Energy Technology Data Exchange (ETDEWEB)

Nanowires, films, and membranes comprising ordered porous manganese oxide-based octahedral molecular sieves, and methods of making, are disclosed. A single crystal ultra-long nanowire includes an ordered porous manganese oxide-based octahedral molecular sieve, and has an average length greater than about 10 micrometers and an average diameter of about 5 nanometers to about 100 nanometers. A film comprises a microporous network comprising a plurality of single crystal nanowires in the form of a layer, wherein a plurality of layers is stacked on a surface of a substrate, wherein the nanowires of each layer are substantially axially aligned. A free standing membrane comprises a microporous network comprising a plurality of single crystal nanowires in the form of a layer, wherein a plurality of layers is aggregately stacked, and wherein the nanowires of each layer ...

Energy Technology Data Exchange (ETDEWEB)

The batchwise preparation of molecular sieves for methanol conversion shows some inconsistency in catalytic stability. This is a result mainly of the change of SiO/SUB/2/Al/SUB/2O/SUB/3 in ion exchange to an H-type sieve. The dealumination during ion exchange depends upon crystal size and structural factors, which can be characterised by the cyclohexane adsorption of the raw molecular sieve. A high SiO/SUB/2/Al/SUB/2O/SUB/3 H-molecular sieve can be prepared from a molecular sieve of high adsorption capacity, this leading to a catalyst of higher stability. (4 refs.)

UK PubMed Central (United Kingdom)

One membrane oxygen enricher (Oxygen Enrichment Company OE-4E) and four molecular sieve (MS) concentrators (Mountain Medical Econo2, De Vilbiss MINI DeVO2, Cryogenic Roomate III, and Mountain Medical...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

The increasing environmental concern and promotion of ''green processes'' are forcing the substitution of traditional acid and base homogeneous catalysts by solid ones. Among these heterogeneous catalysts, zeolites and zeotypes can be considered as real ''green'' catalysts, due to their benign nature from an environmental point of view. The importance of these inorganic molecular sieves within the field of heterogeneous catalysis relies not only on their microporous structure and the related shape selectivity, but also on the flexibility of their chemical composition. Modification of the zeolite framework composition results in materials with acidic, basic or redox properties, whereas multifunctional catalysts can be obtained by introducing metals by ion exchange or impregnation procedures...

CERN Document Server

Chapter one is a review of the relevant literature. In chapter two the coordination chemistry of biphenyl-tailed terpyridines with octahedral metal dications is investigated. The effect of different metal ions on their aggregation modes in the solid state is also investigated. In chapter three the coordination chemistry of polyaryl-tailed terpyridines with octahedral metal dications is investigated. The effect of different aryl tails on their aggregation modes in the solid state is investigated. In chapter four the pi-pi aggregation of molecular boxes through biphenyl tails is studied. In chapter five the immobilisation of aryl tailed complexes into polyelectrolyte films has been investigated, and the arrangement of these complexes in the films has been compared with same complexes in the crystal, thus moving from three dimensional aggregation to two dimensions.

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A novel multilayer mixed matrix membrane (MMM), consisting of poly(phenylene oxide) (PPO), large-pore mesoporous silica molecular sieve zeolite SBA-15, and a carbon molecular sieve (CMS)/Al{sub 2}O{sub 3} substrate, was successfully fabricated using the procedure outlined in this paper. The membranes were cast by spin coating and exposed to different gases for the purpose of determining and comparing the permeability and selectivity of PPO/SBA-15 membranes to H{sub 2}, CO{sub 2}, N{sub 2}, and CH{sub 4}. PPO/SBA-15/CMS/Al{sub 2}O{sub 3} MMMs with different loading weights of zeolite SBA-15 were also studied. This new class of PPO/SBA-15/CMS/Al{sub 2}O{sub 3} multilayer MMMs showed higher levels of gas permeability compared to PPO/SBA-15 membranes. The permselectivity of H{sub 2}/N{sub 2} and H{sub 2}/CH{sub 4} combinations increased remarkably, with values at 38.9 and 50.9, respectively, at 10 wt% ...

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The invention is regeneration and recirculation of nitrogen oxides in the exhaust gas of a nitric acid plant without using any material current and heat energy other than that generated in the process of producing nitric acid. Nitrogen oxide is recovered by at least two adsorbers each containing an acid resistant zeolite molecular sieve and operating in an alternate heat cycle; adsorption occurring at 20-40 degrees C and regeneration at 300-350 degrees C. The hot gas exiting from the oxidation U used in the production of nitric acid is used to regenerate the adsorbers and the nitrogen oxides set free during the said regeneration are introduced into the main feed stream of the nitric acid plant. In the final stage of the regeneration the adsorbers are cooled by rinsing them with exhaust gas or air at a temperature of 20-40 degrees C.

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The adsorption equilibria of Kr, Xe and N{sub 2}, which are constituents of the off-gas from nuclear reprocessing processes, on representative adsorbents (Molecular Sieve 5A (MS5A) and activated charcoal) were studied. Adsorption experiments were conducted in the temperature range of 77 to 323 K using a packed bed column. The adsorption isotherms for the activated charcoal adsorbent were successfully correlated by the vacancy solution model. The adsorption isotherms for the MS5A adsorbent were properly correlated by the Langmuir model and the vacancy solution model. The adsorption experiments for the binary component systems (Kr-Xe, Kr-N{sub 2} systems) were also performed, and the results suggest that the coexistence of Xe greatly inhibits the adsorption of Kr. The coexistence of large amounts of N{sub 2} was also found to inhibit the adsorption of Kr. The experimental results for the adsorption equilibrium of binary component systems on the ...

International Nuclear Information System (INIS)

The transfer kinetics of the monosiaylated glycosphingolipid, GM_1, between different size phospholipid vesicles was measured using molecular sieve chromatography. At desired time intervals, small unilamellar donor vesicles were separated from large unilamellar acceptor vesicles by elution from a Sephacryl S-500 column ["3H]-GM_1 net transfer was calculated relative to ["1"4C]-cholesteryl oleate, which served as a nontransferable marker in the donor vesicles. The initial GM_1 transfer rate between 1-palmitoyl-2-oleoyl phosphatidylcholine vesicles at 45"0C deviated slightly from first order kinetics and possessed a half time of 3.6 days. This transfer half time is an order of magnitude shorter than that observed from the desiaylated derivative of GM_1. The transfer kinetics are consistent with the authors recent electron microscopic results suggesting a molecular distribution of GM_1 in liquid-crystalline phosphatidylcholine ...

Energy Technology Data Exchange (ETDEWEB)

A new organic-inorganic hybrid membrane has been prepared with exceptional performance in dewatering applications. The only precursor used in the sol-gel synthesis of the selective layer was organically linked 1,2-bis(triethoxysilyl)ethane (BTESE). The microporous structure of this layer enables selective molecular sieving of small molecules from larger ones. In the dehydration of n-butanol with 5% of water, the membrane shows a high separation factor of over 4000 and ultra-fast water transport at a rate of more than 20 kg m{sup -2} h{sup -1} at 150C. This can be related to the high adsorption capacity of the material and the sub-micron thickness of the selective layer. The selectivity has now remained constant over almost one and a half years under continuous process testing conditions. Apart from the hydrothermal stability, the membrane exhibits a high tolerance for acid contamination. A slow performance decline in flux and separation factor ...

British Library Electronic Table of Contents (United Kingdom)

This review focusses on spin crossover complexes with octahedral metal ions which are bound to a tetraazamacrocyclic ligand and additionally either to two monodentate ligands or to one bidentate ligand. Macrocyclic ligands with a sufficiently large ring size prefer to coordinate to metal ions in an equatorial fashion yielding trans-octahedral coordination environments. In contrast, twelve-membered tetraazamacrocycles with high steric rigidity, such as 2,11-diaza[3.3](2,6)pyridinophanes or 2,11-dithia[3.3](2,6)pyridinophane, are prone to form cis-octahedral complexes. While the electronic and the steric properties of the coordinated tetraazamacrocycle in trans-octahedral complexes are very likely responsible for the paucity of observed spin transitions, the cis-octahedral coordination mode ...

Energy Technology Data Exchange (ETDEWEB)

We have measured the oxygen positions in LaNiO{sub 3} films to elucidate the coupling between epitaxial strain and oxygen octahedral rotations. The oxygen positions are determined by comparing the measured and calculated intensities of half-order Bragg peaks, arising from the octahedral rotations. Combining ab initio density-functional calculations with these experimental results, we show how strain systematically modifies both bond angles and lengths in this functional perovskite oxide.

Science.gov (United States)

SLPL molecule to stimulate sufficient growth to have nerve sprouts enter the electrode and establish a neural interface for prosthesis control. ...

Science.gov (United States)

We studied a novel universal spectrochemical series of six-coordinated octahedral 3d transition metal complexes, which can be used for any combination of central metal atom and ligand molecules. A two dimensional spectrochemical series could be used to estimate the ligand field splitting energy of not only known compounds but also the unknown compounds. Therefore, it should be possible to control the physical properties, such as the electronic and magnetic properties and the optical phenomena of octahedral transition metal complexes by modifying the ligand field splitting. PMID:19378561

Energy Technology Data Exchange (ETDEWEB)

The transfer kinetics of the neutral glycosphingolipid gangliotetraosylceramide (asialo-GM1) were investigated by monitoring tritiated asialo-GM1 movement from donor to acceptor vesicles. Two different methods were employed to separate donor and acceptor vesicles at desired time intervals. In one method, a negative charge was imparted to dipalmitoylphosphatidylcholine donor vesicles by including 10 mol% dipalmitoylphosphatidic acid. Donors were separated from neutral dipalmitoylphosphatidylcholine acceptor vesicles by ion-exchange chromatography. In the other method, small, unilamellar donor vesicles and large, unilamellar acceptor vesicles were coincubated at 45 degrees C and then separated at desired time intervals by molecular sieve chromatography. The majority of asialo-GM1 transfer to acceptor vesicles occurred as a slow first-order process with a half-time of about 24 days assuming that the relative concentration of asialo-GM1 in the ...

