the booster while maintaining the charge transport efficiency. This stacking scheme has been discussed previously. In this paper we show the simulations of the booster ramp with a single bunch train in the booster. Then we give a brief overview of the stacking scheme. Following, we show the results of stacking two bunch trains in the booster with varying beam emittances and train separations. The behavior of the beam through the ramp is examined showing that it is possible to stack two bunch trains in the booster.

Simulation and Optimization of Air-Cooled PEMFC Stack for Lightweight Hybrid Vehicle Application

Directory of Open Access Journals (Sweden)

Jingming Liang

2015-01-01

Full Text Available A model of 2 kW air-cooled proton exchange membrane fuel cell (PEMFC stack has been built based upon the application of lightweight hybrid vehicle after analyzing the characteristics of heat transfer of the air-cooled stack. Different dissipating models of the air-cooled stack have been simulated and an optimal simulation model for air-cooled stack called convection heat transfer (CHT model has been figured out by applying the computational fluid dynamics (CFD software, based on which, the structure of the air-cooled stack has been optimized by adding irregular cooling fins at the end of the stack. According to the simulation result, the temperature of the stack has been equally distributed, reducing the cooling density and saving energy. Finally, the 2 kW hydrogen-air air-cooled PEMFC stack is manufactured and tested by comparing the simulation data which is to find out its operating regulations in order to further optimize its structure.

Project W-420 Stack Monitoring system upgrades conceptual design report

International Nuclear Information System (INIS)

TUCK, J.A.

1998-01-01

This document describes the scope, justification, conceptual design, and performance of Project W-420 stack monitoring system upgrades on six NESHAP-designated, Hanford Tank Farms ventilation exhaust stacks

Project W-420 Stack Monitoring system upgrades conceptual design report

Energy Technology Data Exchange (ETDEWEB)

TUCK, J.A.

1998-11-06

This document describes the scope, justification, conceptual design, and performance of Project W-420 stack monitoring system upgrades on six NESHAP-designated, Hanford Tank Farms ventilation exhaust stacks.

Behavior of a nuclear power plant ventilation stack for wind loads

International Nuclear Information System (INIS)

Venkatachalapathy, V.

2012-01-01

This paper describes behavior of self supporting tall reinforced concrete (RC) ventilation stack of a nuclear power plant (NPP) for wind loads. Since the static and equivalent dynamic wind loads are inter-dependant on overall size of the stack, proper sizing of the stack geometry is important for reducing wind loads. The present study investigated the influence of engineered backfill soil on lateral response of ventilation stack. Ignoring backfill soil stiffness up to ground height does not allow to predict actual critical wind velocity causing across wind oscillation. The results show that proposed modification in the stack geometry modeled using 2D beam-spring elements is economical than that of single tapered geometry. Shaft diameter reduced in the proposed geometry indicates that there is a scope for overall space savings in the NPP layout. (author)

Technology leadership : a road map to commercially viable PEMFC stack technology

Energy Technology Data Exchange (ETDEWEB)

Stone, C. [Ballard Power Systems, Burnaby, BC (Canada)

2005-07-01

This abstract discussed recent advances in stack technology by Ballard Power Systems. The technology department of this Canadian-owned company exhibited the capability of a single proton exchange membrane fuel cell (PEMFC) stack design to demonstrate that cost reduction, freeze start capability from -20 degrees C and durability under an automotive dynamic operating cycle are comparable to that experienced by a fuel cell stack in an actual vehicle. A technology road map has been developed by the company to define a path to the commercial viability of the PEMFC stack by 2010. Key target parameters for cost reduction, durability, freeze start and stack power density were described in detail along with demonstrated historical capability and details of how the company will achieve its required targets. refs., tabs., figs.

Magneto-electroluminescence effects in the single-layer organic light-emitting devices with macrocyclic aromatic hydrocarbons

Directory of Open Access Journals (Sweden)

S.-T. Pham

2018-02-01

Full Text Available Magneto-electroluminescence (MEL effects are observed in single-layer organic light-emitting devices (OLEDs comprising only macrocyclic aromatic hydrocarbons (MAHs. The fluorescence devices were prepared using synthesized MAHs, namely, [n]cyclo-meta-phenylene ([n]CMP, n = 5, 6. The MEL ratio of the resulting OLED is 1%–2% in the spectral wavelength range of 400-500 nm, whereas it becomes negative (−1.5% to −2% in the range from 650 to 700 nm. The possible physical origins of the sign change in the MEL are discussed. This wavelength-dependent sign change in the MEL ratio could be a unique function for future single-layer OLEDs capable of magnetic-field-induced color changes.

Magneto-electroluminescence effects in the single-layer organic light-emitting devices with macrocyclic aromatic hydrocarbons

Science.gov (United States)

Pham, S.-T.; Ikemoto, K.; Suzuki, K. Z.; Izumi, T.; Taka, H.; Kita, H.; Sato, S.; Isobe, H.; Mizukami, S.

2018-02-01

Magneto-electroluminescence (MEL) effects are observed in single-layer organic light-emitting devices (OLEDs) comprising only macrocyclic aromatic hydrocarbons (MAHs). The fluorescence devices were prepared using synthesized MAHs, namely, [n]cyclo-meta-phenylene ([n]CMP, n = 5, 6). The MEL ratio of the resulting OLED is 1%-2% in the spectral wavelength range of 400-500 nm, whereas it becomes negative (-1.5% to -2%) in the range from 650 to 700 nm. The possible physical origins of the sign change in the MEL are discussed. This wavelength-dependent sign change in the MEL ratio could be a unique function for future single-layer OLEDs capable of magnetic-field-induced color changes.

Inter-layered clay stacks in Jurassic shales

Science.gov (United States)

Pye, K.; Krinsley, D. H.

1983-01-01

Scanning electron microscopy in the backscattered electron mode is used together with energy-dispersive X-ray microanalysis to show that Lower Jurassic shales from the North Sea Basin contain large numbers of clay mineral stacks up to 150 microns in size. Polished shale sections are examined to determine the size, shape orientation, textural relationships, and internal compositional variations of the clays. Preliminary evidence that the clay stacks are authigenic, and may have formed at shallow burial depths during early diagenesis, is presented.

Numerical Study on the Cooling Characteristics of a Passive-Type PEMFC Stack

International Nuclear Information System (INIS)

Lee, Jae Hyuk; Kim, Bo Sung; Lee, Yong Taek; Kim, Yong Chan

2010-01-01

In a passive-type PEMFC stack, axial fans operate to supply both oxidant and coolant to cathode side of the stack. It is possible to make a simple system because the passive-type PEMFC stack does not require additional cooling equipment. However, the performance of a cooling system in which water is used as a coolant is better than that of the air-cooling system. To ensure system reliability, it is essential to make cooling system effective by adopting an optimal stack design. In this study, a numerical investigation has been carried out to identify an optimum cooling strategy. Various channel configurations were applied to the test section. The passive-type PEMFC was tested by varying airflow rate distribution at the cathode side and external heat transfer coefficient of the stack. The best cooling performance was achieved when a channel with thick ribs was used, and the overheating at the center of the stack was reduced when a case in which airflow was concentrated at the middle of the stack was used

Multibands tunneling in AAA-stacked trilayer graphene

Science.gov (United States)

Redouani, Ilham; Jellal, Ahmed; Bahaoui, Abdelhadi; Bahlouli, Hocine

2018-04-01

We study the electronic transport through np and npn junctions for AAA-stacked trilayer graphene. Two kinds of gates are considered where the first is a single gate and the second is a double gate. After obtaining the solutions for the energy spectrum, we use the transfer matrix method to determine the three transmission probabilities for each individual cone τ = 0 , ± 1 . We show that the quasiparticles in AAA-stacked trilayer graphene are not only chiral but also labeled by an additional cone index τ. The obtained bands are composed of three Dirac cones that depend on the chirality indexes. We show that there is perfect transmission for normal or near normal incidence, which is a manifestation of the Klein tunneling effect. We analyze also the corresponding total conductance, which is defined as the sum of the conductance channels in each individual cone. Our results are numerically discussed and compared with those obtained for ABA- and ABC-stacked trilayer graphene.

A dual shared stack for FSLM in Erika Enterprise

NARCIS (Netherlands)

Balasubramanian, S.M.N.; Afshar, S.; Gai, P.; Behnam, M.; Bril, R.J.

2017-01-01

Recently, the flexible spin-lock model (FSLM) has been introduced, unifying spin-based and suspension-based resource sharing protocols for real-time multi-core platforms. Unlike the multiprocessor stack resource policy (MSRP), FSLM doesn’t allow tasks on a core to share a single stack, however. In

A Software Managed Stack Cache for Real-Time Systems

DEFF Research Database (Denmark)

Jordan, Alexander; Abbaspourseyedi, Sahar; Schoeberl, Martin

2016-01-01

In a real-time system, the use of a scratchpad memory can mitigate the difficulties related to analyzing data caches, whose behavior is inherently hard to predict. We propose to use a scratchpad memory for stack allocated data. While statically allocating stack frames for individual functions...

Radiation-Tolerant Intelligent Memory Stack - RTIMS

Science.gov (United States)

Ng, Tak-kwong; Herath, Jeffrey A.

2011-01-01

This innovation provides reconfigurable circuitry and 2-Gb of error-corrected or 1-Gb of triple-redundant digital memory in a small package. RTIMS uses circuit stacking of heterogeneous components and radiation shielding technologies. A reprogrammable field-programmable gate array (FPGA), six synchronous dynamic random access memories, linear regulator, and the radiation mitigation circuits are stacked into a module of 42.7 42.7 13 mm. Triple module redundancy, current limiting, configuration scrubbing, and single- event function interrupt detection are employed to mitigate radiation effects. The novel self-scrubbing and single event functional interrupt (SEFI) detection allows a relatively soft FPGA to become radiation tolerant without external scrubbing and monitoring hardware

Histology and Gadolinium Distribution in the Rodent Brain After the Administration of Cumulative High Doses of Linear and Macrocyclic Gadolinium-Based Contrast Agents.

Science.gov (United States)

Lohrke, Jessica; Frisk, Anna-Lena; Frenzel, Thomas; Schöckel, Laura; Rosenbruch, Martin; Jost, Gregor; Lenhard, Diana Constanze; Sieber, Martin A; Nischwitz, Volker; Küppers, Astrid; Pietsch, Hubertus

2017-06-01

Retrospective studies in patients with primary brain tumors or other central nervous system pathologies as well as postmortem studies have suggested that gadolinium (Gd) deposition occurs in the dentate nucleus (DN) and globus pallidus (GP) after multiple administrations of primarily linear Gd-based contrast agents (GBCAs). However, this deposition has not been associated with any adverse effects or histopathological alterations. The aim of this preclinical study was to systematically examine differences between linear and macrocyclic GBCAs in their potential to induce changes in brain and skin histology including Gd distribution in high spatial resolution. Fifty male Wistar-Han rats were randomly allocated into control (saline, n = 10 rats) and 4 GBCA groups (linear GBCAs: gadodiamide and gadopentetate dimeglumine, macrocyclic GBCAs: gadobutrol and gadoteridol; n = 10 rats per group). The animals received 20 daily intravenous injections at a dose of 2.5 mmol Gd/kg body weight. Eight weeks after the last GBCA administration, the animals were killed, and the brain and skin samples were histopathologically assessed (hematoxylin and eosin; cresyl violet [Nissl]) and by immunohistochemistry. The Gd concentration in the skin, bone, brain, and skeletal muscle samples were analyzed using inductively coupled plasma mass spectroscopy (ICP-MS, n = 4). The spatial Gd distribution in the brain and skin samples was analyzed in cryosections using laser ablation coupled with ICP-MS (LA-ICP-MS, n = 3). For the ultra-high resolution of Gd distribution, brain sections of rats injected with gadodiamide or saline (n = 1) were assessed by scanning electron microscopy coupled to energy dispersive x-ray spectroscopy and transmission electron microscopy, respectively. No histological changes were observed in the brain. In contrast, 4 of 10 animals in the gadodiamide group but none of the animals in other groups showed macroscopic and histological nephrogenic systemic fibrosis-like skin

Uranyl-organic assemblies with the macrocyclic ligand 1, 4, 8, 11-tetra-aza-cyclo-tetradecane-1, 4, 8, 11-tetraacetate (TETA)

International Nuclear Information System (INIS)

Thuery, Pierre

2010-01-01

Three uranyl ion complexes obtained from the reaction of uranyl nitrate hexahydrate and 1, 4, 8, 11-tetra-aza-cyclo-tetradecane-1, 4, 8, 11-tetraacetic acid (H 4 TETA) were characterized by their crystal structure. The centrosymmetric macrocycle, in the [3434] conformation with either carbon or nitrogen atoms as corners, is zwitterionic, with four carboxylate groups and two or four protonated nitrogen atoms. The complexes [(UO 2 ) 2 (H 2 TETA)(C 2 O 4 )(H 2 O) 2 ] (1) and [UO 2 (H 4 TETA)(H 2 O)].NO 3 .Cl (2) were synthesized under hydrothermal conditions and 1 includes additional oxalate ligands generated in situ. Both compounds are two-dimensional polymers in which the four-fold monodentate macrocyclic ligand unites either four uranyl oxalate dinuclear species (1) or isolated uranyl ions (2). Complex 3, [UO 2 (H 2 TETA)(H 2 O)].6H 2 O, was obtained at room temperature and, although it displays the same stoichiometry as 2, it differs from it by being a three-dimensional framework. Both 2 and 3 present channels containing either counter-ions or water molecules. As often observed, the water content of the low-temperature species, 3, is higher than that of the high-temperature one, 2. (author)

Synthesis and Characterization of Macrocyclic Polyether N,N'-Diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6.

Science.gov (United States)

Toeri, Julius; Laborie, Marie-Pierre

2016-01-29

In this study an efficient and direct production procedure for a macrocyclic polyether N,N'-diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6 from the reaction of catechol and N,N-bis(2-chloroethyl)prop-2-en-1-amine in n-butanol in the presence of a strong base is reported. The synthesis involves a two-step addition of sodium hydroxide to enhance the cyclization process, and at the end of the reaction, the reaction mixture is neutralized and the solvent replaced with water in-situ through distillation to afford a relatively pure precipitate that is easily recrystallized from acetone. The yield of the macrocycle was 36%-45% and could be scaled-up to one-mole quantities. The structure and purity of this compound was verified on the basis of elemental analysis, IR, UV-Vis, ¹H-, (13)C-NMR, 2D-NMR, mass spectroscopy, and thermal analysis. The white crystalline compound has a sharp melting point of 124 °C and a crystallization temperature of 81.4 °C determined by differential scanning calorimetry. Our motivation behind the synthesis of the bibracchial lariat azacrown polyether ligand was to examine its possible applications in ion-selective polymer-supported materials.

Synthesis and Characterization of Macrocyclic Polyether N,N′-Diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6

Directory of Open Access Journals (Sweden)

Julius Toeri

2016-01-01

Full Text Available In this study an efficient and direct production procedure for a macrocyclic polyether N,N′-diallyl-7,16-diaza-1,4,10,13-tetraoxa-dibenzo-18-crown-6 from the reaction of catechol and N,N-bis(2-chloroethylprop-2-en-1-amine in n-butanol in the presence of a strong base is reported. The synthesis involves a two-step addition of sodium hydroxide to enhance the cyclization process, and at the end of the reaction, the reaction mixture is neutralized and the solvent replaced with water in-situ through distillation to afford a relatively pure precipitate that is easily recrystallized from acetone. The yield of the macrocycle was 36%–45% and could be scaled-up to one-mole quantities. The structure and purity of this compound was verified on the basis of elemental analysis, IR, UV-Vis, 1H-, 13C-NMR, 2D-NMR, mass spectroscopy, and thermal analysis. The white crystalline compound has a sharp melting point of 124 °C and a crystallization temperature of 81.4 °C determined by differential scanning calorimetry. Our motivation behind the synthesis of the bibracchial lariat azacrown polyether ligand was to examine its possible applications in ion-selective polymer-supported materials.

