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)

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

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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.

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This contribution is an informal essay based on a talk delivered at the Institute for Mathematics and its Applications (IMA) in Minneapolis, under the summer program in molecular biology, July 18-22, 1994. I exclude many technical details, which can be found elsewhere, and instead focus on the basic ideas of molecular dynamics simulations, with the goal of conveying to students and non-specialists the key concepts of the theory and practice of large-scale simulations. Following a description of the basic idea in molecular dynamics, I discuss some of the practical details involved in simulations of large biological molecules, the numerical timestep problem, and approaches to this problem based on implicit-integration techniques. I end with a perspective of open challenges in the field and directions for future research. 79 refs., 6 figs., 1 tab.

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A high performance liquid chromatography (HPLC) procedure suitable for the simultaneous determination of the molecular size and concentration of macromolecular hyaluronate and proteoglycans in synovial...Full Text Available

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Objective: Given the increasing popularity of motorcycle riding and heightened risk of injury or death associated with being a rider, this study explored rider behavior as a determinant of rider safety and, in particular, key beliefs and motivations that influence such behavior. To enhance the effectiveness of future education and training interventions, it is important to understand riders' own views about what influences how they ride. Specifically, this study sought to identify key determinants of riders' behaviors in relation to the social context of riding, including social and identity-related influences relating to the group (group norms and group identity) as well as the self (moral/personal norm and self-identity). Method: Qualitative research was undertaken via group discussions ...

Science.gov (United States)

The thermostable Thermus aquaticus DNA polymerase (Taq Pol) has been the key factor in transforming the initial PCR method into one with huge impact in molecular biology and biotechnology. Therefore, the development of effective affinity adsorbents for the purification of Taq Pol, as well as other DNA polymerases, attracts the attention of the enzyme manufacturers and the research laboratories. In this report we describe a simple protocol for the purification of Taq Pol from E. coli lysates, leading to enzymes of high specific activity and purity. The protocol is based on a single affinity chromatography step, featuring an immobilized ligand selected from a structure-biased combinatorial library of dNTP-mimetic synthetic ligands. The ligand library was screened for its ability to bind and purify Taq Pol from E. coli lysates. One immobilized ligand (mABSGu) of the general formula X-Trz-Y, bearing 9-aminoethylguanine (AEGu) and aniline-2-sulfonic ...

UK PubMed Central (United Kingdom)

OmpU porins are increasingly recognized as key determinants of pathogenic host Vibrio interactions. Although mechanisms remain incompletely understood, various species, including the...Full Text Available

UK PubMed Central (United Kingdom)

Receptor activator of NF-kB ligand (RANKL) and osteoprotegerin (OPG) play key roles in the pathogenesis of glucocorticoid-induced osteoporosis (GIO). The aim of our study was to determine whether the...Full Text Available

UK PubMed Central (United Kingdom)

Mouse models have dramatically improved our understanding of cancer development and tumor biology. However, these models have shown limited efficacy as tractable systems for unbiased genetic...Full Text Available

CERN Document Server

We investigate the chemical and observational implications of repetitive transient dense core formation in molecular clouds. We allow a transient density fluctuation to form and disperse over a period of 1 Myr, tracing its chemical evolution. We then allow the same gas immediately to undergo further such formation and dispersion cycles. The chemistry of the dense gas in subsequent cycles is similar to that of the first, and a limit cycle is reached quickly (2 - 3 cycles). Enhancement of hydrocarbon abundances during a specific period of evolution is the strongest indicator of previous dynamical history. The molecular content of the diffuse background gas in the molecular cloud is expected to be strongly enhanced by the core formation and dispersion process. Such enhancement may remain for as long as 0.5 Myr. The frequency of repetitive core formation should strongly determine the level of background ...

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Over the decades, basic research in life sciences has profited greatly from the study of the small unicellular fungal species Saccharomyces cerevisiae. This yeast turned out to be key for the identification and understanding of molecular mechanisms that underlay the basic functions of all eukaryotic cells. These include, but are not limited to, the regulatory mechanisms behind cellular reproduction (cell cycle control), cellular morphogenesis (cell polarity, cytoskeleton and membrane trafficking) and the management of cellular information (chromosome biology, transcription and translation). Rapid access to genomic information of many yeast species, combined with bioinformatics analyses, provide information on the evolutionary history of yeasts and the molecular ancestry of their constituen...

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The formation of a through-gut was a key innovation in the evolution of metazoans. There is still controversy regarding the origin of the anus and how it may have been either gained or lost during evolution in different bilaterian taxa. Thus, the study of groups with a blind gut is of great importance for understanding the evolution of this organ system. Here, we describe the morphogenesis and molecular patterning of the blind gut in the sexual triclad Schmidtea polychroa. We identify and analyze the expression of goosecoid, commonly associated with the foregut, and the GATA, ParaHox and T-box genes, members of which commonly are associated with gut regionalization. We show that GATA456a is expressed in the blind gut of triclads, while GATA456b is localized in dorsal parenchymal cells. Goo...

UK PubMed Central (United Kingdom)

BackgroundNematoda diverged from other animals between 600–1,200 million years ago and has become one of the most diverse animal phyla on earth. Most nematodes are free-living...Full Text Available

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The application of differential optical absorption (DOA) techniques for the in-situ determination of the chemical composition of coal gasification process streams is investigated. Absorption spectra of relevant molecular species and the temperature and pressure effects on DOA-determined spectral characteristics of these species will be determined and cataloged. A system will be configured, assembled, and tested.

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Five nomographs have been prepared that facilitate the estimation of cover thickness and cover material volume for the Uranium Mill Tailing Remedial Action Program. Key parameters determined include the cover thickness with either a surface radon flux or a boundary radon air concentration criterion and the total volume of cover material required for two different treatments of the edge slopes. Also included in the engineering guide are descriptions and representative values for the radon source term, the diffusion coefficients and the key meteorological parameters. 16 refs., 7 figs., 2 tabs.

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Conditions of the separation and detection of organic and inorganic anions by gradient ion chromatography and suppressed conductivity detection were studied, and the procedure of gradient elution was optimized. A detection limit of 1 x 10{sup -3} {mu}g x L{sup -1} was obtained using the pre-concentrated column and most relative standard deviations obtained in the determination of seven organic and inorganic anions were below 5%. This method was proved to be simple, rapid and accurate for the separation and determination of low-molecular-weight organic acids and inorganic anions and could be applied in the analysis of the samples from water and steam systems of thermal power plants with satisfactory results. (orig.)

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The results of following the oxidative degradation of a plastic-bonded explosive (PBX 9501) are reported. Into over 1100 sealed containers were placed samples of PBX 9501 and combinations of its components and aged at relatively low temperatures to induce oxidative degradation of the samples. One of the components of the explosive is a poly(ester urethane) polymer and the oxidative degradation of the samples were following by measuring the molecular weight change of the polymer by gel permeation chromatography (coupled with both differential refractive index and multiangle laser light scattering detectors). Multiple temperatures between 40 and 64 degreeC were used to accelerate the aging of the samples. Interesting induction period behavior, along with both molecular weight increasing (cro...

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 ...

International Nuclear Information System (INIS)

Age is a key parameter when deducing the history of plutonium material, i.e. the plutonium produced in the nuclear reactors. This is of vital importance, when a smuggled plutonium sample has been seized and the origin has to be determined. A methodology is described which allows accurately to determine the age of plutonium material by thermal ionisation mass spectrometry using independent parent/daughter relations. This has been demonstrated for Reference Materials of known ages as well as for real samples. The already established method using gamma spectrometry is compared to this. (orig.)

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In this work, a highly-sensitive polymeric membrane ion selective electrode for determination of tetracycline was constructed by using molecularly imprinted polymer (MIP) particles as quasi-ionophore. The water-compatible MIP particles targeting tetracycline were synthesized with tetracycline as a template molecule, methacrylic acid as a functional monomer, ethylene glycol dimethacrylate as a cross-linker, 2,2?-azobisisobutyronitrile as an initiator and lanthanum ion as a mediator. Benefited from the distinctive performance of the quasi-ionophore and the optimized composition of the membrane and the inner filling solution, the lower detection limit of the electrode was decreased to about 1 ? 10?8 mol/l. It exhibited a good electrode slope 59.8 mV/decade near the theoretical Nernstian one, ...

Science.gov (United States)

Molecular dynamics simulations have been used to study the differences between two DNA and RNA 14-mer quadruplexes of analogous sequences. Their structures present a completely different fold: DNA forms a bimolecular quadruplex containing antiparallel strands and diagonal loops; RNA forms an intrastrand parallel quadruplex containing a G-tetrad and an hexad, which dimerizes by hexad stacking. We used a multiscale computational approach combining classical Molecular dynamics simulations and density functional theory calculations to elucidate the difference in stability of the 2-folds and their ability in coordinating cations. The presence of 2'-OH groups in the RNA promotes the formation of a large number of intramolecular hydrogen bonds that account for the difference in fold and stability of the two 14-mers. We observe that the adenines in the RNA quadruplex play a key role in conserving the geometry of the hexad. We ...

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Health risks associated with inhalation of mineral dusts have been identified to a great extent through epidemiology studies, but also have been assessed by conducting subchronic and chronic inhalation studies typically on rodents. However, in vivo studies are softly, time-consuming, requiring complex technologies, and may not yield information on cellular and molecular mechanisms of response. As a result, the use of in vitro cell culture systems has played an important role in studying the toxicology of mineral dusts and providing insight into action mechanisms. This article reviews selected in vitro approaches that are used to investigate the cytotoxic and inflammatory properties of mineral particles and fibers. In addition key findings as they relate to understanding the toxicology of mineral dusts are presented. 165 refs., 1 fig., 5 tab.

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Cryogenic distillation is the main industrial method for separating hydrogen's isotopes, because it presents the advantage of high separating factors and also the possibility of processing great quantities of gases. In the case of multicomponent mixtures the determination of transport for molecular species between the two phases is very difficult owing to the particularities of physical characteristics of each component from the mixture. The transport of molecular species is also strongly influenced by the hydrodynamics of two phases, in strong connection with the dimension of the interface between the vapor and liquid phase. The characteristics of the interface depend on the type and geometry of the separation area: plates or package. The traditional methods of analysis for exchange processes use the concept 'theoretic plate', a physical entity for which the values of concentrations for vapors ...

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The thermodynamic characteristics of adsorption on the surface of graphitized thermal carbon black at 300 K were determined by the molecular statistical method for three phenylalklylamines. The influence of the intramolecular H-bond on the conformation of the molecules compared with structurally related n-alkyl-benzenes was considered. It was shown that the conformations of the molecules could influence chromatographic retention. Conformational isomers stabilized by intramolecular H-bonds were found to retain their structure in adsorption on graphitized thermal carbon black.

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The thermodynamic characteristics of adsorption of sulfur-containing amino acids and their derivatives on the surface of graphitized thermal carbon black were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the S atom in amino acids and the graphite C atom were determined. It was shown that an intramolecular H-bond influenced the adsorption of amino acids on the surface of graphitized thermal carbon black.

UK PubMed Central (United Kingdom)

The Myc oncoprotein is a potent inducer of cell growth, cell cycle progression, and apoptosis. While many direct Myc target genes have been identified, the molecular determinants of Myc’s transcriptional...Full Text Available

International Nuclear Information System (INIS)

Reactive Magnetron Sputtering is a complex process and huge efforts are made addressing the understanding of its fundamental phenomena and the simulation of the deposition process by e.g. Particle in Cell/Monte Carlo (PIC/MC). One of the most uncertain parameters in this reactive sputtering process is the incorporation coefficient of the reactive gas in the growing layer, i.e. the real-time sticking coefficient during deposition. In this work, mass spectrometry is used to deliver more insights on this complex matter. Earlier, a method was developed to determine the incorporation coefficient of the reactive gas molecules in the growing metal film, using mass spectrometry combined with thin film analysis techniques (electron probe microanalysis and x-ray photoelectron spectroscopy). This method delivers a global, realistic incorporation coefficient which can be used in models for the reactive sputtering process. In this work, new insights have been added to the ...

Science.gov (United States)

Henry constants for the adsorption of o- and p-phenylenediamines on the surface of graphitized thermal carbon black within the temperature range 433-479 K were calculated by the molecular statistical method. The parameters of the atom-atom potential function of intermolecular interaction between the nitrogen atom in aniline and isomeric phenylenediamines and the carbon atom of the basal face of graphite were determined. It was shown that an intramolecular H bond influenced the geometry and adsorption properties of o-phenylenediamine.