Science.gov (United States)

Processes for the hydrogenation of carbon monoxide have had commercial importance since about 1920, when the commercial production of methanol and higher alcohols on oxide catalysts began. Soon thereafter Fischer and Tropsch discovered that liquid hydrocarbons could be synthesized from carbon monoxide and hydrogen over Group VIII metal catalysts. Following extensive catalyst and process development efforts, this technology provided Germany with a source of liquid fuels during World War II. The period following the war saw an acceleration in research and development on the Fischer-Tropsch process, but the only commercial application that was to emerge was the SASOL process in the Union of South Africa. The oil crises of the 1970s have rekindled worldwide interest in indirect liquefaction technologies for the production of clean, high-quality motor fuels from coal. The development of more efficient coal gasification processes and the advent of molecular ...

UK PubMed Central (United Kingdom)

This work investigates the effect of excipient particle size on compaction properties of brittle, plastic and viscoelastic materials with and without added lubricants. Sieve cuts of Microcrystalline...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Systematic analysis of the energy level schemes, ground state absorption (GSA) and covalency effects for the Ni{sup 2+} ion in Ca{sub 3}Sc{sub 2}Ge{sub 3}O{sub 12} was performed. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron method (DV-ME) [K. Ogasawara et al., Phys. Rev. B 64, 115413 (2001)] was used in the calculations. As a result, complete energy level schemes of Ni{sup 2+} and its absorption spectra at both possible crystallographic positions (distorted octahedral Sc{sup 3+} and tetrahedral Ge{sup 4+} positions) were calculated, assigned and compared with experimental data. Energies of the charge transfer (CT) transitions for both positions are estimated. Numerical contributions of all possible electron configurations into the calculated energy states were determined. By performing analysis of the molecular orbitals ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

International Nuclear Information System (INIS)

The electronic structure of octahedral metal atom clusters Me_6 of 3d, 4d, and 5d transition metal atoms (V, Cr; Nb, Mo; Ta, W) has been calculated applying two different quantum-chemical approximation methods (Extended Hueckel (EH) method; SW-Xsub(alpha) method). Equilibrium structures, energy level schemes, Fermi energies and band widths as well as densities of states of clusters are discussed in detail.

International Nuclear Information System (INIS)

A few industry-derived and conventional building materials have above acceptable radioactivity. An examination of some materials presently used, or with a potential for use, has shown that in phosphogypsum, fly ash, zircon kyanite tailings, red mud and brickmaking clay, the radium equivalent activities of the finer fractions (<53 #mu#) are higher than those of the larger fractions. Consequently, the radioactivity of these materials could be reduced by dry-sieving and discarding the fines. In blast furnace slag and dissociated zircon, no such reduction would occur since the radioactivity is evenly distributed in all sized fractions.

KoreaScience (Korea)

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...specialised laboratories for pharmaceutics, tissue culture and molecular biology Excellent Laboratory Facilities Tissue Culture Facilities Molecular Biology Laboratory ...

Energy Technology Data Exchange (ETDEWEB)

The influence of Cr on the structure and electrochemical properties of LiCoVO{sub 4} was studied using X-Ray diffraction, scanning electron microscopy, Raman Spectroscopy and cycle tests. Doping levels up to 10 mol% were achieved, which improved the electrochemical stability of the structure of LiCoVO{sub 4}, resulting in a significant increase in the initial charge and discharge capacity. The Raman spectroscopy data for the Cr-doped LiCoVO{sub 4} is similar as for LiCoVO{sub 4}. The replacement of a dopant for the Co-ion in the inverse spinel structure causes several Raman shifts. The X-ray diffraction patterns show no new phases and combined with the Raman spectroscopy data it is concluded that the Cr dopant will be located at the octahedral site (16d) where they create an electronic pathway that enhances the electronic conductivity. However, the capacity dropped significantly after prolonged cycling, which is due to the diffusion of V{sup 5+} ions from the ...

International Nuclear Information System (INIS)

A few metal complexes of isatin-isonicotinoylhydrazone with Ni(II), Cr(III), Co(II), Cu(II), Zn(II) and Cd(II) have been prepared and characterized on the basis of elemental analyses, infrared and electronic spectra as well as "1H NMR spectra, conductivity and magnetic measurements. In view of the results obtained, it has been found that two molecules of isatin-isonicotinoylhydrazone are chelated to the central metal ion as bis-uninegative ONO tridentate ligand forming non-electrolytic octahedral metal complexes. (author)

British Library Electronic Table of Contents (United Kingdom)

Background: We consider cells as biological systems that process information by means of molecular codes. Many studies analyze cellular information processing exclusively in syntactic terms (e.g., by measuring Shannon entropy of sets of macromolecules), and abstract completely from semantic aspects that are related to the meaning of molecular information. Methods: This mini-review focusses on semantic aspects of molecular information, particularly on codes that organize the semantic dimension of molecular information. First, a general conceptual framework for describing molecular information is proposed. Second, some examples of molecular codes are presented. Third, a mathematical approach that makes the identification of molecular codes in reaction networks possible, is developed. Results...

UK PubMed Central (United Kingdom)

Accumulation of molecular damage and increased molecular heterogeneity are hallmarks of cellular aging. Mild stress-induced hormesis can be an effective way for reducing the accumulation of molecular...Full Text Available

Science.gov (United States)

[12] Kusy, R. P. and Turner, D. T.: Influence of molecular-weight ofpoly(methyl methacrylate)on fracture morphology in notched tension, Polymer. ...

Science.gov (United States)

NSF-NIST Interaction in Chemistry, Materials Research, Molecular Biosciences, Bioengineering, and ... Laboratory (CSTL). Materials research is centralized in the Materials Science and Engineering ...

Science.gov (United States)

The Molecular Genetics and Carcinogenesis Section conducts studies using human epithelial cells to assess: activation of proto-oncogenes by chemical and physical carcinogens; inactivation and dysregulation of tumor suppressor genes by chemical and physical

UK PubMed Central (United Kingdom)

Recent molecular characterizations of Cryptosporidium parasites make it possible to differentiate the human-pathogenic Cryptosporidium parasites from those that do...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

The synthesis and structures of three new compounds are reported. [Mg2{PhP(Se,O)Se-Se(O,Se)PPh}2(thf)7(H2O)3] (1), [Mg{PhP(Se,O)Se-Se(O,Se)PPh}(thf)3(H2O)] (2), and [Mn{PhP(Se,O)Se-Se(O,Se)PPh}(thf)3(H2O)] (3) were prepared by treatment of Woollins reagent [PhP(Se)(m-Se)]2 with the corresponding hydrated metal acetates.

Science.gov (United States)

Since the elucidation of the structure of double helical DNA, the construction of small molecules that recognize and react at specific DNA sites has been an area of considerable interest. In particular, the study of transition metal complexes that bind DNA with specificity has been a burgeoning field. This growth has been due in large part to the useful properties of metal complexes, which possess a wide array of photophysical properties and allow for the modular assembly of an ensemble of recognition elements. Here we review recent experiments in our laboratory aimed at the design and study of octahedral metal complexes that bind DNA non-covalently and target reactions to specific sites. Emphasis is placed both on the variety of methods employed to confer site-specificity and upon the many applications for these complexes. Particular attention is given to the family of complexes recently designed that target single base mismatches in duplex DNA through ...

International Nuclear Information System (INIS)

The energy levels scheme of octahedrally coordinated Ni2+ ion in single crystal, powder nano-single crystal, ceramics and glass-ceramics of MgGa2O4 host matrix, has been calculated in the exchange charge model of crystal field. The parameters of the crystal field acting on the Ni2+ ion are calculated from the crystal structure data, after optimization of the geometry of the system. The energy level schemes have been calculated by diagonalization of the crystal field Hamiltonian of this system. The obtained results were compared with experimental data; a good agreement were demonstrated, which confirm the validity of the model and used method.

KoreaScience (Korea)

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KoreaScience (Korea)

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KoreaScience (Korea)

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KoreaScience (Korea)

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International Nuclear Information System (INIS)

Published in summary form only.

KoreaScience (Korea)

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Energy Technology Data Exchange (ETDEWEB)

EPR and FT-IR absorption measurements have been performed for xCuO.(100-x)[2Bi{sub 2}O{sub 3}.B{sub 2}O{sub 3}] glass system, with 0{<=}x{<=}50 mol%. The mode in which the addition of the copper ions influences the structure of 2Bi{sub 2}O{sub 3}.B{sub 2}O{sub 3} glass matrix was analyzed. The EPR absorption spectra revealed the presence in the glass structure of Cu{sup 2+} ions in axially distorted octahedral environments. EPR data pointed out the simultaneous presence of Cu{sup 2+} and Cu{sup +} ionic species in the glasses with x{>=}5 mol%. For x>10 mol%, the Cu{sup 2+} ions participate in the superexchange magnetic interactions, which increase with CuO content. The FT-IR spectra showed the presence of some bands that are assigned to vibrations of Bi-O bonds from BiO{sub 3} pyramidal and BiO{sub 6} octahedral units and B-O bonds from BO{sub 3} and BO{sub 4} units. The data obtained by these measurements reveal the ...