Coupling molecular catalysts with nanostructured surfaces for efficient solar fuel production

Science.gov (United States)

Jin, Tong

Solar fuel generation via carbon dioxide (CO2) reduction is a promising approach to meet the increasing global demand for energy and to minimize the impact of energy consumption on climate change. However, CO2 is thermodynamically stable; its activation often requires the use of appropriate catalysts. In particular, molecular catalysts with well-defined structures and tunability have shown excellent activity in photochemical CO2 reduction. These homogenous catalysts, however, suffer from poor stability under photochemical conditions and difficulty in recycling from the reaction media. Heterogenized molecular catalysts, particularly those prepared by coupling molecular catalysts with solid-state surfaces, have attracted more attention in recent years as potential solutions to address the issues associated with molecular catalysts. In this work, solar CO2 reduction is investigated using systems coupling molecular catalysts with robust nanostructured surfaces. In Chapter 2, heterogenization of macrocyclic cobalt(III) and nickel (II) complexes on mesoporous silica surface was achieved by different methods. Direct ligand derivatization significantly lowered the catalytic activity of Co(III) complex, while grafting the Co(III) complex onto silica surface through Si-O-Co linkage resulted in hybrid catalysts with excellent activity in CO2 reduction in the presence of p-terphenyl as a molecular photosensitizer. An interesting loading effect was observed, in which the optimal activity was achieved at a medium Co(III) surface density. Heterogenization of the Ni(II) complex on silica surface has also been implemented, the poor photocatalytic activity of the hybrid catalyst can be attributed to the intrinsic nature of the homogeneous analogue. This study highlighted the importance of appropriate linking strategies in preparing functional heterogenized molecular catalysts. Coupling molecular complexes with light-harvesting surfaces could avoid the use of expensive molecular

Hybrid macrocycle formation and spiro annulation on cis-syn-cis-tricyclo[6.3.0.02,6]undeca-3,11-dione and its congeners via ring-closing metathesis

Directory of Open Access Journals (Sweden)

Sambasivarao Kotha

2015-07-01

Full Text Available We have developed a simple methodology to transform cis-syn-cis-triquinane derivative 2 into the diindole based macrocycle 6 involving Fischer indolization and ring-closing metathesis (RCM. Various spiro-polyquinane derivatives have been assembled via RCM as a key step.

Implementing cloud storage with OpenStack Swift

CERN Document Server

Rajana, Kris; Varma, Sreedhar

2014-01-01

This tutorial-based book has a step-by-step approach for each topic, ensuring it is thoroughly covered and easy to follow. If you are an IT administrator who wants to enter the world of cloud storage using OpenStack Swift, then this book is ideal for you. Whether your job is to build, manage, or use OpenStack Swift, this book is an ideal way to move your career ahead. Only basic Linux and server technology skills are expected, to take advantage of this book.

40 CFR 63.307 - Standards for bypass/bleeder stacks.

Science.gov (United States)

2010-07-01

... 40 Protection of Environment 9 2010-07-01 2010-07-01 false Standards for bypass/bleeder stacks. 63.307 Section 63.307 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) AIR PROGRAMS... Standards for Coke Oven Batteries § 63.307 Standards for bypass/bleeder stacks. (a)(1) Except as otherwise...

Continued SOFC cell and stack technology and improved production methods

Energy Technology Data Exchange (ETDEWEB)

Wandel, M.; Brodersen, K.; Phair, J. (and others)

2009-05-15

Within this project significant results are obtained on a number of very diverse areas ranging from development of cell production, metallic creep in interconnect to assembling and test of stacks with foot print larger than 500 cm2. Out of 38 milestones 28 have been fulfilled and 10 have been partly fulfilled. This project has focused on three main areas: 1) The continued cell development and optimization of manufacturing processes aiming at production of large foot-print cells, improving cell performance and development environmentally more benign production methods. 2) Stack technology - especially stacks with large foot print and improving the stack design with respect to flow geometry and gas leakages. 3) Development of stack components with emphasis on sealing (for 2G as well as 3G), interconnect (coat, architecture and creep) and test development. Production of cells with a foot print larger than 500 cm2 is very difficult due to the brittleness of the cells and great effort has been put into this topic. Eight cells were successfully produced making it possible to assemble and test a real stack thereby giving valuable results on the prospects of stacks with large foot print. However, the yield rate is very low and a significant development to increase this yield lies ahead. Several lessons were learned on the stack level regarding 'large foot print' stacks. Modelling studies showed that the width of the cell primarily is limited by production and handling of the cell whereas the length (in the flow direction) is limited by e.g. pressure drop and necessary manifolding. The optimal cell size in the flow direction was calculated to be between approx20 cm and < 30 cm. From an economical point of view the production yield is crucial and stacks with large foot print cell area are only feasible if the cell production yield is significantly enhanced. Co-casting has been pursued as a production technique due to the possibilities in large scale production

Structure-based drug design of a highly potent CDK1,2,4,6 inhibitor with novel macrocyclic quinoxalin-2-one structure.

Science.gov (United States)

Kawanishi, Nobuhiko; Sugimoto, Tetsuya; Shibata, Jun; Nakamura, Kaori; Masutani, Kouta; Ikuta, Mari; Hirai, Hiroshi

2006-10-01

The design of a novel series of cyclin-dependent kinase (CDK) inhibitors containing a macrocyclic quinoxaline-2-one is reported. Structure-based drug design and optimization from the starting point of diarylurea 2, which we previously reported as a moderate CDK1,2,4,6 inhibitor [J. Biol.Chem.2001, 276, 27548], led to the discovery of potent CDK1,2,4,6 inhibitor that were suitable for iv administration for in vivo study.

Dark and Photoinduced Cytotoxic Activity of the New Chlorophyll-a Derivatives with Oligoethylene Glycol Substituents on the Periphery of Their Macrocycles

OpenAIRE

Yana I. Pylina; Dmitry M. Shadrin; Oksana G. Shevchenko; Olga M. Startseva; Igor O. Velegzhaninov; Dmitry V. Belykh; Ilya O. Velegzhaninov

2017-01-01

In the present work, we investigated the dark and photoinduced cytotoxic activity of the new chlorophyll-a derivatives which contain the substituents of oligoethylene glycol on the periphery of their macrocycles. These compounds were tested using human cell lines to estimate their potential as photosensitizers for photodynamic therapy of cancer. It was shown that all the tested compounds have expressed photoinduced cytotoxic activity in vitro. Detailed study of the biological activity of one ...

Zn and Fe complexes containing a redox active macrocyclic biquinazoline ligand.

Science.gov (United States)

Banerjee, Priyabrata; Company, Anna; Weyhermüller, Thomas; Bill, Eckhard; Hess, Corinna R

2009-04-06

A series of iron and zinc complexes has been synthesized, coordinated by the macrocyclic biquinazoline ligand, 2-4:6-8-bis(3,3,4,4-tetramethyldihydropyrrolo)-10-15-(2,2'-biquinazolino)-[15]-1,3,5,8,10,14-hexaene-1,3,7,9,11,14-N(6) (Mabiq). The Mabiq ligand consists of a bipyrimidine moiety and two dihydropyrrole units. The electronic structures of the metal-Mabiq complexes have been characterized using spectroscopic and density-functional theory (DFT) computational methods. The parent zinc complex exhibits a ligand-centered reduction to generate the metal-coordinated Mabiq radical dianion, establishing the redox non-innocence of this ligand. Iron-Mabiq complexes have been isolated in three oxidation states. This redox series includes low-spin ferric and low-spin ferrous species, as well as an intermediate-spin Fe(II) compound. In the latter complex, the iron ion is antiferromagnetically coupled to a Mabiq-centered pi-radical. The results demonstrate the rich redox chemistry and electronic properties of metal complexes coordinated by the Mabiq ligand.

Production and Reliability Oriented SOFC Cell and Stack Design

DEFF Research Database (Denmark)

Hauth, Martin; Lawlor, Vincent; Cartellieri, Peter

2017-01-01

The paper presents an innovative development methodology for a production and reliability oriented SOFC cell and stack design aiming at improving the stacks robustness, manufacturability, efficiency and cost. Multi-physics models allowed a probabilistic approach to consider statistical variations...... in production, material and operating parameters for the optimization phase. A methodology for 3D description of spatial distribution of material properties based on a random field models was developed and validated by experiments. Homogenized material models on multiple levels of the SOFC stack were...... and output parameters and to perform a sensitivity analysis were developed and implemented. The capabilities of the methodology is illustrated on two practical cases....

Theory and experiment on electromagnetic-wave-propagation velocities in stacked superconducting tunnel structures

DEFF Research Database (Denmark)

Sakai, S.; Ustinov, A. V.; Kohlstedt, H.

1994-01-01

Characteristic velocities of the electromagnetic waves propagating in vertically stacked Josephson transmission are theoretically discussed. An equation for solving n velocities of the waves in an n Josephson-junction stack is derived. The solutions of two- and threefold stacks are especially...... focused on. Furthermore, under the assumption that all parameters of the layers are equal, analytic solutions for a generic N-fold stack are presented. The velocities of the waves in two- and three-junction stacks by Nb-Al-AlOx-Nb systems are experimentally obtained by measuring the cavity resonance...

Testing the sampling efficiency of a nuclear power station stack monitor

Energy Technology Data Exchange (ETDEWEB)

Stroem, L.H. [Instrumentinvest, Nykoeping (Sweden)

1997-08-01

The test method comprises the injection of known amounts of monodisperse particles in the stack air stream, at a suitable point upstream of the sampling installation. To find a suitable injection polls, the gas flow was mapped by means of a tracer gas, released in various points in the stack base. The resulting concentration distributions at the stack sampler level were observed by means of an array of gas detectors. An injection point that produced symmetrical distribution over the stack area, and low concentrations at the stack walls was selected for the particle tests. Monodisperse particles of 6, 10, and 19 {mu}m aerodynamic diameter, tagged with dysprosium, were dispersed in the selected injection point. Particle concentration at the sampler level was measured. The losses to the stack walls were found to be less than 10 %. The particle concentrations at the four sampler inlets were calculated from the observed gas distribution. The amount calculated to be aspirated into the sampler piping was compared with the quantity collected by the sampling train ordinary filter, to obtain the sampling line transmission efficiency. 1 ref., 2 figs.

Stack Parameters Effect on the Performance of Anharmonic Resonator Thermoacoustic Heat Engine

KAUST Repository

Nouh, Mostafa A.; Arafa, Nadim M.; Abdel-Rahman, Ehab

2014-01-01

A thermoacoustic heat engine (TAHE) converts heat into acoustic power with no moving parts. It exhibits several advantages over traditional engines, such as simple design, stable functionality, and environment-friendly working gas. In order to further improve the performance of TAHE, stack parameters need to be optimized. Stack's position, length and plate spacing are the three main parameters that have been investigated in this study. Stack's position dictates both the efficiency and the maximum produced acoustic power of the heat engine. Positioning the stack closer to the pressure anti-node might ensure high efficiency on the expense of the maximum produced acoustic power. It is noticed that the TAHE efficiency can further be improved by spacing the plates of the stack at a value of 2.4 of the thermal penetration depth, δk . Changes in the stack length will not affect the efficiency much as long as the temperature gradient across the stack, as a ratio of the critical temperature gradient ψ is more than 1. Upon interpreting the effect of these variations, attempts are made towards reaching the engine's most powerful operating point.

ejIP: A TCP/IP Stack for Embedded Java

DEFF Research Database (Denmark)

Schoeberl, Martin

2011-01-01

present the design and implementation of a network stack written entirely in Java. This implementation serves as an example how to implement system functions in a safe language and gives evidence that Java can be used for operating system related functionality. The described TCP/IP stack ejIP has already...

Review of measurement techniques for stack monitoring of long-lived alpha emitters

International Nuclear Information System (INIS)

Kordas, J.F.; Phelps, P.L.

1978-01-01

As a result of the promulgation of new guidelines by the Environmental Protection Agency (40 CFR 190) for releases of long-lived, alpha-emitting substances, the stack-monitoring requirements for measuring long-lived alpha particles may change in terms of both monitored isotopes and the detection levels. This paper briefly reviews stack-monitoring requirements for long-lived alpha-emitting particles. It also examines the currently deployed alpha-particulate, stack-monitoring systems and discusses prototype systems that may be applicable to stack monitoring

Fast and versatile microwave-assisted intramolecular Heck reaction in peptide macrocyclization using microwave energy.

Science.gov (United States)

Byk, Gerardo; Cohen-Ohana, Mirit; Raichman, Daniel

2006-01-01

We have revisited the intramolecular Heck reaction and investigated the microwave-assisted macrocyclization on preformed peptides using a model series of ring-varying peptides acryloyl-Gly-[Gly](n)-Phe(4-I)NHR; n = 0-4. The method was applied to both solution and solid supported cyclizations. We demonstrate that the intramolecular Heck reaction can be performed in peptides both in solution and solid support using a modified domestic microwave within 1 to 30 minutes in DMF under reflux with moderate yields ranging from 15 to 25% for a scale between 2-45 mg of linear precursors. The approach was applied to the synthesis of a constrained biologically relevant peptidomimetic bearing an Arg-Gly-Asp (RGD) sequence. These results make the microwave-assisted Heck reaction an attractive renovated approach for peptidomimetics. Copyright 2006 Wiley Periodicals, Inc.

Specific Noncovalent Association of Chiral Large-Ring Hexaimines: Ion Mobility Mass Spectrometry and PM7 Study.

Science.gov (United States)

Troć, Anna; Gajewy, Jadwiga; Danikiewicz, Witold; Kwit, Marcin

2016-09-05

Ion mobility mass spectrometry and PM7 semiempirical calculations are effective complementary methods to study gas phase formation of noncovalent complexes from vaselike macrocycles. The specific association of large-ring chiral hexaimines, derived from enantiomerically pure trans-1,2-diaminocyclohexane and various isophthaldehydes, is driven mostly by CH-π and π-π stacking interactions. The isotrianglimine macrocycles are prone to form two types of aggregates: tail-to-tail and head-to-head (capsule) dimers. The stability of the tail-to-tail dimers is affected by the size and electronic properties of the substituents at the C-5 position of the aromatic ring. Electron-withdrawing groups stabilize the aggregate, whereas bulky or electron-donating groups destabilize the complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

LOFT diesel generator ''A'' exhaust stack seismic analysis

International Nuclear Information System (INIS)

Blandford, R.K.

1978-01-01

A stress analysis of the LOFT Diesel Generator ''A'' Exhaust Stack was performed to determine its reaction to Safe-Shutdown Earthquake loads. The exhaust stack silencer and supporting foundation was found to be inadequate for the postulated seismic accelerations. Lateral support is required to prevent overturning of the silencer pedestal and reinforcement of the 4'' x 0.5'' silencer base straps is necessary. Basic requirements for this additional support are discussed

Numerical and experimental studies of stack shunt current for vanadium redox flow battery

International Nuclear Information System (INIS)

Yin, Cong; Guo, Shaoyun; Fang, Honglin; Liu, Jiayi; Li, Yang; Tang, Hao

2015-01-01

Highlights: • A coupled three-dimensional model of VRB cell stack is developed. • Shunt current of the stack is studied with the model and experiment. • Increased electrolyte resistance in channel and manifold lowers the shunt current. • Shunt current loss increases with stack cell number nonlinearly. - Abstract: The stack shunt current of VRB (vanadium redox flow battery) was investigated with experiments and 3D (three-dimensional) simulations. In the proposed model, cell voltages and electrolyte conductivities were calculated based on electrochemical reaction distributions and SOC (state of charge) values, respectively, while coulombic loss was estimated according to shunt current and vanadium ionic crossover through membrane. Shunt current distributions and coulombic efficiency are analyzed in terms of electrolyte conductivities and stack cell numbers. The distributions of cell voltages and shunt currents calculated with proposed model are validated with single cell and short stack tests. The model can be used to optimize VRB stack manifold and channel designs to improve VRB system efficiency

Novel cross-strand three-purine stack of the highly conserved 5'-GA/AAG-5' internal loop at the 3'-end termini of Parvovirus Genomes

International Nuclear Information System (INIS)

Chou, S.-H.; Chin, K.-H.