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Heat transfer through the gas diffusion layer (GDL) is a key process in the design and operation of a PEM fuel cell. The analysis of this process requires determination of the effective thermal conductivity as well as the thermal contact resistance associated with the interface between the GDL and adjacent surfaces/layers. In the present study, a custom-made test bed that allows the separation of effective thermal conductivity and thermal contact resistance in GDLs under vacuum and ambient conditions is described. Measurements under varying compressive loads are performed using Toray carbon paper samples with a porosity of 78% for a range of thicknesses. The measurements are complemented by compact analytical models that achieve good agreement with experimental data. A key finding is that ...

International Nuclear Information System (INIS)

One regenerative path to produce hydrogen is the photo-biological hydrogen production by the green micro-alga Chlamydomonas reinhardtii. This process can be divided into three phases: a growth phase, a phase in which the algae adapt from oxygen production and CO2-fixation to fermentative H2 production, and a phase in which H2 is produced. In a research project carried out at Ruhr-Universitat Bochum, a new developed flat panel bioreactor was investigated. A system analysis was conducted and energetic and environmental key figures were determined. The intention of this assessment on a very early technological stage was to collect first technical data in order to classify the current technological status of the photo-biological H2 production to identify future potentials and to uncover weaknesses. For this reason the key figures were evaluated for the status quo and for two scenarios which allow an outlook on the mid and the ...

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The thermodynamic characteristics of sorption of the isomeric tricyclo[5.2.1.02.6]decane (tetrahydrodicyclopentadiene, TDCPD) molecules were for the first time determined experimentally and by molecular statistical methods under the conditions of gas-adsorption chromatography on graphitized thermal carbon black and gas-liquid chromatography on stationary liquid phases of different polarities (Apiezon L and Carbowax 20M). The effects of the chemical nature of sorbents on the retention of the TDCPD isomers are considered. A procedure for calculating the thermodynamic characteristics of adsorption of molecules with a complex structure is suggested within the framework of the atom-atom approximation of the semiempirical molecular statistical theory of adsorption for the example of isostructura...

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The winter syndrome in the gilthead sea bream Sparus aurata indicates that the species is exposed to critically low temperatures in Mediterranean aquaculture in winter. The present study of metabolic patterns and molecular stress responses during cold exposure was carried out to investigate this ?disease?, in light of the recent concept of oxygen and capacity limited thermal tolerance. The metabolic profile of fuel oxidation was examined by determining the activities of the enzymes hexokinase (HK), aldolase (Ald), pyruvate kinase (PK), l-lactate dehydrogenase (l-LDH), citrate synthase (CS), malate dehydrogenase (MDH) and 3-hydroxyacyl CoA dehydrogenase (HOAD) in heart, red and white muscle after exposure to temperatures of 10, 14 and 18?C. Especially, the increase in LDH activity combined ...

British Library Electronic Table of Contents (United Kingdom)

Any molecule which has a hydrogen atom attached directly to oxygen or nitrogen is capable of hydrogen bonding. The molecular complexes formed by hydrogen have particularly attracted considerable attention to understand the nature of the bond. The hydrogen bonded complexes formed by acetonitrile with certain alcohols such as tertiary butyl alcohol, isoamyl alcohol, cyclohexyl alcohol, hexyl alcohol and diethylene glycol in benzene were studied. The dipole moments of 1:1 complexes of the above said systems were determined at 308K. The dipolar increments for these systems were computed from the bond angle data available from molecular orbital studies. All these studied systems show that polarization interaction dominates in all the complexes.

Science.gov (United States)

A means of determination of a ctive hydrogen of hydroxyl, carboxyl, sulfhydryl, amino, amido and sulfonamido groups by chemical ionization mass spectrometry using ammonia and trideuterioammonia as reagent gases is described. The method is based on exchange of active hydrogen for deuterium occurring during the chemical ionization process using trideuterioammonia, with comparison of m/z for ammonium adduct [M + NH1]+ and trideuterioammonium adduct [M--nH + nD + ND4]+, or of protonated molecular ion [M + H]+ and deuteronated molecular ion [M--nH + nD + D]+ yielding the number of active hydrogens. Applications have been made to several classes of biologically important compounds. PMID:427257

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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 ...

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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 is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, we used as constraints ...

International Nuclear Information System (INIS)

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 is in principle suitable for any flexible molecule. To test the method on three systems of increasing complexity, we used as constraints ...

British Library Electronic Table of Contents (United Kingdom)

Aims A depressed cGMP-dependent protein kinase (PKG) activity is implicated in nitrate tolerance. The present study determines whether the leucine zipper-positive (LZ+) isoform of myosin phosphatase target subunit 1 (MYPT1), a key target protein for PKG actions, is involved in the development of nitrate tolerance. Methods and results Nitrate tolerance in in vitro preparations was obtained by a 24 h incubation with nitroglycerin (NTG). Nitrate tolerance in in vivo preparations was obtained by subcutaneous injection of mice with NTG, and the aortas were used. Protein levels of total MYPT1, MYPT1 (LZ+), PP1Cd, myosin light chain (MLC), and phosphorylated MLC were determined by Western blot analysis. Isometric vessel tension was determined by an organ chamber technique. Protein levels of MYPT1...

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The objective of this research was to determine improved thermal, epithermal, and fast fluxes and several responses at mechanical test surveillance location keys 2, 4, 5, and 7 of the pressure vessel of the Oak Ridge National Laboratory High Flux Isotope Reactor (HFIR) for the beginning of the fuel cycle. The purpose of the research was to provide essential flux data in support of radiation embrittlement studies of the pressure vessel shell and beam tubes at some of the important locations.

International Nuclear Information System (INIS)

This report presents the results of a systems failure analysis study of the CANDU 3 reactor design; the study was performed for the US Nuclear Regulatory Commission. As part of the study a review of the CANDU 3 design documentation was performed, a plant assessment methodology was developed, representative plant initiating events were identified for detailed analysis, and a plant assessment was performed. The results of the plant assessment included classification of the CANDU 3 event sequences that were analyzed, determination of CANDU 3 systems that are ''significant to safety,'' and identification of key operator actions for the analyzed events.

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We present evidence for the creation of an exchange spring in an antiferromagnet due to exchange coupling to a ferromagnet. X-ray magnetic linear dichroism spectroscopy on single crystal Co/NiO(001) shows that a partial domain wall is wound up at the surface of the antiferromagnet when the adjacent ferromagnet is rotated by a magnetic field. We determine the interface exchange stiffness and the antiferromagnetic domain wall energy from the field dependence of the direction of the antiferromagnetic axis, the antiferromagnetic pendant to a ferromagnetic hysteresis loop. The existence of a planar antiferromagnetic domain wall, proven by our measurement, is a key assumption of most exchange bias models.

Science.gov (United States)

Genetics, Genomics, and Molecular Biology USGS scientists develop and integrate new genetic and molecular techniques into systematic analyses to describe individuals and populations of fish .....

CERN Document Server

We outline to the community the value of a Magellanic Clouds Survey that consists of three components: I) a complete-area, high resolution, multi-band UV-near-IR broadband survey; II) a narrowband survey in 7 key nebular filters to cover a statistically significant sample of representative HII regions and a large-area, contiguous survey of the diffuse, warm ISM; and III) a comprehensive FUV spectroscopic survey of 1300 early-type stars. The science areas enabled by such a dataset are as follows: A) assessment of massive star feedback in both HII regions and the diffuse, warm ISM; B) completion of a comprehensive study of the 30 Doradus giant extragalactic HII region (GEHR); C) development and quantitative parameterization of stellar clustering properties; D) extensive FUV studies of early-type stellar atmospheres and their energy distributions; and E) similarly extensive FUV absorption-line studies of molecular cloud structure and ISM ...

International Nuclear Information System (INIS)

The survivability of the final optic, which must sit in the line of sight of high-energy neutrons and gamma rays, is a key issue for any laser-driven inertial fusion energy (IFE) concept. Previous work has concentrated on the use of reflective optics. Here, we introduce and analyze the use of a transmissive final optic for the IFE application. Our experimental work has been conducted at a range of doses and dose rates, including those comparable to the conditions at the IFE final optic. The experimental work, in conjunction with detailed analysis, suggests that a thin, fused silica Fresnel lens may be an attractive option when used at a wavelength of 351 nm. Our measurements and molecular dynamics simulations provide convincing evidence that the radiation damage, which leads to optical absorption, not only saturates but that a 'radiation annealing' effect is observed. A system-level description is provided, including Fresnel lens and phase ...

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The fluorescence, absorption, infrared and Raman spectra of Sm/sub 3/Ga/sub 5/O/sub 12/ have been investigated. The energy-level schemes in the energy range 3000-16000 cm/sup -1/ have been determined. The number and symmetries of the Sm/sub 3/Ga/sub 5/O/sub 12/ crystal normal mode have been obtained by the molecular site group analysis and their comparison with the experiment has been made.

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The authors continued their efforts in studying the mechanism of carbalkoxylation of {sigma}-vinyls bound to platinum(II). In this work, the focus was specifically on the reductive elimination of {alpha},{beta}-unsaturated carboxylic esters form the carbonylated, alkoylated intermediates. Crystal structures of the carbonylated (12) and alkoxylated (13) intermediates were reported. Kinetic and NMR studies indicate that reductive elimination proceeds via a preequilibration involving phosphine dissociation, followed by a rate-determining trans-cis isomerization. 35 refs., 3 figs., 5 tabs.

Science.gov (United States)

The total area ( s m) of Voronoi-Dirichlet polyhedron faces corresponding to all intermolecular contacts of one molecule in the structure of crystals and the total volume of pyramids ( V m) built on such faces and containing the nuclei of atoms participating in intermolecular contacts in their vertices were determined for 19 unsaturated hydrocarbons. The differential molar heat of adsorption of the hydrocarbons on graphitized thermal carbon black was found to be linearly related to the s m or V m integral parameters of their Voronoi-Dirichlet polyhedra. Aromatic hydrocarbons on the one hand and saturated hydrocarbons, olefins, and acetylene on the other are characterized by different dependences because of the special shapes of their molecular Voronoi-Dirichlet polyhedra.

British Library Electronic Table of Contents (United Kingdom)

The interactions of flavonoid, quercetin with sodium dodecyl sulfate (anionic surfactant) and cetyltrimethyl ammonium bromide (cationic surfactant) micelles were investigated. The average location site of quercetin in different micelles was determined by the cyclic voltammetry method with the aid of molecular optimization. The interaction parameters of quercetin with micelles of different charges such as binding constant K and normal binding energy DG were calculated. Furthermore, the morphologic change of the SDS and CTAB spherical micelles and rod-like micelles upon their interaction with quercetin was also observed.

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Molar enthalpies of sublimation of 1,2,4-, 1,2,3-, and 1,3,5-tri-hydroxy-benzene, were obtained from the temperature dependence of the vapor pressure measured by the transpiration method. The molar enthalpies of fusion and molar heat capacities of these compounds were measured by DSC. The measured data sets of vaporization, sublimation and fusion enthalpies were checked for internal consistency. Strength of the inter- and intra-molecular hydrogen bonding in di- and tri-hydroxy-benzenes have been assessed.

British Library Electronic Table of Contents (United Kingdom)

The adsorption of benzyl alcohol and 1-phenylethanol on graphitized thermal carbon black at 300 K is investigated. Thermodynamic characteristics of the adsorption of conformers stable in the gas phase and in the adsorbed state are determined by a molecular statistics method. The geometry of the molecules is optimized using the MP2 and B3LYP methods with a 6-311++G(d,p) basis set. Using the PBE0/6-31G(d) method, it is established that, in the adsorption of benzyl alcohol, two types of interactions, CH?O and OH??GTCB, occur. It is shown that, in 1-phenylethanol, intramolecular interactions are maintained.

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The goal of this study is to determine whether physicists at the Russian Nuclear Weapons Institute can profitably service the need for computer aided drug design (CADD) programs. The Russian physicists` primary competitive advantage is their ability to write particularly efficient code able to work with limited computing power; a history of working with very large, complex modeling systems; an extensive knowledge of physics and mathematics, and price competitiveness. Their primary competitive disadvantage is their lack of biology, and cultural and geographic issues. The first phase of the study focused on defining the competitive landscape, primarily through interviews with and literature searches on the key providers of CADD software. The second phase focused on users of CADD technology to determine deficiencies in the current product offerings, to understand what product they most desired, and to define the potential ...

International Nuclear Information System (INIS)

The determination of Li and proton-capture element abundances in globular cluster (GC) giants allows us to constrain several key questions on the multiple population scenarios in GCs, from formation and early evolution to pollution and dilution mechanisms. In this Letter, we present our results on Li abundances for a large sample of giants in the intermediate-metallicity GC NGC 6121 (M4), for which Na and O have been already determined by Marino et al. The stars analyzed are both below and above the red giant branch bump luminosity. We found that the first and second generation stars share the same Li content, suggesting that a Li production must have occurred. This provides strong observational evidence supporting the scenario in which asymptotic giant branch stars are GC polluters.