UK PubMed Central (United Kingdom)

Molecular Misreading (MM) is the inaccurate conversion of genomic information into aberrant proteins. For example, when RNA polymerase II transcribes a GAGAG motif it synthesizes at low frequency RNA...Full Text Available

UK PubMed Central (United Kingdom)

AbstractWe combined atomistic molecular-dynamics simulations with quantum-mechanical calculations to investigate the sequence dependence of the stretching behavior of duplex DNA. Our...Full Text Available

UK PubMed Central (United Kingdom)

AbstractStudies performed to identify early events of ovarian cancer and to establish molecular markers to support early detection and development of chemopreventive regimens have been...Full Text Available

UK PubMed Central (United Kingdom)

A parallel bundle of transmembrane (TM) alpha-helices surrounding a central pore is present in several classes of ion channel, including the nicotinic acetylcholine receptor (nAChR). We have modeled...Full Text Available

UK PubMed Central (United Kingdom)

This article describes the molecular cloning and expression of a hemolysin gene from a serotype 1 strain of Actinobacillus pleuropneumoniae. The hemolysin was a thermolabile protein with an apparent...Full Text Available

UK PubMed Central (United Kingdom)

Combined QM(PM3)/MM molecular dynamics simulations together with QM(DFT)/MM optimizations for key configurations have been performed to elucidate the enzymatic catalysis mechanism on the detoxification...Full Text Available

UK PubMed Central (United Kingdom)

Molecular life science is one of the fastest-growing fields of scientific and technical innovation, and biotechnology has profound effects on many aspects of daily life—often with deep, ethical...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

One of the central questions of molecular biology is the discovery of the semantics of DNA. This discovery relies in a critical way on a variety of expensive computations. In order to solve these computations, both parallel computers and special-purpose hardware play a major role.

UK PubMed Central (United Kingdom)

BackgroundHealth risk from exposure of perfluorochemicals (PFCs) to wildlife and human has been a subject of great interest for understanding their molecular mechanism of toxicity....Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Despite their simplicity, diatomic molecules of first row elements can exhibit very complex phase diagrams. Determination of the phase diagrams can be further complicated by the existence of hysteretic molecular phases that can be observed over large regions of coexistence. Here we present evidence for a previously unreported molecular phase of nitrogen existing at room temperature at least over the range of 33-74 GPa. Our measurements show that sample history may have a significant impact on the thermodynamic states accessed by the molecular nitrogen solid and, by extension, also on the established phase diagram.

International Nuclear Information System (INIS)

... e Biologia Molecular (SBBq), Sao Paulo, SP (Brazil) 217 p. APPLIED LIFE

Energy Technology Data Exchange (ETDEWEB)

Scheme of theoretical method of molecular configuration definition for small organic molecules in solution has been presented. The method bases on measurements of nuclear Overhauser effects for proton-proton interactions and molecular mechanics calculations. 3 refs, 1 fig.

Science.gov (United States)

New tetradentate N(2)O(2) donor Schiff bases and their mononuclear Co(II), Ni(II), Cu(II), and Pd(II) complexes were synthesized and characterized extensively by IR, (1)H-, (13)C-NMR, mass, ESR, conductivity measurements, elemental and thermal analysis. Specifically the magnetic and electronic spectral measurements demonstrate the octahedral structures of cobalt(II), nickel(II) complexes and square planar geometries of copper(II), palladium(II) complexes. All the ligands and complexes were screened for their in vitro antibacterial activity against two gram-positive bacteria (Bacillus subtilis, Staphylococcus aureus) and two gram-negative bacteria (Escherichia coli, Klebsiella pneumonia). In this study, Pd(II) complexes exhibited potent antibacterial activity against B. subtilis, S. aureus whereas other metal complexes also exerted good activity towards all tested strains even than standard drugs streptomycin and ampicillin. PMID:21297294

British Library Electronic Table of Contents (United Kingdom)

The reaction of the chelating ligands (obtained by the condensation of 2-hydroxy-1-naphthaldehyde with various primary amines) with [RuHCl(CO)(EPh3)2(B)] (where E=P; B=PPh3, py or pip: E=As; B=AsPh3) in benzene afforded new stable ruthenium(II) carbonyl complexes of the general formula [Ru(Cl)(CO)(EPh3)(B)(L)] (L=anion of bidentate Schiff bases). The structure of the new complexes was investigated using elemental analyses, spectral (FT-IR, UV-vis and 1H NMR) and electrochemical studies and is found to be octahedral. All the metal complexes exhibit characteristic MLCT absorption and luminescence bands in the visible region. The luminescence efficiency of the ruthenium(II) complexes was explained based on the ligand environment around the metal ion. These complexes catalyze oxidation of prim...

British Library Electronic Table of Contents (United Kingdom)

A series of spinel Li4Ti5O12 samples were synthesized via a composite molten-salt method (CMSM) using the mixtures of LiCl and KCl with different L values (L is defined as the molar ratio of LiCl:KCl) as the reaction media. It is found that the melting point of the composite molten salt can effectively influence the formation of particles, and leads to different electrochemical performances of the as-prepare Li4Ti5O12. The investigations of X-ray diffraction (XRD), particle size distribution (PSD), Brunauer-Emmet-Teller (BET) surface area, and scanning electron microscopy (SEM) indicate that the as-prepared Li4Ti5O12 with L=1.5 is a pure phase, and has uniform homogeneous octahedral shape particles, rather narrow PSD, and high BET surface area. Electrochemical tests show that the optimized...

British Library Electronic Table of Contents (United Kingdom)

In the MnIII complex of the title compound, [MnIII(C18H12N4O2)(H2O)2]ClO4, the MnIII atom is coordinated by four N atoms from the bpb2- [1,2-bis(pyridine-2-carboxamido)benzene] ligand located in the equatorial plane and two O atoms of water molecules at axial positions, yielding a distorted MnN4O2 octahedral coordination geometry. The bpb2- ligand is nearly planar, with a maximum deviation of 0.2311 (3) A from the mean plane. The MnIII complex cation and the perchlorate anion, both of which are located on twofold rotation axes, are connected by O-H...O and C-H...O hydrogen bonds into a three-dimensional supramolecular network structure.

Energy Technology Data Exchange (ETDEWEB)

The exchange charge model of crystal field theory has been used to analyze systematically the ground state absorption spectra of octahedrally coordinated Ni{sup 2+} ion in isostructural nickel halide crystals NiCl{sub 2}, NiBr{sub 2}, and NiI{sub 2}. The parameters of the crystal field acting on the Ni{sup 2+} ion are calculated from the available crystal structure data. The obtained energy level schemes are compared with experimental absorption spectra; a good agreement with experimental data is demonstrated. Dependencies of the crystal field invariants and covalence effects on the type of ligands are considered. It is shown numerically that the overlap effects between Ni{sup 2+} ion and ligands increase with an increase of the ligands' atomic number resulting in the following order of the degree of covalence: NiI{sub 2}>NiBr{sub 2}>NiCl{sub 2}.

Science.gov (United States)

Chiral auxiliaries are promising emerging tools for the asymmetric synthesis of octahedral metal complexes. We recently introduced chiral salicyloxazolines as coordinating bidentate chiral ligands which provide excellent control over the metal-centered configuration in the course of ligand substitution reactions and can be removed afterward in an acid-induced fashion under complete retention of configuration (J. Am. Chem. Soc. 2009, 131, 9602-9603). Here reported is our detailed investigation of this sequence of reactions, affording virtually enantiopure ruthenium polypyridyl complexes. The control of the metal-centered chirality by the coordinated chiral salicyloxazolinate ligand was evaluated as a function of reaction conditions, the employed bidentate 2,2'-bipyridine and 1,10-phenanthroline ligands, and the substituent at the asymmetric 5-position of the oxazoline heterocycle. Most striking was the strong influence of the reaction solvent, with aprotic solvents ...

British Library Electronic Table of Contents (United Kingdom)

A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA=N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP level. This compound (chemical formula C10H20MoO6N2) crystallizes in the orthorhombic space group P212121 with Z=4, a=6.9357(2)?, b=11.8761(4)?, c=17.7251(5), V=1460.00(8)?3 and renders a slightly distorted octahedral structure with two long Mo-O bonds (2.253(3)? and 2.257(3)?) trans to each of the MoO groups and with two short Mo-O bonds of 1.942(3)4? cis to them. The MoO bond length are 1.715(3) and 1.704(3)?). Each lactamide ligand is bidentate; they are coordinated in their deprotonated form with the carbonyl oxygen occupy...

Energy Technology Data Exchange (ETDEWEB)

Molecular imaging represents a modern research area that allows the in vivo study of molecular biological process kinetics using appropriate probes and visualization methods. This methodology may be defined- apart from the contrast media injection - as non-abrasive. In order to reach an in vivo molecular process imaging as accurate as possible the effects of the used probes on the biological should not be too large. The contrast media as important part of the molecular imaging can significantly contribute to the understanding of molecular processes and to the development of tailored diagnostics and therapy. Since more than 15 years PTB is developing optic imaging systems that may be used for fluorescence based visualization of tissue phantoms, small animal models and the localization of tumors and their predecessors, and for the early recognition of inflammatory processes in ...

Energy Technology Data Exchange (ETDEWEB)

Research over a three year time span involved the study of multiphase flow useful to understanding the scaleup of coal liquefaction reactors. We attempted to establish the flow patterns and their boundaries in which a direct coal liquefaction, large diameter, bubble column operates. A flow map has been proposed in which coal slurry properties can be input to determine the flow pattern boundaries at reactor operating conditions. Gas holdup and bubble diameters have been measured under different conditions of gas and liquid flow rate. These have been used to determine interfacial area in bubble columns. An equation for the estimation of interfacial area in the bubble-slug flow pattern has been proposed. It has also been established that gas holdup and thus interfacial area depends strongly on the gas distribution in the column. Porous plate gas distributors can yield gas holdups twice as large as sieve plate distributors. Measurements using aqueous solutions (carboxy ...

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The ORNL high temperature isopiestic apparatus was adapted for adsorption measurements. The quantity of water retained by rock samples taken from three different wells of The Geysers was measured at 150 °C and at 200 °C as a function of pressure in the range 0.00 ≤ p/p₀ ≤ 0.98, where p₀ is the saturated water vapor pressure. The rocks were crushed and sieved into three fractions of different grain sizes (with different specific surface areas). Both adsorption (increasing pressure) and desorption (decreasing pressure) runs were made in order to investigate the nature and extent of the hysteresis. Additionally, BET surface area analyses were performed by Porous Materials Inc. on the same rock samples using nitrogen or krypton adsorption measurements at 77 K. Specific surface areas and pore volumes were determined. These parameters are important in estimating water retention capability of a ...