2001-01-01

We have used two-dimensional nuclear magnetic resonance (2D-NMR), distance geometry (DG) and molecular dynamics / energy minimization (MD/EM) methods to study a 2x3 asymmetric internal loop structure of the highly conserved '5'-(GA)/(AAG)-5' bubble' present at the 3'-end hairpin of the single-stranded DNA genome of parvoviruses. This motif contains an unpaired adenosine stacked between two bracketed sheared G·A pairs. However, the phenomenal cross-strand G-G and A-A stacking in the tandem sheared G·A pairs has undergone considerable change. A novel three-purine stacking pattern is observed instead; the inserted A18 base is completely un-stacked from its neighboring G17 and A19 bases, but well stacked with the cross-strand A4 and G3 bases to form a novel A4/A18/G3 stack that is different from the double G/G, A/A or quadruple G/G/G/G stack present in the 5'-(GA)/(AG)-5' or 5'-(GGA)/(AGG)-5' motifs. Unlike the bulged purine residue that usually causes about 20 degree kink in the helical axis of the parent helix when bracketed by canonical G·C or A·T base pairs, no significant kink is observed in the present helix containing a bulged-adenine that is bracketed by sheared G ·A pairs. The phosphodiesters connecting G3-A4 and G17-A18 residues adopt unusual ζ torsional angles close to the trans domain, yet that connecting A18-A19 residues resumes the normal ζ(g - ) value. The well structured '5'-(GAA)/(AG)-5'' internal loop in the parvovirus genomes explains its resistance to single-strand specific endonuclease susceptibility

Some important results from the air pollution distribution model STACKS (1988-1992)

International Nuclear Information System (INIS)

Erbrink, J.J.

1993-01-01

Attention is paid to the results of the study on the distribution of air pollutants by high chimney-stacks of electric power plants. An important product of the study is the integrated distribution model STACKS (Short Term Air-pollutant Concentrations Kema modelling System). The improvements and the extensions of STACKS are described in relation to the National Model, which has been used to estimate the environmental effects of individual chimney-stacks. The National Model shows unacceptable variations for high pollutant sources. Based on the results of STACKS revision of the National model has been taken into consideration. By means of the revised National Model a more realistic estimation of the environmental effects of electric power plants can be carried out

Vancomycin Molecular Interactions: Antibiotic and Enantioselective Mechanisms

Science.gov (United States)

Ward, Timothy J.; Gilmore, Aprile; Ward, Karen; Vowell, Courtney

Medical studies established that vancomycin and other related macrocyclic antibiotics have an enhanced antimicrobial activity when they are associated as dimers. The carbohydrate units attached to the vancomycin basket have an essential role in the dimerization reaction. Covalently synthesized dimers were found active against vancomycin-resistant bacterial strains. A great similarity between antibiotic potential and enantioselectivity was established. A covalent vancomycin dimer was studied in capillary electrophoresis producing excellent chiral separation of dansyl amino acids. Balhimycin is a macrocyclic glycopeptide structurally similar to vancomycin. The small differences are, however, responsible for drastic differences in enantioselectivity in the same experimental conditions. Contributions from studies examining vancomycin's mechanism for antimicrobial activity have substantially aided our understanding of its mechanism in chiral recognition.

Stacking non-BPS D-branes

International Nuclear Information System (INIS)

Alberghi, Gian Luigi; Caceres, Elena; Goldstein, Kevin; Lowe, David A. . lowe@het.brown.edu

2001-08-01

We present a candidate supergravity solution for a stacked configuration of stable non-BPS D-branes in Type II string theory compactified on T 4 /Z 2 . This gives a supergravity description of nonabelian tachyon condensation on the brane woldvolume. (author)

New approach for dynamic flow management within the PEMFC stack

International Nuclear Information System (INIS)

Varlam, Mihai; Culcer, Mihai; Carcadea, Elena; Stefanescu, Ioan; Iliescu, Mariana; Enache, Adrian

2009-01-01

An adequate gas and water flow management is a key issue to reach and maintain a higher output power for a PEM fuel cell stack. One of the main aspects which could limit the performance of a PEM fuel cell stack is the weak capability for a non-uniform water distribution management within the fuel cell. The produced water could become a handicap to attain the best working performance by blocking the catalytic surfaces and by preventing the mass transport process. Usually, the excess water is removed in one cell, comparatively to others from the stack and taking into account that all the cells are supplied in parallel from a common air admission pipe, a limitation of gas flow rate within that cell is created. Consequently, this constraint will reduce further the water removal speed. This feedback process will generate finally a drastic decrease of the fuel cell stack performance. A new practical solution to this water and gas non-uniformity of distributions problem is to use a sequential purge procedure of several fuel cell groups inside the stack which could guarantee a right management of water. An experimental setup has been built based on four fuel cell stack. Every fuel cell was connected to a single removal pipe via a solenoid valve. A computer-controlled hardware and software system has been designed and built, in order to generate a given opening-closing sequence for the automatic valve system. (authors)

Improved solid oxide fuel cell stacks: Power density, durability and modularity. Final report

Energy Technology Data Exchange (ETDEWEB)

Lund Frandsen, H.; Kiebach, W.R.; Hoeegh, J. (Technical Univ. of Denmark. Risoe National Lab. for Sustainable Energy, Roskilde (Denmark)) (and others)

2010-10-15

This report presents the work performed within the project PSO2009-1-10207 during the period from 01-04-2009 - 31-06-2010. The report is divided into three parts covering the three work packages: Stack components; Stacks and durability; and Large SOFC systems: modularity and scalability. The project contains 38 milestones and all milestones in the project have been either fully or partly fulfilled. Two major achievements within this project concern the robustness towards dynamic operations and implementation of cells with more active cathodes: Within this project tools to evaluate and test SOFC stacks with respect to robustness during dynamic operations has been developed. From stack tests performed under dynamic conditions it was observed that the effect on degradation and failure seemed to be very little. The thermo-mechanical models developed in this project in combination with the dynamic stack model was used in combination to understand why. The results clearly showed that the hardest stress field applied to the cells arises from the steady state operating point rather than from the dynamic conditions. This is a very promising result concerning the fact that especially small CHP units in a commercial system will experience dynamic conditions from load cycling and thermal cycling. A new type of cell with a more active cathode has been formulated and introduced into the TOFC stacks in this project. The aim was to improve the effect of the stack by 25 %. However, compared to a standard stack with the ''old'' cells, the stack effect was increased by 44% - from a cross flow stack with standard 2G cells to a cross flow stack with 2.5G cells. The new type of cells also show an excellent stability towards moisture in the cathode feed, and a stack with 2.5G cells has been tested for 12.000 hrs with a degradation rate of 30 mOMEGAcm2/1000 hr. (Author)

Stacking dependence of carrier transport properties in multilayered black phosphorous

Science.gov (United States)

Sengupta, A.; Audiffred, M.; Heine, T.; Niehaus, T. A.

2016-02-01

We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green’s function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.

Extended Life PZT Stack Test Fixture

Science.gov (United States)

Badescu, Mircea; Sherrit, S.; Bao, X.; Aldrich, J.; Bar-Cohen, Y.; Jones, C.

2009-01-01

Piezoelectric stacks are being sought to be used as actuators for precision positioning and deployment of mechanisms in future planetary missions. Beside the requirement for very high operation reliability, these actuators are required for operation at space environments that are considered harsh compared to normal terrestrial conditions.These environmental conditions include low and high temperatures and vacuum or high pressure. Additionally, the stacks are subjected to high stress and in some applications need to operate with a very long lifetime durability.Many of these requirements are beyond the current industry design margins for nominal terrestrial applications. In order to investigate some of the properties that will indicate the durability of such actuators and their limitations we have developed a new type of test fixture that can be easily integrated in various test chambers for simulating environmental conditions, can provide access for multiple measurements while being exposed to adjustable stress levels. We designed and built two test fixtures and these fixtures were made to be adjustable for testing stacks with different dimensions and can be easily used in small or large numbers. The properties that were measured using these fixtures include impedance, capacitance, dielectric loss factor, leakage current, displacement, breakdown voltage, and lifetime performance. The fixtures characteristics and the test capabilities are presented in this paper.

Safety Evaluation of Radioactive Material Transport Package under Stacking Test Condition

International Nuclear Information System (INIS)

Lee, Ju Chan; Seo, Ki Seog; Yoo, Seong Yeon

2012-01-01

Radioactive waste transport package was developed to transport eight drums of low and intermediate level waste(LILW) in accordance with the IAEA and domestic related regulations. The package is classified with industrial package IP-2. IP-2 package is required to undergo a free drop test and a stacking test. After free drop and stacking tests, it should prevent the loss or dispersal of radioactive contents, and loss of shielding integrity which would result in more than 20 % increase in the radiation level at any external surface of the package. The objective of this study is to establish the safety test method and procedure for stacking test and to prove the structural integrities of the IP-2 package. Stacking test and analysis were performed with a compressive load equal to five times the weight of the package for a period of 24 hours using a full scale model. Strains and displacements were measured at the corner fitting of the package during the stacking test. The measured strains and displacements were compared with the analysis results, and there were good agreements. It is very difficult to measure the deflection at the container base, so the maximum deflection of the container base was calculated by the analysis method. The maximum displacement at the corner fitting and deflection at the container base were less than their allowable values. Dimensions of the test model, thickness of shielding material and bolt torque were measured before and after the stacking test. Throughout the stacking test, it was found that there were no loss or dispersal of radioactive contents and no loss of shielding integrity. Thus, the package was shown to comply with the requirements to maintain structural integrity under the stacking condition.

Loop Entropy Assists Tertiary Order: Loopy Stabilization of Stacking Motifs

Directory of Open Access Journals (Sweden)

Daniel P. Aalberts

2011-11-01

Full Text Available The free energy of an RNA fold is a combination of favorable base pairing and stacking interactions competing with entropic costs of forming loops. Here we show how loop entropy, surprisingly, can promote tertiary order. A general formula for the free energy of forming multibranch and other RNA loops is derived with a polymer-physics based theory. We also derive a formula for the free energy of coaxial stacking in the context of a loop. Simulations support the analytic formulas. The effects of stacking of unpaired bases are also studied with simulations.

Calculation of AC losses in large HTS stacks and coils

DEFF Research Database (Denmark)

Zermeno, Victor; Abrahamsen, Asger Bech; Mijatovic, Nenad

2012-01-01

In this work, we present a homogenization method to model a stack of HTS tapes under AC applied transport current or magnetic field. The idea is to find an anisotropic bulk equivalent for the stack of tapes, where the internal alternating structures of insulating, metallic, superconducting...... allowing for overcritical current densities to be considered. The method presented here allowed for a computational speedup factor of up to 2 orders of magnitude when compared to full 2-D simulations taking into account the actual structure of the stacks without compromising accuracy....

Multipole Stack for the 800 MeV PS Booster

CERN Multimedia

1975-01-01

The 800 MeV PS Booster had seen first beam in its 4 superposed rings in 1972, routine operation began in 1973. In the strive for ever higher beam intensities, the need for additional multipole lenses became evident. After detailed studies, the manufacture of 8 stacks of multipoles was launched in 1974. Each stack consists of 4 superposed multipoles and each multipole has 4 concentric shells. From the innermost to the outermost shell, Type A contains octupole, skew-octupole, sextupole, skew-sextupole. Type B contains skew-octupole, skew-sextupole, vertical dipole, horizontal dipole. Completion of installation in 1976 opened the way to higher beam intensities. M. Battiaz is seen here with a multipole stack and its many electrical connections.

Evidence of a non-dimensional parameter controlling the flooding of PEMFC stack

Energy Technology Data Exchange (ETDEWEB)

Buaud, Fabrice; Lelandais, Damien [Heat and Energy Department, Polytech' Nantes, Nantes University, Rue Christian Pauc, BP50609, 44 306 Nantes Cedex 3 (France); Auvity, Bruno [Heat and Energy Department, Polytech' Nantes, Nantes University, Rue Christian Pauc, BP50609, 44 306 Nantes Cedex 3 (France); Laboratoire de Thermocinetique de Nantes (CNRS-UMR 6607) (France)

2008-06-15

Water management is a key issue to get satisfactory and stable Polymer exchange membrane fuel cell (PEMFC) performances. The work reported in the present paper focuses on the determination of the operational conditions when using PEMFC stack working with ambient air without extra humidification. The objectives are to reduce as much as possible the auxiliaries consumptions. As far as the reaction air blower is concerned, the specific goal of the present tests is to find the minimum air flow rate to feed the PEMFC stack in order to prevent flooding. Our particular interest concerns the control of a PEMFC stack to power a prototype vehicle for the Shell Eco Marathon race. Tests are then conducted on a wide range of stoichiometry, for different values of current and stack temperature using ambient air. Flooding is shown to depend on all these parameters. A water balance calculation is developed comparing the amount of water produced by the electrochemical reaction to the amount of water transported as vapour in the exit air flow minus the amount of water incoming the stack in the ambient air. A non-dimensional number called the Flooding Number is constructed. This balance is first considered in the ideal case with the theoretical flow rate of reactants and products. It is shown that the stack temperature and the stoichiometry are the main order parameters and that conditions of ambient air have only secondary effects on the water balance. In a second step, the Flooding Number is evaluated for all the experimental tests. A critical Flooding Number appears clearly delimiting the range of operational conditions for which stack flooding appears. This result allows us to control the air blower and the cooling fan during the runs at the Shell Eco Marathon 2007 race in order to reduce hydrogen consumption due to auxiliaries. The non-dimensional number exhibited in the present paper is believed to be relevant to stack flooding. It can be used for any PEMFC stack to make clear

Multi-Stacked Supported Lipid Bilayer Micropatterning through Polymer Stencil Lift-Off

Directory of Open Access Journals (Sweden)

Yujie Zhu

2015-08-01

Full Text Available Complex multi-lamellar structures play a critical role in biological systems, where they are present as lamellar bodies, and as part of biological assemblies that control energy transduction processes. Multi-lamellar lipid layers not only provide interesting systems for fundamental research on membrane structure and bilayer-associated polypeptides, but can also serve as components in bioinspired materials or devices. Although the ability to pattern stacked lipid bilayers at the micron scale is of importance for these purposes, limited work has been done in developing such patterning techniques. Here, we present a simple and direct approach to pattern stacked supported lipid bilayers (SLBs using polymer stencil lift-off and the electrostatic interactions between cationic and anionic lipids. Both homogeneous and phase-segregated stacked SLB patterns were produced, demonstrating that the stacked lipid bilayers retain lateral diffusivity. We demonstrate patterned SLB stacks of up to four bilayers, where fluorescence resonance energy transfer (FRET and quenching was used to probe the interactions between lipid bilayers. Furthermore, the study of lipid phase behaviour showed that gel phase domains align between adjacent layers. The proposed stacked SLB pattern platform provides a robust model for studying lipid behaviour with a controlled number of bilayers, and an attractive means towards building functional bioinspired materials or devices.

Development of an in vitro bioassay for measuring susceptibility to macrocyclic lactone anthelmintics in Dirofilaria immitis.

Science.gov (United States)

Evans, Christopher C; Moorhead, Andrew R; Storey, Bobby E; Wolstenholme, Adrian J; Kaplan, Ray M

2013-12-01

For more than 20 years, anthelmintics of the macrocyclic lactone (ML) drug class have been widely and effectively used as preventives against the canine heartworm, Dirofilaria immitis. However, in recent years an increased number of lack of efficacy (LOE) cases are being reported, in which dogs develop mature heartworm infections despite receiving monthly prophylactic doses of ML drugs. While this situation is raising concerns that heartworms may be developing resistance to MLs, compelling evidence for this is still lacking. Resolution of this dilemma requires validated biological or molecular diagnostic assays, but, unfortunately, no such tests currently exist. To address this need, we developed and optimized a larval migration inhibition assay (LMIA) for use with D. immitis third-stage larvae. The LMIA was used to measure the in vitro dose-response of two ML drugs (ivermectin and eprinomectin) on a known ML-susceptible laboratory strain of D. immitis. A nonlinear regression model was fit to the dose-response data, from which IC50 values were calculated; the mean IC50 and 95% confidence interval for IVM was 4.56 μM (1.26-16.4 μM), greater than that for EPR at 2.02 μM (1.68-2.42 μM), and this difference was significant (p = 0.0428). The R (2) value for EPR assays (0.90) was also greater than that for IVM treatment (0.71). The consistency and reproducibility of the dose-response data obtained with this assay suggests that it may be a useful technique for investigating the relative susceptibilities to ML drugs in other D. immitis populations.

Synthesis of Cycloveratrylene Macrocycles and Benzyl Oligomers Catalysed by Bentonite under Microwave/Infrared and Solvent-Free Conditions

Directory of Open Access Journals (Sweden)

Manuel Salmón

2013-10-01

Full Text Available Tonsil Actisil FF, which is a commercial bentonitic clay, promotes the formation of cycloveratrylene macrocycles and benzyl oligomers from the corresponding benzyl alcohols in good yields under microwave heating and infrared irradiation in the absence of solvent in both cases. The catalytic reaction is sensitive to the type of substituent on the aromatic ring. Thus, when benzyl alcohol was substituted with a methylenedioxy, two methoxy or three methoxy groups, a cyclooligomerisation process was induced. Unsubstituted, methyl and methoxy benzyl alcohols yielded linear oligomers. In addition, computational chemistry calculations were performed to establish a validated mechanistic pathway to explain the growth of the obtained linear oligomers.