British Library Electronic Table of Contents (United Kingdom)

Proper balance control is a key aspect of acitivities of daily living. The aim of this study was to determine the contribution of body weight to predict balance stability. The balance stability of 59 male subjects with BMI ranging from 17.4 to 63.8kg/m2 was assessed using a force platform. The subjects were tested with and without vision. A stepwise multiple regression analysis was used to determine the independent effect of body weight, age, body height and foot length on balance stability (i.e., mean speed of the center of foot pressure). With vision, the stepwise multiple regression revealed that body weight accounted for 52% of the variance of balance stability. The addition of age contributed a further 3% to explain balance control. Without vision, body weight accounted for 54% of the...

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... Symonds, G. J. Wilson, and H. Zhu. 1997. Seismic stratigraphy and structural history of the Reinga Basin and ... ...

British Library Electronic Table of Contents (United Kingdom)

While both sperm number and quality are now recognized to be important in determining the outcome of sperm competition, very few studies have experimentally assessed the influence of these two parameters simultaneously. We studied the effect of sperm quality and number on competitive fertilization success in an internal-fertilizing fish, the guppy (Poecilia reticulata), which is characterized by high levels of sperm competition. We artificially inseminated virgin females with varying proportion of sperm from two competing males, while holding constant the total number of sperm transferred to the female. Sperm morphology and sperm swimming velocity were also determined prior to insemination. The paternity outcome of sperm competition trials was assessed through molecular analyses of the res...

Energy Technology Data Exchange (ETDEWEB)

On efficient glass capillary columns packed with graphitized thermal carbon black (GTCB) the stereoisomers of aromatic and saturated tricyclic hydrocarbons are completely separated and identified. The Henry's adsorption constants of the individual isomers were determined from mixture at different temperatures. Five isomers of perhydroanthracene, five isomers of perhydrofluorene, two isomers of perhydrophenalene, four isomers of perhydroacenaphthene, as well as phenalene, dihydrophenalene, acenaphthene and acenaphthylene were investigated. The increase of the hydrogenization degree of unsaturated tricyclic hydrocarbons reduces the retention. Among the saturated tricyclic isomers the retention becomes shorter with the larger bending of the molecules, i.e. from the molecule having more equatorial bonds to the molecules having more axial connections. The experimentally determined Henry's constants were qualitatively compared with ...

International Nuclear Information System (INIS)

The clinical use of "1"8F-fluorodeoxyglucose (FDG) positron emission tomography in monitoring anticancer treatment is expanding. At the same time a number of radiotracers aiming to image different aspects of tumour biology such as proliferation and apoptosis are being developed. However, the factors determining changes of radiotracer uptake parameters in response to treatment are not well understood. In many cases, cellularity may be the primary determinant of changes of FDG uptake and may confound the interpretation of metabolic changes. Early imaging assessments have in some cases showed transient increases of uptake parameters, commonly termed 'flares', which are likely to be unaffected by cellularity and directly reflect pharmacodynamics at a cellular level. In this review a number of settings where molecular imaging 'flares' have been described are discussed. Such changes may often be clinically informative and warrant ...

Energy Technology Data Exchange (ETDEWEB)

'The objective of this project is to provide a means to optimize ligand architecture for f-block metal recognition. The authors strategy builds on an innovative and successful molecular modeling approach in developing polyether ligand design criteria for the alkali and alkaline earth cations. The hypothesis underlying this proposal is that differences in metal ion binding with multidentate ligands bearing the same number and type of donor groups are primarily attributable to intramolecular steric factors. They propose quantifying these steric factors through the application of molecular mechanics models. The research involves close integration of theoretical and experimental chemistry. The experimental work entails synthesizing novel ligands and experimentally determining structures and binding constants for metal ion complexation by series of ligands in which architecture is systematically varied. The theoretical ...

International Nuclear Information System (INIS)

This study was undertaken to determine the scope and focus for an integrated assessment of climate change impacts on, and adaptation options for, the Cairns Great Barrier Reef (CGBR) region. To achieve this, the authors employed both technical expertise and regional stakeholder input. This document describes the study objectives and the process used to meet these objectives, and provides an overview of the CGBR region, the views of technical experts on potential climate change impacts, stakeholder prioritisation of impacts and adaptation options, a list of perceived knowledge gaps, and a recommended structure for a future integrated assessment in the region. The aim of the study was to determine the scope and focus for an integrated regional assessment of climate change impacts on, and adaptation options for, the CGBR region. The key objectives of the study were: Define and describe the study region; Develop a process for ...

Science.gov (United States)

In an era of unprecedented technological advancement and economic expansion, construction practice continues to evolve but construction education has not changed appreciably since the 1990s. This schism has prompted industry, government, and other key constituents to question the relevancy and efficacy of current programs. The Accreditation Board for Engineering and Technology (ABET) Engineering Criteria 2000 and the American Council for Construction Education (ACCE) emphasizes outcomes over process, and provides an opportunity for stakeholders to help universities define educational goals and objectives and design a curriculum to meet the desired outcomes. While the need for curriculum modification has been acknowledged, the industry position was amorphous and anecdotal and therefore difficult to address. Qualitative methodologies such as formal surveys and structured interviews can be used to capture and quantify industry expectations of the needed attributes ...

Energy Technology Data Exchange (ETDEWEB)

Molar excess volumes, V{sup E}, molar excess enthalpies, H{sup E}, and speeds of sound, u, of o-toluidine (i) + cyclohexane or n-hexane or n-heptane (j) binary mixtures have been determined over entire range of composition at 308.15 K. Speeds of sound data have been utilized to predict isentropic compressibility changes of mixing, {kappa}{sub S}{sup E} of (i + j) mixtures. The observed V{sup E}, H{sup E} and {kappa}{sub S}{sup E} data have been analyzed in terms of Graph theory. The analysis of V{sup E} data by Graph theory reveals that o-toluidine exists as an associated molecular entity and (i + j) mixtures contain 1:1 molecular complex. It has been observed that V{sup E}, H{sup E} and {kappa}{sub S}{sup E} values calculated by Graph theory compare well with their corresponding experimental values. The observed data have also been analyzed in term of Flory theory.

Energy Technology Data Exchange (ETDEWEB)

Chemoheterotrophic thermophilic bacteria were used to achieve enhanced hydrocarbon degradation during slurry-phase treatment of oily waste sludges from petroleum refinery operations. Aerobic and anaerobic bacterial cultures were examined under thermophilic conditions to assess the effects of mode of metabolism on the potential for petroleum hydrocarbon degradation. The study determined that both aerobic and anaerobic thermophilic bacteria are capable of growth on petroleum hydrocarbons. Thermophilic methanogenesis is feasible during the degradation of hydrocarbons when a strict anaerobic condition is achieved in a slurry bioreactor. Aerobic thermophilic bacteria achieved the largest apparent reduction in chemical oxygen demand, freon extractable oil, total and volatile solid,s and polycyclic aromatic hydrocarbons (PAHs) when treating oily waste sludges. The observed shift with time in the molecular weight distribution of hydrocarbon material ...

International Nuclear Information System (INIS)

Angelin Pedra is a specie found in the north of Mato Grosso State in Brazil, where an expressive volume of waste of this wood is produced. An alternative to recycle this waste is to produce wood plastic composites. However, structural and chemical investigations are fundamental to generate information for this use. In the present work, low field NMR was used to determine the spin-lattice and spin-spin relaxation times with objective to investigate the molecular dynamic behavior of the alburnu and cerne regions of Angelin Pedra aiming at a potential use of this waste wood in polymeric composites. The results of the proton spin-lattice relaxation time (T1H) and the proton spin-spin relaxation time (T2H) showed at least three different mobility domains for both regions. Among the values, one was very flexible and other was rigid. Knowing that wood is a polymer composite basically constituted by cellulose, hemicellulose and lignin can attribute the ...

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...

Energy Technology Data Exchange (ETDEWEB)

The size of the market for pulverized activated charcoal and particulate activated charcoal prepared by the Association of Inorganic Chemicals of Japan is 55,000t/y (1987) in total. Individually, some fields showed the expansion such as water purification, water treatment and gas treatment on the one hand, but on the other hand, several fields showed the decline such as sugar refining, dextrin sugar and soda glutamate. As a whole, the market showed no marked fluctuations or a very slight increase. Many of the above usages are traditional in the chemical industry and the food industry, etc., and the new usages developed in the past several years have not grown to influence the statistics as yet. Selection of raw material is the key for determining the character of activated charcoal. And the factors of determining the characteristic features are fine pore, surface area and surface activity (catalystic activity). Furthermore, ...

Science.gov (United States)

A doubly Q-switched laser with both an acousto-optic (AO) modulator and a GaAs saturable absorber can obtain a more symmetric and shorter pulse with high pulse peak power, which has been experimentally proved. The key parameters of an optimally coupled doubly Q-switched laser with both an AO modulator and a GaAs saturable absorber are determined, and a group of general curves are generated for what we believe is the first time, when the single-photon absorption (SPA) and two-photon absorption (TPA) processes of GaAs are combined, and the Gaussian spatial distributions of the intracavity photon density and the initial population-inversion density as well as the influence of the AO Q-switch are considered. These key parameters include the optimal normalized coupling parameter, the optimal normalized GaAs saturable absorber parameters, and the normalized parameters of the AO Q-switch, which can maximize the output energy. ...

UK PubMed Central (United Kingdom)

Sewage waste disposal facilities in the Florida Keys include septic tanks and individual package plants in place of municipal collection facilities in most locations. In Key Largo, both facilities discharge...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

Selectivity control is a key issue in the zeolite facilitated conversion of methanol to hydrocarbons. This work addresses: (a) How the zeolite topology (MFI versus BEA) determines the type of intermediate participating in the catalytic cycle thereby controlling the ethene/propene product selectivity in the methanol to alkenes reaction, and (b) to what extent light alkene formation occurs via aromatic and alkene reaction intermediates for H-ZSM-5. Three catalyst samples have been studied in experiments relying on isotopic labeling. For H-beta, penta- and hexamethylbenzene are involved in an aromatics based hydrocarbon pool type mechanism leading predominantly to propene and the higher alkenes (a very low yield of ethene is observed), whereas for H-ZSM-5, the lower methylbenzenes are the aro...

British Library Electronic Table of Contents (United Kingdom)

Certified reference materials (CRMs) play a critical role in validating the accuracy of nutrient data for food samples. A number of available food CRMs of differing matrix composition have assigned concentrations for various nutrients, along with associated uncertainty intervals (UIs) for those values. These CRMs have been used extensively in the United States Department of Agriculture?s (USDA) ongoing National Food and Nutrient Analysis Program (NFNAP) to monitor the accuracy of assays of key foods and nutrients consumed in the United States. A total of 690 assigned values for individual nutrients, including proximates, vitamins, macroelements, microelements, fatty acids, amino acids, and selected phytochemicals (e.g., carotenoids), were compiled from the certificates of analysis for 63 C...

Energy Technology Data Exchange (ETDEWEB)

The release of {sup 222}Radon to the atmosphere is controlled by the rate of its gas transport through earthen materials. Of the many soil-related parameters, radon diffusion coefficient is the key parameter that characterizes this transport. We compared the radon diffusion coefficients measured at the laboratories for the UMTRA Project with simple empirical correlations developed by others. The empirical correlations predict the radon diffusion coefficient based on the fraction of moisture saturation and porosity. One of the more recent correlations agrees reasonably well with the measurements. In addition, by using a series of correlation curves, we studied the empirical relationships of the. radon diffusion coefficient with the saturated hydraulic conductivity, the fines content, and the moisture saturation in soil. The results reveal that a reliable determination of the long-term moisture and porosity is essential in the design of an ...

British Library Electronic Table of Contents (United Kingdom)

In Europe, the use of anti-EGFR monoclonal antibodies is restricted to Kirsten RAS (KRAS) wild-type colorectal tumors. Information on the KRAS status of the patients tumor is thus key for clinical practice; however, there is little guidance or definition on which KRAS mutations to assess and how to assess them. To ensure the consistency and the quality of KRAS test results in Europe, an interlaboratory control network needs to be set up. This pilot study aimed to identify the variables that need to be assessed in a quality control scheme and to provide a first assessment in a selected set of laboratories. Fourteen different tumor cases were circulated between 13 laboratories by a central laboratory acting as the referent for the mutation status determination. This study illustrated that of...