British Library Electronic Table of Contents (United Kingdom)

We describe a class of organic molecular magnets based on zwitterionic molecules (betaine derivatives) possessing donor, p bridge, and acceptor groups. Using extensive electronic structure calculations we show the electronic ground-state in these systems is magnetic. In addition, we show that the large energy differences computed for the various magnetic states indicate a high Neel temperature. The quantum mechanical nature of the magnetic properties originates from the conjugated p bridge (only p electrons) in cooperation with the molecular donor-acceptor character. The exchange interactions between electron spin are strong, local, and independent on the length of the p bridge.

British Library Electronic Table of Contents (United Kingdom)

The thermodynamic characteristics of adsorption of iodobenzene, 2-iodothiophene, and 1- and 2-iodoadamantanes on the surface of graphitized thermal carbon black were determined experimentally. The influence of the special features of the molecular structure of the adsorbates on the thermodynamic characteristics of adsorption was studied. The atom-atom approximation of the semiempirical molecular-statistical theory of adsorption was used to calculate the thermodynamic characteristics of adsorption of the adsorbates using the newly determined potential function parameters of pair intermolecular interaction (?(r)) of I with C atoms of the basal graphite face. For the example of isostructural monohalogenated benzenes, thiophenes, and adamantanes, a comparative analysis of the contributions of ...

Energy Technology Data Exchange (ETDEWEB)

Ultraviolet photoelectron spectra were measured for vanadyl phthalocyanine (VOPc) ultrathin films prepared on graphite to study effects of the molecular orientation and the electric dipole layer on the organic electronic states. VOPc has a permanent electric dipole perpendicular to the molecular plane, hence a well-defined electric dipole layer could be intentionally prepared by using the oriented monolayer. The observed binding-energy difference of the highest occupied molecular orbital (HOMO) bands between the oriented monolayer and the double layer was found to agree with the vacuum level shift, leading to a conclusion that the molecular energy level with respect to the substrate Fermi level is changed when the molecule is in the electric dipole layer.

Science.gov (United States)

Models are proposed which explain the mechanism of action on a molecular level for the initiation of cancer by electrons or alpha particles. (ACR)

International Nuclear Information System (INIS)

... 16, 2001 0006-2979 BIORAK v. 40(2) APPLIED LIFE SCIENCES azido

UK PubMed Central (United Kingdom)

For a process intimately connected to an immense range of physiological processes, the molecular understanding of macroautophagy remains far from complete. Recent large-scale studies, including...Full Text Available

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German (15 Jun 1974). Switzerland Kocian, P. Ecole Polytechnique Federale,

British Library Electronic Table of Contents (United Kingdom)

The use of Funtumia latex and nitrobenzene as molecular weight depressants for natural rubber was studied. Portions of a given sample of natural rubber latex were treated with these materials, and this provided a means of ascertaining the amount of Funtumia latex in a blend with natural rubber that could produce a lowering of the molecular weight equivalent to that from known concentrations of nitrobenzene in natural rubber latex. The molecular weight of the products decreased to an equilibrium value after 10 h of reaction with nitrobenzene. The calculations revealed that a 27.9% substitution of natural rubber latex (300 mL) with Funtumia rubber latex achieved the same result as nitrobenzene in the same polymer at concentrations of 0.5-2.0 wt % of the dry rubber content of the latex after ...

British Library Electronic Table of Contents (United Kingdom)

A new method of the synthesis of high molecular polybutylene terephthalate (PBT) is developed with the use of Irganox 1010, tris(nonylphenyl) phosphite and hypophosphite as stabilizers and boron nitride or boron oxide as a catalyst is proposed.

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... Here we will summarize the synthesis, structure activity relationships , and molecular sites of action of mGluR5 PAMs. We will also review preclinical studies ...

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Gangliosides are amphiphilic molecules found in the outer layer of plasma membranes of all vertebrate...Full Text Available

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... argon carbon dioxide cations electric fields gases helium ion mobility molecular

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We investigate the magnetic braking of the core of an axisymmetric cloud whose rotation axis is parallel to the mean direction of the magnetic field. (author).

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To establish a relationship between the molecular structure of polycarboxylates and their growth-retarding influence on barium sulfate, seeded-suspension-growth experiments were performed at various inhibitor concentrations and pH values. Two types of polycarboxylates with a molecular structure based on their polyacrylic or maleic acid were studied. The molecular structure of these compounds were varied by particle substitution with monomers containing hydroxyl, amide, and sulfonic acid, as well as hydrophobic groups. Hydrophobic groups are detrimental to good inhibitor performance, whereas the introduction of OH, NH {sub 2}, or SO {sub 3} H groups presents opportunities to enhance the inhibitor effectiveness. The sequence in performance of the compounds on barium sulfate was compared with the sequence formerly obtained for calcium sulfate dihydrate.

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The nitric oxide molecule is being studied in order to understand the energetics and chemistry of initiation and detonation in liquid NO at the molecular level. An overview is presented of the work being done. (DLC)

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Advances in modern neuroscience require the identification of principles that connect different levels of experimental analysis, from molecular mechanisms to explanations of cellular functions,...Full Text Available

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The biosynthesis of insect juvenile hormone (JH) and its neuroendocrine control are attractive targets for chemical control of insect pests and vectors of disease. To facilitate the molecular...Full Text Available

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Aggregatibacter (Actinobacillus) actinomycetemcomitans is a facultative anaerobic gram-negative bacterium associated with severe forms of periodontitis. A leukotoxin, which belongs...Full Text Available

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... shareware for population genetic analysis. Molecular Biology and Biotecnology Centre, Univ. of Alberta, Canada. enlarge figure Fig. ... ...

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The inhibitor action of unbranched polyamines on corrosion of low-carbon steel in 0.5 M sulfuric acid is studied through potentiostatic polarization curves. It is shown that the inhibitor efficiency I depends on the polyamine concentration and molecular structure. The quantum-mechanical calculations of molecular properties are accomplished through the MNDO method. Correlation between the measured I and physicochemical properties of the polyamine inhibitors in protonized and nonprotonized form is found with application of the general perturbation theory

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Peroxisome proliferator activated receptor-{gamma} (PPAR{gamma}) regulates metabolic homeostasis and adipocyte differentiation, and it is activated by oxidized and nitrated fatty acids. Here we report the crystal structure of the PPAR{gamma} ligand binding domain bound to nitrated linoleic acid, a potent endogenous ligand of PPAR{gamma}. Structural and functional studies of receptor-ligand interactions reveal the molecular basis of PPAR{gamma} discrimination of various naturally occurring fatty acid derivatives.

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Chapter 5, describes some of the most important molecular methods used in the study of chromosome structure and function. The methods discussed include fragmentation of DNA, cloning, flow cytometry and chromosome sorting, is situ hybridization, polymerase chain reaction (PCR), and yeast artificial chromosomes (YACs). 18 refs., 3 figs., 1 tab.

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The objective of this project is the development of a new class of metalloporphyrin materials used as catalsyts for use in fuel cell applications. The metalloporphyrins are excellent candidates for use as catalysts at both the anode and cathode. The catalysts reduce oxygen in 1 M potassium hydroxide, as well as in 2 M sulfuric acid. Covalent attachment to carbon supports is being investigated. The computer-aided molecular design is an iterative process, in which experimental results feed back into the design of future catalysts.

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In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed 'on the fly' using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

CERN Document Server

We have used the SINFONI integral field spectrograph to map the near-infrared K-band emission lines of molecular and ionised hydrogen in the central regions of two cool core galaxy clusters, Abell 2597 and Sersic 159-03. Gas is detected out to 20 kpc from the nuclei of the brightest cluster galaxies and found to be distributed in clumps and filaments around it. The ionised and molecular gas phases trace each other closely in extent and dynamical state. Both gas phases show signs of interaction with the active nucleus. Within the nuclear regions the kinetic luminosity of this gas is found to be somewhat smaller than the current radio luminosity. Outside the nuclear region the gas has a low velocity dispersion and shows smooth velocity gradients. There is no strong correlation between the intensity of the molecular and ionised gas emission and either the radio or X-ray emission. The molecular gas in Abell ...

International Nuclear Information System (INIS)

The oxygen vacancies distribution in the rigid lattice and the thermally activated motion of oxygen atoms are studied in La1-xSrxGa1-xMgxO3-x (x=0.00; 0.05; 0.10; 0.15 and 0.20) compounds. For that 71Ga, 25Mg and 17O NMR was performed from 100 K up to 670 K, and ion conductivity measurements were carried out up to 1273 K. The comparison of the electric field gradients at the Ga- and Mg-sites evidences that oxygen vacancies appear exclusively near gallium cations as a species trapped below room temperature in local clusters, GaO5/2-#square#-GaO5/2. These clusters decay at higher temperature into mobile constituents of the structural octahedra Ga(O5/6#square#1/6)6/2. At the same time, the nearest octahedral oxygen environment of magnesium cations persists at different doping levels. The case of two adjacent vacant anion sites is found highly unlikely within the studied doping range. The thermally activated oxygen motion starts to develop above room temperature as is ...