Test of Hydrogen-Oxygen PEM Fuel Cell Stack at NASA Glenn Research Center

Science.gov (United States)

Bents, David J.; Scullin, Vincent J.; Chang, Bei-Jiann; Johnson, Donald W.; Garcia, Christopher P.; Jakupca, Ian J.

2003-01-01

This paper describes performance characterization tests of a 64 cell hydrogen oxygen PEM fuel cell stack at NASA Glenn Research Center in February 2003. The tests were part of NASA's ongoing effort to develop a regenerative fuel cell for aerospace energy storage applications. The purpose of the tests was to verify capability of this stack to operate within a regenerative fuel cell, and to compare performance with earlier test results recorded by the stack developer. Test results obtained include polarization performance of the stack at 50 and 100 psig system pressure, and a steady state endurance run at 100 psig. A maximum power output of 4.8 kWe was observed during polarization runs, and the stack sustained a steady power output of 4.0 kWe during the endurance run. The performance data obtained from these tests compare reasonably close to the stack developer's results although some additional spread between best to worst performing cell voltages was observed. Throughout the tests, the stack demonstrated the consistent performance and repeatable behavior required for regenerative fuel cell operation.

Analyses of Large Coal-Based SOFCs for High Power Stack Block Development

Energy Technology Data Exchange (ETDEWEB)

Recknagle, Kurtis P; Koeppel, Brian J

2010-10-01

This report summarizes the numerical modeling and analytical efforts for SOFC stack development performed for the coal-based SOFC program. The stack modeling activities began in 2004, but this report focuses on the most relevant results obtained since August 2008. This includes the latter half of Phase-I and all of Phase-II activities under technical guidance of VPS and FCE. The models developed to predict the thermal-flow-electrochemical behaviors and thermal-mechanical responses of generic planar stacks and towers are described. The effects of cell geometry, fuel gas composition, on-cell reforming, operating conditions, cell performance, seal leak, voltage degradation, boundary conditions, and stack height are studied. The modeling activities to evaluate and achieve technical targets for large stack blocks are described, and results from the latest thermal-fluid-electrochemical and structural models are summarized. Modeling results for stack modifications such as scale-up and component thickness reduction to realize cost reduction are presented. Supporting modeling activities in the areas of cell fabrication and loss of contact are also described.

Rozšíření modulů OpenStack pro platformu Ansible

OpenAIRE

Šamalík, Adam

2016-01-01

OpenStack je cloudová platforma s distribuovanou architekturou, jejíž instalace je velice komplexní. V této práci navrhnu Ansible Playbook (automatický instalační skript), který OpenStack nainstaluje. OpenStack is a cloud platform with distributed architecture that is very complex to deploy. In this thesis, I will design an Ansible playbok (automatic deployment script) to deploy a custom OpenStack architecture. C

The stack on software and sovereignty

CERN Document Server

Bratton, Benjamin H

2016-01-01

A comprehensive political and design theory of planetary-scale computation proposing that The Stack -- an accidental megastructure -- is both a technological apparatus and a model for a new geopolitical architecture.

National Spherical Torus Experiment (NSTX) Center Stack Upgrade

International Nuclear Information System (INIS)

Neumeyer, C.; Avasarala, S.; Chrzanowski, J.; Dudek, L.; Fan, H.; Hatcher, H.; Heitzenroeder, P.; Menard, J.; Ono, M.; Ramakrishnan, S.; Titus, P.; Woolley, R.; Zhan, H.

2009-01-01

The purpose of the NSTX Center Stack Upgrade project is to expand the NSTX operational space and thereby the physics basis for next-step ST facilities. The plasma aspect ratio (ratio of plasma major to minor radius) of the upgrade is increased to 1.5 from the original value of 1.26, which increases the cross sectional area of the center stack by a factor of ∼ 3 and makes possible higher levels of performance and pulse duration.

Thermoacoustic design using stem of goose down stack

Science.gov (United States)

Farikhah, Irna; Ristanto, Sigit; Idrus, Hadiyati; Kaltsum, Ummi; Faisal, Affandi; Setiawan, Ihsan; Setio Utomo, Agung Bambang

2012-09-01

Many refrigerators using CFC as a refrigerant are seen as the cause of the depletion of ozone. Hence, thermoacoustic was chosen as an alternative refrigerator that safe for environment. There are many variable that influenced the optimization of thermoacoustic design. One of them is thermal conductivity of material of stack. The Stack material must have a low thermal conductivity. In this research we used organic stack made of stem of goose down. It has superior thermal insulating. It means that they have the lowest thermal conductivity. The system uses no refrigerant or compressor, and the only mechanical moving part is the loudspeaker connected to a signal generator that produces the acoustic. The working fluid is air and the material of resonator is stainless steel. A series test on the laboratory found that there is a decrease of 5°C in temperature for about 2 minutes.

Absorption spectra of AA-stacked graphite

International Nuclear Information System (INIS)

Chiu, C W; Lee, S H; Chen, S C; Lin, M F; Shyu, F L

2010-01-01

AA-stacked graphite shows strong anisotropy in geometric structures and velocity matrix elements. However, the absorption spectra are isotropic for the polarization vector on the graphene plane. The spectra exhibit one prominent plateau at middle energy and one shoulder structure at lower energy. These structures directly reflect the unique geometric and band structures and provide sufficient information for experimental fitting of the intralayer and interlayer atomic interactions. On the other hand, monolayer graphene shows a sharp absorption peak but no shoulder structure; AA-stacked bilayer graphene has two absorption peaks at middle energy and abruptly vanishes at lower energy. Furthermore, the isotropic features are expected to exist in other graphene-related systems. The calculated results and the predicted atomic interactions could be verified by optical measurements.

Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation

International Nuclear Information System (INIS)

Schaeublin, R.; Almazouzi, A.; Dai, Y.; Osetsky, Yu.N.; Victoria, M.

2000-01-01

The visibility of conventional transmission electron microscopy (CTEM) images of small crystalline defects generated by molecular dynamics (MD) simulation is investigated. Faulted interstitial dislocation loops in Al smaller than 2 nm in diameter and stacking fault tetrahedra (SFT) in Cu smaller than 4 nm in side are assessed. A recent approach allowing to simulate the CTEM images of computer generated samples described by their atomic positions is applied to obtain bright field and weak beam images. For the dislocation loop-like cluster it appears that the simulated image is comparable to experimental images. The contrast of the g(3.1g) near weak beam image decreases with decreasing size of the cluster but is still 20% of the background intensity for a 2 interstitial cluster. This indicates a visibility at the limit of the experimental background noise. In addition, the cluster image size, which is here always larger than the real size, saturates at about 1 nm when the cluster real size decreases below 1 nm, which corresponds to a cluster of 8 interstitials. For the SFT in Cu the g(6.1g) weak beam image is comparable to experimental images. It appears that the image size is larger than the real size by 20%. A large loss of the contrast features that allows to identify an SFT is observed on the image of the smallest SFT (21 vacancies)

Development of a Three Dimensional Neural Sensing Device by a Stacking Method

Directory of Open Access Journals (Sweden)

Chih-Wei Chang

2010-04-01

Full Text Available This study reports a new stacking method for assembling a 3-D microprobe array. To date, 3-D array structures have usually been assembled with vertical spacers, snap fasteners and a supporting platform. Such methods have achieved 3-D structures but suffer from complex assembly steps, vertical interconnection for 3-D signal transmission, low structure strength and large implantable opening. By applying the proposed stacking method, the previous techniques could be replaced by 2-D wire bonding. In this way, supporting platforms with slots and vertical spacers were no longer needed. Furthermore, ASIC chips can be substituted for the spacers in the stacked arrays to achieve system integration, design flexibility and volume usage efficiency. To avoid overflow of the adhesive fluid during assembly, an anti-overflow design which made use of capillary action force was applied in the stacking method as well. Moreover, presented stacking procedure consumes only 35 minutes in average for a 4 × 4 3-D microprobe array without requiring other specially made assembly tools. To summarize, the advantages of the proposed stacking method for 3-D array assembly include simplified assembly process, high structure strength, smaller opening area and integration ability with active circuits. This stacking assembly technique allows an alternative method to create 3-D structures from planar components.

Three dimensional analysis of planar solid oxide fuel cell stack considering radiation

Energy Technology Data Exchange (ETDEWEB)

Tanaka, T.; Inui, Y.; Urata, A.; Kanno, T. [Department of Electrical and Electronic Engineering, Toyohashi University of Technology, Tempaku-cho, Toyohashi 441-8580 (Japan)

2007-05-15

The authors have been engaged in numerical simulations of the planar type solid oxide fuel cell (SOFC) to make clear the dependence of the cell performance on its operating conditions. Up to now, the authors have already developed the simulation codes for the one channel region and the single cell plate in its cell stack. To calculate accurately the effect of radiation heat transfer from the cell stack surfaces, however, a code that can treat the whole cell stack is necessary. In the present study, therefore, the authors newly develop a three dimensional simulation code of the planar SOFC stack, and the detailed effect of the radiation heat transfer is investigated. It is made clear that the conventional codes are sufficiently accurate, and the newly developed whole cell stack code is not inevitable to predict the maximum cell temperature. This is because the thermal conductivity of the cell materials made of ceramics is very small, and the central part of the cell stack is almost free from the influence of radiation heat transfer. On the other hand, the stack simulation is needed to calculate accurately the cell voltage because the radiation heat transfer reduces it when the ambient temperature is low. The bad influence of low ambient temperature on the voltage is, however, small and relatively high voltage is obtained even when the ambient temperature is very low. (author)

Frequency domain method for the stack of seismic and radar data

Energy Technology Data Exchange (ETDEWEB)

Zhou, H; Sato, M [Tohoku University, Sendai (Japan); Xu, S

1997-10-22

With relation to the stacking method of elastic wave and radar wave, the frequency domain stacking method using the Fourier conversion was proposed as a method for automatically removing errors in time correction leaving advantages of the conventional horizontal stacking method. Concerning an example of wave motion with the same wave form and time difference, as a result of the analysis conducted by this method, it was found that not only effects are kept of suppressing random noise and regular noise in the conventional horizontal stacking method, but the resolution in the original wave motion data is kept. In the example, amplitude of the noise was a half of the wave motion signal, but if it is more than 0.85 times of the wave motion signal, favorable result cannot be obtained in this method. In the analysis in the area where time correction is very difficult and the correction cannot be made completely, it is useful also for the time domain stacking method to acquire data on high resolution of elastic wave and radar wave. 4 refs., 2 figs.

Fe4 cluster and a buckled macrocycle complex from the reduction of [(dmgBF2)2Fe(L)2] (L = MeCN, (t)Bu(i)NC).

Science.gov (United States)

Rose, Michael J; Winkler, Jay R; Gray, Harry B

2012-02-20

We report the syntheses, X-ray structures, and reductive electrochemistry of the Fe(II) complexes [(dmgBF(2))(2)Fe(MeCN)(2)] (1; dmg = dimethylglyoxime, MeCN = acetonitrile) and [(dmgBF(2))Fe((t)Bu(i)NC)(2)] (2; (t)Bu(i)NC = tert-butylisocyanide). The reaction of 1 with Na/Hg amalgam led to isolation and the X-ray structure of [(dmgBF(2))(2)Fe(glyIm)] (3; glyIm = glyimine), wherein the (dmgBF(2))(2) macrocyclic frame is bent to accommodate the binding of a bidentate apical ligand. We also report the X-ray structure of a rare mixed-valence Fe(4) cluster with supporting dmg-type ligands. In the structure of [(dmg(2)BF(2))(3)Fe(3)((1)/(2)dmg)(3)Fe(O)(6)] (4), the (dmgBF(2))(2) macrocycle has been cleaved, eliminating BF(2) groups. Density functional theory calculations and electron paramagnetic resonance data are in accordance with a central Fe(III) ion surrounded by three formally Fe(II)dmg(2)BF(2) units.

Stack semantics of type theory

DEFF Research Database (Denmark)

Coquand, Thierry; Mannaa, Bassel; Ruch, Fabian

2017-01-01

We give a model of dependent type theory with one univalent universe and propositional truncation interpreting a type as a stack, generalizing the groupoid model of type theory. As an application, we show that countable choice cannot be proved in dependent type theory with one univalent universe...

Dual stacked partial least squares for analysis of near-infrared spectra

Energy Technology Data Exchange (ETDEWEB)

Bi, Yiming [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Xie, Qiong, E-mail: yimbi@163.com [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie [Institute of Automation, Chinese Academy of Sciences, 100190 Beijing (China); Zhao, Yuhui [School of Economics and Business, Northeastern University at Qinhuangdao, 066000 Qinhuangdao City (China); Li, Changwen [Food Research Institute of Tianjin Tasly Group, 300410 Tianjin (China)

2013-08-20

Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications.

Dual stacked partial least squares for analysis of near-infrared spectra

International Nuclear Information System (INIS)

Bi, Yiming; Xie, Qiong; Peng, Silong; Tang, Liang; Hu, Yong; Tan, Jie; Zhao, Yuhui; Li, Changwen

2013-01-01

Graphical abstract: -- Highlights: •Dual stacking steps are used for multivariate calibration of near-infrared spectra. •A selective weighting strategy is introduced that only a subset of all available sub-models is used for model fusion. •Using two public near-infrared datasets, the proposed method achieved competitive results. •The method can be widely applied in many fields, such as Mid-infrared spectra data and Raman spectra data. -- Abstract: A new ensemble learning algorithm is presented for quantitative analysis of near-infrared spectra. The algorithm contains two steps of stacked regression and Partial Least Squares (PLS), termed Dual Stacked Partial Least Squares (DSPLS) algorithm. First, several sub-models were generated from the whole calibration set. The inner-stack step was implemented on sub-intervals of the spectrum. Then the outer-stack step was used to combine these sub-models. Several combination rules of the outer-stack step were analyzed for the proposed DSPLS algorithm. In addition, a novel selective weighting rule was also involved to select a subset of all available sub-models. Experiments on two public near-infrared datasets demonstrate that the proposed DSPLS with selective weighting rule provided superior prediction performance and outperformed the conventional PLS algorithm. Compared with the single model, the new ensemble model can provide more robust prediction result and can be considered an alternative choice for quantitative analytical applications

User Driven Image Stacking for ODI Data and Beyond via a Highly Customizable Web Interface

Science.gov (United States)

Hayashi, S.; Gopu, A.; Young, M. D.; Kotulla, R.

2015-09-01

While some astronomical archives have begun serving standard calibrated data products, the process of producing stacked images remains a challenge left to the end-user. The benefits of astronomical image stacking are well established, and dither patterns are recommended for almost all observing targets. Some archives automatically produce stacks of limited scientific usefulness without any fine-grained user or operator configurability. In this paper, we present PPA Stack, a web based stacking framework within the ODI - Portal, Pipeline, and Archive system. PPA Stack offers a web user interface with built-in heuristics (based on pointing, filter, and other metadata information) to pre-sort images into a set of likely stacks while still allowing the user or operator complete control over the images and parameters for each of the stacks they wish to produce. The user interface, designed using AngularJS, provides multiple views of the input dataset and parameters, all of which are synchronized in real time. A backend consisting of a Python application optimized for ODI data, wrapped around the SWarp software, handles the execution of stacking workflow jobs on Indiana University's Big Red II supercomputer, and the subsequent ingestion of the combined images back into the PPA archive. PPA Stack is designed to enable seamless integration of other stacking applications in the future, so users can select the most appropriate option for their science.

Reexamination of the ISABELLE box car stacking scheme

International Nuclear Information System (INIS)

Chasman, R.

1975-01-01

Box car stacking of ISABELLE after acceleration of the fundamental frequency in the AGS is reviewed with the present ISABELLE parameters and examined with regard to longitudinal impedence requirements. The scheme results in an impedance tolerance of Z/n less than or equal to 30 Ω compared to Z/n less than or equal to 5 Ω obtained for rf stacking. However, to meet the claimed luminosity, the AGS performance demands are increased above those assumed in the ISABELLE proposal

Seismic fragility of ventilation stack of nuclear power plant

International Nuclear Information System (INIS)

Nefedov, S.S.; Yugai, T.Z.; Kalinkin, I.V.; Vizir, P.L.