Energy Technology Data Exchange (ETDEWEB)

Radon migration in porous, earthen materials is characterized by diffusion in both the air and water components of the system as well as by the interaction of the radon between the air and water. The size distribution and configuration of the pore spaces and their moisture distributions are key parameters in determining the radon diffusion coefficient for the bulk material. A mathematical model is developed and presented for calculating radon diffusion coefficients solely from the moisture content and pore size distribution of a soil, reducing the need for resorting to radon diffusion measurements. The resulting diffusion coefficients increase with the median pore diameter of the soil and decrease with increasing widths of the pore size distribution. The calculated diffusion coefficients are suitable for use in simple homogeneous-medium diffusion expressions for predicting radon transport and compare well with measured diffusion coefficients ...

Energy Technology Data Exchange (ETDEWEB)

Lie group methods provide a valuable tool for examininginvariance and non-uniqueness associated with geophysical inverseproblems. The techniques are particularly well suited for the study ofnon-linear inverse problems. Using the infinitesimal generators of thegroup it is possible to move within the null space in an iterativefashion. The key computational step in determining the symmetry groupsassociated with an inverse problem is the singular value decomposition(SVD) of a sparse matrix. I apply the methodology to the eikonal equationand examine the possible solutions associated with a crosswelltomographic experiment. Results from a synthetic test indicate that it ispossible to vary the velocity model significantly and still fit thereference arrival times. the approach is also applied to data fromcorosswell surveys conducted before and after a CO2 injection at the LostHills field in California. The results highlight the fact that a ...

International Nuclear Information System (INIS)

Understanding the dynamic of soil C is a key to managing soil organic matter to enhance soil fertility and ecosystem functioning and reduce trace gas emission from soils. Our objective was to determine the influence of thermically-dry sewage sludge (TSL) and municipal waste compost and the application management on soil (mixed or on soil surface) applied at sludge (TSL) and municipal waste compost and the application management on soil (mixed or on soil surface) applied at two rates of 30 t ha"-1 and 60 t ha"-1, on CO_2 fluxes, microbial biomass C (MBC) and dehydrogenase activity (DH), during an incubation study. (Author)

Science.gov (United States)

The economic benefits of supplemental fuel injections depend, in part, on the coke replacement ratio. An assessment of the accuracy with which blast furnace coke rate may be measured and a determination of the key drivers of coke rate uncertainty are offered, to provide guidance for experiments in high-rate gas injection. Using statistical analysis tools, an expression for the measurement error associated with the various terms of blast furnace carbon balance is developed. Coke rate calculations based on the material balance are most sensitive to coke carbon content and to proper tracking of hot metal tapping schedule.

Energy Technology Data Exchange (ETDEWEB)

Various initiatives have been undertaken by the Federal Energy Regulatory Commission (FERC) to deregulate wholesale electric energy markets. These initiatives have focused on restructuring the transmission systems in the US and recently have culminated in a proposal requiring formation of and participation in regional transmission organizations. The overall form of regulation selected to determine rates for transmission entities as well as underlying regulatory decisions reached on key issues will have profound implications for transmission entities. For example, traditional cost-based regulation would require one set of accounting and reporting rules, while incentive-based regulation may not be subject to those same rules. An overview of some of the major accounting and financial reporting issues that will need to be considered is presented.

CERN Document Server

In key management schemes that realize secure multicast communications encrypted by group keys on a public network, tree structures are often used to update the group keys efficiently. Selcuk and Sidhu have proposed an efficient scheme which updates dynamically the tree structures based on the withdrawal probabilities of members. In this paper, it is shown that Selcuk-Sidhu scheme is asymptotically optimal for the cost of withdrawal. Furthermore, a new key management scheme, which takes account of key update costs of joining in addition to withdrawal, is proposed. It is proved that the proposed scheme is also asymptotically optimal, and it is shown by simulation that it can attain good performance for nonasymptotic cases.

Science.gov (United States)

White spot syndrome virus (WSSV) is the causative agent of the white spot disease of shrimp. Penaeus monodon were captured from Muttukadu Estuary in Chennai, India, transported to the laboratory and maintained in an aerated system with continuous water circulation-biofiltration. WSSV-free P. monodon were challenged by feeding them only once with WSSV-infected tissues of P. monodon. Cumulative mortality (100%) of the infected individuals was determined. Tissues from infected and uninfected shrimp such as muscles, hepatopancreas, heart, gills and eye tissues (100mg of each) and haemolymph (50 microl) were subjected to SDS-PAGE. In infected muscle tissue, six newly expressed proteins were detected. In infected haemolymph, four new proteins and three intensely expressed high molecular weight proteins were observed. Three intensely expressed high molecular weight proteins were detected in infected heart tissue and two new ...

Energy Technology Data Exchange (ETDEWEB)

We have determined the actual RNA sequence of four mitochondrial genes: pcf, nad3, rps12, and coxII. Because plant mitochondrial proteins cannot be predicted from DNA sequences, the actual primary structures of the encoded proteins were unknown. We have gained information concerning the process of RNA editing. Editing can occur before splicing. Our data is consistent with the hypothesis that RNA editing is not simultaneous with transcription. Unlike other systems, the process of editing in plant does not exhibit a discernable direction. As a result of our RNA editing studies, we have produced a number of clones of the proper coding regions tube used for incorporating these mitochondrial genes into the nucleus. 6 refs., 4 figs.

Energy Technology Data Exchange (ETDEWEB)

This renewal request for DOE grant DE-FG02-86ER45238, is dedicated to providing a complete thermodynamic profile of solids fluids, and fluid mixtures, over a wide range of temperatures and pressures. We are partially motivated by technological interest in detonation, combustion, superhard high pressure materials, and high temperature superconductors, which are important components of interest of various DOE laboratories. Our work on fluids and solids, composed of simple molecules, involves the determination of structures, phase transitions, pressure-volume relations, phonon, vibron, and libron modes of excitation, sound velocities, specific heats, thermal expansion, virial coefficients, sublimation energies, and orientational translational, and magnetic correlations. We hope that the study of these systems under extreme thermodynamic conditions will lead to exotic new materials of value, as well as enhanced fundamental understanding.

Science.gov (United States)

uv irradiation (365 nm) of air-saturated methanol solutions of 20 drugs absorbing in the 300 to 400 nm region gave rise to oxygen uptake, as determined with a polarographic oxygen electrode. The drugs were tested for photosensitizing capability by either a Type I (free radical) or a Type II (single molecular oxygen) mechanism. This testing was done by the inclusion of either acrylamide or 2,5-dimethylfuran in the irradiated drug solution, with observation of the subsequent polymerization or oxidation, respectively. Phenothiazine and thiazide derivatives appear capable of photosensitization by both mechanisms; promethazine, trifluoperazine, and furosemide show relatively high reactivity. Diazepam (weak), hexachlorophene, aminacrine, pyrilamine, tetracycline, demeclocyline, quinine, and anthracene (strong) react only by a Type II mechanism, with a photosensitizing efficiency increasing in the order given. A correlation appears to exist with ...

Energy Technology Data Exchange (ETDEWEB)

Protein motions on all timescales faster than molecular tumbling are encoded in the spectral density. The dissection of complex protein dynamics is typically performed using relaxation rates determined at high and ultra-high field. Here we expand this range of the spectral density to low fields through field cycling using the nucleocapsid protein of the SARS coronavirus as a model system. The field-cycling approach enables site-specific measurements of R{sub 1} at low fields with the sensitivity and resolution of a high-field magnet. These data, together with high-field relaxation and heteronuclear NOE, provide evidence for correlated rigid-body motions of the entire {beta}-hairpin, and corresponding motions of adjacent loops with a time constant of 0.8 ns (mesodynamics). MD simulations substantiate these findings and provide direct verification of the time scale and collective nature of these motions.

Energy Technology Data Exchange (ETDEWEB)

Investigates polarographically determined capacitative curves of Soviet anthracite (Removsk seam) in solutions of KCl, HCl, phenol, propyl, butyl, amyl and hexyl alcohols. The curves were found to be asymmetric and to raise quickly in their cathode range. Their dependence on electrolyte concentration and displacements of their zero charge points were observed. Displacement values of zero charge potential were tabulated for organic compounds. It was possible to calculate displacements taking the non-uniformity of coal structure into account. It was further possible to assess surface interactions between coal and adsorbed molecules from the viewpoint of molecular energy. Orientation of phenol and alcohol molecules on the coal surface is also pointed out. 10 refs.

CERN Document Server

Calculations relating to two experiments that demonstrate coherent control of preformed rubidium-85 molecules in a magneto-optical trap using ultrafast laser pulses are presented. In the first experiment, it is shown that pre-associated molecules in an incoherent mixture of states can be made to oscillate coherently using a single ultrafast pulse. A novel mechanism that can transfer molecular population to more deeply bound vibrational levels is used in the second. Optimal parameters of the control pulse are presented for the application of the mechanism to molecules in a magneto-optical trap. The calculations make use of an experimental determination of the initial state of molecules photoassociated by the trapping lasers in the magneto-optical trap and use shaped pulses consistent with a standard ultrafast laser system.

Energy Technology Data Exchange (ETDEWEB)

This project is concerned with the kinetics and mechanisms of aromatic oxidation and soot and fullerenes formation in flames. The objective of the aromatics oxidation work is to identify and measure the concentration of important intermediates and products in benzene oxidation, and to determine reaction mechanisms and kinetics properties consistent with the behavior seen in flames. The research on soot formation is concerned primarily with the particle inception stages, but the work includes study of soot structure at all stages of growth in order to obtain mechanistic information from evidence of growth steps recorded in the structure of the particles. The ultimate objective is to understand how nascent soot particles are formed from high molecular weight compounds, including the roles of planar and curved PAH and the relationship between soot and fullerenes. The objective of the proposed research on fullerenes is to develop a more ...

British Library Electronic Table of Contents (United Kingdom)

Abstract Despite the fact that oxidation is the second most frequent degradation pathway for pharmaceuticals, means of evaluating the oxidative stability of pharmaceutical solids, especially effective stress testing, are still lacking. This paper describes a novel experimental method for peroxide-mediated oxidative stress testing on pharmaceutical solids. The method utilizes urea-hydrogen peroxide, a molecular complex that undergoes solid-state decomposition and releases hydrogen peroxide vapor at elevated temperatures (e.g., 30C), as a source of peroxide. The experimental setting for this method is simple, convenient, and can be operated routinely in most laboratories. The fundamental parameter of the system, that is, hydrogen peroxide vapor pressure, was determined using a modified spect...

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

International Nuclear Information System (INIS)

A statistical pattern recognition method was applied to the analysis of the signals of crosssectional mean void fraction for discriminating gas-liquid two-phase flow regimes. The analysis and discrimination were carried out based on six key flow patterns : bubble, cap-bubble, plug, froth (F_I and F_I_I), and annular flow. For each flow condition 100 void signals with a recording dimension of 1 second were used and transferred to discrete data, the sampling frequency of which was selected at 100 Hz by comparison between correct recognition rates obtained from different frequencies. The magnitude of the time-averaged void fraction was partly employed supplementary to the pattern recognition method. The boundaries between the six flow regimes were determined corresponding to a correct recognition rate of 80 % and drawn on a superficial gas-liquid velocities diagram. These flow boundaries were also compared with those available in the literature. ...

International Nuclear Information System (INIS)

Neutron and gamma ray energy spectra were measured using an NE-213 scintillator at depths of 7.2, 15.2, and 22.2 cm in a tissue-equivalent phantom which was uniformly irradiated on one face by deuterium--tritium (DT) neutrons. Coupled neutron--gamma ray multigroup discrete-ordinates calculations were performed using semi-infinite slab geometry. These calculations were used to supplement the measured spectra below 1 MeV. Similar calculations were performed to study the perturbation in the phantom due to the detector. The measured and calculated spectra were used to determine the kerma distributions for neutrons and gamma rays at each location. The gamma radiation was determined to contribute more than 10% of the total dose at each depth. The calculated kerma also reveals that a knowledge of the gamma ray spectra below 1 MeV is desirable. Key words: neutron--gamma spectra, spectrometry, kerma distributions, coupled multigroup ...

Science.gov (United States)

Designed primarily for Missouri vocational agricultural instructors participating in the Farm Business Management Analysis Program, this instructor's guide, consisting of 10 lessons, deals with adjusting a farm business to increase profits. The following topics are covered in the individual lessons: law and the farm family, planning income tax management, closing the record book and planning cash flow, evaluating family living expenses, determining the most profitable livestock enterprise, determining the most profitable cropping system, planning the farm marketing program, adjusting capital investments to increase net profit, planning for efficient labor use, and controlling costs. Included in each section are suggestions for a review of previous materials covered, an objective, motivational techniques, key points to be addressed in the lesson, information to be introduced during the lesson, guidelines for holding a group ...