International Nuclear Information System (INIS)

A new iron phosphate (NH4)4Fe3(OH)2F2[H3(PO4)4] has been synthesized hydrothermally at HF concentrations from 0.5 to 1.2 mL. Single-crystal X-ray diffraction analysis reveals its three-dimensional open-framework structure (monoclinic, space group P21/n (No. 14), a=6.2614(13) A, b=9.844(2) A, c=14.271(3) A, ?=92.11(1)o, V=879.0(3) A3). This structure is built from isolated linear trimers of corner-sharing Fe(III) octahedra, which are linked by (PO4) groups to form ten-membered-ring channels along [1 0 0]. This isolated, linear trimer of corner-sharing Fe(III) octahedra, [(FeO4)3(OH)2F2], is new and adds to the diverse linkages of Fe polyhedra as secondary building units in iron phosphates. The trivalent iron at octahedral sites for the title compound has been confirmed by synchrotron Fe K-edge XANES spectra and magnetic measurements. Magnetic measurements also show that this compound exhibit a strong antiferromagnetic exchange below TN=17 K, consistent with ...

International Nuclear Information System (INIS)

The swelling behavior which results from simulated fusion environment irradiation of Fe-10% Cr has been characterized with transmission electron microscopy. Specimens were bombarded at 850 K with: a ''triple-beam'' of He"+, D_2"+, and 4 MeV Fe"+"+ ions to 0.3, 1, 3, 10, 30, and 100 dpa (displacement per atom); a ''dual-beam'' of He"+ and 4 MeV Fe"+"+ ions to 30 and 100 dpa; and a ''single-beam'' of 4 MeV Fe"+"+ ions to 30 dpa. The helium and hydrogen injection rates were approx. =10 appm He/dpa and approx. =40 appm D/dpa. Cavities were observed for damage levels of 3 dpa and greater. The swelling was <0.1% for damage levels <30 dpa, but at 100 dpa, there was an increase in the swelling to 2.5% for the ''triple-beam'' irradiation and 1.2% for the ''dual-beam'' irradiation. The swelling rates between 30 and 100 dpa correlate well with calculated values assuming a steady-state swelling-rate regime has been reached. Calculations show the rapid cavity growth associated with this ...

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The exchange charge model (ECM) of crystal field is utilized to provide the theoretical explanation of the ground state absorption and the excited state absorption observed for the octahedrally coordinated Ni{sup 2+} ions in the spinel MgAl{sub 2}O{sub 4}. The ECM enables modeling of the crystal field parameters (CFPs) for the impurity ions based on the crystal structure data of the host lattice. To ensure the reliability of the CFPs, the convergence of the CFP values with the increasing number of the coordination spheres taken into account in the ECM calculations is considered. The trigonal CFPs B{sub 2}{sup 0},B{sub 4}{sup 0}andB{sub 4}{sup -3} determined by the ECM, together with the appropriate Racah parameters B and C, serve as input to two crystal field analysis computer packages, which compute the energy level schemes within the whole 3d{sup 8} configuration. The cubic approximation utilizing only one CFP Dq is also discussed. Basic features of the ground ...

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A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the local density approximation, permits the study of transition-metal systems with literally hundreds of atoms. We present total energies and relaxed geometries for Ru, Pd, and Ag clusters with N = 55, 135, and 140 atoms; we also used the DMOL code to study 13-atom Pd and Cu clusters, with and without hydrogen. The N = 55 and 135 clusters were chosen because of simultaneous cubo-octahedral (fcc) and icosahedral (icos) sub-shell closings, and we find icos geometries are preferred. Remarkably large compressions of the central atoms are observed for the icos structures (up to 6% compared with bulk interatomic spacings), while small core compressions ({approx} 1 %) are found for the fcc geometry. In contrast, large surface compressive relaxations are found for the fcc clusters ({approx} 2-3% in average nearest neighbor spacing), while the icos surface displays small ...

British Library Electronic Table of Contents (United Kingdom)

A series of novel triazolinones were synthesized and their structures were characterized by 1H NMR, elemental analysis and single-crystal X-ray diffraction analysis. The herbicidal activities were evaluated against Echinochloa crusgalli (L.) Beauv., Digitaria adscendens, Brassica napus and Amaranthus retroflexus. The herbicidal activity data indicated that the title compounds had higher activities with substituted benzyl group moieties than with other groups such as sulfonyl, alkyl, etc. To further investigate the structure-activity relationship, comparative molecular field analysis was performed on the basis of herbicidal activity data. Both the steric and electronic field distributions of comparative molecular field analysis are in good agreement in this work. The results showed that a b...

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The first year of this effort was focussed on the following broad objectives: (1) Analyze the molecular types present in shale oil (as a function of molecular weight distribution); (2) Determine the behavior of these molecular types in liquid-liquid extraction; (3) Develop the analytical tools needed to systematize the process development; (4) Survey the markets to assure that these have high value uses for the types found in shale oil; (5) Explore selective process means for extracting/converting shale oil components into concentrates of potentially marketable components; (6) Compile overview of the venture development strategy and begin implementation of that strategy. Each of these tasks has been completed in sufficient detail that we can now focus on filling in the knowledge gaps evident from the overview.

British Library Electronic Table of Contents (United Kingdom)

Abstract The electrochemical properties of a perfluorosulfonic acid (PFSA) membrane are estimated using a combination of molecular dynamics simulation and statistical thermodynamic model. We obtain all parameters in an ionic conductivity model from an atomistic simulation and remove all adjusted model parameters. From a microscopic point of view, the hydrated PFSA membrane shows micro-phase segregation which separated into hydrophilic and hydrophobic phases. Our present work originates with this phenomenon and we treat this phase segregation as if it is a continuous phase for each of which the proton (H+) is transported inside the PFSA membrane/solvent (water and alcohols) mixture. The chemical potential for a given system is estimated using a molecular simulation technique to predict the ...

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This paper reviews the molecular biology of the renin-angiotensin system. The renin gene structure is analyzed in detail, including an examination of the putative regulatory regions. The combined action of these regulatory sequences would result in the complex, tissue-specific expression and regulation observed in vivo. The expression of the tissue renin-angiotensin systems, which may have important physiological functions, is also described. In addition, the pathway of renin biosynthesis and secretion is reviewed. This includes speculation on the fate of circulating prorenin and the physiological role of multiple renin forms and secretory pathways. The molecular approaches described in this paper have greatly advanced our knowledge of the biology of the renin-angiotensin system. Future studies using these and other approaches should provide further insight into this complex system.

Energy Technology Data Exchange (ETDEWEB)

The interfaces between metal electrodes and electroactive organic materials are important for the performance of organic electronic devices. One way of optimizing the anode/organic interface is the insertion of a (sub-)monolayer of molecular acceptors. Here we present an UPS study of new electron acceptor molecules deposited on Au(111), Cu(111) and Ag(111). This study intends to improve the understanding of how the interactions of specific electron withdrawing groups with metal surfaces are correlated with observed modifications of interfacial electron density distribution, work function change ({delta}{phi}), and the energy level alignment. We find that {delta}{phi}, which is the difference between the work function ({phi}) of the clean metal surface and {phi} after formation of a molecular monolayer, is a monotonic function of initial {phi} of the metal. Two different slopes were observed for acceptors with cyano and those with keto or nitro ...

International Nuclear Information System (INIS)

The antisymmetric many-body trial state which describes a system of interacting fermions is parametrized in terms of localized wave packets. The equations of motion are derived from the time-dependent quantum variational principle. The resulting fermionic molecular dynamics (FMD) equations include a wide range of semi-quantal to classical physics extending from deformed Hartree-Fock theory to newtonian molecular dynamics. Conservation laws are discussed in connection with the choice of the trial state. The model is applied to heavy-ion collisions with which its basic features are illustrated. The results show a great variety of phenomena including deeply inelastic collisions, fusion, incomplete fusion, fragmentation, neck emission, promptly emitted nucleons and evaporation. ((orig.)).

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Abstract Localized regions of enhanced emission from HCO+, NH3 and other species near Herbig-Haro objects (HHOs) have been interpreted as arising in a photochemistry stimulated by the HHO radiation on high-density quiescent clumps in molecular clouds. Static models of this process have been successful in accounting for the variety of molecular species arising ahead of the jet; however, recent observations show that the enhanced molecular emission is widespread along the jet as well as ahead. Hence, a realistic model must take into account the movement of the radiation field past the clump. It was previously unclear as to whether the short interaction time between the clump and the HHO in a moving source model would allow molecules such as HCO+ to reach high enough levels, and to survive fo...

British Library Electronic Table of Contents (United Kingdom)

Orientational constraints obtained from solid state NMR experiments on anisotropic samples are used here in molecular dynamics (MD) simulations for determining the structure and dynamics of several different membrane-bound molecules. The new MD technique is based on the inclusion of orientation dependent pseudo-forces in the COSMOS-NMR force field. These forces drive molecular rotations and re-orientations in the simulation, such that the motional time-averages of the tensorial NMR properties approach the experimentally measured parameters. The orientational-constraint-driven MD simulations are universally applicable to all NMR interaction tensors, such as chemical shifts, dipolar couplings and quadrupolar interactions. The strategy does not depend on the initial choice of coordinates, and...

International Nuclear Information System (INIS)

This paper shows how molecular theory paves the way for accelerated aging tests of safety-related equipment in nuclear power plants, as required by NRC qualification programs. Arrhenius' model, based on an equation, provides useful information regarding the extent of molecular change as a function of time and temperature. Critical to determining the aging characteristics and qualified life of organic materials is the activation energy concept, which is derived from information gathered when the molecular reaction of the material is documented over the entire life cycle. In accelerated-aging applications, the importance of the model lies in characterizing the chemical related reactions of materials. The problem with the Arrhenius approach is that, in generating a testing period of reasonable duration, a rather high test temperature must be selected which may lead to an added and unrelated environmental effect.

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An atom-by-atom understanding of life processes is emerging from a flurry of experiments fueled by synchrotron sources and DNA technology. {copyright} 1995 {ital American} {ital Institute} {ital of} {ital Physics}.