2003-01-01

Fragility study of safety related elements is necessary step in seismic PSA of nuclear power plant (NPP). In present work fragility was analyzed after the example of the ventilation stack of NPP. Ventilation stack, considered in present work, is a separately erected construction with height of 100 m made of cast-in-place reinforced concrete. In accordance with IAEA terminology fragility of element is defined as conditional probability of its failure at given level of seismic loading. Failure of a ventilation stack was considered as development of the plastic hinge in some section of a shaft. Seismic ground acceleration a, which corresponds to failure, could be defined as limit seismic acceleration of ventilation stack [a]. Limit seismic acceleration [a] was considered as random value. Sources of its variation are connected with stochastic nature of factors determining it (properties of construction materials, soils etc.), and also with uncertainties of existing analytical techniques. Random value [a] was assumed to be distributed lognormally. Median m[a] and logarithmically standard deviation β of this distribution were defined by 'scaling method' developed by R.P. Kennedy et al. Using this values fragility curves were plotted for different levels of confidence probability. (author)

Die-stacking architecture

CERN Document Server

Xie, Yuan

2015-01-01

The emerging three-dimensional (3D) chip architectures, with their intrinsic capability of reducing the wire length, promise attractive solutions to reduce the delay of interconnects in future microprocessors. 3D memory stacking enables much higher memory bandwidth for future chip-multiprocessor design, mitigating the ""memory wall"" problem. In addition, heterogenous integration enabled by 3D technology can also result in innovative designs for future microprocessors. This book first provides a brief introduction to this emerging technology, and then presents a variety of approaches to design

Stacking fault growth of FCC crystal: The Monte-Carlo simulation approach

International Nuclear Information System (INIS)

Jian Jianmin; Ming Naiben

1988-03-01

The Monte-Carlo method has been used to simulate the growth of the FCC (111) crystal surface, on which is presented the outcrop of a stacking fault. The comparison of the growth rates has been made between the stacking fault containing surface and the perfect surface. The successive growth stages have been simulated. It is concluded that the outcrop of stacking fault on the crystal surface can act as a self-perpetuating step generating source. (author). 7 refs, 3 figs

Molecular structure and interactions of nucleic acid components in nanoparticles: ab initio calculations

International Nuclear Information System (INIS)

Rubin, Yu.V.; Belous, L.F.

2012-01-01

Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A). Modern quantum-mechanical methods and softwares allow one to perform ab initio calculations of the systems consisting of 150-200 atoms with enough large basis sets (for example, 6-31G * ). The aim of this work is to reveal the peculiarities of molecular and electronic structures, as well as the energy features of nanoparticles of nucleic acid components. We had carried out ab initio calculations of the molecular structure and interactions in the stacking dimer, trimer, and tetramer of nucleic base pairs and in the stacking (TpG)(ApC) dimer and (TpGpC) (ApCpG) trimer of nucleotides, which are small DNA fragments. The performed calculations of molecular structures of dimers and trimers of nucleotide pairs showed that the interplanar distance in the structures studied is equal to 3.2 A on average, and the helical angle in a trimer is approximately equal to 30 o : The distance between phosphor atoms in neighboring chains is 13.1 A. For dimers and trimers under study, we calculated the horizontal interaction energies. The analysis of interplanar distances and angles between nucleic bases and their pairs in the calculated short oligomers of nucleic acid base pairs (stacking dimer, trimer, and tetramer) has been carried out. Studies of interactions in the calculated short oligomers showed a considerable role of the cross interaction in the stabilization of the structures. The contribution of cross interactions to the horizontal interactions grows with the length of an oligomer. Nanoparticle components get electric charges in nanoparticles. Longwave low-intensity bands can appear in the electron spectra of nanoparticles.

Reliability prediction of large fuel cell stack based on structure stress analysis

Science.gov (United States)

Liu, L. F.; Liu, B.; Wu, C. W.

2017-09-01

The aim of this paper is to improve the reliability of Proton Electrolyte Membrane Fuel Cell (PEMFC) stack by designing the clamping force and the thickness difference between the membrane electrode assembly (MEA) and the gasket. The stack reliability is directly determined by the component reliability, which is affected by the material property and contact stress. The component contact stress is a random variable because it is usually affected by many uncertain factors in the production and clamping process. We have investigated the influences of parameter variation coefficient on the probability distribution of contact stress using the equivalent stiffness model and the first-order second moment method. The optimal contact stress to make the component stay in the highest level reliability is obtained by the stress-strength interference model. To obtain the optimal contact stress between the contact components, the optimal thickness of the component and the stack clamping force are optimally designed. Finally, a detailed description is given how to design the MEA and gasket dimensions to obtain the highest stack reliability. This work can provide a valuable guidance in the design of stack structure for a high reliability of fuel cell stack.

40 CFR 63.7296 - What emission limitations must I meet for battery stacks?

Science.gov (United States)

2010-07-01

... for battery stacks? 63.7296 Section 63.7296 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY..., Quenching, and Battery Stacks Emission Limitations and Work Practice Standards § 63.7296 What emission limitations must I meet for battery stacks? You must not discharge to the atmosphere any emissions from any...

Dysprosium complexes with the tetraphenylporphyrin macrocyclic ligand

International Nuclear Information System (INIS)

Martinez M, V.; Padilla, J.; Ramirez, F.M.

1992-04-01

In this report, the results obtained on the synthesis, characterization and study of the chemical behavior of dysprosium complex with the acetylacetone chelating agent (Hacac) and the tetraphenylporphyrin macrocyclic ligand (H 2 TFP) are given. Based on the literature but according to our necessities and interest, the appropriate methodology settled down from the synthesis of prime matters until the obtaining and characterization of the products. The acetyl acetonate complex was obtained of mono hydrated dysprosium [Dy(acac) 3 . H 2 0] and trihydrated [Dy(acac) 3 .3 H 2 0], the mono tetra phenyl porphyrinate [Dy(TFP)(acac). 2 ac] the double sandwich of the dysprosium porphyrinate [Dy(TFP) 2 ] and the triple sandwich of the dysprosium porphyrinate [Dy(TFP) 3 . 2 TCB] (TCB = trichlorobenzene). Its were characterized by their melting points, solubility, IR, UV, TGA and DTA both first and besides the techniques already mentioned for NMR'H, RPE and Magnetic susceptibility the three last complexes. From the spectroscopic point of view, IR and RPE its suggested the existence of a complex of inverse mixed valence [Dy(TFP) 2- (TFP) 1- ] for the Dy(TFP) 2 as a result of the existence of the free radical (TFP' 1- and that it was not in none of the other porphyrin compounds. In the NMR'H spectra of the compounds were not observed signals in the region from 0 to 10 ppm that which shows that the dysprosium complexes in special those of the porphyrin type are highly paramagnetic and its could be used as displacement reagents, creators of images and contrast agents of great utility in these days in studies of NMR, technique today by today used in medical diagnoses. (Author)

296-B-5 Stack monitoring and sampling system annual system assessment report

International Nuclear Information System (INIS)

Ridge, T.M.

1995-02-01

The B Plant Administration Manual requires an annual system assessment to evaluate and report the present condition of the sampling and monitoring system associated with Stack 296-B-5 at B Plant. The sampling and monitoring system associated with stack 296-B-5 is functional and performing satisfactorily. This document is an annual assessment report of the systems associated with the 296-B-5 stack

Fuel flow distribution in SOFC stacks revealed by impedance spectroscopy

DEFF Research Database (Denmark)

Mosbæk, Rasmus Rode; Hjelm, Johan; Barfod, Rasmus

2014-01-01

As SOFC technology is moving closer to a commercial break through, methods to measure the “state-of-health” of operating stacks are becoming of increasing interest. This requires application of advanced methods for detailed electrical and electrochemical characterization during operation. An oper......As SOFC technology is moving closer to a commercial break through, methods to measure the “state-of-health” of operating stacks are becoming of increasing interest. This requires application of advanced methods for detailed electrical and electrochemical characterization during operation...... utilizations. The fuel flow distribution provides important information about the operating limits of the stack when high electrical efficiency is required....

Stacking by electroinjection with discontinuous buffers in capillary zone electrophoresis.

Science.gov (United States)

Shihabi, Zak K

2002-08-01

The work presented here demonstrates that electroinjection can be performed using discontinuous buffers, which can result in better stacking than that obtained by hydrodynamic injection. The sample can be concentrated at the tip of the capillary leaving practically the whole capillary for sample separation. This results in several advantages, such as better sample concentration, higher plate number and shorter time of stacking. However, sample introduction by electromigration is suited for samples free or low in salt content. Samples, which are high in salt content, are better introduced by the hydrodynamic injection for stacking by the discontinuous buffers. Different simple methods to introduce the discontinuity in the buffer for electroinjection are discussed.

Stack Monitoring System At PUSPATI TRIGA Reactor

International Nuclear Information System (INIS)

Zamrul Faizad Omar; Mohd Sabri Minhat; Zareen Khan Abdul Jalil Khan; Ridzuan Abdul Mutalib; Khairulezwan Abdul Manan; Nurfarhana Ayuni Joha; Izhar Abu Hussin

2014-01-01

This paper describes the current Stack Monitoring System at PUSPATI TRIGA Reactor (RTP) building. A stack monitoring system is a continuous air monitor placed at the reactor top for monitoring the presence of radioactive gaseous in the effluent air from the RTP building. The system consists of four detectors that provide the reading for background, particulate, Iodine and Noble gas. There is a plan to replace the current system due to frequent fault of the system, thus thorough understanding of the current system is required. Overview of the whole system will be explained in this paper. Some current results would be displayed and moving forward brief plan would be mentioned. (author)

Frictional forces in an SOFC stack with sliding seals

Energy Technology Data Exchange (ETDEWEB)

Yamazaki, T; Oishi, N; Namikawa, T; Yamazaki, Y [Tokyo Institute of Technology, Tokyo (Japan)

1996-06-05

The detrimental thermal stresses in planar SOFC stacks can be reduced using sliding seals. In the proposal planar stack the electrolyte film is sandwiched by YSZ support rings to release the thermal stresses. In order to estimate the strength of the support ring, the frictional forces between heat resistant alloy and YSZ were measured at 900{degree}C. The coefficient of friction between Hastelloy X and YSZ increased when they were measured lifter 144h heating. However, the coefficient of friction between HA-214 and YSZ did not increase. The measurement and a calculation of the stresses in the support rings led the result that a thickness of 0.6mm was necessary for 200mm diameter support rings under a stack pressure of 0.1kgcm{sup -2}. 6 refs., 9 figs., 1 tab.

An eighteen-membered macrocyclic ligand for actinium-225 targeted alpha therapy

International Nuclear Information System (INIS)

Thiele, Nikki A.; MacMillan, Samantha N.; Wilson, Justin J.; Rodriguez-Rodriguez, Cristina

2017-01-01

The 18-membered macrocycle H 2 macropa was investigated for 225 Ac chelation in targeted alpha therapy (TAT). Radiolabeling studies showed that macropa, at submicromolar concentration, complexed all 225 Ac (26 kBq) in 5 min at RT. [ 225 Ac(macropa)] + remained intact over 7 to 8 days when challenged with either excess La 3+ ions or human serum, and did not accumulate in any organ after 5 h in healthy mice. A bifunctional analogue, macropa-NCS, was conjugated to trastuzumab as well as to the prostate-specific membrane antigen-targeting compound RPS-070. Both constructs rapidly radiolabeled 225 Ac in just minutes at RT, and macropa-Tmab retained >99 % of its 225 Ac in human serum after 7 days. In LNCaP xenograft mice, 225 Ac-macropa-RPS-070 was selectively targeted to tumors and did not release free 225 Ac over 96 h. These findings establish macropa to be a highly promising ligand for 225 Ac chelation that will facilitate the clinical development of 225 Ac TAT for the treatment of soft-tissue metastases. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Studies of flerovium and element 115 homologs with macrocyclic extractants

Science.gov (United States)

Despotopulos, John Dustin

Study of the chemistry of the heaviest elements, Z ? 104, poses a unique challenge due to their low production cross-sections and short half-lives. Chemistry also must be studied on the one-atom-at-a-time scale, requiring automated, fast, and very efficient chemical schemes. Recent studies of the chemical behavior of copernicium (Cn, element 112) and flerovium (Fl, element 114) together with the discovery of isotopes of these elements with half-lives suitable for chemical studies have spurred a renewed interest in the development of rapid systems designed to study the chemical properties of elements with Z ≥ 114. This dissertation explores both extraction chromatography and solvent extraction as methods for development of a rapid chemical separation scheme for the homologs of flerovium (Pb, Sn, Hg) and element 115 (Bi, Sb), with the goal of developing a chemical scheme that, in the future, can be applied to on-line chemistry of both Fl and element 115. Macrocyclic extractants, specifically crown ethers and their derivatives, were chosen for these studies. Carrier-free radionuclides, used in these studies, of the homologs of Fl and element 115 were obtained by proton activation of high purity metal foils at the Lawrence Livermore National Laboratory (LLNL) Center for Accelerator Mass Spectrometry (CAMS): natIn(p,n)113Sn, natSn(p,n)124Sb, and Au(p,n)197m,gHg. The carrier-free activity was separated from the foils by novel separation schemes based on ion exchange and extraction chromatography techniques. Carrier-free Pb and Bi isotopes were obtained from development of a novel generator based on cation exchange chromatography using the 232U parent to generate 212Pb and 212Bi. Crown ethers show high selectivity for metal ions based on their size compared to the negatively charged cavity of the ether. Extraction by crown ethers occur based on electrostatic ion-dipole interactions between the negatively charged ring atoms (oxygen, sulfur, etc.) and the positively

Turn on macrocyclic chemosensor for Al3+ ion with facile synthesis and application in live cell imaging

Science.gov (United States)

Ezhumalai, Dhineshkumar; Mathivanan, Iyappan; Chinnadurai, Anbuselvan

2018-06-01

An effort of a new Schiff base macrocyclic chemosensor, 14‑methyl‑2,6,8,12,14,18‑hexaaza‑1,7,13(1,2),4,10,16(1,4)‑hexabenzenacyclooctadecaphane‑2,5,8,11,14,17‑hexaene (me1) and 14,74‑dimethyl‑2,6,8,12,14,18‑hexaaza‑1,7,13(1,2),4,10,16(1,4)‑hexabenzenacyclooctadecadecaphane‑2,5,8,11,14,17‑hexaene (dm2), which enables selective sensing of Al3+ in aqueous DMF were synthesized by a simplistic one-step condensation reaction of macrocyclic compounds. The probe me1 and dm2 characterized by elemental analysis, FT-IR, 1H and 13C NMR, LC-MS spectral techniques. The compounds as mentioned above subjected to FE-SEM with EDS and elemental color mapping. On addition of Al3+, the fluorescent probe me1 and dm2 induces turn-on responses in both absorption and sensing spectra by a PET mechanism. The receptor me1 and dm2 serve highly selective, sensitive and turn-on detection of Al3+. Further, they did not interfere with other cations present in biological or environmental samples. The detection limit is found to be 3 μM and 5 μM. From the view of cytotoxic activity, the ability of these compounds me1 and dm2 to inhibit the growth of KB cell lines examined. The chelating functionality of compounds me1 and dm2 examined for their inhibitory properties of KB cell, live cell images. The compounds me1 and dm2 subjected to theoretical studies by DFT-B3LYP invoking the 6-31G level of theory. The energy of the HOMO and LUMO has been established.

A small mono-polar direct methanol fuel cell stack with passive operation

Science.gov (United States)

Chan, Y. H.; Zhao, T. S.; Chen, R.; Xu, C.

A passive direct methanol fuel cell (DMFC) stack that consists of six unit cells was designed, fabricated, and tested. The stack was tested with different methanol concentrations under ambient conditions. It was found that the stack performance increased when the methanol concentration inside the fuel tank was increased from 2.0 to 6.0 M. The improved performance is primarily due to the increased cell temperature as a result of the exothermic reaction between the permeated methanol and oxygen on the cathode. Moreover, the increased cell temperature enhanced the water evaporation rate on the air-breathing cathode, which significantly reduced water flooding on the cathode and further improved the stack performance. This passive DMFC stack, providing 350 mW at 1.8 V, was successfully applied to power a seagull display kit. The seagull display kit can continuously run for about 4 h on a single charge of 25 cm 3 4.0-M methanol solution.