Energy Technology Data Exchange (ETDEWEB)

There are certain factors to take into account when determining the suitability of a healthy house site. Power lines, agricultural spraying, vehicle exhaust, and industrial pollution are all potential sources of indoor air contamination. It is recommended that a environmental assessment be done to determine whether there are specific sources of contamination. Good drainage is required. The surrounding landscaping should be open and sunlit, and with low maintenance requirements. Decks and fences made from pressure-treated or chemical treated lumber should be avoided. One of the early decisions in the design process is the choice of the structural system. The key with all foundation types is to control moisture, whether from rain, from the ground, or the condensation of moisture from the air with cooling. The construction frame is sealed away from the occupants by the air/vapor barrier, so only in extreme cases is it ...

Energy Technology Data Exchange (ETDEWEB)

The use of entire plant communities of native species is gaining interest in the green roof industry. Plant communities must be matched with environmental conditions that mimic conditions in their original habitats. Urban built environments do not differ significantly from the rocky outcrops with poor, shallow soil that many plants colonize. This paper provided details of an experiment investigating the impact of plant community structure and species diversity on living roof performance. The aim of the experiment was to determine the impact of species diversity on precipitation interception, nutrient retention, temporal biomass constancy and roof temperature constancy. The diversity treatment included separate monocultures of 8 species in the community, randomly determined mixtures of 4 species, and a mixture of all 8. Functional groups included mosses, liverworts, colonial algae and a mycorrhizal inoculum. In a second experiment, between 1 and ...

Energy Technology Data Exchange (ETDEWEB)

The wavefunction of a particle extends into the classically forbidden barrier region of the potential energy surface. The consequence of this partial delocalisation is the phenomenon of quantum tunnelling, an effect which enables a particle to penetrate a potential barrier of magnitude greater than the energy of the particle. The tunnelling probability is an exponential function of the particle mass. The effect is therefore an important contribution to the behaviour of light atoms, in particular the proton. The hydrogen bond has long been appreciated to be an essential component of many biological and chemical systems, and the proton transfer reaction in the hydrogen bond is fundamental to many of these processes. The proton behaviour in the hydrogen bonds of benzoic acid, acetylacetone and calix-4-arene has been studied. A variety of techniques, both experimental and computational, were adopted for the study of the three hydrogen bonded systems. The complementary spectroscopic ...

International Nuclear Information System (INIS)

The optical, electromagnetic and mechanical properties of thin films (TFs) are directly correlated to their morphology at the nanoscale. This, in concert with the fact that new deposition techniques are enabling the growth of thin films with very complex morphologies, there is an increasing interest in model-based simulation (MBS) for the design of engineering structures (including nanostructures), and increasing computer speeds are beginning to make MBS an effective design tool capable of bridging the nanoscale with the continuum scale, has made it increasingly important to understand how the nanostructure of a thin film impacts its properties at all length scales. The authors have developed the capability to determine the mechanical properties of thin films with amorphous nanostructure by combining molecular dynamics, i.e., position of particles (e.g., atoms or molecules) and their interatomic potential(s), with continuum mechanics ...

Energy Technology Data Exchange (ETDEWEB)

In the present work temperature dependences of heat capacity of carbosilane dendrimers with butyl terminal groups of the third and the fourth generations as well as of the fifth and the sixth generations have been determined first in the range from 6 to 340K and between 6 and 600K, respectively, by precision adiabatic vacuum and dynamic calorimetry. In the above temperature ranges the physical transformations have been detected and their thermodynamic characteristics have been estimated and analyzed. The experimental data were used to calculate standard thermodynamic functions, namely the heat capacity C{sub p}{sup o}(T), enthalpy H{sup o}(T)-H{sup o}(0), entropy S{sup o}(T)-S{sup o}(0) and Gibbs function G{sup o}(T)-H{sup o}(T), for the range from T->0 to (340-600)K. Linear dependences of changing the corresponding thermodynamic functions of the dendrimers on their molecular weight and the number of butyl groups on an outer sphere have ...

Energy Technology Data Exchange (ETDEWEB)

As a series of experimental determinations of the thermal diffusivity of molten alkali halides, this paper describes measurements on five molten alkali metal chlorides (LiCl, NaCl, KCl, RbCl, and CsCl) in the temperature range up to 1440 K by the forced Rayleigh scattering method. K[sub 2]Cr[sub 2]O[sub 7] is employed as a dye substance to color the transparent molten salts. In comparison with the present results converted into thermal conductivity, most of the previous experimental data obtained by steady-state methods show larger values, up to about five times, which may be due to the systematic error caused by the presence of convection and radiation. It is found that the thermal conductivity of these series of molten alkali metal chlorides decreases with increasing molecular weight, and their temperature coefficients are weakly negative. 24 refs., 9 figs., 6 tabs.

Energy Technology Data Exchange (ETDEWEB)

This article provides a survey of neutron scattering experiments in condensed matter research, which are of interest to chemistry. The theoretical background has been treated in a previous issue. The present article consists of two parts. The first part exhibits the range of experimental possibilities by means of a few selected examples. The starting point is classical neutron diffraction by which the position of atomic nuclei may be determined. Additional information on the spatial distribution in the outer electron shells may be obtained via combined X-ray/neutron-diffraction experiments or via the diffraction of polarized neutrons. Progress in instrumentation, due to the development of more intense sources, has influenced especially the fields of small angle scattering and spectroscopy. The second part features domains of research of current interest, where a combination of several neutron scattering techniques may prove to be necessary. Thus, the kinetics of ...

Science.gov (United States)

Abstract High-mobility group box 1 (HMGB1), a damage-associated molecular pattern (DAMP) molecules, favors tissue regeneration via recruitment and activation of leukocytes and stem cells. Here we demonstrate, in a model of acute sterile muscle injury, that regeneration is accompanied by active reactive oxygen species (ROS) production counterbalanced and overcome by the generation of antioxidant moieties. Mitochondria are initially responsible for ROS formation. However, they undergo rapid disruption with almost complete disappearance. Twenty-four hours after injury, we observed a strong induction of MURF1 and atrogin-1 ubiquitin ligases, key signals in activation of the proteasome system and induction of muscle atrophy. At later time points, ROS generation is maintained by nonmitochondrial sources. The antioxidant response occurs in both regenerating fibers and leukocytes that express high levels of free thiols and antioxidant enzymes, such as ...

British Library Electronic Table of Contents (United Kingdom)

Strategic management of key accounts has become an important component of many companies' sales efforts. This research introduces a strategic framework of key account performance that integrates theory from relationship marketing, key account management, and customer equity. Using the three drivers of customer equity - value equity, brand equity, and relationship equity - the framework captures both the relational outcomes (relationship commitment and trust) and financial performance outcomes (profitability and share of spend) of strategic decisions made in key account programs. Implications and future research are then discussed.

Science.gov (United States)

Not Available

Science.gov (United States)

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British Library Electronic Table of Contents (United Kingdom)

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Wastenet

...Correction Discussion Editorial Letter Opinion Review Short Note Technical Note Special Issue all A Systematic Development Method for Rational Drug Design Advances in Molecular Electronic Structure Calculations Algorithms and Molecular Sciences Antimicrobial Agents Application of Density Functional Theory Applications of Density Functional Theory Applications of Molecular Dynamics Atoms in Molecules ...

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

Science.gov (United States)

... PHYSICS ATOMIC AND MOLECULAR PHYSICS AND SPECTROSCOPY NUCLEAR PHYSICS & ELEMENTARY PARTICLE PHYSICS. ...

International Nuclear Information System (INIS)

The Global Nuclear Energy Partnership (GNEP), recently announced by DOE Secretary Bodman, poses significant new challenges with regard to securing, safeguarding, monitoring and tracking nuclear materials. In order to reduce the risk of nuclear proliferation, new technologies must be developed to reduce the risk that nuclear material can be diverted from its intended use. Regardless of the specific nature of the fuel cycle, nuclear forensics and attribution will play key roles to ensure the effectiveness of nonproliferation controls and to deter the likelihood of illicit activities. As the leader of the DHS nuclear and radiological pre-detonation attribution program, LLNL is uniquely positioned to play a national leadership role in this effort. Ensuring that individuals or organizations engaged in illicit trafficking are rapidly identified and apprehended following theft or diversion of nuclear material provides a strong deterrent against unlawful activities. ...

Energy Technology Data Exchange (ETDEWEB)

The NGDRS has facilitated 85% of cores, cuttings, and other data identified available for transfer to the public sector. Over 12 million linear feet of cores and cuttings, in addition to large numbers of paleontological samples and are now available for public use. To date, with industry contributions for program operations and data transfers, the NGDRS project has realized a 6.5 to 1 return on investment to Department of Energy funds. Large-scale transfers of seismic data have been evaluated, but based on the recommendation of the NGDRS steering committee, cores have been given priority because of the vast scale of the seismic data problem relative to the available funding. The rapidly changing industry conditions have required that the primary core and cuttings preservation strategy evolve as well. Additionally, the NGDRS clearinghouse is evaluating the viability of transferring seismic data covering the western shelf of the Florida Gulf Coast. AGI remains actively involved in ...

Energy Technology Data Exchange (ETDEWEB)

Microwave assisted extraction (MAE) is a combination of a microwave technique and conventional solvent extraction used in the modernization of traditional Chinese medicine. The effective component of medicinal herbs is mostly cellular material which can be released via solvent extraction. The material is diffused to solvents via the porous membrane wall. The structure of herb morphology and characteristics of the solute's molecular weight play an important role in the extraction process of target compounds. Astragalus pieces were chosen for this study in which an ultra-filtration membrane method was used to determine the molecular weight distribution characteristics of Astragalus water extraction liquid in the process of MAE. The fine structure of matrix materials was also characterized by scanning election microscopy (SEM). The phenomenon of mass flow and mass transfer in the plant porous media was discussed along ...

International Nuclear Information System (INIS)

Two electroactive polymeric arylene bisimides, namely poly[(4,7,10-trioxatrideca-1,13-diyl)-(1,4,5,8-naphthalenetetracarboxylic bisimide-N,N'-diyl)] and its perylene analogue - poly[(4,7,10-trioxatrideca-1,13-diyl)-(3,4,9,10-perylenetetracarboxylic bisimide-N,N'-diyl)] have been synthesized and studied by cyclic voltammetry, UV-vis-NIR as well as Raman spectroeletrochemistry. Contrary to low molecular weight arylene bisimides, which show a clear two electron, double-step electrochemical reduction (neutral form to radical anion and from radical anion to dianion), in the synthesized polymers multielectron transfers are observed, accompanied with a strong electrochromic effect. However, as probed by cyclic voltammetry, their first reduction step is retarded and covers a wider potential range. We attribute this effect to macromolecular nature of the compounds being reduced and their structural inhomogeneity caused by ?-stacking induced nanoaggregation of bisimide ...

Energy Technology Data Exchange (ETDEWEB)

Detailed chemical kinetic reaction mechanisms are developed for combustion of all nine isomers of heptane (C{sub 7}H{sub 16}), and these mechanisms are tested by simulating autoignition of each isomer under rapid compression machine conditions. The reaction mechanisms focus on the manner in which the molecular structure of each isomer determines the rates and product distributions of possible classes of reactions. The reaction pathways emphasize the importance of alkylperoxy radical isomerizations and addition reactions of molecular oxygen to alkyl and hydroperoxyalkyl radicals. A new reaction group has been added to past models, in which hydroperoxyalkyl radicals that originated with abstraction of an H atom from a tertiary site in the parent heptane molecule are assigned new reaction sequences involving additional internal H atom abstractions not previously allowed. This process accelerates autoignition in fuels with ...

Energy Technology Data Exchange (ETDEWEB)

The influence of substrate temperature on both the implantation and post-annealing characteristics of molecular-ion-implanted 5 x 10{sup 14} cm{sup -2} 77 keV BSi in silicon was investigated in terms of boron depth profiles and damage microstructures. The substrate temperatures under investigation consisted of room temperature (RT) and liquid nitrogen temperature (LT). Post-annealing treatments were performed using rapid thermal annealing (RTA) at 1050 deg, C for 25 s. Boron depth profiles and damage microstructures in both the as-implanted and as-annealed specimens were determined using secondary ion mass spectrometry (SIMS) and transmission electron microscopy (TEM), respectively. The as-implanted results revealed that, compared to the RT specimen, the LT specimen yields a shallower boron depth profile with a reduced tail into the bulk. An amorphous layer containing a smooth amorphous-to-crystalline (a/c) interface is evident in the LT ...