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This patent describes a process for the conversion of low molecular weight alkanes to higher molecular weight hydrocarbons. It comprises: contacting the low molecular weight alkanes, at an elevated temperature, with oxygen and a catalyst of the formula Zn{sub a}A{sub b}M{sub c}M'{sub d}O{sub x} wherein A is Li, Na, K, or mixtures thereof; M is Al, Ga, Cr, La, Y, Sc, V, Nb, Ta, Cu or mixtures thereof; M' is Cs, Rb, Mg, Ca, Sr, Ba, Sm, Pb, Mn, Sb, P, Sn, Bi, Ti, Zr, Hf, or mixtures thereof; a if from about 1 to about 20; b is from about 0.1 to about 20; c is from about 0 to about 5 d is from about 0 to about 20, and x is a number needed to fulfill the valence requirements of the other elements; provided that at least one c and d is a t least 0.1; and when M' is Sn, c must be at least 0.1.

UK PubMed Central (United Kingdom)

The ability to enter a hypometabolic state upon restriction of caloric intake is pivotal for animal survival: balancing the energy budget in endotherms can be a real struggle when food is not...Full Text Available

UK PubMed Central (United Kingdom)

PurposeTo date there remains no effective therapy for metastatic melanoma and at the molecular level disease progression remains poorly understood. Recent work by...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundDuring the last ten years, major advances have been made in characterizing and understanding the evolution of mitochondrial DNA, the most popular marker of molecular biodiversity....Full Text Available

UK PubMed Central (United Kingdom)

Surface glandular trichomes distributed throughout the aerial parts of sweet basil (Ocimum basilicum) produce and store monoterpene, sesquiterpene, and phenylpropene volatiles. Three...Full Text Available

International Nuclear Information System (INIS)

In this study, free electron laser (FEL) with selective wavelength was used to induce structure changes of biomolecules, which were characterized by FTIR spectroscopy. For understanding of the interactions between FEL and biomolecules as well as biological tissues, the biomolecules investigated are ATP, ADP, AMP, t-RNA, D-ribose and the complex of SmCl_3-D-ribose. Their FTIR spectra before and after irradiation of FEL show molecular structure variations of the samples after irradiation of FEL, especially the rearrangement of their hydrogen bond networks. Along with the various irradiation wavelengths, irradiation time and molecular structures, the changes after irradiation are different for these molecules. In the FTIR spectra after irradiation, the phenomenon that the bands split into several peaks indicates the existence of several structures, conformations and configurations, which may be prompted by multiple photons process induced by FEL. ...

UK PubMed Central (United Kingdom)

BackgroundThe molecular mechanisms of variations in individual longevity are not well understood, even though longevity can be increased substantially by means of diverse experimental...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundSpindle cell carcinoma (SpCC) is a rare microscopic type of cancer of the mouth and oropharynx. Although SpCC is thought to arise from squamous cell carcinoma (SCC), it...Full Text Available

UK PubMed Central (United Kingdom)

The effects of selected ligands on the structure of the truncated heavy-chain chemomechanical motor domains of Drosophila ncd and human kinesin were compared using the technique of transient electric...Full Text Available

UK PubMed Central (United Kingdom)

The goal of ultrasonic molecular imaging is the detection of targeted contrast agents bound to receptors on endothelial cells. We propose imaging methods that can distinguish adherent microbubbles...Full Text Available

UK PubMed Central (United Kingdom)

Hibernators are unique among mammals in their ability to survive extended periods of time with core body temperatures near freezing and with dramatically reduced heart, respiratory, and metabolic rates...Full Text Available

UK PubMed Central (United Kingdom)

The intracellular bioavailability of lead (Pb) at low dosage levels in major target organs such as the kidney and brain appears to be largely determined by complexation with a group of low molecular...Full Text Available

UK PubMed Central (United Kingdom)

Nucleic acids are molecules of choice for both established and emerging nanoscale technologies. These technologies benefit from large functional densities of ‘DNA processing elements’...Full Text Available

UK PubMed Central (United Kingdom)

Emphasis was put on the comparative quantitative structure-activity approaches to the exploration of action mechanisms of structurally different classes of compounds showing the same type of activity...Full Text Available

UK PubMed Central (United Kingdom)

We describe the characteristics of the rapidly rotating molecular disk in the nucleus of the mildly active galaxy NGC4258. The morphology and kinematics of the disk are delineated by the point-like...Full Text Available

UK PubMed Central (United Kingdom)

Randomly amplified polymorphic DNA (RAPD) analysis and the PCR assay were used in combination with dilution plating on a semiselective medium to detect and enumerate propagules of Trichoderma...Full Text Available

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BackgroundThe phylogenetic relationships among the holoparasites of Rafflesiales have remained enigmatic for over a century. Recent molecular phylogenetic studies using the mitochondrial...Full Text Available

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Current drug treatments for post-menopausal osteoporosis cannot eliminate bone fractures, possibly because the mechanisms responsible for bone loss are not fully understood. Although research within...Full Text Available

UK PubMed Central (United Kingdom)

The clotting activity of Staphylococcus aureus strain 104 was purified 46,000-fold, but absolute purity was not achieved. Carbohydrate content of the purified material was not more than 5%. Elution...Full Text Available

UK PubMed Central (United Kingdom)

Patients with pancreatic cancer normally present with advanced disease that is lethal and notoriously difficult to treat. Survival has not improved dramatically, despite routine use of chemotherapy...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundThe exploitation of information extraction (IE), a technology aiming to provide instances of structured representations from free-form text, has been rapidly growing within...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundGene promoters can be in various epigenetic states and undergo interactions with many molecules in a highly transient, probabilistic and combinatorial way, resulting in...Full Text Available

UK PubMed Central (United Kingdom)

Mutant strains of the yeast Saccharomyces cerevisiae which lack functional Cu,Zn superoxide dismutase (SOD-1) do not grow aerobically unless supplemented with methionine. The molecular basis of this...Full Text Available

Science.gov (United States)

... Highly-Functional Materials" was launched in JFY1996 under the New Materials field. This project was ... Bio-mimetic materials" (1) Advanced stimuli responsive materials (2) Harmonized molecular materials ...

International Nuclear Information System (INIS)

Non-Hodgkin lymphoma is a common feature of AIDS. Approximately 30-40% of these tumors exhibit clinical features suggestive of endemic Burkitt lymphoma: they are aggressive malignancies that occur in association with Epstein-Barr virus infection, they arise in the setting of immunosuppression, and they carry t(8;14) translocations without detectable rearrangement of the MYC oncogene. To understand the molecular basis of these parallels, the authors analyzed a case of Epstein-Barr-positive AIDS-associated undifferentiated lymphoma. Southern blots show that the tumor exhibits immunoglobulin joining segment rearrangement but no rearrangement of the MYC oncogene. Cloning of the rearranged joining segment allowed the isolation of recombinant clones encompassing the translocation breakpoint, and sequencing of the translocation junction disclosed that the breakpoint is situated 7 base pairs from the chromosome 14 site involved in a previously described endemic Burkitt ...

UK PubMed Central (United Kingdom)

A 42% (70 of 167 isolates) incidence of resistance to 20 micrograms of trimethoprim per ml was found among clinical isolates of coagulase-negative staphylococci from two hospitals. A specific trimethoprim...Full Text Available

UK PubMed Central (United Kingdom)

The sequence-dependent structural variability and conformational dynamics of DNA play pivotal roles in many biological milieus, such as in the site-specific binding of transcription factors to target...Full Text Available

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BackgroundThe zebrafish is recognized as a versatile cancer and drug screening model. However, it is not known whether the estrogen-responsive genes and signaling pathways that are...Full Text Available

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Two bacteriolytic enzymes secreted by Achromobacter lyticus M497-1 were purified and identified as being very similar (considering their amino acid composition and N-terminal sequence) to alpha- and...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundHepatitis A virus (HAV) strains detected in environmental and clinical samples were analysed to characterize the genotypes of HAV circulating in Greece. Fifty (50) sewage...Full Text Available

UK PubMed Central (United Kingdom)

The fungus Cryptococcus neoformans is a major cause of morbidity and mortality in patients with impaired CD4⁺ T cell function, particularly those with AIDS. To identify...Full Text Available

Science.gov (United States)

Aluminium (Al3+) toxicity is the primary factor limiting crop production on acidic soils worldwide. In addition to an application of lime for soil amelioration, Al3+ resistant plant varieties have been deployed to raise productivity on such hostile soils. This has been possible due to the exploita...

UK PubMed Central (United Kingdom)

The Far UpStream Element (FUSE) regulatory system promotes a peak in the concentration of c-Myc during cell cycle. First, the FBP transcriptional activator binds to the FUSE DNA element upstream...Full Text Available

UK PubMed Central (United Kingdom)

Borrelia burgdorferi is the causative agent of Lyme disease, a tick-borne spirochetosis with a worldwide prevalence. To assist the categorization and typing of fresh isolates from global foci, we have...Full Text Available

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CTX-M-25 is a novel extended-spectrum β-lactamase isolated from a single Canadian Escherichia coli isolate. Susceptibility testing demonstrated that this enzyme confers resistance...Full Text Available

UK PubMed Central (United Kingdom)

Cytoadherence or sequestration is essential for the pathogenesis of the most virulent human malaria species, Plasmodium falciparum (P. falciparum). Similar to leukocyte-endothelium...Full Text Available

UK PubMed Central (United Kingdom)

Genes of the S100 fused-type protein (SFTP) family are clustered within the epidermal differentiation complex and encode essential components that maintain epithelial homeostasis and barrier functions....Full Text Available

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Purpose:Methicillin-resistant Staphylococcus aureus (MRSA) strains are commonly classified as hospital-acquired (HA) or community-acquired (CA). Typical HA-MRSA...Full Text Available

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Pyrethroid insecticides have been extensively used in China and worldwide for public health pest control. Accurate resistance monitoring is essential to guide the rational use of insecticides and resistance...Full Text Available

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The Dot/Icm-translocated Ankyrin B (AnkB) F-box effector of Legionella pneumophila is essential for intra-vacuolar proliferation and functions as a platform for the docking of polyubiquitinated...Full Text Available