Stacks with TiN/titanium as the bipolar plate for PEMFCs

International Nuclear Information System (INIS)

Ren, Zhijun; Zhang, Dongming; Wang, Zaiyi

2012-01-01

Proton exchange membrane fuel cell (PEMFC) is a potential alternative for the internal combustion engine. But many problems, such as metallic bipolar plate instead of graphite bipolar plate to decrease the cost, should be solved before its application. Based on the previous results that single cell with TiN/Ti as bipolar plates shows high performance and enough long-time durability, the progress on the stacks with TiN/Ti as bipolar plates is reported in this manuscript. Till now seldom report is focused on stacks because of the complicated processing technique, especially for that with TiN/Ti as bipolar plate. The flow field in the plate is punched from titanium deformation, and two plates are welded by laser welding to form one piece of bipolar plate. The adopted processing techniques for stacks with TiN/Ti as bipolar plate exhibit advantage and feasibility in industry. The power density by weight for the stack is as high as 1353 W kg −1 , although it still has space to be improved. Next work should be focused on the design of flow channel parameters and flow field type based on plastic deformation of metal materials. -- Highlights: ► The progress on the stacks with TiN/Ti as bipolar plates is reported. ► The adopted processing techniques exhibit feasibility in industry. ► The power density by weight for the stack is as high as 1353 W kg −1 .

Efficient Context Switching for the Stack Cache: Implementation and Analysis

DEFF Research Database (Denmark)

Abbaspourseyedi, Sahar; Brandner, Florian; Naji, Amine

2015-01-01

, the analysis of the stack cache was limited to individual tasks, ignoring aspects related to multitasking. A major drawback of the original stack cache design is that, due to its simplicity, it cannot hold the data of multiple tasks at the same time. Consequently, the entire cache content needs to be saved...

Optimal Stack Layout in a Sea Container Terminal with Automated Lifting Vehicles

OpenAIRE

Roy, D.; Gupta, A.; Parhi, S.; de Koster, M.B.M.

2014-01-01

textabstractContainer terminal performance is largely determined by its design decisions, which include the number and type of quay cranes (QCs), stack cranes (SCs), transport vehicles, vehicle travel path, and stack layout. The terminal design process is complex because it is affected by factors such as topological constraints, stochastic interactions among the quayside, vehicle transport and stackside operations. Further, the orientation of the stack layout (parallel or perpendicular to the...

Biomechanical Assessment of Motor Abilities in Male Handball Players During the Annual Training Macrocycle

Directory of Open Access Journals (Sweden)

Sacewicz Tomasz

2016-12-01

Full Text Available Introduction. The aim of the study was to determine the torque of the knee extensors and flexors of the lead lower limb, the torque of the shoulder extensors and flexors of the dominant upper limb, and the torque generated by the muscles of the kinematic chain going from the trail lower limb to the hand of the dominant limb in male handball players during the annual training macrocycle. Changes in jump height and throwing velocity were also investigated. Material and methods. The study involved 13 handball players from a Polish second-league team. The measurements were performed four times: at the beginning of the preparation period, at the beginning of the season, at the end of the first part of the season, and at the end of the second part of the season. Torque was measured in isokinetic and isometric conditions. Jumping ability was tested using a piezoelectric platform, and throwing velocity was measured with a speed radar gun. Results. The study found statistically significant differences between the relative torque values of the knee extensors (p < 0.002 and flexors (p < 0.003 of the lead leg measured in isokinetic conditions between the first three measurements and the final one. Isokinetic measurement of the torque of the muscles of the kinematic chain going from the trail leg to the hand of the dominant arm decreased in a statistically significant way at the end of the season. As for the results of the measurement of the torque of the shoulder extensors and flexors in static conditions, no statistically significant differences were observed between the four measurements. However, statistically significant differences were noted in jumping ability and throwing velocity in the annual training macrocycle. Conclusions. The results of the study indicate that there is a need to perform regular assessments of players’ strength and jumping ability during the competition period. There is a need to modify the training methods used during the

High-performance liquid chromatographic enantioseparation of 2-aminomono- and dihydroxycyclopentanecarboxylic and 2-aminodihydroxycyclohexanecarboxylic acids on macrocyclic glycopeptide-based phases.

Science.gov (United States)

Berkecz, Róbert; Ilisz, István; Benedek, Gabriella; Fülöp, Ferenc; Armstrong, Daniel W; Péter, Antal

2009-02-06

The direct separation of the enantiomers of four 2-aminomono- or dihydroxycyclopentanecarboxylic acids and four 2-aminodihydroxycyclohexanecarboxylic acids was performed on chiral stationary phases containing macrocyclic glycopeptide antibiotics such as teicoplanin (Astec Chirobiotic T and T2), teicoplanin aglycone (Chirobiotic TAG) or ristocetin A (Chirobiotic R) as chiral selectors. The effects of the nature of organic modifiers, the pH, the mobile phase composition and the structures of the analytes on the separation were investigated. Chirobiotic TAG, and in some cases Chirobiotic T, proved to be the most useful of these columns. The elution sequence was determined in most cases.

Stacked magnet superconducting bearing

International Nuclear Information System (INIS)

Rigney, T.K. II; Saville, M.P.

1993-01-01

A superconducting bearing is described, comprising: a plurality of permanent magnets magnetized end-to-end and stacked side-by-side in alternating polarity, such that flux lines flow between ends of adjacent magnets; isolating means, disposed between said adjacent magnets, for reducing flux leakage between opposing sides of said adjacent magnets; and a member made of superconducting material having at least one surface in communication with said flux lines

Iridium Interfacial Stack (IRIS)

Science.gov (United States)

Spry, David James (Inventor)

2015-01-01

An iridium interfacial stack ("IrIS") and a method for producing the same are provided. The IrIS may include ordered layers of TaSi.sub.2, platinum, iridium, and platinum, and may be placed on top of a titanium layer and a silicon carbide layer. The IrIS may prevent, reduce, or mitigate against diffusion of elements such as oxygen, platinum, and gold through at least some of its layers.

Chernobyl risk reduction via ventilation stack repair: a successful international project

International Nuclear Information System (INIS)

Gore, B.F.; Glukhov, A.Y.; Schmidt, J.P.; Vargo, G.I.; Osterloh, J.V.; Kupny, V.I.; Korneev, A.A.; Matvejev, Y.A.

1999-01-01

The recently completed project to repair the ChNPP Unit 3/4 ventilation stack is the first international project providing a direct physical improvement and safety upgrade at the Shelter (Ukrytie) facility. The 1986 explosion at Chernobyl NPP Unit 4 severely damaged the ventilation stack framework of bracing and its foundation. At one node, where six elements of the framework joined together, one element was completely missing one element was torn from the node and left hanging from its other end, and one element was badly bent and dented. Foundation supports were knocked measurably off plumb. Repair of the ChNPP ventilation stack is the first international project providing direct physical improvement and safety upgrade at the Shelter facility. The repairs have restored the stack to full design strength, from an emergency condition with a high probability of collapse

Device for equalizing molten electrolyte content in a fuel cell stack

Science.gov (United States)

Smith, J.L.

1985-12-23

A device for equalizing the molten electrolyte content throughout the height of a fuel cell stack is disclosed. The device includes a passageway for electrolyte return with electrolyte wettable wicking material in the opposite end portions of the passageway. One end portion is disposed near the upper, negative end of the stack where electrolyte flooding occurs. The second end portion is placed near the lower, positive end of the stack where electrolyte is depleted. Heating means are provided at the upper portion of the passageway to increase electrolyte vapor pressure in the upper wicking material. The vapor is condensed in the lower passageway portion and conducted as molten electrolyte in the lower wick to the positive end face of the stack. An inlet is provided to inject a modifying gas into the passageway and thereby control the rate of electrolyte return.

Preparations and crystal structures of 8 coordinate uranyl(VI) complexes having macrocyclic ligands derived from pyrroledicarboxialdehydes and diamines

International Nuclear Information System (INIS)

Komagine, J.; Takeda, M.; Takahashi, M.

2006-01-01

Six 8-coordinate uranyl(VI) complexes with macrocyclic Schiff base ligands derived from 2,6-pyrroledicarboxialdehyde and diamines are prepared and the crystal structures for two of them are determined focusing on the relation between the size of the ligands and U-N bond distances. No difference in average uranyl bond distances and bond angles are observed between [UO 2 (bipytn)](a) and [UO 2 (bipydmtn)](b). U-N bonds of these complexes are, however, not equal; the U-N(pyrrole) bonds [2.45(a), 2.44(b) A] are much shorter than the U-N(imine) bonds [2.67(a), 2.67(b) A]. (author)

Effect of plagiochin E, an antifungal macrocyclic bis(bibenzyl), on cell wall chitin synthesis in Candida albicans

Institute of Scientific and Technical Information of China (English)

Xiu-zhen WU; Ai-xia CHENG; Ling-mei SUN; Hong-xiang LOU

2008-01-01

Aim: To investigate the effect of plagiochin E (PLE), an antifungal macrocyclic bis(bibenzyl) isolated from liverwort Marchantia polymorpha L, on cell wall chitin synthesis in Candida albicans. Methods: The effect of PLE on chitin synthesis in Candida albicans was investigated at the cellular and molecular lev-els. First, the ultrastructural changes were observed under transmission electron microscopy (TEM). Second, the effects of PLE on chitin synthetase (Chs) activi-ties in vitro were assayed using 6-O-dansyl-N-acetylglucosamine as a fluorescent substrate, and its effect on chitin synthesis in situ was assayed by spheroplast regeneration. Finally, real-time RT-PCR was performed to assay its effect on the expression of Chs genes (CHS). Results: Observation under TEM showed that the structure of the cell wall in Candida albicans was seriously damaged, which suggested that the antifungal activity of PLE was associated with its effect on the cell wail. Enzymatic assays and spheroplast regeneration showed that PLE inhibited chitin synthesis in vitro and in situ. The results of the PCR showed that PLE significantly downregulated the expression of CHS1, and upregulated the expression of CHS2 and CHS3. Because different Chs is regulated at different stages of transcription and post-translation, the downregulation of CHS1 would decrease the level of Chs 1 and inhibit its activity, and the inhibitory effects of PLE on Chs2 and Chs3 would be at the post-translational level or by the inhibi-tion on the enzyme-active center. Conclusion: These results indicate that the antifungal activity of PLE would be attributed to its inhibitory effect on cell wall chitin synthesis in Candida albicans.

The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.

Science.gov (United States)

Gajiwala, Ketan S; Grodsky, Neil; Bolaños, Ben; Feng, Junli; Ferre, RoseAnn; Timofeevski, Sergei; Xu, Meirong; Murray, Brion W; Johnson, Ted W; Stewart, Al

2017-09-22

The receptor tyrosine kinase family consisting of Tyro3, Axl, and Mer (TAM) is one of the most recently identified receptor tyrosine kinase families. TAM receptors are up-regulated postnatally and maintained at high levels in adults. They all play an important role in immunity, but Axl has also been implicated in cancer and therefore is a target in the discovery and development of novel therapeutics. However, of the three members of the TAM family, the Axl kinase domain is the only one that has so far eluded structure determination. To this end, using differential scanning fluorimetry and hydrogen-deuterium exchange mass spectrometry, we show here that a lower stability and greater dynamic nature of the Axl kinase domain may account for its poor crystallizability. We present the first structural characterization of the Axl kinase domain in complex with a small-molecule macrocyclic inhibitor. The Axl crystal structure revealed two distinct conformational states of the enzyme, providing a first glimpse of what an active TAM receptor kinase may look like and suggesting a potential role for the juxtamembrane region in enzyme activity. We noted that the ATP/inhibitor-binding sites of the TAM members closely resemble each other, posing a challenge for the design of a selective inhibitor. We propose that the differences in the conformational dynamics among the TAM family members could potentially be exploited to achieve inhibitor selectivity for targeted receptors. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

Histology and Gadolinium Distribution in the Rodent Brain After the Administration of Cumulative High Doses of Linear and Macrocyclic Gadolinium-Based Contrast Agents

Science.gov (United States)

Lohrke, Jessica; Frisk, Anna-Lena; Frenzel, Thomas; Schöckel, Laura; Rosenbruch, Martin; Jost, Gregor; Lenhard, Diana Constanze; Sieber, Martin A.; Nischwitz, Volker; Küppers, Astrid; Pietsch, Hubertus

2017-01-01

Objectives Retrospective studies in patients with primary brain tumors or other central nervous system pathologies as well as postmortem studies have suggested that gadolinium (Gd) deposition occurs in the dentate nucleus (DN) and globus pallidus (GP) after multiple administrations of primarily linear Gd-based contrast agents (GBCAs). However, this deposition has not been associated with any adverse effects or histopathological alterations. The aim of this preclinical study was to systematically examine differences between linear and macrocyclic GBCAs in their potential to induce changes in brain and skin histology including Gd distribution in high spatial resolution. Materials and Methods Fifty male Wistar-Han rats were randomly allocated into control (saline, n = 10 rats) and 4 GBCA groups (linear GBCAs: gadodiamide and gadopentetate dimeglumine, macrocyclic GBCAs: gadobutrol and gadoteridol; n = 10 rats per group). The animals received 20 daily intravenous injections at a dose of 2.5 mmol Gd/kg body weight. Eight weeks after the last GBCA administration, the animals were killed, and the brain and skin samples were histopathologically assessed (hematoxylin and eosin; cresyl violet [Nissl]) and by immunohistochemistry. The Gd concentration in the skin, bone, brain, and skeletal muscle samples were analyzed using inductively coupled plasma mass spectroscopy (ICP-MS, n = 4). The spatial Gd distribution in the brain and skin samples was analyzed in cryosections using laser ablation coupled with ICP-MS (LA-ICP-MS, n = 3). For the ultra-high resolution of Gd distribution, brain sections of rats injected with gadodiamide or saline (n = 1) were assessed by scanning electron microscopy coupled to energy dispersive x-ray spectroscopy and transmission electron microscopy, respectively. Results No histological changes were observed in the brain. In contrast, 4 of 10 animals in the gadodiamide group but none of the animals in other groups showed macroscopic and histological

Dose assessment for potential radionuclide emissions from stacks on the Hanford Site: NESHAP compliance

International Nuclear Information System (INIS)

Davis, W.E.; Barnett, J.M.; Kenoyer, J.L.

1994-03-01

The purpose of this document is to present the assessment results for the registered stacks on the Hanford Site for potential emissions, i.e. emissions with no control devices in place. Further, the document will identify those stacks requiring continuous monitoring, i.e. the effective dose equivalent from potential emissions >0.1 mrem/yr. The stack assessment of potential emissions was performed on 84 registered stacks on the Hanford Site. These emission sources represent individual point sources presently registered under Washington Administrative code 246-247 with the Washington Department of Health. The methods used in assessing the potential emissions from the stacks are described

Molecular Dynamics Simulation: The Behavior of Asphaltene in Crude Oil and at the Oil/Water Interface

KAUST Repository

Gao, Fengfeng

2014-12-18

Carboxyl asphaltene is commonly discussed in the petroleum industry. In most conditions, electroneutral carboxyl asphaltene molecules can be deprotonated to become carboxylate asphaltenes. Both in crude oil and at the oil/water interface, the characteristics of anionic carboxylate asphaltenes are different than those of the carboxyl asphaltenes. In this paper, molecular dynamics (MD) simulations are utilized to study the structural features of different asphaltene molecules, namely, C5 Pe and anionic C5 Pe, at the molecular level. In crude oil, the electroneutral C5 Pe molecules prefer to form a steady face-to-face stacking, while the anionic C5 Pe molecules are inclined to form face-to-face stacking and T-shaped II stacking because of the repulsion of the anionic headgroups. Anionic C5 Pe has a distinct affinity to the oil/water interface during the simulation, while the C5 Pe molecules persist in the crude oil domain. A three-stage model of anionic C5 Pe molecules adsorbed at the oil/water interface is finally developed.

Role of stacking disorder in ice nucleation.