Energy Technology Data Exchange (ETDEWEB)

The sedimentary geometry is determined by several types of stratigraphic surfaces: transgressive surfaces (TS), maximum flooding surfaces (MFS) and downward shift surfaces (DS). They are organized hierarchically into major and minor surfaces from the facies stacking-pattern. These surfaces which are observable on well logs and cores structure the sedimentary architecture and are, therefore, the best candidates to form major seismic reflectors. The well (logs and cores) to seismic (surface seismic) passage involves inherently a change of observation scale. That is from a high resolution sequence stratigraphy (metric to pluri-metric) to a sequence stratigraphy s.l. (decametric to pluri-decametric). This passage is composed of two phases. The first phase consists of the validation of density and sonic logs whose product corresponds to the acoustic impedance. The second phase allows for the modelling of the geological cross section of a field in a synthetic seismic ...

Energy Technology Data Exchange (ETDEWEB)

The Idaho Nuclear Technology and Engineering Center (INTEC) was home to nuclear fuel reprocessing activities for decades at the Idaho National Engineering and Environmental Laboratory. As a result of the reprocessing activities, INTEC has accumulated approximately one million gallons of acidic, radioactive, sodium-bearing waste (SBW). The purpose of this demonstration was to investigate a reforming technology, offered by ThermoChem Waste Remediation, LLC, (TWR) for treatment of SBW into a ''road ready'' waste form that would meet the waste acceptance criteria for the Waste Isolation Pilot Plant (WIPP). TWR is the licensee of Manufacturing Technology Conservation International (MTCI) steam-reforming technology in the field of radioactive waste treatment. A non-radioactive simulated SBW was used based on the known composition of waste tank WM-180 at INTEC. Rhenium was included as a non-radioactive surrogate for technetium. Data was collected to ...

Energy Technology Data Exchange (ETDEWEB)

The Idaho Nuclear Technology and Engineering Center (INTEC) was home to nuclear fuel reprocessing activities for decades at the Idaho National Engineering and Environmental Laboratory. As a result of the reprocessing activities, INTEC has accumulated approximately one million gallons of acidic, radioactive, sodium-bearing waste (SBW). The purpose of this demonstration was to investigate a reforming technology, offered by THORsm Treatment Technologies, LLC, for treatment of SBW into a ''road ready'' waste form that would meet the waste acceptance criteria for the Waste Isolation Pilot Plant (WIPP). A non-radioactive simulated SBW was used based on the known composition of waste tank WM-180 at INTEC. Rhenium was included as a non-radioactive surrogate for technetium. Data was collected to determine the nature and characteristics of the product, the operability of the technology, the composition of the off-gases, and the fate of ...

Energy Technology Data Exchange (ETDEWEB)

Results on the oxidative dehydrogenation of ethane on rare-earth oxide (REO) based catalysts (Na-P-Sm-O, Sm-Sr(Ca)-O, La-Sr-O and Nd-Sr-O) are described. Oxygen adsorption was found to be a key factor which determines the activity of this type of catalysts. Continuous flow experiments in the presence of catalysts which reveal strong oxygen adsorption showed that the reaction mixture is ignited resulting in an enhanced heat generation at the reactor inlet. The heat produced by the oxidative reactions was sufficient under the conditions chosen for the endothermic thermal pyrolysis which takes place preferentially in the gas phase. Ignition of the reaction mixture is an important catalyst function. Contrary to non-catalytic oxidative dehydrogenation, reaction temperatures above 700 C could be achieved without significant external heat input. Ethylene yields of up to 34-45% (S=66-73%) were obtained on REO-based catalysts under non-isothermal ...

Energy Technology Data Exchange (ETDEWEB)

The presence of natural fractures in reservoir rock can significantly enhance gas production, especially in tight gas formations. Any general knowledge of the existence, location, orientation, spatial density, and connectivity of natural fractures, as well as general reservoir structure, that can be obtained prior to active seismic acquisition and drilling can be exploited to identify key areas for subsequent higher resolution active seismic imaging. Current practices for estimating fracture properties before the acquisition of surface seismic data are usually based on the assumed geology and tectonics of the region, and empirical or fracture mechanics-based relationships between stratigraphic curvature and fracturing. The objective of this research is to investigate the potential of multicomponent surface sensor arrays, and passive seismic sources in the form of local earthquakes to identify and characterize potential fractured gas reservoirs located near ...

Energy Technology Data Exchange (ETDEWEB)

This document outlines the Maintenance Implementation Plan (MIP) for the Plutonium Finishing Plant (PFP) located at the Hanford site at Richland, Washington. This MIP describes the PFP maintenance program relative to DOE order 4330.4B. The MIP defines the key actions needed to meet the guidelines of the Order to produce a cost-effective and efficient maintenance program. A previous report identified the presence of significant quantities of Pu-bearing materials within PFP that pose risks to workers. PFP`s current mission is to develop, install and operate processes which will mitigate these risks. The PFP Maintenance strategy is to equip the facility with systems and equipment able to sustain scheduled PFP operations. The current operating run is scheduled to last seven years. Activities following the stabilization operation will involve an Environmental Impact Statement (EIS) to determine future plant activities. This strategy includes ...

CERN Document Server

The narrow emission line spectra of active galactic nuclei are not accurately described by simple photoionization models of single clouds. Recent Hubble Space Telescope images of Seyfert 2 galaxies show that these objects are rich with ionization cones, knots, filaments, and strands of ionized gas. Here we extend to the narrow line region the ``locally optimally emitting cloud'' (LOC) model, in which the observed spectra are predominantly determined by powerful selection effects. We present a large grid of photoionization models covering a wide range of physical conditions and show the optimal conditions for producing many of the strongest emission lines. We show that the integrated narrow line spectrum can be predicted by an integration of an ensemble of clouds, and we present these results in the form of diagnostic line ratio diagrams making comparisons with observations. We also predict key diagnostic line ratios as a function of distance ...

Science.gov (United States)

The purpose of this project is to demonstrate targeted infill and extension drilling opportunities, better determinations of oil-in-place, methods for improved completion efficiency and the suitability of waterflooding in certain shallow-shelf carbonate reservoirs in the Williston Basin, Montana, North Dakota and South Dakota. Cores from five Red River wells in the Bowman-Harding study area have been examined and described in detail; contracts have been awarded for a 3-D survey in Bowman Co., ND and a 2D, multi-component survey in Richland Co.; extended-time pressure buildup data have been analyzed from two wells which are candidates for jetting-lance completion workovers; a 20-day injectivity test has been completed in the Red River (upper member); a jetting-lance completion program has commenced with one job completed and three more scheduled during April; and reservoir data from three key Red River fields in the Bowman-Harding study area has ...

International Nuclear Information System (INIS)

Employing a recently developed Monte-Carlo model, we study the fission of 240Pu induced by neutrons with energies from thermal to just below the threshold for second chance fission. Current measurements of the mean number of prompt neutrons emitted in fission, together with less accurate measurements of the neutron energy spectra, place remarkably fine constraints on predictions of microscopic calculations. In particular, the total excitation energy of the nascent fragments must be specified to within 1MeV to avoid disagreement with measurements of the mean neutron multiplicity. The combination of the Monte-Carlo fission model with a statistical likelihood analysis also presents a powerful tool for the evaluation of fission neutron data. Of particular importance is the fission spectrum, which plays a key role in determining reactor criticality. We show that our approach can be used to develop an estimate of the fission spectrum with ...

Energy Technology Data Exchange (ETDEWEB)

This report describes the cost, performance, and other key characteristics of an innovative technology for determining the presence or absence, and measuring the concentration, of volatile organic compounds (VOCs) and semi-volatile organic compounds (SVOCs) in groundwater and soil, and in gaseous remediation process streams at hazardous waste sites. This new technology is Direct Sampling Ion Trap Mass Spectrometry (DSITMS). DSITMS introduces sample materials directly into an ion trap mass spectrometer by means of a very simple interface, such as a capillary restrictor or a polymer membrane. There is typically very little, if any, sample preparation and no chromatographic separation of the sample constituents. This means that the response of the instrument to the analytes or contaminants in a sample is nearly instantaneous, and that analytical methods based on DSITMS are fast. Analyses are typically completed in less than five minutes, and the ...

Energy Technology Data Exchange (ETDEWEB)

The Department of Energy`s Office of Technology Development initiated an Integrated Demonstration Program at the Savannah River Site in 1989. The objective of this program is to develop, demonstrate, and evaluate innovative technologies that can improve present-day environmental restoration methods. The Integrated Demonstration Program at SRS is entitled ``Cleanup of Organics in Soils and Groundwater at Non-Arid Sites.`` New technologies in the areas of drilling, characterization, monitoring, and remediation are being demonstrated and evaluated for their technical performance and cost effectiveness in comparison with baseline technologies. Present site characterization and monitoring methods are costly, time-consuming, overly invasive, and often imprecise. Better technologies are required to accurately describe the subsurface geophysical and geochemical features of a site and the nature and extent of contamination. More efficient, nonintrusive characterization and monitoring techniques ...

Energy Technology Data Exchange (ETDEWEB)

The phenomena and effects of airblast, ground shock, thermal radiation, cratering and ejecta, and debris cloud and deposition from the eruption of Mt. St. Helens were compared to those that would result from a nuclear explosion to determine if phenomena or effects were analogous and thus might provide useful data for military nuclear weapon effects studies. It is concluded that the phenomena are not analogous. In particular, airblast destruction was caused by clouds of ash driven by subsonic winds, rather than by a supersonic shock wave that would be the damage mechanism of a nuclear explosion. Because of the lack of analogy between the eruption and nuclear explosion phenomena, it appears questionable that any of the effects are analogous; therefore, it is unlikely that anything more of military interest can be gained from studying the effects of the eruption. However, key contacts for further information on the eruption and the associated ...

British Library Electronic Table of Contents (United Kingdom)

Elevated nuclear factor kappa B (NF-@kB) activity and interleukin-6 (IL-6) secretion participates in the pathology of several age and inflammatory-related diseases, including age-related macular degeneration (AMD), in which retinal pigment epithelial cells are the key target. Recent findings reveal that heat shock protein 70 (Hsp70) may affect regulation of NF-@kB. In the current study, effects of Hsp70 expression on NF-@kB RelA/p65 activity were evaluated in human retinal pigment epithelial cells (ARPE-19) by using celastrol, a novel anti-inflammatory compound. Anti-inflammatory properties of celastrol were determined by measuring expression levels of IL-6 and endogenous NF-@kB levels during lipopolysaccharide (LPS) exposure by using enzyme-linked immunosorbent assays (ELISA). Cell viabil...

Energy Technology Data Exchange (ETDEWEB)

For many years, the Lower Cretaceous Sunniland oil-producing fields have been interpreted as reef deposits. Petrologic evidence from cores from field and wildcat wells strongly indicates on the basis of faunal composition and character, that the fields are producing from moundlike shoals. These shoals are considered to have been deposited in a mudflat environment similar to that of present-day Florida Bay. This present-day Florida Bay analog is used to determine the various environmental subzones and controls on the deposition of the Sunniland Formation. This concept of using a model together with a modern analog can be a powerful tool in the exploration of stratigraphic traps. A petrologic and petrophysical study of the Sunniland Formation in the wells that have been drilled in the Florida Bay and Keys areas was made to extend the model and its application throughout the South Florida basin. The evaluation of these wells has produced new ...

Energy Technology Data Exchange (ETDEWEB)

Despite the rapid development of literature pertaining to fundamental (1-4) studies of oxidation catalysis, a general theory of heterogeneous selective oxidation catalysis explaining the selectivity behavior of different metal oxide systems has not yet been developed. Redox mechanisms have been widely invoked in the kinetic and mechanistic descriptions of selective oxidation reactions, suggesting a dynamic behavior of hydrocarbon and oxygen interactions with the catalyst surface. Nevertheless, most of the recent theoretical approaches of this subject matter (5-7) are essentially static in nature. Correlations are made with surface structure on the basis of crystallographic considerations with selectivity being related to the nature, number, bond-strength and nearness of oxygen atoms in the neighborhood of adsorption centers. The effect of the reaction medium on the configuration of the catalyst surface, and thus its influence on the reaction path, are generally not taken into account. ...