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Centrioles are intriguing cylindrical organelles composed of triplet microtubules. Proteomic data suggest that a large number of proteins besides tubulin are necessary for the formation and maintenance...Full Text Available

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Isolates of the most commonly observed salmonella serovars in Norwegian fish feed factories from 1998 to 2000 (Salmonella enterica serovar Agona, S. enterica...Full Text Available

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The methanogenic community in hydrothermally active sediments of Guaymas Basin (Gulf of California, Mexico) was analyzed by PCR amplification, cloning, and sequencing of methyl coenzyme M reductase...Full Text Available

UK PubMed Central (United Kingdom)

IntroductionNormal and neoplastic breast tissues are comprised of heterogeneous populations of epithelial cells exhibiting various degrees of maturation and differentiation. While...Full Text Available

UK PubMed Central (United Kingdom)

Despite the demonstrated clinical efficacy of CD20 monoclonal antibody (mAb) for lymphoma therapy, the in vivo mechanisms of tumor depletion remain controversial and variable. To identify the molecular...Full Text Available

CERN Document Server

We investigate the possibility of producing the $\\omega\\phi$ threshold enhancement recently observed in the $J\\psi\\to\\gamma X(1812),~X(1812)\\to\\omega\\phi$ at BES by assuming the X(1812) to be a candidate of $(K^{*}\\bar K^{*0})$ molecular state. We evaluate the decay rate of $X(1812)\\to\\eta\\eta', \\eta\\eta, \\omega\\phi, K^+K^-, \\rho^+\\rho^-$, $\\omega\\omega, K^{*+}K^{*-}$ and $\\pi^+\\pi^-$ based on the X(1812) to be a candidate of $(\\ksks)$ molecule. It turns out the X(1812) dominantly decays into $\\eta\\eta'$ and $\\eta\\eta$. These channels are suggested to be the laboratory to test the molecular scenario in experiment. We also evaluate the branching fraction $Br(X\\to\\omega\\phi)\\simeq 4.60%$. However, the X(1812) has small branching fractions to decay into other $VV$ or $PP$ final states, from which it seems to be consistent with the experimental observation. In the molecular scenario, the X(1812) ...

UK PubMed Central (United Kingdom)

BackgroundThe Gene Ontology (GO) is a well known controlled vocabulary describing the biological process, molecular function and cellular...Full Text Available

UK PubMed Central (United Kingdom)

Insulin resistance in skeletal muscle is a key phenotype associated with type 2 diabetes (T2D) for which the molecular mediators remain unclear. We therefore conducted an expression analysis of human...Full Text Available

UK PubMed Central (United Kingdom)

Calorie restriction (CR) induces a metabolic shift towards mitochondrial respiration; however, molecular mechanisms underlying CR remain unclear. Recent studies suggest that CR-induced mitochondrial...Full Text Available

UK PubMed Central (United Kingdom)

BACKGROUND: Mitochondrial changes have been described in muscle tissue in acquired hypothyroidism. Among the molecular mechanisms by which thyroid hormones regulate expression of nuclear genes encoding...Full Text Available

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High-resolution near-infrared and far-infrared observations are presented of the southeastern molecular cloud fragment in the IC 5146 dark cloud. These observations rule out earlier suggestions for the formation of massive stars in this fragment.

UK PubMed Central (United Kingdom)

BackgroundCucumber, Cucumis sativus L. is an important vegetable crop worldwide. Until very recently, cucumber genetic and genomic resources, especially molecular...Full Text Available

UK PubMed Central (United Kingdom)

Exteriorized phosphatidylserine (PS) residues in apoptotic cells trigger rapid phagocytosis by macrophage scavenger receptor pathways. Mimicking apoptosis with liposomes containing PS may represent...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundCichlid fishes in Lake Tanganyika exhibit remarkable diversity in their feeding habits. Among them, seven species in the genus Perissodus are known for...Full Text Available

UK PubMed Central (United Kingdom)

The programming of cellular networks to achieve new biological functions depends on the development of genetic tools that link the presence of a molecular signal to gene-regulatory activity. Recently,...Full Text Available

UK PubMed Central (United Kingdom)

A two-channel optical system has been developed to provide spatially resolved simultaneous imaging of singlet molecular oxygen (¹O₂) phosphorescence and photosensitizer (PS) fluorescence...Full Text Available

UK PubMed Central (United Kingdom)

While pleiotropic adaptive mutations are thought to be central for evolution, little is known on the downstream molecular effects allowing adaptation to complex ecologically relevant environments. Here...Full Text Available

UK PubMed Central (United Kingdom)

Molecular genetic analysis of Borrelia burgdorferi, the cause of Lyme disease, has been hampered by the absence of any means of efficient generation, identification, and complementation...Full Text Available

UK PubMed Central (United Kingdom)

Many epidemiological evidences have proven the association between smoking and periodontal disease. The causality can be further established by linking findings of traditional epidemiological studies...Full Text Available

UK PubMed Central (United Kingdom)

Self-renewal of spermatogonial stem cells (SSCs) is the foundation for maintenance of spermatogenesis throughout life in males and for continuation of a species. The molecular mechanism underlying stem...Full Text Available

Science.gov (United States)

Cyteogenetic maps of sorghum chromosomes 3-7, 9, and 10 were constructed on the basis of the fluorescence in situ hybridization (FISH) of ~ ... regions of heterchromatin were delimited for all 10 sorghum chrom...

UK PubMed Central (United Kingdom)

BackgroundOncidium spp. produce commercially important orchid cut flowers. However, they are amenable to intergeneric and inter-specific crossing making phylogenetic...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundPrimary hepatocytes are the best resource for in vitro studies directed at understanding hepatic processes at the cellular and molecular levels, necessary...Full Text Available

UK PubMed Central (United Kingdom)

Endometrial carcinoma is the most commonly diagnosed gynaecological cancer in developed countries. Although the molecular genetics of this disease has been in the focus of many research laboratories...Full Text Available

UK PubMed Central (United Kingdom)

Different tombusviruses were able to support the replication of either homologous or heterologous defective interfering (DI) RNAs, and those infected plants usually developed typical attenuated symptoms....Full Text Available

UK PubMed Central (United Kingdom)

Tail plates obtained from T4D amber mutants were examined with respect to sedimentation behavior, subunit molecular weights, amino acid composition, isoelectric points, and morphology. Intact plates...Full Text Available

UK PubMed Central (United Kingdom)

Cd36 is a small-molecular-weight integral membrane protein expressed in a diverse, but select, range of cell types. It has an equally diverse range of ligands and physiological functions, which has...Full Text Available

UK PubMed Central (United Kingdom)

Differential scanning calorimetric (DSC) studies of the glassy states of as-received and hydrated lysozyme, hemoglobin, and myoglobin powders, with water contents of < or = 0.25, < or...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

Two additional hyperfine components of the interstellar radical C3H were detected. In addition, methanol was discovered in interstellar clouds. The abundance of HCCN and various chemical isomers in molecular clouds was investigated.

UK PubMed Central (United Kingdom)

The extracellular domain of human fibroblast growth factor receptor (XC-FGF-R) was expressed in Escherichia coli. The protein was purified to homogeneity and the interaction with basic fibroblast growth...Full Text Available

UK PubMed Central (United Kingdom)

The complete RNA genome of the avian nephritis virus (ANV) associated with acute nephritis in chickens has been molecularly cloned and sequenced. Excluding the poly(A) tail, the genome comprises 6,927...Full Text Available

UK PubMed Central (United Kingdom)

Transgenic mouse models have contributed considerably to our understanding of the cellular and molecular mechanisms by which androgens control spermatogenesis. Cell-selective ablation of the androgen...Full Text Available

UK PubMed Central (United Kingdom)

SummaryThe prevalence of paralogous enzymes implies that novel catalytic functions can evolve on preexisting protein scaffolds. The weak secondary activities of proteins, which...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundA panel of 37 rabies virus isolates were collected and studied, originating mainly from the northern and central regions of Namibia, between 1980 and 2003.ResultsThese...Full Text Available

UK PubMed Central (United Kingdom)

Leaf senescence is a developmentally programmed degeneration process, which is fine tuned by a complex regulatory network for plant fitness. However, molecular regulation of leaf senescence is poorly...Full Text Available

UK PubMed Central (United Kingdom)

Traditional approaches to the study of hormones and cognition have been primarily observational or correlational in nature. Because this work does not permit causal relationships to be identified,...Full Text Available

UK PubMed Central (United Kingdom)

The decline in immune function with aging, known as immunosenescence, has been implicated in evolutionarily diverse species, but the underlying molecular mechanisms are not understood. During aging...Full Text Available

Science.gov (United States)

of the soleus in 6-mercaptopurine-treated rats. Experimental and Molecular Pathology. 43: 74-81, 1985. (GWU 5998). Jaweed, M.M.; Bozentka, D.; Hume, E.L.; ...

Energy Technology Data Exchange (ETDEWEB)

In the last two years, rapid progress has been made in the energy conversion efficiencies of GaAs solar cells fabricated from molecular beam epitaxy (MBE) material. The efficiencies of cells fabricated from MBE material are now comparable with those fabricated from metal-organic chemical vapor deposition material, even for cells of dimension 2 cmx4 cm. This paper reviews the progress in MBE cell efficiencies. Also discussed is the role oval defects play in GaAs diode and solar cell performance. (orig.).

International Nuclear Information System (INIS)

By treatment with beta or gamma rays, PTFE waste is converted to high-grade PTFE fine powder. High-molecular weight PTFE is degraded to low-molecular weight PTFE. Due to this the density, the degree of crystallinity, and the melt flow index are increased, which enhances the brittleness of the material. Irradiation of PTFE thus facilitates milling and makes the material pourable and free-flowing. Milled PTFE fine powder, lie PTFE plastic, combines temperature resistance, weather fastness, and chemical stability with good slip behaviour and antiadhesive properties. Areas of application for fine powder include additives for plastics, printing inks, nonstick coatings, and antifriction lacquers. (orig.).