Science.gov (United States)

Lupi, Laura; Hudait, Arpa; Peters, Baron; Grünwald, Michael; Gotchy Mullen, Ryan; Nguyen, Andrew H; Molinero, Valeria

2017-11-08

The freezing of water affects the processes that determine Earth's climate. Therefore, accurate weather and climate forecasts hinge on good predictions of ice nucleation rates. Such rate predictions are based on extrapolations using classical nucleation theory, which assumes that the structure of nanometre-sized ice crystallites corresponds to that of hexagonal ice, the thermodynamically stable form of bulk ice. However, simulations with various water models find that ice nucleated and grown under atmospheric temperatures is at all sizes stacking-disordered, consisting of random sequences of cubic and hexagonal ice layers. This implies that stacking-disordered ice crystallites either are more stable than hexagonal ice crystallites or form because of non-equilibrium dynamical effects. Both scenarios challenge central tenets of classical nucleation theory. Here we use rare-event sampling and free energy calculations with the mW water model to show that the entropy of mixing cubic and hexagonal layers makes stacking-disordered ice the stable phase for crystallites up to a size of at least 100,000 molecules. We find that stacking-disordered critical crystallites at 230 kelvin are about 14 kilojoules per mole of crystallite more stable than hexagonal crystallites, making their ice nucleation rates more than three orders of magnitude higher than predicted by classical nucleation theory. This effect on nucleation rates is temperature dependent, being the most pronounced at the warmest conditions, and should affect the modelling of cloud formation and ice particle numbers, which are very sensitive to the temperature dependence of ice nucleation rates. We conclude that classical nucleation theory needs to be corrected to include the dependence of the crystallization driving force on the size of the ice crystallite when interpreting and extrapolating ice nucleation rates from experimental laboratory conditions to the temperatures that occur in clouds.

The operation and monitoring of sewage disposal by stack injection

Energy Technology Data Exchange (ETDEWEB)

Jensen, D.A. [Alyeska Pipeline Service Co. (United States)

1994-12-31

A system that uses turbine exhaust to evaporate sewage, was described. The Alyeska Pipeline Service developed the system for isolated pump stations located in permafrost areas. The pumps moving the crude oil in the Trans Alaska Pipeline System (TAPS) were driven by simple cycle gas turbine engines which produce large amounts of waste heat. The waste heat was used to evaporate the sewage effluent, effectively destroying all pathogens in it. The process, known as `stack injection`, was recently upgraded to increase efficiency and safety. Stack injection was being used at five pump stations. Methods used to control operation of the stack injection system, and field data used to redesign the system were reviewed. 3 figs., 3 refs.

Novel cross-strand three-purine stack of the highly conserved 5'-GA/AAG-5' internal loop at the 3'-end termini of Parvovirus Genomes

Energy Technology Data Exchange (ETDEWEB)

Chou, S.-H.; Chin, K.-H. [National Chung-Hsing University, Institute of Biochemistry (China)

2001-12-15

We have used two-dimensional nuclear magnetic resonance (2D-NMR), distance geometry (DG) and molecular dynamics / energy minimization (MD/EM) methods to study a 2x3 asymmetric internal loop structure of the highly conserved '5'-(GA)/(AAG)-5' bubble' present at the 3'-end hairpin of the single-stranded DNA genome of parvoviruses. This motif contains an unpaired adenosine stacked between two bracketed sheared G{center_dot}A pairs. However, the phenomenal cross-strand G-G and A-A stacking in the tandem sheared G{center_dot}A pairs has undergone considerable change. A novel three-purine stacking pattern is observed instead; the inserted A18 base is completely un-stacked from its neighboring G17 and A19 bases, but well stacked with the cross-strand A4 and G3 bases to form a novel A4/A18/G3 stack that is different from the double G/G, A/A or quadruple G/G/G/G stack present in the 5'-(GA)/(AG)-5' or 5'-(GGA)/(AGG)-5' motifs. Unlike the bulged purine residue that usually causes about 20 degree kink in the helical axis of the parent helix when bracketed by canonical G{center_dot}C or A{center_dot}T base pairs, no significant kink is observed in the present helix containing a bulged-adenine that is bracketed by sheared G {center_dot}A pairs. The phosphodiesters connecting G3-A4 and G17-A18 residues adopt unusual {zeta} torsional angles close to the trans domain, yet that connecting A18-A19 residues resumes the normal {zeta}(g{sup -}) value. The well structured '5'-(GAA)/(AG)-5'' internal loop in the parvovirus genomes explains its resistance to single-strand specific endonuclease susceptibility.

Power sources involving ~ 300W PEMFC fuel cell stacks cooled by different media

Directory of Open Access Journals (Sweden)

Dudek Magdalena

2017-01-01

Full Text Available Two constructions of ~300W PEMFC stacks, cooled by different media, were analysed. An open-cathode ~300W PEMFC stack cooled by air (Horizon, Singapore and a PEMFC F-42 stack cooled by a liquid medium (Schunk, Germany were chosen for all of the investigations described in this paper. The potential for the design and construction of power sources involving fuel cells, as well as of a hybrid system (fuel cell-lithium battery for mobile and stationary applications, is presented and discussed. The impact of certain experimental parameters on PEMFC stack performance is analysed and discussed.

Taxonomy of multi-focal nematode image stacks by a CNN based image fusion approach.

Science.gov (United States)

Liu, Min; Wang, Xueping; Zhang, Hongzhong

2018-03-01

In the biomedical field, digital multi-focal images are very important for documentation and communication of specimen data, because the morphological information for a transparent specimen can be captured in form of a stack of high-quality images. Given biomedical image stacks containing multi-focal images, how to efficiently extract effective features from all layers to classify the image stacks is still an open question. We present to use a deep convolutional neural network (CNN) image fusion based multilinear approach for the taxonomy of multi-focal image stacks. A deep CNN based image fusion technique is used to combine relevant information of multi-focal images within a given image stack into a single image, which is more informative and complete than any single image in the given stack. Besides, multi-focal images within a stack are fused along 3 orthogonal directions, and multiple features extracted from the fused images along different directions are combined by canonical correlation analysis (CCA). Because multi-focal image stacks represent the effect of different factors - texture, shape, different instances within the same class and different classes of objects, we embed the deep CNN based image fusion method within a multilinear framework to propose an image fusion based multilinear classifier. The experimental results on nematode multi-focal image stacks demonstrated that the deep CNN image fusion based multilinear classifier can reach a higher classification rate (95.7%) than that by the previous multilinear based approach (88.7%), even we only use the texture feature instead of the combination of texture and shape features as in the previous work. The proposed deep CNN image fusion based multilinear approach shows great potential in building an automated nematode taxonomy system for nematologists. It is effective to classify multi-focal image stacks. Copyright © 2018 Elsevier B.V. All rights reserved.

Retrofitting of an improved stack monitoring system in Rajasthan atomic power station

International Nuclear Information System (INIS)

Natarajan, K.

1985-01-01

The problems encountered in the measurement of inert gas activities, iodine activity and tritium activity released through the stack in RAPS are described and the considerations for the development of improved instruments outlined. The new approach provides for better accuracy of measurement of all the relevant radioactive parameters in the stack at one centralised place. The construction work in the station for the newly conceived stack activity monitoring system is completed and the earlier equipment used is installed in the room temporarily. Development prototypes of stack inert gas monitoring system and iodine monitoring system as described in Section 5 are made and evaluated. Fabrication of new equipment for retrofitting in RAPS is in progress and these will replace the equipment temporarily installed in the station

Continued maturing of SOFC cell production technology and development and demonstration of SOFC stacks. Final report

Energy Technology Data Exchange (ETDEWEB)

2008-08-15

The overall objective of the 6385 project was to develop stack materials, components and stack technology including industrial relevant manufacturing methods for cells components and stacks. Furthermore, the project should include testing and demonstration of the stacks under relevant operating conditions. A production of 6.829 cells, twenty 75-cell stacks and a number of small stacks was achieved. Major improvements were also made in the manufacturing methods and in stack design. Two test and demonstration activities were included in the project. The first test unit was established at H.C. OErsted power plant at the Copenhagen waterfront in order to perform test of SOFC stacks. The unit will be used for tests in other projects. The second demonstration unit is the alpha prototype demonstration in a system running on natural gas in Finland. The alpha prototype demonstration system with 24 TOFC (Topsoe Fuel Cell) stacks was established and started running in October 2007 and operational experience was gained in the period from October 2007 to February 2008. (auther)

Photoswitchable Intramolecular H-Stacking of Perylenebisimide

NARCIS (Netherlands)

Wang, Jiaobing; Kulago, Artem; Browne, Wesley R.; Feringa, Ben L.

2010-01-01

Dynamic control over the formation of H- or J-type aggregates of chromophores is of fundamental importance for developing responsive organic optoelectronic materials. In this study, the first example of photoswitching between a nonstacked and an intramolecularly H-stacked arrangement of

Annex I.G. Demolition of the G1 stack at Marcoule by toppling

International Nuclear Information System (INIS)

2005-01-01

The G1 stack at Marcoule was constructed during the first half of 1956 as a ventilation outlet for the G1 reactor, which is cooled by air. After the G1 reactor was decommissioned, the G1 stack served as a ventilation outlet for two new nuclear facilities on the site. Being no longer in compliance with regulations and having many inadequacies and uncertainties in terms of the prestressed concrete, the stack posed a potential damage risk in extreme wind or in the event of an earthquake. In 1994 it was decided that a new stack would be built to act as an outlet for the existing nuclear facilities, and that the old one would be demolished. The G1 stack was 100 m in height, 10 m in diameter and constructed with 24 vertically stacked concrete rings consisting of nine prefabricated sections, each 3.6 m in height. It was capped by a metal deflector (about 6 m in height and weighing 50 t). The inside consisted of nine semicircular tubes constructed of steel sheet metal weighing 120 t. The base of the stack consisted of the foundation, a plate and a base plate which were constructed at the site. The barrel sections were prefabricated. Construction lasted from January 1956 to June 1956. At the base, the cylindrical portion of the stack widened to form three feet extending to a depth of 7.5 m. The base plate of the stack was formed onsite to the height of 16.7 m and then prestressed using cables. A repair carried out in 1964 included adding a concrete lining of the initial rings of the cylinder up to a level of 22.1 m. Additional prestressing with the base plate and repair of the horizontal and vertical prestressing of the barrel were also carried out, leaving only 22 rings and 43 visible cables. The total mass of the stack was 2170 t, including: - Concrete: cylinder 800 t, base plate 1200 t; - Steel: internal structures 120 t, deflector 50 t. The main radiological risk was the presence of traces of tritium. The radioactive inventory for the entire stack was estimated in 2000

Temperature dependence of stacking faults in catalyst-free GaAs nanopillars.

Science.gov (United States)

Shapiro, Joshua N; Lin, Andrew; Ratsch, Christian; Huffaker, D L

2013-11-29

Impressive opto-electronic devices and transistors have recently been fabricated from GaAs nanopillars grown by catalyst-free selective-area epitaxy, but this growth technique has always resulted in high densities of stacking faults. A stacking fault occurs when atoms on the growing (111) surface occupy the sites of a hexagonal-close-pack (hcp) lattice instead of the normal face-centered-cubic (fcc) lattice sites. When stacking faults occur consecutively, the crystal structure is locally wurtzite instead of zinc-blende, and the resulting band offsets are known to negatively impact device performance. Here we present experimental and theoretical evidence that indicate stacking fault formation is related to the size of the critical nucleus, which is temperature dependent. The difference in energy between the hcp and fcc orientation of small nuclei is computed using density-function theory. The minimum energy difference of 0.22 eV is calculated for a nucleus with 21 atoms, so the population of nuclei in the hcp orientation is expected to decrease as the nucleus grows larger. The experiment shows that stacking fault occurrence is dramatically reduced from 22% to 3% by raising the growth temperature from 730 to 790 ° C. These data are interpreted using classical nucleation theory which dictates a larger critical nucleus at higher growth temperature.

Structural Interpretation of the Large Slowdown of Water Dynamics at Stacked Phospholipid Membranes for Decreasing Hydration Level: All-Atom Molecular Dynamics

Directory of Open Access Journals (Sweden)

Carles Calero

2016-04-01

Full Text Available Hydration water determines the stability and function of phospholipid membranes as well as the interaction of membranes with other molecules. Experiments and simulations have shown that water dynamics slows down dramatically as the hydration decreases, suggesting that the interfacial water that dominates the average dynamics at low hydration is slower than water away from the membrane. Here, based on all-atom molecular dynamics simulations, we provide an interpretation of the slowdown of interfacial water in terms of the structure and dynamics of water–water and water–lipid hydrogen bonds (HBs. We calculate the rotational and translational slowdown of the dynamics of water confined in stacked phospholipid membranes at different levels of hydration, from completely hydrated to poorly hydrated membranes. For all hydrations, we analyze the distribution of HBs and find that water–lipids HBs last longer than water–water HBs and that at low hydration most of the water is in the interior of the membrane. We also show that water–water HBs become more persistent as the hydration is lowered. We attribute this effect (i to HBs between water molecules that form, in turn, persistent HBs with lipids; (ii to the hindering of the H-bonding switching between water molecules due to the lower water density at the interface; and (iii to the higher probability of water–lipid HBs as the hydration decreases. Our interpretation of the large dynamic slowdown in water under dehydration is potentially relevant in understanding membrane biophysics at different hydration levels.

OpenStack cloud computing cookbook

CERN Document Server

Jackson, Kevin

2013-01-01

A Cookbook full of practical and applicable recipes that will enable you to use the full capabilities of OpenStack like never before.This book is aimed at system administrators and technical architects moving from a virtualized environment to cloud environments with familiarity of cloud computing platforms. Knowledge of virtualization and managing linux environments is expected.

Signal intensity at unenhanced T1-weighted magnetic resonance in the globus pallidus and dentate nucleus after serial administrations of a macrocyclic gadolinium-based contrast agent in children

Energy Technology Data Exchange (ETDEWEB)

Rossi Espagnet, Maria Camilla; Bernardi, Bruno; Figa-Talamanca, Lorenzo [Ospedale Pediatrico Bambino Gesu, IRCCS, Neuroradiology Unit, Imaging Department, Rome (Italy); Pasquini, Luca [Ospedale Pediatrico Bambino Gesu, IRCCS, Neuroradiology Unit, Imaging Department, Rome (Italy); University Sapienza, Neuroradiology Unit, Azienda Ospedaliera Sant' Andrea, Rome (Italy); Toma, Paolo [Ospedale Pediatrico Bambino Gesu, IRCCS, Department of Imaging, Rome (Italy); Napolitano, Antonio [Ospedale Pediatrico Bambino Gesu, IRCCS, Enterprise Risk Management, Medical Physics Department, Rome (Italy)

2017-09-15

Few studies have been conducted on the relations between T1-weighted signal intensity changes in the pediatric brain following gadolinium-based contrast agent (GBCA) exposure. The purpose of this study is to investigate the effect of multiple administrations of a macrocyclic GBCA on signal intensity in the globus pallidus and dentate nucleus of the pediatric brain on unenhanced T1-weighted MR images. This retrospective study included 50 patients, mean age: 8 years (standard deviation: 4.8 years), with normal renal function exposed to ≥6 administrations of the same macrocyclic GBCA (gadoterate meglumine) and a control group of 59 age-matched GBCA-naive patients. The globus pallidus-to-thalamus signal intensity ratio and dentate nucleus-to-pons signal intensity ratio were calculated from unenhanced T1-weighted images for both patients and controls. A mixed linear model was used to evaluate the effects on signal intensity ratios of the number of GBCA administrations, the time interval between administrations, age, radiotherapy and chemotherapy. T-test analyses were performed to compare signal intensity ratio differences between successive administrations and baseline MR signal intensity ratios in patients compared to controls. P-values were considered significant if <0.05. A significant effect of the number of GBCA administrations on relative signal intensities globus pallidus-to-thalamus (F[8]=3.09; P=0.002) and dentate nucleus-to-pons (F[8]=2.36; P=0.021) was found. The relative signal intensities were higher at last MR examination than at baseline (P<0.001). Quantitative analysis evaluation of globus pallidus:thalamus and dentate nucleus:pons of the pediatric brain demonstrated an increase after serial administrations of macrocyclic GBCA. Further research is necessary to fully understand GBCA pharmacokinetic in children. (orig.)