UK PubMed Central (United Kingdom)

AbstractIndividual informed consent is a key ethical obligation for clinical studies, but empirical studies show that key requirements are often not met. Common recommendations to strengthen...Full Text Available

UK PubMed Central (United Kingdom)

Food-deprived pigeons were presented with a row of four response keys situated above a grain hopper aperture. At the start of a trial, three of four keys were randomly selected and illuminated white...Full Text Available

Science.gov (United States)

Subcritical cryogenic fluid management has long been recognized as an enabling technology for key

International Nuclear Information System (INIS)

We present a protocol for quantum key distribution using discrete modulation of coherent states of light. Information is encoded in the variable phase of coherent states which can be chosen from a regular discrete set ranging from binary to continuous modulation similar to phase-shift keying in classical communication. Information is decoded by simultaneous homodyne measurement of both quadratures and requires no active choice of basis. The protocol utilizes either direct or reverse reconciliation both with and without postselection. We analyze the security of the protocol and show how to enhance it by the optimal choice of all variable parameters of the quantum signal.

British Library Electronic Table of Contents (United Kingdom)

The A2P-X2+Dv=-3 bands of the 12C14N radical have been observed by time-resolved Fourier transform spectroscopy in the 1850-3100cm-1 region with a wavenumber resolution of 0.025cm-1. The radical was produced in a pulsed positive column discharge in a cyanogene and helium mixture. Seven bands of v=0-3, 1-4, 2-5, 3-6, 4-7, 5-8, and 6-9 were analyzed to give the molecular constants of each state by least-squares fitting of 801 lines. The pulsed discharge was found to be efficient for production of CN in the excited A2P state. The vibrational excitation temperature was determined to be 6680+-835K and 6757+-534K for the A2P and X2+ states, respectively. The population of the A2P was found to be 4% of that of the X2+ state in the time after turning off the discharge.

Energy Technology Data Exchange (ETDEWEB)

Coal ash is a substance that has been mixed into minerals in the earth`s crust during their coalification process. Estimation was made on what kinds of mineral composition have been mixed into coals. Noted first was the kinds of compounds contained in the ash, wherein the ratios of mass in the compounds and minerals were correlated, and selection was made on minerals which are thought correlated. The selection criterion was based on minerals containing silica, alumina, iron oxide, lime and magnesium as compounds. Then, a phase equilibrium line diagram was used to estimate compositions and melting points of minerals which are thought to have been produced from these compounds. By comparing the estimation with the measured melting points of the ashes, mineral compositions thought reasonable were all selected. Assumption was possible on minerals that are thought to have been transferred into coal ash. Compound indications of ashes from 29 kinds of the world`s typical coals were replaced ...

Energy Technology Data Exchange (ETDEWEB)

Radioadapted chicken embryo cells (X-irradiation in ovo with 10 cGy at the 14th day of development with priming periods of 24 h) were treated in vitro by challenge doses of 14 different DNA- and/or chromatin-interactive agents, including X-rays. A decrease in the cellular damage, as measured by scheduled DNA synthesis, was only observed with X-irradiation. Sedimentation of nucleoids as well as viscosity of alkaline lysates from ethidium bromide (0.35-400 {mu}g/ml)-, vovobiocin (125-1800 {mu}g/ml)-, and hyperthermia (30 min at 43 and 45 )-treated cells suggest a higher tendency of radioadapted cells to undergo positive DNA supercoiling. When DNA from adapted and non-adapted chicken embryo cells was used as substrate, neither its digestion by DNase I nor the inhibition of DNase I activity by various DNA-interactive agents was changed in primed cells. From the previous investigations as well as from the present results it is concluded that an increase of tightening of protein-DNA ...

Energy Technology Data Exchange (ETDEWEB)

Metals for potential use in the dissociator and the synthesizer reactors of a distributed solar receiver thermochemical transport loop utilizing SO/sub 3//SO/sub 2//O/sub 2/ molecular chemistry includes stainless steels and iron-base, nickel-base and cobalt-base superalloys. We tested these alloys in SO/sub 2//O/sub 2/ mixtures and SO/sub 3/ gas at 500/sup 0/C and 900/sup 0/C, respectively, for times of up to four weeks. Weight gain measurements were used to determine the oxidation/sulfidation kinetics and electron microprobe analysis was used to measure penetration of oxygen and sulfur into the metal and to identify the formation of internal oxides and sulfides. Results of these tests showed that the most promising candidates are those containing sufficient quantities of both aluminum and chromium alloying additions to be alumina and chromia formers, such as Kanthal A-1, Nimonic 105 and Cabot 214.

Energy Technology Data Exchange (ETDEWEB)

Pd-Si metallic glasses have been utilized as catalysts in the Fischer-Tropsch reaction. The glasses are selective of ethane, whereas the in-situ crystallized glasses select a range of hydrocarbons characteristic of conventional Pd catalysts. This shift in selectivity has been observed in other hydrogenation reactions. Surface crystallization caused by the reaction conditions causes variable selectivity. Crystallization in reaction conditions has been monitored by DSC. During the course of the grant we developed the use of (+)- apopinene (6,6-dimethyl-1R,5R-bicyclo(3.1.1)hept-2-ene) as a molecular probe for determining the number and kinds of active sites on metallic glass catalysts. To accomplish this we conducted many experiments for comparison on other types of catalysts. These were foils, powders, and highly dispersed metals on several different supports. The glassy surfaces appear to be three dimensionally random (hilly or rolling) with ...

Science.gov (United States)

Endoreduplication represents a cell cycle variant during which multiple rounds of DNA replication occur without subsequent chromosome separation and cytokinesis, resulting into a cellular increase of the DNA content. Although the DNA ploidy level of cells is controlled by external stimuli such as light, currently limited knowledge is available on how environmental signals regulate the endoreduplication cycle at the molecular level. Previously, we have demonstrated that the conversion from the mitotic cell cycle into an endoreduplication cycle is mediated by the atypical E2F transcription factor DEL1 that operates as a repressor of endocycle onset. Here, we identified DEL1 as a transcriptional target of the classical E2Fb and E2Fc transcription factors that antagonistically control DEL1 transcript levels through competition for a single E2F cis-acting binding site. Correspondingly with the reported opposite effect of light on the E2Fb and E2Fc protein levels, the ...

CERN Document Server

Cell membranes are studded with protrusions that were thoroughly analyzed with electron microscopy. However, the nanometer-scale three-dimensional motions generated by cell membranes to fit the topography of foreign surfaces and initiate adhesion remain poorly understood. Here, we describe the dynamics of surface deformations displayed by monocytic cells bumping against fibronectin-coated surfaces. We observed membrane undulations with typically 5 nm amplitude and 5-10 second lifetime. Cell membranes behaved as independent units of micrometer size. Cells detected the presence of foreign surfaces at 50 nm separation, resulting in time-dependent amplification of membrane undulations. Molecular contact then ensued with apparent cell-membrane separation of 30-40 nm, and this distance steadily decreased during the following tens of seconds. Contact maturation was associated with in-plane egress of bulky molecules and robust membrane fluctuations. Thus, membrane ...

International Nuclear Information System (INIS)

Systematic analysis of the energy level schemes, ground state absorption (GSA) and covalency effects for the Ni"2"+ ion in Ca_3Sc_2Ge_3O_1_2 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"2"+ and its absorption spectra at both possible crystallographic positions (distorted octahedral Sc"3"+ and tetrahedral Ge"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 (MO) population, it was shown that ...

CERN Document Server

A Langmuir film is a molecularly thin film on the surface of a fluid; we study the evolution of a Langmuir film with two co-existing fluid phases driven by an inter-phase line tension and damped by the viscous drag of the underlying subfluid. Experimentally, we study an 8CB Langmuir film via digitally-imaged Brewster Angle Microscopy (BAM) in a four-roll mill setup which applies a transient strain and images the response. When a compact domain is stretched by the imposed strain, it first assumes a bola shape with two tear-drop shaped reservoirs connected by a thin tether which then slowly relaxes to a circular domain which minimizes the interfacial energy of the system. We process the digital images of the experiment to extract the domain shapes. We then use one of these shapes as an initial condition for the numerical solution of a boundary-integral model of the underlying hydrodynamics and compare the subsequent images of the experiment to the numerical ...

International Nuclear Information System (INIS)

The method of superposition of configurations was applied to the triplet sigma, pi, and delta states of HeH"+ which correlate to the separated atom states of principal quantum number less than or equal to 3. The calculations were done for internuclear separations, 0< or =R< or =65.5 a.u., on a mesh adequate for interpolation. Similar calculations on the singlet states have already been reported. The present calculations complete the accurate evaluation of the potential energy curves for this system which are required for low- and intermediate-energy collision studies. In addition to the energy eigenvalues and eigenfunctions, dipole, gradient, and radial coupling matrix elements were calculated for the sigma and pi states. Primarily, this paper presents information on the eigenvalues. The accuracy of the triplet-state calculations is comparable to that obtained for the singlet states. The similarities and differences in the pattern of avoided crossings for the triplet and singlet ...

Energy Technology Data Exchange (ETDEWEB)

The deactivation rate of a resid hydrotreating catalyst is determined by a complex set of factors involving both chemical and physical changes in the catalyst structure. The various chemical changes that are associated with resid conversion involve thermal and catalytic steps of relatively large molecular weight species with the overall rates significantly affected by mass transfer limitations. The deposition of coke and the variation in the effective promoter level by the accumulation of metals deposited from the resid are the principal factors governing deactivation. The relative importance of mass transfer restrictions on activity and catalyst deactivation can be observed in studies where the average pore diameter of the catalyst has been varied. Several models have been proposed to characterize the deactivation of resid hydroprocessing catalysts. In this paper, the authors discuss some accelerated aging tests with a relatively large pore ...

British Library Electronic Table of Contents (United Kingdom)

Catalase is an important antioxidant protein which can protect organisms against various oxidative stresses by eliminating hydrogen peroxide. The catalase cDNA of Cristaria plicata@?cpCAT@? was cloned from the haemocytes using degenerate primers by the method of 3' and 5' rapid amplification of cDNA ends PCR. The gene is 4863 bp long and has a total of two introns and three exons. The precise size and location of the introns and exons have been determined. In addition the full-length cDNA of cpCAT contained 2618 bp, The cDNA contained a 5' untranslated region (UTR) of 136 nucleotides, the 3' UTR of 979 bp with a canonical polyadenylation signal sequence AATAAA and a polyA tail, and an open reading frame (ORF) of 1503 bp, encoding 501 amino acid residues with 56.86 kDa predicted molecular w...

Energy Technology Data Exchange (ETDEWEB)

Shewanella oneidensis MR-1 is a model environmental organism that possesses diverse respiratory capacities, including the ability to reduce soluble Cr(VI) to sparingly soluble, less toxic Cr(III). Effective bioremediation of Cr-contaminated sites requires knowledge of the molecular mechanisms and regulation of heavy metal resistance and biotransformation by dissimilatory metal-reducing bacteria. Towards this goal, our ERSP-funded work is focused on the identification and functional analysis of genes/proteins comprising the response pathways for chromate detoxification and/or reduction. Previous transcriptomic profiling and whole-cell proteomic analyses implicated the involvement of a functionally undefined DNA-binding response regulator (SO2426) and a putative azoreductase (SO3585) in the chromate stress response of MR-1. Here we describe a detailed functional analysis of SO2426 and SO3585 in order to begin to understand the role of these proteins in the cellular ...

International Nuclear Information System (INIS)

We present differential scanning calorimetry (DSC), X-ray diffractometry, in situ Moessbauer spectroscopy (MS), and transmission electron microscopy (TEM) studies in Metglas ribbons subjected to different heat treatments. The temperature evolution of the hyperfine field H_h_f(T) and the Curie temperature (T_c) of the amorphous phase are determined. The magnetic field originally present in the amorphous phase has a 'normal' behavior, in the sense that it can be described by the Weiss molecular field theory. The total angular momentum of the iron atoms turns out to be 5/2 and this implies Fe"3"+ in which the electronic spins are uncoupled. When the samples are maintained near T_c (#approx#673 K), three new magnetic phases are detected in the Moessbauer spectra, indicating an onset of a crystallization process well below the first crystallization temperature (T_X_1), as determined by DSC (#approx#820 K). The magnetic behavior ...

UK PubMed Central (United Kingdom)

Earlier we have shown that exogenous expression of HIPPI, a molecular partner of Huntingtin interacting protein HIP-1, induces apoptosis and increases expression of caspases-1, -8 and -10 in HeLa and...Full Text Available

British Library Electronic Table of Contents (United Kingdom)

Solid molecular orthohydrogen exhibits orientational order at low temperatures. The orthohydrogen molecules, which are quadrupoles, order in the Pa3 structure. We have simulated this ordering, and explored the behaviour under dilution by spherical parahydrogen molecules.

UK PubMed Central (United Kingdom)

In this study we compared the molecular signalling elicited by rexinoids, selective retinoid X receptor (RXR)-activators, in several organs (i.e. liver, kidney,...Full Text Available

UK PubMed Central (United Kingdom)

A new gadolinium chelating NIR fluorescent molecular probe increases T₁ relaxivity of water protons, facilitating combined optical and magnetic resonance imaging.