International Nuclear Information System (INIS)

The results of an investigation on the production of Group IIA atomic and molecular negative ion beams formed in a cesium-sputter negative ion source are presented. The sputtering material was formed by pressing pellets of stoichiometric mixtures of the Group IIA element carbonates and 10% copper powder. Negative ions of several alkaline-earth elements and their oxides have been observed. Beam intensities as high as 180 pA have been observed for Sr"-and 20 nA for SrO"-. (orig.).

British Library Electronic Table of Contents (United Kingdom)

Predicted by stochastic models and observed experimentally in a number of isomerization reactions, viscosity-induced solvent effects manifest themselves in a significant departure of the reaction rates from the values expected on the basis of transition state theory. These effects are well understood within the framework of stochastic models; however, the predictive power of such models is limited by the fact that their parameters are not readily available. Experiment and molecular dynamics (MD) simulations can provide such information and can serve as the testing grounds for various stochastic models. In real solvents, a change in viscosity is inevitably associated with variation of at least one of the three factors - temperature, pressure, or solvent identity, resulting in different solv...

International Nuclear Information System (INIS)

Those materials that can be extracted from pine or oak by ether, ethanol, methyl methacrylate (MMA), or benzene--alcohol all act as inhibitors in the #gamma# polymerization of MMA--wood composites. It was found that preirradiation of either the wood or of the wood--monomer combination reduces or eliminates the inhibitory effect. The most practical industrial solution to this problem is to increase the dose, thereby achieving high molecular polymer in the composite. However, the presence of a maximum in the molecular weight--dose curves means that each wood--monomer pair may have a different optimum dose.

International Nuclear Information System (INIS)

By comparison of standard entropies theoretically calculated and determined from gas-chromatographic data for 40 halo-aliphatic and halo-aromatic compounds 8 organic iodine compounds among them, adsorbed on graphitized thermal carbon black it was found that in all the cases the molecular model of ideal two-dimensional gas is a sufficiently good approximation. It was shown that for a number of systems the agreement can be improved if the vibrations of the center of molecular mass relative to the surface are taken into account

Energy Technology Data Exchange (ETDEWEB)

Dunaliella salina cells were pulse-labeled for 2 min with (/sup 14/C)palmitic acid, (/sup 14/C)oleic acid, or (/sup 14/C)lauric acid in order to trace the pathway of galactolipid biosynthesis and desaturation. Through the use of high performance liquid chromatography it was possible to follow the movement of radioactivity through many individual molecular species of monogalactosyldiacylglycerol (MGDG) and digalactosyldiacylglycerol (DGDG) for periods of 24 h and, in some cases, as much as 120 h. Analysis of the fatty acid fluxes permitted us to refine current views regarding biosynthesis of the predominantly prokaryotic galactolipids. The initial D. salina MGDG molecular species, containing paired oleate and palmitate (18:1/16:0), can follow two metabolic routes. If the palmitoyl chain is desaturated to 16:1, the resulting 18:1/16:1 MGDG is subject to rapid further desaturation to varying degrees, and a part of these products is subsequently ...

International Nuclear Information System (INIS)

The authors present the results of an investigation of the effect of gamma radiation on the properties of low-molecular moulded polymethyl methacrylates (molecular weight distribution, physico-mechanical properties, resistance to the effects of aqueous media and physiological solution) in the form of copolymers of methyl methacrylate with methyl acrylate (MA) or butyl acrylate (BA) with the brand names Dacryl-4B, Dacryl-2M and Dacryl-4M (4% BA; 2 and 4% MA respectively) having a molecular weight of around 10"5. For comparison, block polymethyl methacrylate with a molecular weight of 3 x 10"6 was used. The results of experiments on the ageing of unirradiated and irradiated specimens in a heated store-room (t = 10 - 20"0C) and at high temperatures (90"0C) are also given. It is shown that irradiation with doses of 2.5 - 20 Mrad leads to radiolysis of the above copolymers, accompanied by destructive ...

Energy Technology Data Exchange (ETDEWEB)

An essential issue in gallium (Ga)-stabilized fcc-phase plutonium ({delta}-Pu) is the formation of helium (He) voids and bubbles emanating from the radiolytic decay of the Pu. The rate of formation of He voids and bubbles is related to the He-defect formation energies and their associated migration barriers. The size and shape distributions of the bubbles are coupled to these critical migration processes. The values of the defect formation energies, internal pressure, and migration barriers can be estimated from atomistic calculations. Complicating this picture is the destruction of He-filled voids and bubbles by subsequent radiolytic decay events. The present study concerns the construction of the necessary potential energy surfaces for the Pu-He and He-He interactions within the modified embedded atom method (MEAM). Once fully tested, the potentials will be used to estimate the He-defect formation energies and barriers to the migration of these defects for both interstitial and ...

Energy Technology Data Exchange (ETDEWEB)

The mathematical apparatus of quantum-mechanical angular momentum (re)coupling, developed originally to describe spectroscopic phenomena in atomic, molecular, optical and nuclear physics, is embedded in modern algebraic settings which emphasize the underlying combinatorial aspects. SU(2) recoupling theory, involving Wigner's 3nj symbols, as well as the related problems of their calculations, general properties, asymptotic limits for large entries, nowadays plays a prominent role also in quantum gravity and quantum computing applications. We refer to the ingredients of this theory-and of its extension to other Lie and quantum groups-by using the collective term of 'spin networks'. Recent progress is recorded about the already established connections with the mathematical theory of discrete orthogonal polynomials (the so-called Askey scheme), providing powerful tools based on asymptotic expansions, which correspond on the physical side to ...

Science.gov (United States)

An attempt to gain an understanding of the formation mechanism of these 'soot-like' materials has been made by means of tracing the changes in the molecular-mass distribution and molecular structure of the NMP-extractable materials from an injectant coal as well as its partially gasified chars and its pyrolytic tars. Variations in the SEC chromatograms provide clues about changes in the apparent molecular-mass distributions of these NMP extracts. Results suggest that the build-up of 'soot-like' materials follows from the secondary reactions of tars evolved from the injectant coal. The likely secondary-reaction pathways have been probed by collating structural information on these NMP extracts. The time-resolved 13-16 and 22-25 min elution fractions from the SEC column have been characterized using UV fluorescence (UV F) spectroscopy. Greater concentrations of larger aromatic ring systems ...

Energy Technology Data Exchange (ETDEWEB)

Molar excess volumes, V{sup E}, molar excess enthalpies, H{sup E}, and speeds of sound data, u, of chloroform (i) + aniline or o-toluidine (j) binary mixtures have been measured as a function of composition at 308.15 K. Isentropic compressibility changes of mixing, {kappa}{sub S}{sup E} have been determined by employing speed of sound data. Topological investigations of V{sup E} data reveals that aniline, chloroform and o-toluidine are associated entities and these (i + j) mixtures contain a 1:1 molecular complex. The IR studies lend further support to the nature and extent of interaction for the proposed molecular entity in the mixtures. H{sup E} and {kappa}{sub S}{sup E} values have also been calculated by employing Moelwyn-Huggins concept [Polymer 12 (1971) 387] taking topology of the constituents of the mixtures. It has been observed that calculated H{sup E} and {kappa}{sub S}{sup E} values compare well with their corresponding experimental ...

Energy Technology Data Exchange (ETDEWEB)

We report the results of ab initio calculations of cross sections and molecular-frame photoelectron angular distributions for C 1s ionization of CO2, and propose a mechanism for the recently observed asymmetry of those angular distributions with respect to the CO^+and O^+ions produced by subsequent Auger decay. The fixed-nuclei, photoionization amplitudes were constructed using variationally obtained electron-molecular ion scattering wave functions. We have also carried out electronic structure calculations which identify a dissociative state of the CO2^++ dication that is likely populated following Auger decay and which leads to O^+ + CO^+ fragment ions. We show that a proper accounting of vibrational motion in the computation of the photoelectron angular distributions, along with reasonable assumptions about the nuclear dissociation dynamics, gives results in good agreement with recent experimental observations. We also demonstrate that ...

CERN Document Server

We present new 12CO J=3-2 and HCN J=3-2 molecular line maps of the region surrounding the young star AR 6 using the 15 metre James Clerk Maxwell Telescope. AR 6 was previously found to be a double source with both components exhibiting several characteristics of FU Orionis (FUor) eruptive variable stars. Our data indicates that AR 6, like FU Orionis itself, does not possess a CO outflow and likewise, does not show evidence for large amounts of molecular g as in its circumstellar environment. We conclude that from the near-IR to the sub-mm, AR 6 is similar to FU Orionis in several respects. We interpret the lack of significant dust and molecular gas in the circumstellar environment of AR 6, together with the large near-IR thermal excess, as evidence that the sources have exhausted their natal envelopes, that they have at least small hot circumstellar disks, and that they are more evolved than Class I protostars. This, in ...

Energy Technology Data Exchange (ETDEWEB)

We report the direct molecular dynamics simulations for molecular ball bearings composed of fullerene molecules (C{sub 60} and C{sub 20}) and multi-walled carbon nanotubes. The comparison of friction levels indicates that fullerene ball bearings have extremely low friction (with minimal frictional forces of 5.283 x 10{sup -7} and 6.768 x 10{sup -7} nN/atom for C{sub 60} and C{sub 20} bearings) and energy dissipation (lowest dissipation per cycle of 0.013 and 0.016 meV/atom for C{sub 60} and C{sub 20} bearings). A single fullerene inside the ball bearings exhibits various motion statuses of mixed translation and rotation. The influences of the shaft's distortion on the long-ranged potential energy and normal force are discussed. The phonic dissipation mechanism leads to a non-monotonic function between the friction and the load rate for the molecular bearings.