Moving object detection in top-view aerial videos improved by image stacking

Science.gov (United States)

Teutsch, Michael; Krüger, Wolfgang; Beyerer, Jürgen

2017-08-01

Image stacking is a well-known method that is used to improve the quality of images in video data. A set of consecutive images is aligned by applying image registration and warping. In the resulting image stack, each pixel has redundant information about its intensity value. This redundant information can be used to suppress image noise, resharpen blurry images, or even enhance the spatial image resolution as done in super-resolution. Small moving objects in the videos usually get blurred or distorted by image stacking and thus need to be handled explicitly. We use image stacking in an innovative way: image registration is applied to small moving objects only, and image warping blurs the stationary background that surrounds the moving objects. Our video data are coming from a small fixed-wing unmanned aerial vehicle (UAV) that acquires top-view gray-value images of urban scenes. Moving objects are mainly cars but also other vehicles such as motorcycles. The resulting images, after applying our proposed image stacking approach, are used to improve baseline algorithms for vehicle detection and segmentation. We improve precision and recall by up to 0.011, which corresponds to a reduction of the number of false positive and false negative detections by more than 3 per second. Furthermore, we show how our proposed image stacking approach can be implemented efficiently.

Fluxons in long and annular intrinsic Josephson junction stacks

CERN Document Server

Clauss, T; Moessle, M; Müller, A; Weber, A; Kölle, D; Kleiner, R

2002-01-01

A promising approach towards a THz oscillator based on intrinsic Josephson junctions in high-temperature superconductors is based on the collective motion of Josephson fluxons, which are predicted to form various configurations ranging from a triangular to a quadratic lattice. Not only for this reason, but certainly also for the sake of basic physics, several experimental and theoretical investigations have been done on the subject of collective fluxon dynamics in stacked intrinsic Josephson junctions. In this paper we will present some experimental results on the fluxon dynamics of long intrinsic Josephson junction stacks made of Bi sub 2 Sr sub 2 CaCu sub 2 O sub 8. The stacks were formed either in an open or in an annular geometry, and clear resonant fluxon modes were observed. Experiments discussed include measurements of current-voltage characteristics in external magnetic fields and in external microwave fields.

Electrically Conductive and Protective Coating for Planar SOFC Stacks

Energy Technology Data Exchange (ETDEWEB)

Choi, Jung-Pyung; Stevenson, Jeffry W.

2017-12-04

Ferritic stainless steels are preferred interconnect materials for intermediate temperature SOFCs because of their resistance to oxidation, high formability and low cost. However, their protective oxide layer produces Cr-containing volatile species at SOFC operating temperatures and conditions, which can cause cathode poisoning. Electrically conducting spinel coatings have been developed to prevent cathode poisoning and to maintain an electrically conductive pathway through SOFC stacks. However, this coating is not compatible with the formation of stable, hermetic seals between the interconnect frame component and the ceramic cell. Thus, a new aluminizing process has been developed by PNNL to enable durable sealing, prevent Cr evaporation, and maintain electrical insulation between stack repeat units. Hence, two different types of coating need to have stable operation of SOFC stacks. This paper will focus on the electrically conductive coating process. Moreover, an advanced coating process, compatible with a non-electrically conductive coating will be

Image transfer by cascaded stack of photonic crystal and air layers

NARCIS (Netherlands)

Shen, C.; Michielsen, K.; Raedt, H. De

2006-01-01

We demonstrate image transfer by a cascaded stack consisting of two and three triangular-lattice photonic crystal slabs separated by air. The quality of the image transfered by the stack is sensitive to the air/photonic crystal interface termination and the frequency. Depending on the frequency and

Selective extraction of lithium with a macrocyclic trinuclear complex of (1,3,5-trimethylbenzene)ruthenium(II) bridged by 2,3-dioxopyridine.

Science.gov (United States)

Katsuta, Shoichi; Imoto, Takahiro; Kudo, Yoshihiro; Takeda, Yasuyuki

2008-10-01

A macrocyclic trinuclear complex of (1,3,5-trimethylbenzene)ruthenium(II) bridged by 2,3-dioxopyridine was synthesized, and the extraction properties for lithium and sodium picrates were investigated in a dichloromethane/water system at 25 degrees C. The complex was found to have extremely high extractability and selectivity for lithium picrate; the logarithmic values of the extraction constants are 5.86 and 2.63 for Li(+) and Na(+), respectively. By using this complex as an extractant, nearly quantitative extraction and separation of Li(+) from Na(+) could be achieved by a single extraction.

Influence factors of the inter-nanowire thermal contact resistance in the stacked nanowires

Science.gov (United States)

Wu, Dongxu; Huang, Congliang; Zhong, Jinxin; Lin, Zizhen

2018-05-01

The inter-nanowire thermal contact resistance is important for tuning the thermal conductivity of a nanocomposite for thermoelectric applications. In this paper, the stacked copper nanowires are applied for studying the thermal contact resistance. The stacked copper nanowires are firstly made by the cold-pressing method, and then the nanowire stacks are treated by sintering treatment. With the effect of the volumetric fraction of nanowires in the stack and the influence of the sintering-temperature on the thermal contact resistance discussed, results show that: The thermal conductivity of the 150-nm copper nanowires can be enlarged almost 2 times with the volumetric fraction increased from 32 to 56% because of the enlarged contact-area and contact number of a copper nanowire. When the sintering temperature increases from 293 to 673 K, the thermal conductivity of the stacked 300-nm nanowires could be enlarged almost 2.5 times by the sintering treatment, because of the improved lattice property of the contact zone. In conclusion, application of a high volumetric fraction or/and a sintering-treatment are effectivity to tune the inter-nanowire thermal contact resistance, and thus to tailor the thermal conductivity of a nanowire network or stack.

Assessment of the seismic resistance of a ventilation stack on a reactor building

International Nuclear Information System (INIS)

Makovicka, Daniel; Makovicka, Daniel

2005-01-01

The paper analyzes the seismic resistance of a ventilation stack on a reactor building, including the possible reserves of increasing the resistance. Structures of this type are highly sensitive to seismic loads, as the tuning of the stack (the spectrum of its lowest natural frequencies) corresponds with the frequency spectrum of excitation due to seismic effects. The purpose of the paper is to present an example of an actual structure to show the character of the response of the structure, and the participation of the individual frequency components of the response in the overall stress and strain state of a structure of this type. The methodology for a numerical analysis of the structure is also given. The load of the stack proper is modified by the transfer characteristics of the building. In engineering practice, the system is usually divided into two subsystems: the building with the sub-base, and the stack proper. The level of justification for the application of this simplification depends on the distance of the natural frequencies of the stack from the natural frequencies of the building. Finally, the paper deals with possible errors in determining the actual seismic resistance of the stack structure

Long-term operation of a solid oxide cell stack for coelectrolysis of steam and CO2

DEFF Research Database (Denmark)

Agersted, Karsten; Chen, Ming; Blennow, Peter

2016-01-01

of synthetic fuels such as methane, methanol or DME. Previously we have reported electrolysis operation of solid oxide cell stacks for periods up to about 1000 hours. In this work, operation of a Haldor Topsoe 8-cell stack (stack design of 2014) in co-electrolysis mode for 6000 hours is reported. The stack....... Initial operation at 700 oC and -0.25 A/cm2 lasted for only 120 hours due to severe degradation of the bottom cell. Regaining the stack performance was realized by increasing the operation temperature to 750 oC. After reactivation, the stack showed negligible degradation at 750 oC and -0.25 A/cm2...... and about 1.4 %/1000 h performance degradation at 750 oC and -0.5 A/cm2. This study demonstrates feasibility of long-term co-electrolysis operation via SOEC stacks and of careful temperature variation as a tool to regain the stack performance....

Linear identification and model adjustment of a PEM fuel cell stack

Energy Technology Data Exchange (ETDEWEB)

Kunusch, C; Puleston, P F; More, J J [LEICI, Departamento de Electrotecnia, Universidad Nacional de La Plata, calle 1 esq. 47 s/n, 1900 La Plata (Argentina); Consejo de Investigaciones Cientificas y Tecnicas (CONICET) (Argentina); Husar, A [Institut de Robotica i Informatica Industrial (CSIC-UPC), c/ Llorens i Artigas 4-6, 08028 Barcelona (Spain); Mayosky, M A [LEICI, Departamento de Electrotecnia, Universidad Nacional de La Plata, calle 1 esq. 47 s/n, 1900 La Plata (Argentina); Comision de Investigaciones Cientificas (CIC), Provincia de Buenos Aires (Argentina)

2008-07-15

In the context of fuel cell stack control a mayor challenge is modeling the interdependence of various complex subsystem dynamics. In many cases, the states interaction is usually modeled through several look-up tables, decision blocks and piecewise continuous functions. Many internal variables are inaccessible for measurement and cannot be used in control algorithms. To make significant contributions in this area, it is necessary to develop reliable models for control and design purposes. In this paper, a linear model based on experimental identification of a 7-cell stack was developed. The procedure followed to obtain a linear model of the system consisted in performing spectroscopy tests of four different single-input single-output subsystems. The considered inputs for the tests were the stack current and the cathode oxygen flow rate, while the measured outputs were the stack voltage and the cathode total pressure. The resulting model can be used either for model-based control design or for on-line analysis and errors detection. (author)

Spherical distribution structure of the semiconductor laser diode stack for pumping

International Nuclear Information System (INIS)

Zhao Tianzhuo; Yu Jin; Liu Yang; Zhang Xue; Ma Yunfeng; Fan Zhongwei

2011-01-01

A semiconductor laser diode stack is used for pumping and 8 semiconductor laser diode arrays of the stack are put on a sphere, and the output of every bar is specially off-axis compressed to realize high coupling efficiency. The output beam of this semiconductor laser diode stack is shaped by a hollow duct to the laser active medium. The efficiency of the hollow light pipe, which is used for semiconductor laser diode stack coupling, is analyzed by geometric optics and ray tracing. Geometric optics analysis diagnoses the reasons for coupling loss and guides the design of the structure. Ray tracing analyzes the relation between the structural parameters and the output characteristics of this pumping system, and guides parameter optimization. Simulation and analysis results show that putting the semiconductor laser diode arrays on a spherical surface can increase coupling efficiency, reduce the optimum duct length and improve the output energy field distribution. (semiconductor devices)

Simulation and resolution of voltage reversal in microbial fuel cell stack.

Science.gov (United States)

Sugnaux, Marc; Savy, Cyrille; Cachelin, Christian Pierre; Hugenin, Gérald; Fischer, Fabian

2017-08-01

To understand the biotic and non-biotic contributions of voltage reversals in microbial fuel cell stacks (MFC) they were simulated with an electronic MFC-Stack mimic. The simulation was then compared with results from a real 3L triple MFC-Stack with shared anolyte. It showed that voltage reversals originate from the variability of biofilms, but also the external load plays a role. When similar biofilm properties were created on all anodes the likelihood of voltage reversals was largely reduced. Homogenous biofilms on all anodes were created by electrical circuit alternation and electrostimulation. Conversely, anolyte recirculation, or increased nutriment supply, postponed reversals and unfavourable voltage asymmetries on anodes persisted. In conclusion, voltage reversals are often a negative event but occur also in close to best MFC-Stack performance. They were manageable and this with a simplified MFC architecture in which multiple anodes share the same anolyte. Copyright © 2017 Elsevier Ltd. All rights reserved.

Magnetic behavior of MnPS3 phases intercalated by [Zn2L]2+ (LH2: macrocyclic ligand obtained by condensation of 2-hydroxy-5-methyl-1,3-benzenedicarbaldehyde and 1,2-diaminobenzene)

International Nuclear Information System (INIS)

Spodine, E.; Valencia-Galvez, P.; Fuentealba, P.; Manzur, J.; Ruiz, D.; Venegas-Yazigi, D.; Paredes-Garcia, V.; Cardoso-Gil, R.; Schnelle, W.; Kniep, R.

2011-01-01

The intercalation of the cationic binuclear macrocyclic complex [Zn 2 L] 2+ (LH 2 : macrocyclic ligand obtained by the template condensation of 2-hydroxy-5-methyl-1,3-benzenedicarbaldehyde and 1,2-diaminobenzene) was achieved by a cationic exchange process, using K 0.4 Mn 0.8 PS 3 as a precursor. Three intercalated materials were obtained and characterized: (Zn 2 L) 0.05 K 0.3 Mn 0.8 PS 3 (1), (Zn 2 L) 0.1 K 0.2 Mn 0.8 PS 3 (2) and (Zn 2 L) 0.05 K 0.3 Mn 0.8 PS 3 (3), the latter phase being obtained by an assisted microwave radiation process. The magnetic data permit to estimate the Weiss temperature θ of ∼-130 K for (1); ∼-155 K for (2) and ∼-130 K for (3). The spin canting present in the potassium precursor remains unperturbed in composite (3), and spontaneous magnetization is observed under 50 K in both materials. However composites (1) and (2) do not present this spontaneous magnetization at low temperatures. The electronic properties of the intercalates do not appear to be significantly altered. The reflectance spectra of the intercalated phases (1), (2) and (3) show a gap value between 1.90 and 1.80 eV, lower than the value observed for the K 0.4 Mn 0.8 PS 3 precursor of 2.8 eV. -- Graphical Abstract: Microwave assisted synthesis was used to obtain an intercalated MnPS 3 phase with a binuclear Zn(II) macrocyclic complex. A comparative magnetic study of the composites obtained by assisted microwave and traditional synthetic methods is reported. Display Omitted Highlights: → A rapid and efficient preparation of intercalated MnPS 3 composites by assisted microwave synthesis is described. → The exchange of potassium ions of the precursor by the macrocyclic Zn(II) complex is partial. → The composite obtained by assisted microwave synthesis retains the spontaneous magnetization, observed in the low temperature range of the magnetic susceptibility of the potassium precursor. → The materials obtained by the conventional method loose the spontaneous

Element stacking method for topology optimization with material-dependent boundary and loading conditions

DEFF Research Database (Denmark)

Yoon, Gil Ho; Park, Y.K.; Kim, Y.Y.

2007-01-01

A new topology optimization scheme, called the element stacking method, is developed to better handle design optimization involving material-dependent boundary conditions and selection of elements of different types. If these problems are solved by existing standard approaches, complicated finite...... element models or topology optimization reformulation may be necessary. The key idea of the proposed method is to stack multiple elements on the same discretization pixel and select a single or no element. In this method, stacked elements on the same pixel have the same coordinates but may have...... independent degrees of freedom. Some test problems are considered to check the effectiveness of the proposed stacking method....

Multistage Force Amplification of Piezoelectric Stacks

Science.gov (United States)

Xu, Tian-Bing (Inventor); Siochi, Emilie J. (Inventor); Zuo, Lei (Inventor); Jiang, Xiaoning (Inventor); Kang, Jin Ho (Inventor)

2015-01-01

Embodiments of the disclosure include an apparatus and methods for using a piezoelectric device, that includes an outer flextensional casing, a first cell and a last cell serially coupled to each other and coupled to the outer flextensional casing such that each cell having a flextensional cell structure and each cell receives an input force and provides an output force that is amplified based on the input force. The apparatus further includes a piezoelectric stack coupled to each cell such that the piezoelectric stack of each cell provides piezoelectric energy based on the output force for each cell. Further, the last cell receives an input force that is the output force from the first cell and the last cell provides an output apparatus force In addition, the piezoelectric energy harvested is based on the output apparatus force. Moreover, the apparatus provides displacement based on the output apparatus force.

A targeted nanoglobular contrast agent from host-guest self-assembly for MR cancer molecular imaging.

Science.gov (United States)

Zhou, Zhuxian; Han, Zhen; Lu, Zheng-Rong

2016-04-01

The clinical application of nanoparticular Gd(III) based contrast agents for tumor molecular MRI has been hindered by safety concerns associated with prolonged tissue retention, although they can produce strong tumor enhancement. In this study, a targeted well-defined cyclodextrin-based nanoglobular contrast agent was developed through self-assembly driven by host-guest interactions for safe and effective cancer molecular MRI. Multiple β-cyclodextrins attached POSS (polyhedral oligomeric silsesquioxane) nanoglobule was used as host molecule. Adamantane-modified macrocyclic Gd(III) contrast agent, cRGD (cyclic RGDfK peptide) targeting ligand and fluorescent probe was used as guest molecules. The targeted host-guest nanoglobular contrast agent cRGD-POSS-βCD-(DOTA-Gd) specifically bond to αvβ3 integrin in malignant 4T1 breast tumor and provided greater contrast enhancement than the corresponding non-targeted agent. The agent also provided significant fluorescence signal in tumor tissue. The histological analysis of the tumor tissue confirmed its specific and effective targeting to αvβ3 integrin. The targeted imaging agent has a potential for specific cancer molecular MR and fluorescent imaging. Copyright © 2016 Elsevier Ltd. All rights reserved.