Energy Technology Data Exchange (ETDEWEB)

The overall objective of this project was to use molecular genetics to develop strains of bacteria with enhanced ability to remove sulfur from coal, and to obtain data that will allow the performance and economics of a coal biodesulfurization process to be predicted. (VC)

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)

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.)

International Nuclear Information System (INIS)

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

Energy Technology Data Exchange (ETDEWEB)

The objective of this project is to increase oil recovery from fractured reservoirs through improved fundamental understanding of the process of spontaneous imbibition by which oil is displaced from the rock matrix into the fractures. Spontaneous imbibition is fundamentally dependent on the reservoir surface free energy but this has never been investigated for rocks. In this project, the surface free energy of rocks will be determined by using liquids that can be solidified within the rock pore space at selected saturations. Thin sections of the rock then provide a two-dimensional view of the rock minerals and the occupant phases. Saturations and oil/rock, water/rock, and oil/water surface areas will be determined by advanced petrographic analysis and the surface free energy which drives spontaneous imbibition will be determined as a function of increase in wetting phase saturation. The inherent loss in surface free energy ...

Energy Technology Data Exchange (ETDEWEB)

The aim with this project sponsored by Energimyndigheten is to develop a method for calculations of grate boilers fueled by bark. This report describes this project, 'Evaluation Method for Grate Combustion' (EMGC). CFD codes is an engineering tool applicable in the area of the over-grate section called the furnace. This part of the boiler is easy to model for an experienced CFD code user and the results are usually quite satisfactory for evaluating the combustion process in general. Various gas phases reactions and related combustion processes over the burning bed can be simulated including air staging, fuel staging and SNCR. However the simulation needs information of amount and properties of the burning bed products, entering the furnace. The simulation of the in-furnace processes without this information is often just a numerical speculation. A predictive mathematical model based on physical and chemical data for the grate and fuel bed would solve this problem. ...

Energy Technology Data Exchange (ETDEWEB)

Nickel is present in radioactive waste (as activation products {sup 59}Ni and {sup 63}Ni) besides being an element widely distributed in the geosphere and considered for alloys in the engineered barrier systems for underground repositories. For these reasons, within the scope of the OECD Nuclear Energy Agency (NEA) Thermochemical Data Base (TDB) Project a comprehensive review of thermodynamic data has been carried out by the present authors [1]. Over 700 original bibliography sources have been considered, resulting in recommended data for over 50 inorganic species and compounds. Central to the new database are the selections for {delta}{sub f}G{sub m}{sup 0}(Ni{sup 2+}, 298.15 K), established on the basis of re-evaluations of potentiometric data for Ni{sup 2+} | Ni (cr) and S{sub m}{sup 0}(Ni{sup 2+}, 298.15 K) established on the dissolution equilibria for NiSO{sub 4}.7H{sub 2}O(cr). The resulting value for {delta}{sub f}H{sub m}{sup 0}(Ni{sup 2+}, 298.15 K) is consistent with the ...

International Nuclear Information System (INIS)

A number of ion exchange materials are being evaluated as part of the Tank Waste Remediation System (TWRS) Pacific Northwest Laboratory (PNL) Pretreatment Project for the removal of "1"3"7Cs from aqueous tank wastes. Two of these materials are organic resins; a phenol-formaldehyde resin (Duolite CS-100) produced by Rohm and Haas Co. (Philadelphia, Pennsylvania) and a resorcinol-formaldehyde (RF) resin produced by Boulder Scientific Co. (Mead, Colorado). One of the key parameters in the assessment of the organic based ion exchange materials is its useful lifetime in the radioactive and chemical environment that will be encountered during waste processing. The focus of the work presented in this report is the radiation stability of the CS-100 and the RF resins. The scope of the testing included one test with a sample of the CS-100 resin and testing of two batches of the RF resin (BSC-187 and BSC-210). Samples of the exchangers were irradiated with a "6"0Co source to ...

Energy Technology Data Exchange (ETDEWEB)

Accurate automated alignment of laser beams in the National Ignition Facility (NIF) is essential for achieving extreme temperature and pressure required for inertial confinement fusion. The alignment achieved by the integrated control systems relies on algorithms processing video images to determine the position of the laser beam images in real-time. Alignment images that exhibit wide variations in beam quality require a matched-filter algorithm for position detection. One challenge in designing a matched-filter based algorithm is to construct a filter template that is resilient to variations in imaging conditions while guaranteeing accurate position determination. A second challenge is to process the image as fast as possible. This paper describes the development of a new analytical template that captures key recurring features present in the beam image to accurately estimate the beam position under good image quality ...

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 ...

International Nuclear Information System (INIS)

A semi-empirical relation which can be used to determine the total attenuation cross sections of samples containing H, C, N and O in the energy range 145-1332 keV has been derived based on the total attenuation cross sections of several sugars, amino acids and fatty acids. The cross sections have been measured by performing transmission experiments in a narrow beam good geometry set-up by employing a high-resolution hyperpure germanium detector at seven energies of biological importance such as 145.4 keV, 279.2 keV, 514 keV, 661.6 keV, 1115.5 keV, 1173.2 keV and 1332.1 keV. The semi-empirical relation can reproduce the experimental values within 1-2%. The total attenuation cross sections of five elements carbon, aluminium, titanium, copper and zirconium measured in the same experimental set-up at the energies mentioned above have been used in a new matrix method to evaluate the effective atomic numbers and the effective electron densities of samples such as ...

Energy Technology Data Exchange (ETDEWEB)

We prove that the 1984 protocol of Bennett and Brassard (BB84) for quantum key distribution is secure. We first give a key distribution protocol based on entanglement purification, which can be proven secure using methods from Lo and Chau's proof of security for a similar protocol. We then show that the security of this protocol implies the security of BB84. The entanglement purification based protocol uses Calderbank-Shor-Steane codes, and properties of these codes are used to remove the use of quantum computation from the Lo-Chau protocol. (c) 2000 The American Physical Society.

International Nuclear Information System (INIS)

This paper discusses key methods for sustaining quality engineering data, the fundamental principles that these methods are based on, and the methods for supporting the performance of nuclear power plants by the provision of quality engineering data at all times. The concept of an 'engineering data foundation', and a Configuration Management data model are developed. The concepts and methods for managing the integrity of engineering data across many different databases and document systems are developed, including the key concepts of data-positions and data-values, Master Data and Copy Data, and the concept of a 'partnership between people and technology'. (author). 7 refs., 1 tab., 2 figs.

Energy Technology Data Exchange (ETDEWEB)

This work describes the development of a synchronous key based on micro controller to the switching of three-phase power transformers, which makes possible the achievement of tests to register the inrush current, and the previous establishment of the instantaneous values of the voltage firstly applied to different phases of the energy process. This key is a value tool to the development electric power system projects and to the teaching and researching activities at the laboratory related to transitory phenomena and electric system protection.

Science.gov (United States)

although additional research is needed to corroborate such findings. Key words: Avicennia germinans; disturbance; downed wood; Everglades National Park; Hurricane Andrew;...

British Library Electronic Table of Contents (United Kingdom)

Medical Science Liaison (MSL) teams are a well-recognized function within the pharmaceutical and medical products industries. While in most organizations, MSLs have focused on the development of relationships with individual Key Opinion Leaders, progressive companies have realized the value that MSLs can also bring to Key Account Management (KAM). This article discusses the five steps that should be followed in order to successfully integrate the support of Key Accounts into an MSL function. These include understanding the business approach to KAM, identifying what MSL resources are available, developing a comprehensive strategic plan, implementing the plan, and evaluating and making any necessary adjustments. Finally, a case example outlining the experience of a small pharmaceutical compa...

Energy Technology Data Exchange (ETDEWEB)

Summary brochure of GeoPowering the West (GPW) activities, and areas of technology transfer and market transformation. It also provides current contact information for key DOE and national laboratory staff representing the GPW program.

Energy Technology Data Exchange (ETDEWEB)

No abstract prepared.

UK PubMed Central (United Kingdom)

Citrate and lactose fermentation are subject to the same metabolic regulation. In both processes, pyruvate is the key intermediate. Lactococcus lactis subsp. lactis...Full Text Available

UK PubMed Central (United Kingdom)

The existence of thresholds for toxicants is a matter of debate in chemical risk assessment and regulation. Current risk assessment methods are based on the assumption that, in the absence of sufficient...Full Text Available

Energy Technology Data Exchange (ETDEWEB)

In nuclear fuel, in approximately one quarter of the fissions, one of the two formed fission products is gaseous. These are mainly the noble gases xenon and krypton with isotopes of xenon contributing up to 90% of the product gases. These noble fission gases do not combine with other species, and have a low solubility in the normally used uranium oxide matrix. They can be dissolved in the fuel matrix or precipitate in nanometer-sized bubbles within the fuel grain, in micrometer-sized bubbles at the grain boundaries, and a fraction also precipitates in fuel pores, coming from fuel fabrication. A fraction of the gas can also be released into the plenum of the fuel rod. With increasing fission, and therefore burn-up, the ceramic fuel material experiences a transformation of its structure in the 'cooler' rim region of the fuel. A subdivision occurs of the original fuel grains of few microns size into thousands of small grains of sub-micron sizes. Additionally, larger ...

International Nuclear Information System (INIS)

Immunoassays are versatile analytical techniques that had a leading role in various clinical applications, during the last four decades. The studies carried out by Rosalyn Yalow, Solomon Berson and Roger Ekins in the 1960s gave a breakthrough in the development of this novel analytical method. Sensitivity up to femtomolar concentrations, high specificity and universal application to different classes of molecular species made immunoassay a very useful tool in analytical investigation. The expertise acquired by immunochemists in producing antibodies against any antigen and the ability of radiochemists in labeling the antigens with "1"2"5I without affecting the active site are the two main factors responsible for the above development. There are concerns about the safety and health of humans due to the high-level contamination of environment by pesticides, industrial compounds and metals, anabolic steroids in milk and meat products, and presence of mycotoxins in food ...

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.

Science.gov (United States)

The first candidate rotavirus vaccine was a live attenuated oral vaccine made by the classical empirical method of serial passage of virus in tissue culture cells. Current tetravalent vaccine candidates that are in the final stages of efficacy testing in the United States were made by genetic reassortment. This article briefly highlights how advances in the basic understanding of the molecular biology of rotaviruses have facilitated vaccine development. New approaches for second-generation vaccines and improvements in vaccine efficacy based on further exploitation of the tools and knowledge of rotavirus molecular biology and pathogenesis are discussed. PMID:8752289

UK PubMed Central (United Kingdom)

Advances in molecular technologies challenge the different concepts of causality in biology, epidemiology and multistage mathematical models. The lack of integration of the different aspects of causality...Full Text Available

UK PubMed Central (United Kingdom)

The receptor-associated protein (RAP) is a molecular chaperone that binds tightly to certain newly synthesized LDL receptor family members in the endoplasmic reticulum (ER) and facilitates their delivery...Full Text Available

UK PubMed Central (United Kingdom)

The molecular structure, chemical properties, and biological function of the xyloglucan polysaccharide isolated from cell walls of suspension-cultured sycamore (Acer pseudoplatanus)...Full Text Available

UK PubMed Central (United Kingdom)

ConspectusSelf-assembly allows for the preparation of highly complex molecular and supramolecular systems from relatively simple starting materials. Typically, self-assembled...Full Text Available

UK PubMed Central (United Kingdom)

BackgroundOrthology analysis is an important part of data analysis in many areas of bioinformatics such as comparative genomics and molecular phylogenetics. The ever-increasing flood...Full Text Available

UK PubMed Central (United Kingdom)

Orphan G protein-coupled receptors (GPCRs) are receptors lacking endogenous ligands. Found by molecular biological analyses, they became the roots of reverse pharmacology, in which receptors are attempted...Full Text Available

International Science & Technology Center (ISTC)

Comparative Molecular Genetic Monitoring of Myxoviruses Circulating in Populations of Seals Phoca Caspia and Phoca Sibirica in Northern Caspian Region and Lake Baikal

Energy Technology Data Exchange (ETDEWEB)

These proceedings collect papers on the subject of lymphokines. Topics include: DNA-cloning of mouse and human lymphokine genes, inteferons, interleukins, gene expression, tumor necrosis factors, and recombinant DNA.

UK PubMed Central (United Kingdom)

Cellular actions of thyroid hormone may be initiated within the cell nucleus, at the plasma membrane, in cytoplasm, and at the mitochondrion. Thyroid hormone nuclear receptors (TRs) mediate the biological...Full Text Available

UK PubMed Central (United Kingdom)